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 3kd7_1_B DATA FIRST_RESID 8 DATA SEQUENCE SAEAWKNLGN AYYKQGDYQK AIEYYQKALE LDPNNASAWY NLGNAYYKQG DATA SEQUENCE DYQKAIEYYQ KALELDPNNA KAWYRRGNAY YKQGDYQKAI EDYQKALELD 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.583 174.600 -0.028 0.000 1.055 8 S CA 0.000 58.176 58.200 -0.039 0.000 1.107 8 S CB 0.000 63.152 63.200 -0.080 0.000 0.593 9 A N 3.666 126.493 122.820 0.012 0.000 1.911 9 A HA 0.190 4.520 4.320 0.017 0.000 0.212 9 A C 1.206 178.838 177.584 0.080 0.000 1.189 9 A CA 1.114 53.188 52.037 0.061 0.000 0.639 9 A CB -0.391 18.651 19.000 0.070 0.000 0.839 9 A HN 0.925 nan 8.150 nan 0.000 0.449 10 E N 0.304 120.532 120.200 0.046 0.000 2.320 10 E HA 0.530 4.890 4.350 0.017 0.000 0.189 10 E C 1.000 177.608 176.600 0.014 0.000 1.100 10 E CA 0.517 56.956 56.400 0.065 0.000 1.009 10 E CB -0.106 29.631 29.700 0.063 0.000 1.145 10 E HN 0.346 nan 8.360 nan 0.000 0.454 11 A N 0.438 123.206 122.820 -0.087 0.000 1.929 11 A HA -0.066 4.264 4.320 0.017 0.000 0.216 11 A C 1.544 178.987 177.584 -0.235 0.000 1.176 11 A CA 0.845 52.741 52.037 -0.234 0.000 0.628 11 A CB -0.882 17.864 19.000 -0.424 0.000 0.816 11 A HN 0.564 nan 8.150 nan 0.000 0.444 12 W N 0.226 121.516 121.300 -0.017 0.000 2.388 12 W HA -0.055 4.613 4.660 0.014 0.000 0.294 12 W C 2.302 178.823 176.519 0.003 0.000 1.212 12 W CA 1.166 58.496 57.345 -0.025 0.000 1.271 12 W CB 0.061 29.548 29.460 0.044 0.000 1.126 12 W HN 0.237 nan 8.180 nan 0.000 0.535 13 K N 0.753 121.313 120.400 0.267 0.000 2.009 13 K HA -0.222 4.108 4.320 0.017 0.000 0.210 13 K C 1.607 178.317 176.600 0.183 0.000 1.049 13 K CA 1.724 58.172 56.287 0.267 0.000 0.929 13 K CB -0.458 32.178 32.500 0.227 0.000 0.714 13 K HN 0.098 nan 8.250 nan 0.000 0.440 14 N N 1.108 119.863 118.700 0.091 0.000 2.331 14 N HA -0.136 4.614 4.740 0.017 0.000 0.180 14 N C 1.682 177.195 175.510 0.005 0.000 1.019 14 N CA 0.549 53.628 53.050 0.048 0.000 0.881 14 N CB -0.177 38.314 38.487 0.007 0.000 0.972 14 N HN 0.158 nan 8.380 nan 0.000 0.435 15 L N 0.949 122.152 121.223 -0.033 0.000 2.109 15 L HA 0.093 4.443 4.340 0.017 0.000 0.207 15 L C 2.060 178.962 176.870 0.054 0.000 1.086 15 L CA 1.456 56.254 54.840 -0.071 0.000 0.760 15 L CB -1.086 40.846 42.059 -0.212 0.000 0.910 15 L HN 0.085 nan 8.230 nan 0.000 0.437 16 G N -0.681 108.123 108.800 0.006 0.000 2.418 16 G HA2 -0.289 3.681 3.960 0.017 0.000 0.217 16 G HA3 -0.289 3.681 3.960 0.017 0.000 0.217 16 G C 1.424 176.253 174.900 -0.118 0.000 1.158 16 G CA 0.724 45.677 45.100 -0.245 0.000 0.771 16 G HN 0.444 nan 8.290 nan 0.000 0.545 17 N N 1.311 120.056 118.700 0.074 0.000 2.166 17 N HA -0.077 4.673 4.740 0.017 0.000 0.186 17 N C 2.442 178.067 175.510 0.193 0.000 1.019 17 N CA 1.235 54.410 53.050 0.209 0.000 0.856 17 N CB -0.430 38.160 38.487 0.172 0.000 0.993 17 N HN 0.330 nan 8.380 nan 0.000 0.426 18 A N 0.141 123.009 122.820 0.080 0.000 1.898 18 A HA -0.109 4.221 4.320 0.017 0.000 0.216 18 A C 1.957 179.511 177.584 -0.049 0.000 1.181 18 A CA 0.951 52.974 52.037 -0.023 0.000 0.620 18 A CB -0.861 18.050 19.000 -0.149 0.000 0.819 18 A HN 0.296 nan 8.150 nan 0.000 0.442 19 Y N -2.202 118.108 120.300 0.016 0.000 2.200 19 Y HA -0.216 4.344 4.550 0.016 0.000 0.290 19 Y C 2.349 178.229 175.900 -0.033 0.000 1.137 19 Y CA 1.856 59.946 58.100 -0.017 0.000 1.163 19 Y CB -0.588 37.871 38.460 -0.003 0.000 0.988 19 Y HN 0.495 nan 8.280 nan 0.000 0.518 20 Y N 1.341 121.713 