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_E 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 0.000 174.626 174.600 0.044 0.000 1.055 8 S CA 0.000 58.214 58.200 0.024 0.000 1.107 8 S CB 0.000 63.207 63.200 0.011 0.000 0.593 9 A N 1.376 124.222 122.820 0.044 0.000 1.825 9 A HA 0.169 4.486 4.320 -0.004 0.000 0.214 9 A C 1.309 178.944 177.584 0.086 0.000 1.206 9 A CA 2.118 54.193 52.037 0.063 0.000 0.609 9 A CB -0.935 18.098 19.000 0.056 0.000 0.851 9 A HN 1.020 nan 8.150 nan 0.000 0.445 10 E N -2.092 118.151 120.200 0.072 0.000 2.948 10 E HA 0.575 4.923 4.350 -0.004 0.000 0.186 10 E C 0.904 177.551 176.600 0.078 0.000 0.951 10 E CA 0.372 56.830 56.400 0.097 0.000 1.308 10 E CB -0.144 29.607 29.700 0.085 0.000 1.037 10 E HN 0.367 nan 8.360 nan 0.000 0.469 11 A N 1.206 124.034 122.820 0.013 0.000 1.835 11 A HA -0.138 4.179 4.320 -0.004 0.000 0.215 11 A C 1.637 179.185 177.584 -0.061 0.000 1.199 11 A CA 1.509 53.488 52.037 -0.097 0.000 0.615 11 A CB -1.223 17.620 19.000 -0.261 0.000 0.838 11 A HN 0.497 nan 8.150 nan 0.000 0.444 12 W N 0.316 121.615 121.300 -0.002 0.000 2.308 12 W HA -0.251 4.408 4.660 -0.001 0.000 0.301 12 W C 2.406 178.957 176.519 0.054 0.000 1.220 12 W CA 1.902 59.245 57.345 -0.003 0.000 1.240 12 W CB -0.004 29.474 29.460 0.030 0.000 1.142 12 W HN 0.445 nan 8.180 nan 0.000 0.521 13 K N 0.419 121.017 120.400 0.330 0.000 2.002 13 K HA -0.222 4.096 4.320 -0.004 0.000 0.209 13 K C 1.730 178.509 176.600 0.299 0.000 1.048 13 K CA 1.887 58.391 56.287 0.361 0.000 0.930 13 K CB -0.500 32.157 32.500 0.261 0.000 0.714 13 K HN 0.024 nan 8.250 nan 0.000 0.438 14 N N 0.721 119.521 118.700 0.166 0.000 2.223 14 N HA -0.174 4.564 4.740 -0.004 0.000 0.185 14 N C 1.969 177.522 175.510 0.072 0.000 1.016 14 N CA 1.499 54.614 53.050 0.109 0.000 0.863 14 N CB -0.754 37.761 38.487 0.046 0.000 0.983 14 N HN 0.280 nan 8.380 nan 0.000 0.429 15 L N 0.020 121.260 121.223 0.030 0.000 2.141 15 L HA 0.170 4.507 4.340 -0.004 0.000 0.209 15 L C 2.547 179.497 176.870 0.135 0.000 1.094 15 L CA 2.295 57.135 54.840 -0.001 0.000 0.763 15 L CB -1.879 40.079 42.059 -0.169 0.000 0.908 15 L HN 0.313 nan 8.230 nan 0.000 0.437 16 G N -0.524 108.313 108.800 0.061 0.000 2.402 16 G HA2 -0.257 3.701 3.960 -0.004 0.000 0.216 16 G HA3 -0.257 3.701 3.960 -0.004 0.000 0.216 16 G C 1.540 176.420 174.900 -0.032 0.000 1.162 16 G CA 0.727 45.676 45.100 -0.253 0.000 0.777 16 G HN 0.620 nan 8.290 nan 0.000 0.539 17 N N 1.416 120.237 118.700 0.202 0.000 2.104 17 N HA -0.116 4.622 4.740 -0.004 0.000 0.190 17 N C 2.493 178.143 175.510 0.233 0.000 1.024 17 N CA 1.411 54.632 53.050 0.286 0.000 0.853 17 N CB -0.520 38.100 38.487 0.222 0.000 1.008 17 N HN 0.313 nan 8.380 nan 0.000 0.424 18 A N 0.094 122.981 122.820 0.112 0.000 1.898 18 A HA -0.116 4.202 4.320 -0.004 0.000 0.216 18 A C 1.920 179.471 177.584 -0.055 0.000 1.181 18 A CA 0.993 53.025 52.037 -0.008 0.000 0.620 18 A CB -0.913 18.008 19.000 -0.133 0.000 0.819 18 A HN 0.346 nan 8.150 nan 0.000 0.442 19 Y N -2.357 117.964 120.300 0.036 0.000 2.439 19 Y HA -0.169 4.378 4.550 -0.004 0.000 0.292 19 Y C 2.207 178.087 175.900 -0.033 0.000 1.130 19 Y CA 1.508 59.604 58.100 -0.006 0.000 1.254 19 Y CB -0.321 38.149 38.460 0.017 0.000 1.000 19 Y HN 0.559 nan 8.280 nan 0.000 0.554 20 Y N 0.847 121.202 120.300 0.092 0.000 2.263 20 Y HA -0.166 4.382 4.550 -0.004 0.000 0.292 20 Y C 1.999 177.934 175.900 0.060 0.000 1.130 20 Y CA 1.293 59.465 58.100 0.121 0.000 1.179 20 Y CB -0.008 38.623 38.460 0.285 0.000 0.998 20 Y HN -0.211 nan 8.280 nan 0.000 0.532 21 K N 0.469 120.963 120.400 0.157 0.000 2.217 21 K HA -0.089 4.229 4.320 -0.004 0.000 0.202 21 K C 1.419 177.971 176.600 -0.080 0.000 1.051 21 K CA 1.160 57.480 56.287 0.054 0.000 0.952 21 K CB -0.220 32.346 32.500 0.109 0.000 0.736 21 K HN 0.571 nan 8.250 nan 0.000 0.453 22 Q N -0.275 119.451 119.800 -0.123 0.000 2.322 22 Q HA 0.105 4.443 4.340 -0.004 0.000 0.203 22 Q C 0.326 176.188 176.000 -0.230 0.000 0.923 22 Q CA 0.219 55.934 55.803 -0.147 0.000 0.949 22 Q CB 0.400 29.055 28.738 -0.139 0.000 1.039 22 Q HN 0.409 nan 8.270 nan 0.000 0.496 23 G N 2.152 110.693 108.800 -0.432 0.000 2.225 23 G HA2 -0.243 3.715 3.960 -0.004 0.000 0.267 23 G HA3 -0.243 3.715 3.960 -0.004 0.000 0.267 23 G C -0.416 174.002 174.900 -0.803 0.000 1.024 23 G CA 0.460 45.105 45.100 -0.758 0.000 0.784 23 G HN 0.359 nan 8.290 nan 0.000 0.507 24 D N -0.777 119.264 120.400 -0.597 0.000 2.472 24 D HA 0.516 5.154 4.640 -0.004 0.000 0.234 24 D C 0.830 176.945 176.300 -0.308 0.000 1.088 24 D CA -0.788 53.020 54.000 -0.319 0.000 0.882 24 D CB 0.328 41.113 40.800 -0.026 0.000 1.037 24 D HN 0.278 nan 8.370 nan 0.000 0.520 25 Y N 1.046 121.317 120.300 -0.049 0.000 2.507 25 Y HA 0.075 4.623 4.550 -0.003 0.000 0.263 25 Y C 2.328 178.152 175.900 -0.128 0.000 1.093 25 Y CA -0.205 57.865 58.100 -0.050 0.000 1.285 25 Y CB 0.454 38.875 38.460 -0.065 0.000 1.115 25 Y HN 0.333 nan 8.280 nan 0.000 0.533 26 Q N 1.414 121.195 119.800 -0.032 0.000 2.079 26 Q HA -0.172 4.165 4.340 -0.004 0.000 0.200 26 Q C 1.706 177.567 176.000 -0.231 0.000 0.974 26 Q CA 1.400 57.128 55.803 -0.125 0.000 0.840 26 Q CB 0.037 28.709 28.738 -0.110 0.000 0.898 26 Q HN 0.439 nan 8.270 nan 0.000 0.430 27 K N -0.342 119.896 120.400 -0.270 0.000 2.148 27 K HA -0.062 4.256 4.320 -0.004 0.000 0.204 27 K C 1.989 178.326 176.600 -0.438 0.000 1.050 27 K CA 0.794 56.798 56.287 -0.472 0.000 0.942 