120.300 0.121 0.000 2.081 20 Y HA -0.316 4.245 4.550 0.019 0.000 0.280 20 Y C 2.188 178.146 175.900 0.096 0.000 1.163 20 Y CA 1.840 60.038 58.100 0.164 0.000 1.135 20 Y CB -0.219 38.428 38.460 0.312 0.000 0.970 20 Y HN -0.122 nan 8.280 nan 0.000 0.498 21 K N 0.167 120.704 120.400 0.227 0.000 2.283 21 K HA -0.201 4.129 4.320 0.017 0.000 0.202 21 K C 1.651 178.229 176.600 -0.037 0.000 1.048 21 K CA 1.280 57.632 56.287 0.107 0.000 0.948 21 K CB -0.238 32.357 32.500 0.159 0.000 0.742 21 K HN 0.529 nan 8.250 nan 0.000 0.458 22 Q N -0.104 119.647 119.800 -0.082 0.000 2.282 22 Q HA -0.002 4.348 4.340 0.017 0.000 0.205 22 Q C 0.612 176.492 176.000 -0.200 0.000 0.915 22 Q CA 0.436 56.169 55.803 -0.117 0.000 0.949 22 Q CB 0.027 28.695 28.738 -0.117 0.000 1.035 22 Q HN 0.423 nan 8.270 nan 0.000 0.484 23 G N 0.879 109.474 108.800 -0.342 0.000 2.396 23 G HA2 -0.311 3.659 3.960 0.017 0.000 0.242 23 G HA3 -0.311 3.659 3.960 0.017 0.000 0.242 23 G C 0.053 174.327 174.900 -1.043 0.000 1.069 23 G CA 0.269 45.046 45.100 -0.539 0.000 0.633 23 G HN 0.540 nan 8.290 nan 0.000 0.517 24 D N 0.232 120.268 120.400 -0.607 0.000 2.383 24 D HA 0.451 5.101 4.640 0.017 0.000 0.252 24 D C 0.794 176.768 176.300 -0.544 0.000 1.166 24 D CA -0.091 53.637 54.000 -0.454 0.000 0.879 24 D CB 0.249 41.007 40.800 -0.070 0.000 1.164 24 D HN 0.442 nan 8.370 nan 0.000 0.462 25 Y N 1.195 121.472 120.300 -0.038 0.000 2.426 25 Y HA 0.085 4.645 4.550 0.016 0.000 0.249 25 Y C 2.107 177.934 175.900 -0.122 0.000 1.103 25 Y CA -0.516 57.559 58.100 -0.043 0.000 1.256 25 Y CB 0.321 38.742 38.460 -0.064 0.000 1.208 25 Y HN 0.358 nan 8.280 nan 0.000 0.519 26 Q N 1.965 121.742 119.800 -0.039 0.000 2.083 26 Q HA -0.148 4.202 4.340 0.017 0.000 0.198 26 Q C 2.244 178.104 176.000 -0.234 0.000 0.969 26 Q CA 1.910 57.637 55.803 -0.127 0.000 0.838 26 Q CB 0.127 28.800 28.738 -0.109 0.000 0.900 26 Q HN 0.538 nan 8.270 nan 0.000 0.436 27 K N -0.148 120.068 120.400 -0.306 0.000 2.305 27 K HA 0.213 4.543 4.320 0.017 0.000 0.199 27 K C 1.892 178.211 176.600 -0.467 0.000 1.047 27 K CA 0.980 56.934 56.287 -0.555 0.000 0.976 27 K CB -0.537 31.389 32.500 -0.957 0.000 0.765 27 K HN 0.391 nan 8.250 nan 0.000 0.474 28 A N 1.151 123.835 122.820 -0.226 0.000 1.873 28 A HA 0.039 4.369 4.320 0.017 0.000 0.215 28 A C 2.378 179.744 177.584 -0.364 0.000 1.186 28 A CA 1.437 53.346 52.037 -0.214 0.000 0.616 28 A CB -0.316 18.735 19.000 0.084 0.000 0.823 28 A HN 0.457 nan 8.150 nan 0.000 0.442 29 I N -0.425 120.035 120.570 -0.183 0.000 2.163 29 I HA -0.293 3.887 4.170 0.017 0.000 0.243 29 I C 2.557 178.532 176.117 -0.238 0.000 1.085 29 I CA 1.836 63.030 61.300 -0.177 0.000 1.347 29 I CB -0.348 37.451 38.000 -0.335 0.000 1.044 29 I HN 0.514 nan 8.210 nan 0.000 0.408 30 E N 0.443 120.418 120.200 -0.374 0.000 2.130 30 E HA -0.257 4.103 4.350 0.017 0.000 0.196 30 E C 1.922 178.191 176.600 -0.552 0.000 0.998 30 E CA 1.752 57.841 56.400 -0.519 0.000 0.806 30 E CB -0.010 29.238 29.700 -0.752 0.000 0.738 30 E HN 0.541 nan 8.360 nan 0.000 0.459 31 Y N -1.663 118.478 120.300 -0.265 0.000 2.510 31 Y HA 0.045 4.604 4.550 0.015 0.000 0.273 31 Y C 1.487 177.308 175.900 -0.132 0.000 1.119 31 Y CA 0.292 58.270 58.100 -0.203 0.000 1.286 31 Y CB -0.167 38.252 38.460 -0.069 0.000 1.061 31 Y HN 0.150 nan 8.280 nan 0.000 0.542 32 Y N -0.209 120.093 120.300 0.004 0.000 2.286 32 Y HA -0.210 4.351 4.550 0.018 0.000 0.293 32 Y C 2.311 178.113 175.900 -0.162 0.000 1.124 32 