27 K CB -0.002 32.142 32.500 -0.592 0.000 0.724 27 K HN 0.163 nan 8.250 nan 0.000 0.446 28 A N 1.469 124.153 122.820 -0.226 0.000 1.858 28 A HA -0.162 4.156 4.320 -0.004 0.000 0.216 28 A C 2.052 179.347 177.584 -0.481 0.000 1.190 28 A CA 1.295 53.143 52.037 -0.315 0.000 0.617 28 A CB -0.595 18.393 19.000 -0.021 0.000 0.827 28 A HN 0.177 nan 8.150 nan 0.000 0.443 29 I N -0.373 120.063 120.570 -0.223 0.000 2.151 29 I HA -0.330 3.838 4.170 -0.004 0.000 0.243 29 I C 2.579 178.554 176.117 -0.238 0.000 1.080 29 I CA 1.984 63.177 61.300 -0.178 0.000 1.339 29 I CB -0.376 37.452 38.000 -0.287 0.000 1.039 29 I HN 0.558 nan 8.210 nan 0.000 0.409 30 E N 0.426 120.406 120.200 -0.365 0.000 2.097 30 E HA -0.262 4.085 4.350 -0.004 0.000 0.196 30 E C 1.903 178.218 176.600 -0.475 0.000 1.000 30 E CA 1.781 57.891 56.400 -0.483 0.000 0.804 30 E CB -0.047 29.223 29.700 -0.716 0.000 0.740 30 E HN 0.544 nan 8.360 nan 0.000 0.454 31 Y N -1.617 118.541 120.300 -0.237 0.000 2.500 31 Y HA 0.052 4.600 4.550 -0.002 0.000 0.270 31 Y C 1.307 177.142 175.900 -0.107 0.000 1.134 31 Y CA 0.254 58.267 58.100 -0.146 0.000 1.293 31 Y CB -0.177 38.277 38.460 -0.010 0.000 1.063 31 Y HN 0.173 nan 8.280 nan 0.000 0.534 32 Y N -0.631 119.672 120.300 0.005 0.000 2.420 32 Y HA -0.132 4.415 4.550 -0.004 0.000 0.292 32 Y C 2.156 177.934 175.900 -0.204 0.000 1.119 32 Y CA 0.322 58.368 58.100 -0.090 0.000 1.229 32 Y CB 0.110 38.478 38.460 -0.153 0.000 1.026 32 Y HN 0.082 nan 8.280 nan 0.000 0.554 33 Q N 0.224 119.974 119.800 -0.083 0.000 2.083 33 Q HA -0.145 4.193 4.340 -0.004 0.000 0.198 33 Q C 2.149 178.025 176.000 -0.207 0.000 0.969 33 Q CA 0.859 56.558 55.803 -0.174 0.000 0.838 33 Q CB 0.041 28.680 28.738 -0.165 0.000 0.900 33 Q HN 0.181 nan 8.270 nan 0.000 0.436 34 K N 0.448 120.691 120.400 -0.262 0.000 2.103 34 K HA -0.130 4.188 4.320 -0.004 0.000 0.207 34 K C 1.994 178.372 176.600 -0.371 0.000 1.048 34 K CA 1.237 57.258 56.287 -0.443 0.000 0.930 34 K CB -0.227 31.771 32.500 -0.836 0.000 0.716 34 K HN 0.182 nan 8.250 nan 0.000 0.444 35 A N 1.193 123.908 122.820 -0.174 0.000 1.933 35 A HA -0.112 4.206 4.320 -0.004 0.000 0.218 35 A C 2.185 179.722 177.584 -0.077 0.000 1.175 35 A CA 1.130 53.156 52.037 -0.018 0.000 0.628 35 A CB -0.494 18.580 19.000 0.123 0.000 0.814 35 A HN 0.217 nan 8.150 nan 0.000 0.444 36 L N -0.890 120.229 121.223 -0.173 0.000 2.291 36 L HA -0.129 4.209 4.340 -0.004 0.000 0.214 36 L C 2.388 179.193 176.870 -0.110 0.000 1.120 36 L CA 1.019 55.726 54.840 -0.223 0.000 0.799 36 L CB -0.470 41.311 42.059 -0.462 0.000 0.925 36 L HN 0.492 nan 8.230 nan 0.000 0.446 37 E N 0.281 120.410 120.200 -0.118 0.000 2.072 37 E HA -0.135 4.213 4.350 -0.004 0.000 0.190 37 E C 2.235 178.809 176.600 -0.042 0.000 0.982 37 E CA 0.898 57.249 56.400 -0.082 0.000 0.803 37 E CB 0.051 29.675 29.700 -0.126 0.000 0.755 37 E HN 0.450 nan 8.360 nan 0.000 0.453 38 L N 0.202 121.399 121.223 -0.043 0.000 2.341 38 L HA 0.049 4.387 4.340 -0.004 0.000 0.214 38 L C 0.298 177.193 176.870 0.042 0.000 1.115 38 L CA 0.358 55.207 54.840 0.014 0.000 0.820 38 L CB 0.277 42.369 42.059 0.054 0.000 0.944 38 L HN 0.034 nan 8.230 nan 0.000 0.452 39 D N -1.384 119.037 120.400 0.036 0.000 2.591 39 D HA 0.202 4.839 4.640 -0.004 0.000 0.222 39 D C -2.388 173.959 176.300 0.078 0.000 1.360 39 D CA -1.192 52.848 54.000 0.067 0.000 0.967 39 D CB 2.050 42.899 40.800 0.082 0.000 1.456 39 D HN -0.273 nan 8.370 nan 0.000 0.588 40 P HA 0.282 nan 4.420 nan 0.000 0.267 40 P C 0.469 178.044 177.300 0.458 0.000 1.289 40 P CA 0.023 63.290 63.100 0.278 0.000 0.866 40 P CB 0.573 32.427 31.700 0.257 0.000 1.309 41 N N -0.783 118.091 118.700 0.289 0.000 2.282 41 N HA 0.020 4.757 4.740 -0.004 0.000 0.185 41 N C 0.429 176.094 175.510 0.258 0.000 1.099 41 N CA 0.235 53.435 53.050 0.251 0.000 0.878 41 N CB -0.480 38.093 38.487 0.143 0.000 0.993 41 N HN -0.017 nan 8.380 nan 0.000 0.481 42 N N 1.663 120.509 118.700 0.243 0.000 2.406 42 N HA 0.062 4.800 4.740 -0.004 0.000 0.274 42 N C 0.907 176.600 175.510 0.304 0.000 1.249 42 N CA -0.026 53.144 53.050 0.201 0.000 0.951 42 N CB 0.640 39.204 38.487 0.128 0.000 1.241 42 N HN 0.113 nan 8.380 nan 0.000 0.485 43 A N 2.889 125.865 122.820 0.260 0.000 1.978 43 A HA -0.149 4.169 4.320 -0.004 0.000 0.220 43 A C 2.265 180.010 177.584 0.267 0.000 1.170 43 A CA 1.698 53.898 52.037 0.272 0.000 0.636 43 A CB -0.632 18.444 19.000 0.127 0.000 0.810 43 A HN 0.644 nan 8.150 nan 0.000 0.448 44 S N -0.711 115.103 115.700 0.189 0.000 2.382 44 S HA -0.011 4.457 4.470 -0.004 0.000 0.228 44 S C 2.133 176.838 174.600 0.175 0.000 1.027 44 S CA 1.377 59.696 58.200 0.199 0.000 0.991 44 S CB -0.380 62.902 63.200 0.138 0.000 0.823 44 S HN 0.782 nan 8.310 nan 0.000 0.469 45 A N -0.155 122.717 122.820 0.086 0.000 1.930 45 A HA -0.028 4.290 4.320 -0.004 0.000 0.217 45 A C 1.794 179.263 177.584 -0.191 0.000 1.175 45 A CA 1.153 53.130 52.037 -0.099 0.000 0.627 45 A CB -0.997 17.938 19.000 -0.108 0.000 0.815 45 A HN 0.763 nan 8.150 nan 0.000 0.443 46 W N -1.489 119.814 121.300 0.005 0.000 2.388 46 W HA -0.127 4.531 4.660 -0.003 0.000 0.294 46 W C 2.156 178.688 176.519 0.022 0.000 1.212 46 W CA 1.249 58.616 57.345 0.036 0.000 1.271 46 W CB -0.573 28.947 29.460 0.099 0.000 1.126 46 W HN 0.569 nan 8.180 nan 0.000 0.535 47 Y N 1.735 122.136 120.300 0.168 0.000 2.133 47 Y HA -0.244 4.304 4.550 -0.004 0.000 0.287 47 Y C 2.138 178.019 175.900 -0.032 0.000 1.134 47 Y CA 