Y CA 0.739 58.796 58.100 -0.071 0.000 1.178 32 Y CB -0.044 38.334 38.460 -0.135 0.000 1.010 32 Y HN 0.081 nan 8.280 nan 0.000 0.536 33 Q N 0.449 120.220 119.800 -0.048 0.000 2.119 33 Q HA -0.176 4.174 4.340 0.017 0.000 0.201 33 Q C 2.508 178.409 176.000 -0.166 0.000 0.972 33 Q CA 1.778 57.500 55.803 -0.135 0.000 0.847 33 Q CB -0.197 28.458 28.738 -0.139 0.000 0.903 33 Q HN 0.463 nan 8.270 nan 0.000 0.433 34 K N 0.384 120.654 120.400 -0.217 0.000 2.439 34 K HA 0.143 4.473 4.320 0.017 0.000 0.197 34 K C 1.763 178.197 176.600 -0.277 0.000 1.041 34 K CA 1.071 57.156 56.287 -0.337 0.000 0.970 34 K CB -0.552 31.591 32.500 -0.595 0.000 0.773 34 K HN 0.338 nan 8.250 nan 0.000 0.479 35 A N -0.160 122.602 122.820 -0.097 0.000 1.898 35 A HA 0.506 4.836 4.320 0.017 0.000 0.214 35 A C 1.355 178.930 177.584 -0.016 0.000 1.183 35 A CA 1.534 53.593 52.037 0.037 0.000 0.622 35 A CB -0.185 18.891 19.000 0.128 0.000 0.824 35 A HN 1.258 nan 8.150 nan 0.000 0.444 36 L N -1.945 119.217 121.223 -0.103 0.000 2.439 36 L HA 0.776 5.126 4.340 0.017 0.000 0.270 36 L C 0.496 177.284 176.870 -0.136 0.000 0.972 36 L CA 0.758 55.531 54.840 -0.112 0.000 0.836 36 L CB -0.342 41.623 42.059 -0.158 0.000 1.255 36 L HN 1.668 nan 8.230 nan 0.000 0.404 37 E N 0.823 120.977 120.200 -0.076 0.000 3.213 37 E HA -0.094 4.266 4.350 0.017 0.000 0.374 37 E C 2.095 178.687 176.600 -0.013 0.000 1.500 37 E CA 3.247 59.614 56.400 -0.054 0.000 1.497 37 E CB -1.878 27.761 29.700 -0.102 0.000 1.692 37 E HN 2.625 nan 8.360 nan 0.000 0.494 38 L N -0.090 121.134 121.223 0.002 0.000 2.103 38 L HA 0.240 4.590 4.340 0.017 0.000 0.215 38 L C 1.643 178.548 176.870 0.058 0.000 1.080 38 L CA 3.585 58.458 54.840 0.053 0.000 0.764 38 L CB -0.772 41.354 42.059 0.113 0.000 0.890 38 L HN 1.096 nan 8.230 nan 0.000 0.435 39 D N -3.595 116.833 120.400 0.046 0.000 2.891 39 D HA 0.449 5.099 4.640 0.017 0.000 0.224 39 D C -2.560 173.783 176.300 0.071 0.000 1.321 39 D CA -1.509 52.532 54.000 0.068 0.000 0.929 39 D CB 2.015 42.863 40.800 0.079 0.000 1.551 39 D HN -0.057 nan 8.370 nan 0.000 0.574 40 P HA 0.225 nan 4.420 nan 0.000 0.252 40 P C 0.606 178.163 177.300 0.428 0.000 1.211 40 P CA 0.120 63.368 63.100 0.247 0.000 0.824 40 P CB 0.568 32.398 31.700 0.216 0.000 1.077 41 N N -0.943 117.921 118.700 0.272 0.000 2.353 41 N HA 0.009 4.759 4.740 0.017 0.000 0.185 41 N C 0.458 176.124 175.510 0.259 0.000 1.098 41 N CA 0.315 53.511 53.050 0.244 0.000 0.872 41 N CB -0.519 38.050 38.487 0.137 0.000 0.970 41 N HN 0.016 nan 8.380 nan 0.000 0.467 42 N N 1.747 120.598 118.700 0.251 0.000 2.406 42 N HA 0.068 4.818 4.740 0.017 0.000 0.274 42 N C 0.894 176.598 175.510 0.324 0.000 1.249 42 N CA -0.073 53.100 53.050 0.204 0.000 0.951 42 N CB 0.674 39.232 38.487 0.119 0.000 1.241 42 N HN 0.105 nan 8.380 nan 0.000 0.485 43 A N 2.793 125.777 122.820 0.273 0.000 1.933 43 A HA -0.148 4.181 4.320 0.017 0.000 0.218 43 A C 2.219 179.968 177.584 0.274 0.000 1.175 43 A CA 1.734 53.944 52.037 0.288 0.000 0.628 43 A CB -0.601 18.476 19.000 0.129 0.000 0.814 43 A HN 0.639 nan 8.150 nan 0.000 0.444 44 S N -0.634 115.172 115.700 0.178 0.000 2.423 44 S HA 0.036 4.516 4.470 0.017 0.000 0.231 44 S C 2.027 176.718 174.600 0.152 0.000 1.014 44 S CA 1.330 59.626 58.200 0.159 0.000 0.965 44 S CB -0.381 62.878 63.200 0.098 0.000 0.785 44 S HN 0.766 nan 8.310 nan 0.000 0.495 45 A N -0.107 122.769 122.820 0.094 0.000 1.929 45 A HA 0.042 4.372 4.320 0.017 0.000 0.216 45 A C 1.761 179.258 177.584 -0.144 0.000 1.176 45 A CA 0.969 52.967 52.037 -0.065 0.000 0.628 45 A CB -0.933 17.993 19.000 -0.124 0.000 0.816 45 A HN 0.769 nan 8.150 nan 0.000 0.444 46 W N -1.630 119.700 121.300 0.050 0.000 2.409 46 W HA -0.090 4.578 4.660 0.014 0.000 0.299 46 W C 2.149 178.697 176.519 0.048 0.000 1.203 46 W CA 1.194 58.591 57.345 0.086 0.000 1.298 46 W CB -0.644 28.888 29.460 0.120 0.000 1.127 46 W HN 0.526 nan 8.180 nan 0.000 0.528 47 Y N 1.909 122.321 120.300 0.187 0.000 2.114 47 Y HA -0.282 4.277 4.550 0.015 0.000 0.284 47 Y C 2.183 178.058 175.900 -0.042 0.000 1.143 47 Y CA 2.126 60.313 58.100 0.146 0.000 1.135 47 Y CB -0.892 37.643 38.460 0.126 0.000 0.980 47 Y HN -0.162 nan 8.280 nan 0.000 0.499 48 N N 0.432 118.951 118.700 -0.301 0.000 2.166 48 N HA -0.166 4.584 4.740 0.017 0.000 0.186 48 N C 1.819 176.724 175.510 -1.009 0.000 1.019 48 N CA 1.346 53.949 53.050 -0.745 0.000 0.856 48 N CB -0.561 37.447 38.487 -0.797 0.000 0.993 48 N HN 0.375 nan 8.380 nan 0.000 0.426 49 L N 1.236 121.978 121.223 -0.802 0.000 2.046 49 L HA 0.020 4.370 4.340 0.017 0.000 0.208 49 L C 2.160 178.771 176.870 -0.431 0.000 1.077 49 L CA 1.548 56.031 54.840 -0.594 0.000 0.747 49 L CB -1.264 40.518 42.059 -0.462 0.000 0.896 49 L HN 0.123 nan 8.230 nan 0.000 0.432 50 G N -0.694 107.844 108.800 -0.438 0.000 2.442 50 G HA2 -0.312 3.658 3.960 0.017 0.000 0.219 50 G HA3 -0.312 3.658 3.960 0.017 0.000 0.219 50 G C 1.471 176.034 174.900 -0.561 0.000 1.141 50 G CA 0.773 45.487 45.100 -0.643 0.000 0.763 50 G HN 0.454 nan 8.290 nan 0.000 0.554 51 N N 1.395 119.841 118.700 -0.424 0.000 2.104 51 N HA -0.136 4.614 4.740 0.017 0.000 0.190 51 N C 2.558 178.144 175.510 0.126 0.000 1.024 51 N CA 1.419 54.411 53.050 -0.097 0.000 0.853 51 N CB -0.551 37.752 38.487 -0.306 0.000 1.008 51 N HN 0.327 nan 8.380 nan 0.000 0.424 52 A N 0.701 123.551 122.820 0.049 0.000 1.865 52 A HA -0.166 4.164 4.320 0.017 0.000 0.217 52 A C 2.048 179.535 177.584 -0.163 0.000 1.191 52 A CA 1.227 53.318 52.037 0.090 0.000 0.623 52 A CB -1.155 17.887 19.000 0.071 0.000 0.826 52 A HN 0.354 nan 8.150 nan 0.000 0.444 53 Y N -2.266 117.955 120.300 -0.133 0.000 2.181 53 Y HA -0.274 4.285 4.550 0.015 0.000 0.288 53 Y C 2.392 178.160 175.900 -0.220 0.000 1.146 53 Y CA 1.921 59.913 58.100 -0.180 0.000 1.164 53 Y CB -0.583 37.762 38.460 -0.193 0.000 0.982 53 Y HN 0.506 nan 8.280 nan 0.000 0.515 54 Y N 0.995 121.235 120.300 -0.102 0.000 2.114 54 Y HA -0.339 4.221 4.550 0.017 0.000 0.282 54 Y C 2.360 178.125 175.900 -0.226 0.000 1.165 54 Y CA 2.005 60.036 58.100 -0.114 0.000 1.148 54 Y CB -0.213 38.315 38.460 0.113 0.000 0.972 54 Y HN -0.084 nan 8.280 nan 0.000 0.504 55 K N 0.203 120.552 120.400 -0.085 0.000 2.148 55 K HA -0.137 4.193 4.320 0.017 0.000 0.204 55 K C 2.138 178.404 176.600 -0.558 0.000 1.050 55 K CA 1.375 57.413 56.287 -0.415 0.000 0.942 55 K CB -0.152 31.802 32.500 -0.909 0.000 0.724 55 K HN 0.458 nan 8.250 nan 0.000 0.446 56 Q N -1.506 118.023 119.800 -0.451 0.000 2.291 56 Q HA -0.010 4.340 4.340 0.017 0.000 0.205 56 Q C 0.641 176.476 176.000 -0.276 0.000 0.970 56 Q CA 1.058 56.705 55.803 -0.260 0.000 0.876 56 Q CB 0.311 28.964 28.738 -0.141 0.000 0.935 56 Q HN 0.542 nan 8.270 nan 0.000 0.455 57 G N 0.995 109.500 108.800 -0.491 0.000 2.163 57 G HA2 -0.191 3.779 3.960 0.017 0.000 0.213 57 G HA3 -0.191 3.779 3.960 0.017 0.000 0.213 57 G C -0.231 174.204 174.900 -0.774 0.000 0.991 57 G CA 0.107 44.769 45.100 -0.729 0.000 0.653 57 G HN 0.320 nan 8.290 nan 0.000 0.518 58 D N 0.278 120.381 120.400 -0.495 0.000 2.563 58 D HA 0.423 5.073 4.640 0.017 0.000 0.222 58 D C 1.283 177.439 176.300 -0.241 0.000 1.145 58 D CA -0.685 53.164 54.000 -0.251 0.000 1.001 58 D CB -0.311 40.479 40.800 -0.017 0.000 1.049 58 D HN 0.431 nan 8.370 nan 0.000 0.515 59 Y N 0.727 121.003 120.300 -0.040 0.000 2.293 59 Y HA -0.144 4.416 4.550 0.016 0.000 0.291 59 Y C 2.556 178.443 175.900 -0.021 0.000 1.137 59 Y CA 0.648 58.735 58.100 -0.021 0.000 1.202 59 Y CB -0.007 38.429 38.460 -0.040 0.000 0.990 59 Y HN 0.338 nan 8.280 nan 0.000 0.537 60 Q N 1.052 120.906 119.800 0.091 0.000 2.096 60 Q HA -0.229 4.121 4.340 0.017 0.000 0.204 60 Q C 1.874 177.852 176.000 -0.037 0.000 0.982 60 Q CA 1.687 57.504 55.803 0.023 0.000 0.850 60 Q CB -0.004 28.734 28.738 0.000 0.000 0.901 60 Q HN 0.475 nan 8.270 nan 0.000 0.422 61 K N -0.353 119.991 120.400 -0.092 0.000 2.062 61 K HA -0.058 4.272 4.320 0.017 0.000 0.205 61 K C 2.126 178.726 176.600 -0.000 0.000 1.051 61 K CA 0.806 57.003 56.287 -0.151 0.000 0.941 61 K CB -0.145 32.029 32.500 -0.545 0.000 0.719 61 K HN 0.197 nan 8.250 nan 0.000 0.440 62 A N 1.891 124.700 122.820 -0.018 0.000 1.873 62 A HA -0.215 4.115 4.320 0.017 0.000 0.218 62 A C 2.153 179.678 177.584 -0.099 0.000 1.193 62 A CA 1.621 53.602 52.037 -0.092 0.000 0.629 62 A CB -0.769 18.298 19.000 0.112 0.000 0.826 62 A HN 0.196 nan 8.150 nan 0.000 0.447 63 I N -0.805 119.789 120.570 0.040 0.000 2.226 63 I HA -0.265 3.915 4.170 0.017 0.000 0.245 63 I C 2.573 178.671 176.117 -0.030 0.000 1.100 63 I CA 1.770 63.067 61.300 -0.004 0.000 1.374 63 I CB -0.347 37.567 38.000 -0.145 0.000 1.057 63 I HN 0.549 nan 8.210 nan 0.000 0.413 64 E N 0.524 120.679 120.200 -0.075 0.000 2.058 64 E HA -0.260 4.100 4.350 0.017 0.000 0.194 64 E C 2.178 178.648 176.600 -0.217 0.000 0.997 64 E CA 1.784 58.075 56.400 -0.181 0.000 0.801 64 E CB -0.102 29.427 29.700 -0.285 0.000 0.746 64 E HN 0.516 nan 8.360 nan 0.000 0.450 65 Y N -1.242 119.008 120.300 -0.084 0.000 2.365 65 Y HA -0.087 4.472 4.550 0.015 0.000 0.293 65 Y C 1.925 177.840 175.900 0.025 0.000 1.119 65 Y CA 1.034 59.145 58.100 0.018 0.000 1.203 65 Y CB -0.225 38.246 38.460 0.017 0.000 1.026 65 Y HN 0.161 nan 8.280 nan 0.000 0.549 66 Y N -0.133 120.242 120.300 0.125 0.000 2.181 66 Y HA -0.332 4.226 4.550 0.013 0.000 0.288 66 Y C 2.712 178.553 175.900 -0.098 0.000 1.146 66 Y CA 1.239 59.354 58.100 0.025 0.000 1.164 66 Y CB -0.213 38.223 38.460 -0.040 0.000 0.982 66 Y HN 0.138 nan 8.280 nan 0.000 0.515 67 Q N 0.674 120.484 119.800 0.017 0.000 2.096 67 Q HA -0.213 4.137 4.340 0.017 0.000 0.204 67 Q C 2.063 177.950 176.000 -0.188 0.000 0.982 67 Q CA 1.367 57.096 55.803 -0.122 0.000 0.850 67 Q CB 0.050 28.727 28.738 -0.101 0.000 0.901 67 Q HN 0.166 nan 8.270 nan 0.000 0.422 68 K N -0.227 120.038 120.400 -0.224 0.000 2.211 68 K HA -0.062 4.267 4.320 0.017 0.000 0.203 68 K C 1.800 178.204 176.600 -0.327 0.000 1.050 68 K CA 0.955 56.991 56.287 -0.419 0.000 0.945 68 K CB -0.116 31.887 32.500 -0.828 0.000 0.732 68 K HN 0.303 nan 8.250 nan 0.000 0.451 69 A N 0.814 123.585 122.820 -0.081 0.000 2.014 69 A HA -0.052 4.278 4.320 0.017 0.000 0.218 69 A C 2.146 179.670 177.584 -0.101 0.000 1.163 69 A CA 0.881 52.937 52.037 0.031 0.000 0.652 69 A CB -0.300 18.838 19.000 0.230 0.000 0.808 69 A HN 0.174 nan 8.150 nan 0.000 0.449 70 L N -1.126 119.963 121.223 -0.224 0.000 2.162 70 L HA -0.055 4.295 4.340 0.017 0.000 0.205 70 L C 2.320 179.074 176.870 -0.194 0.000 1.086 70 L CA 0.974 55.599 54.840 -0.358 0.000 0.778 70 L CB -0.495 41.110 42.059 -0.755 0.000 0.928 70 L HN 0.374 nan 8.230 nan 0.000 0.446 71 E N 0.304 120.396 120.200 -0.182 0.000 2.268 71 E HA -0.156 4.204 4.350 0.017 0.000 0.195 71 E C 2.136 178.678 176.600 -0.097 0.000 0.995 71 E CA 0.934 57.257 56.400 -0.129 0.000 0.836 71 E CB 0.086 29.682 29.700 -0.172 0.000 0.763 71 E HN 0.484 nan 8.360 nan 0.000 0.491 72 L N -0.304 120.856 121.223 -0.104 0.000 2.316 72 L HA 0.103 4.453 4.340 0.017 0.000 0.207 72 L C 0.600 177.464 176.870 -0.011 0.000 1.070 72 L CA 0.275 55.084 54.840 -0.051 0.000 0.820 72 L CB 0.562 42.595 42.059 -0.042 0.000 0.992 72 L HN -0.058 nan 8.230 nan 0.000 0.466 73 D N -0.011 120.379 120.400 -0.017 0.000 2.346 73 D HA 0.173 4.823 4.640 0.017 0.000 0.255 73 D C -1.995 174.315 176.300 0.016 0.000 1.276 73 D CA -1.843 52.163 54.000 0.008 0.000 0.941 73 D CB 1.393 42.199 40.800 0.010 0.000 1.199 73 D HN -0.132 nan 8.370 nan 0.000 0.537 74 P HA 0.038 nan 4.420 nan 0.000 0.245 74 P C 0.412 177.924 177.300 0.355 0.000 1.212 74 P CA 0.225 63.471 63.100 0.244 0.000 0.774 74 P CB 0.501 32.354 31.700 0.256 0.000 0.999 75 N N -0.251 118.561 118.700 0.186 0.000 2.373 75 N HA -0.022 4.728 4.740 0.017 0.000 0.181 75 N C 0.608 176.202 175.510 0.141 0.000 1.082 75 N CA 0.262 53.405 53.050 0.156 0.000 0.885 75 N CB -0.609 37.927 38.487 0.082 0.000 0.977 75 N HN 0.056 nan 8.380 nan 0.000 0.462 76 N N 1.737 120.497 118.700 0.099 0.000 2.498 76 N HA 0.083 4.833 4.740 0.017 0.000 0.277 76 N C 0.813 176.397 175.510 0.124 0.000 1.208 76 N CA -0.105 52.955 53.050 0.015 0.000 1.029 76 N CB 0.453 38.868 38.487 -0.120 0.000 1.403 76 N HN 0.093 nan 8.380 nan 0.000 0.500 77 A N 4.065 126.987 122.820 0.170 0.000 2.019 77 A HA -0.167 4.163 4.320 0.017 0.000 0.219 77 A C 1.962 179.677 177.584 0.218 0.000 1.164 77 A CA 1.252 53.442 52.037 0.255 0.000 0.644 77 A CB -0.144 18.936 19.000 0.133 0.000 0.805 77 A HN 0.695 nan 8.150 nan 0.000 0.449 78 K N -0.022 120.422 120.400 0.073 0.000 2.097 78 K HA -0.034 4.296 4.320 0.017 0.000 0.206 78 K C 2.185 178.859 176.600 0.124 0.000 1.049 78 K CA 1.208 57.548 56.287 0.088 0.000 0.933 78 K CB -0.327 32.122 32.500 -0.085 0.000 0.717 78 K HN 0.415 nan 8.250 nan 0.000 0.442 79 A N 0.530 123.319 122.820 -0.052 0.000 1.968 79 A HA -0.102 4.228 4.320 0.017 0.000 0.217 79 A C 1.759 179.262 177.584 -0.134 0.000 1.169 79 A CA 0.771 52.783 52.037 -0.042 0.000 0.638 79 A CB -0.752 18.186 19.000 -0.103 0.000 0.812 79 A HN 0.428 nan 8.150 nan 0.000 0.446 80 W N -1.548 119.760 121.300 0.013 0.000 2.381 80 W HA -0.158 4.511 4.660 0.016 0.000 0.301 80 W C 2.164 178.704 176.519 0.036 0.000 1.205 80 W CA 1.295 58.657 57.345 0.027 0.000 1.285 80 W CB -0.470 29.027 29.460 0.061 0.000 1.133 80 W HN 0.551 nan 8.180 nan 0.000 0.521 81 Y N 1.126 121.557 120.300 0.217 0.000 2.200 81 Y HA -0.137 4.422 4.550 0.015 0.000 0.290 81 Y C 2.288 178.225 175.900 0.060 0.000 1.137 81 Y CA 1.681 59.904 58.100 0.205 0.000 1.163 81 Y CB -0.521 38.048 38.460 0.181 0.000 0.988 81 Y HN -0.192 nan 8.280 nan 0.000 0.518 82 R N -0.178 120.109 120.500 -0.355 0.000 2.153 82 R HA -0.022 4.328 4.340 0.017 0.000 0.218 82 R C 2.414 178.243 176.300 -0.784 0.000 1.072 82 R CA 0.825 56.489 56.100 -0.725 0.000 0.990 82 R CB -0.211 29.652 30.300 -0.727 0.000 0.889 82 R HN 0.316 nan 8.270 nan 0.000 0.452 83 R N 0.454 120.557 120.500 -0.661 0.000 2.115 83 R HA -0.069 4.281 4.340 0.017 0.000 0.226 83 R C 2.142 178.289 176.300 -0.256 0.000 1.100 83 R CA 1.281 57.152 56.100 -0.382 0.000 0.980 83 R CB -0.266 29.891 30.300 -0.238 0.000 0.875 83 R HN 0.245 nan 8.270 nan 0.000 0.445 84 G N 0.829 109.487 108.800 -0.238 0.000 2.421 84 G HA2 -0.287 3.683 3.960 0.017 0.000 0.216 84 G HA3 -0.287 3.683 3.960 0.017 0.000 0.216 84 G C 1.110 175.844 174.900 -0.276 0.000 1.171 84 G CA 0.776 45.594 45.100 -0.470 0.000 0.775 84 G HN 0.317 nan 8.290 nan 0.000 0.543 85 N N 1.331 119.920 118.700 -0.184 0.000 2.104 85 N HA -0.082 4.667 4.740 0.017 0.000 0.190 85 N C 2.432 178.108 175.510 0.277 0.000 1.024 85 N CA 1.411 54.482 53.050 0.036 0.000 0.853 85 N CB -0.584 37.749 38.487 -0.256 0.000 1.008 85 N HN 0.335 nan 8.380 nan 0.000 0.424 86 A N 0.161 123.125 122.820 0.240 0.000 1.873 86 A HA -0.118 4.212 4.320 0.017 0.000 0.215 86 A C 2.015 179.642 177.584 0.071 0.000 1.186 86 A CA 1.005 53.242 52.037 0.332 0.000 0.616 86 A CB -1.105 18.110 19.000 0.358 0.000 0.823 86 A HN 0.392 nan 8.150 nan 0.000 0.442 87 Y N -2.365 117.971 120.300 0.060 0.000 2.207 87 Y HA -0.311 4.248 4.550 0.015 0.000 0.287 87 Y C 2.392 178.256 175.900 -0.060 0.000 1.156 87 Y CA 1.670 59.754 58.100 -0.026 0.000 1.182 87 Y CB -0.349 38.084 38.460 -0.047 0.000 0.979 87 Y HN 0.535 nan 8.280 nan 0.000 0.521 88 Y N 1.135 121.495 120.300 0.101 0.000 2.163 88 Y HA -0.236 4.324 4.550 0.016 0.000 0.288 88 Y C 2.259 178.156 175.900 -0.004 0.000 1.136 88 Y CA 1.452 59.630 58.100 0.131 0.000 1.147 88 Y CB -0.162 38.477 38.460 0.299 0.000 0.987 88 Y HN -0.165 nan 8.280 nan 0.000 0.509 89 K N 0.370 120.806 120.400 0.060 0.000 2.103 89 K HA -0.235 4.095 4.320 0.017 0.000 0.207 89 K C 1.934 178.295 176.600 -0.398 0.000 1.048 89 K CA 1.862 57.998 56.287 -0.252 0.000 0.930 89 K CB -0.383 31.689 32.500 -0.714 0.000 0.716 89 K HN 0.598 nan 8.250 nan 0.000 0.444 90 Q N -1.045 118.540 119.800 -0.358 0.000 2.167 90 Q HA -0.062 4.288 4.340 0.017 0.000 0.202 90 Q C 1.130 176.944 176.000 -0.312 0.000 0.970 90 Q CA 1.100 56.743 55.803 -0.267 0.000 0.855 90 Q CB 0.191 28.853 28.738 -0.126 0.000 0.911 90 Q HN 0.588 nan 8.270 nan 0.000 0.438 91 G N 1.087 109.576 108.800 -0.518 0.000 2.179 91 G HA2 -0.195 3.775 3.960 0.017 0.000 0.220 91 G HA3 -0.195 3.775 3.960 0.017 0.000 0.220 91 G C -0.127 174.159 174.900 -1.024 0.000 0.990 91 G CA 0.094 44.648 45.100 -0.910 0.000 0.646 91 G HN 0.305 nan 8.290 nan 0.000 0.517 92 D N 0.480 120.540 120.400 -0.566 0.000 2.608 92 D HA 0.358 5.008 4.640 0.017 0.000 0.224 92 D C 1.368 177.498 176.300 -0.284 0.000 1.123 92 D CA -0.565 53.226 54.000 -0.348 0.000 1.030 92 D CB -0.529 40.165 40.800 -0.177 0.000 1.093 92 D HN 0.511 nan 8.370 nan 0.000 0.497 93 Y N 0.350 120.628 120.300 -0.036 0.000 2.333 93 Y HA -0.183 4.377 4.550 0.017 0.000 0.290 93 Y C 2.443 178.352 175.900 0.015 0.000 1.144 93 Y CA 0.326 58.443 58.100 0.027 0.000 1.228 93 Y CB 0.146 38.626 38.460 0.033 0.000 0.985 93 Y HN 0.223 nan 8.280 nan 0.000 0.542 94 Q N 0.926 120.771 119.800 0.076 0.000 2.030 94 Q HA -0.182 4.168 4.340 0.017 0.000 0.204 94 Q C 2.044 177.997 176.000 -0.079 0.000 0.986 94 Q CA 1.409 57.216 55.803 0.006 0.000 0.843 94 Q CB -0.303 28.414 28.738 -0.034 0.000 0.904 94 Q HN 0.412 nan 8.270 nan 0.000 0.420 95 K N 0.001 120.255 120.400 -0.242 0.000 2.283 95 K HA -0.020 4.310 4.320 0.017 0.000 0.202 95 K C 1.885 178.304 176.600 -0.302 0.000 1.048 95 K CA 0.875 56.861 56.287 -0.502 0.000 0.948 95 K CB -0.063 31.680 32.500 -1.261 0.000 0.742 95 K HN 0.146 nan 8.250 nan 0.000 0.458 96 A N 1.621 124.381 122.820 -0.100 0.000 1.840 96 A HA -0.085 4.245 4.320 0.017 0.000 0.214 96 A C 2.221 179.725 177.584 -0.134 0.000 1.198 96 A CA 0.906 52.887 52.037 -0.093 0.000 0.608 96 A CB -0.537 18.573 19.000 0.184 0.000 0.839 96 A HN 0.127 nan 8.150 nan 0.000 0.443 97 I N -0.253 120.404 120.570 0.145 0.000 2.151 97 I HA -0.327 3.853 4.170 0.017 0.000 0.243 97 I C 2.595 178.786 176.117 0.123 0.000 1.080 97 I CA 2.003 63.441 61.300 0.229 0.000 1.339 97 I CB -0.382 37.726 38.000 0.180 0.000 1.039 97 I HN 0.563 nan 8.210 nan 0.000 0.409 98 E N 1.021 121.244 120.200 0.038 0.000 2.070 98 E HA -0.306 4.054 4.350 0.017 0.000 0.197 98 E C 1.616 178.226 176.600 0.018 0.000 1.004 98 E CA 2.160 58.565 56.400 0.009 0.000 0.805 98 E CB 0.002 29.689 29.700 -0.021 0.000 0.744 98 E HN 0.451 nan 8.360 nan 0.000 0.451 99 D N -0.977 119.453 120.400 0.049 0.000 2.183 99 D HA -0.103 4.547 4.640 0.017 0.000 0.203 99 D C 1.566 177.949 176.300 0.138 0.000 0.969 99 D CA 0.879 54.969 54.000 0.150 0.000 0.842 99 D CB -0.242 40.682 40.800 0.206 0.000 0.957 99 D HN 0.385 nan 8.370 nan 0.000 0.484 100 Y N 0.794 121.191 120.300 0.161 0.000 2.242 100 Y HA -0.148 4.413 4.550 0.017 0.000 0.291 100 Y C 2.474 178.412 175.900 0.064 0.000 1.137 100 Y CA 0.584 58.772 58.100 0.147 0.000 1.181 100 Y CB 0.046 38.593 38.460 0.144 0.000 0.989 100 Y HN -0.020 nan 8.280 nan 0.000 0.527 101 Q N 0.050 119.951 119.800 0.170 0.000 2.119 101 Q HA -0.213 4.137 4.340 0.017 0.000 0.201 101 Q C 2.068 178.034 176.000 -0.057 0.000 0.972 101 Q CA 1.371 57.201 55.803 0.046 0.000 0.847 101 Q CB -0.100 28.647 28.738 0.016 0.000 0.903 101 Q HN 0.143 nan 8.270 nan 0.000 0.433 102 K N 0.754 121.056 120.400 -0.163 0.000 2.148 102 K HA -0.068 4.262 4.320 0.017 0.000 0.204 102 K C 1.754 178.141 176.600 -0.355 0.000 1.050 102 K CA 1.200 57.232 56.287 -0.426 0.000 0.942 102 K CB -0.274 31.659 32.500 -0.945 0.000 0.724 102 K HN 0.201 nan 8.250 nan 0.000 0.446 103 A N 0.158 122.918 122.820 -0.100 0.000 1.930 103 A HA -0.044 4.286 4.320 0.017 0.000 0.217 103 A C 2.025 179.623 177.584 0.024 0.000 1.175 103 A CA 1.189 53.265 52.037 0.065 0.000 0.627 103 A CB -0.496 18.669 19.000 0.276 0.000 0.815 103 A HN 0.284 nan 8.150 nan 0.000 0.443 104 L N -0.855 120.377 121.223 0.014 0.000 2.313 104 L HA -0.092 4.258 4.340 0.017 0.000 0.214 104 L C 2.292 179.144 176.870 -0.031 0.000 1.119 104 L CA 0.924 55.760 54.840 -0.006 0.000 0.809 104 L CB -0.351 41.709 42.059 0.003 0.000 0.933 104 L HN 0.431 nan 8.230 nan 0.000 0.449 105 E N 0.038 120.203 120.200 -0.058 0.000 2.208 105 E HA -0.135 4.225 4.350 0.017 0.000 0.193 105 E C 2.165 178.733 176.600 -0.054 0.000 0.988 105 E CA 0.819 57.179 56.400 -0.066 0.000 0.828 105 E CB 0.109 29.749 29.700 -0.101 0.000 0.763 105 E HN 0.457 nan 8.360 nan 0.000 0.478 106 L N 0.320 121.512 121.223 -0.050 0.000 2.130 106 L HA 0.026 4.376 4.340 0.017 0.000 0.200 106 L C 0.707 177.571 176.870 -0.010 0.000 1.075 106 L CA 0.530 55.356 54.840 -0.022 0.000 0.768 106 L CB 0.050 42.111 42.059 0.003 0.000 0.933 106 L HN -0.027 nan 8.230 nan 0.000 0.451 107 D N 0.000 120.395 120.400 -0.009 0.000 6.856 107 D HA 0.000 4.650 4.640 0.017 0.000 0.175 107 D CA 0.000 53.992 54.000 -0.014 0.000 0.868 107 D CB 0.000 40.791 40.800 -0.016 0.000 0.688 107 D HN 0.000 nan 8.370 nan 0.000 0.683