2.033 60.220 58.100 0.145 0.000 1.133 47 Y CB -1.005 37.525 38.460 0.117 0.000 0.987 47 Y HN -0.163 nan 8.280 nan 0.000 0.502 48 N N 0.586 118.977 118.700 -0.515 0.000 2.166 48 N HA -0.172 4.566 4.740 -0.004 0.000 0.186 48 N C 1.830 176.768 175.510 -0.954 0.000 1.019 48 N CA 1.450 53.953 53.050 -0.912 0.000 0.856 48 N CB -0.509 37.369 38.487 -1.014 0.000 0.993 48 N HN 0.406 nan 8.380 nan 0.000 0.426 49 L N 1.162 121.917 121.223 -0.779 0.000 2.093 49 L HA 0.027 4.365 4.340 -0.004 0.000 0.208 49 L C 2.142 178.833 176.870 -0.299 0.000 1.085 49 L CA 1.460 56.007 54.840 -0.488 0.000 0.755 49 L CB -1.040 40.755 42.059 -0.441 0.000 0.904 49 L HN 0.101 nan 8.230 nan 0.000 0.435 50 G N -0.968 107.623 108.800 -0.347 0.000 2.432 50 G HA2 -0.282 3.676 3.960 -0.004 0.000 0.219 50 G HA3 -0.282 3.676 3.960 -0.004 0.000 0.219 50 G C 1.445 175.978 174.900 -0.611 0.000 1.135 50 G CA 0.702 45.397 45.100 -0.675 0.000 0.767 50 G HN 0.418 nan 8.290 nan 0.000 0.550 51 N N 1.169 119.641 118.700 -0.379 0.000 2.188 51 N HA -0.032 4.706 4.740 -0.004 0.000 0.184 51 N C 2.496 178.053 175.510 0.078 0.000 1.018 51 N CA 1.149 54.129 53.050 -0.116 0.000 0.858 51 N CB -0.438 37.804 38.487 -0.408 0.000 0.989 51 N HN 0.308 nan 8.380 nan 0.000 0.426 52 A N 0.431 123.238 122.820 -0.021 0.000 1.858 52 A HA -0.143 4.174 4.320 -0.004 0.000 0.216 52 A C 1.931 179.420 177.584 -0.159 0.000 1.190 52 A CA 1.157 53.210 52.037 0.026 0.000 0.617 52 A CB -1.142 17.825 19.000 -0.055 0.000 0.827 52 A HN 0.345 nan 8.150 nan 0.000 0.443 53 Y N -2.268 117.992 120.300 -0.067 0.000 2.274 53 Y HA -0.227 4.321 4.550 -0.003 0.000 0.290 53 Y C 2.319 178.149 175.900 -0.117 0.000 1.145 53 Y CA 1.662 59.705 58.100 -0.096 0.000 1.203 53 Y CB -0.499 37.920 38.460 -0.068 0.000 0.984 53 Y HN 0.537 nan 8.280 nan 0.000 0.533 54 Y N 0.995 121.296 120.300 0.003 0.000 2.145 54 Y HA -0.256 4.292 4.550 -0.004 0.000 0.286 54 Y C 2.347 178.212 175.900 -0.058 0.000 1.145 54 Y CA 1.716 59.849 58.100 0.055 0.000 1.148 54 Y CB -0.173 38.420 38.460 0.223 0.000 0.981 54 Y HN -0.129 nan 8.280 nan 0.000 0.507 55 K N 0.473 120.895 120.400 0.037 0.000 2.147 55 K HA -0.150 4.168 4.320 -0.004 0.000 0.205 55 K C 1.945 178.288 176.600 -0.428 0.000 1.049 55 K CA 1.588 57.730 56.287 -0.241 0.000 0.936 55 K CB -0.155 32.003 32.500 -0.570 0.000 0.722 55 K HN 0.502 nan 8.250 nan 0.000 0.446 56 Q N -1.407 118.162 119.800 -0.385 0.000 2.436 56 Q HA 0.046 4.384 4.340 -0.004 0.000 0.209 56 Q C 0.865 176.675 176.000 -0.317 0.000 0.965 56 Q CA 0.783 56.414 55.803 -0.287 0.000 0.910 56 Q CB 0.336 28.969 28.738 -0.176 0.000 0.980 56 Q HN 0.533 nan 8.270 nan 0.000 0.491 57 G N 1.677 110.150 108.800 -0.544 0.000 2.179 57 G HA2 -0.241 3.716 3.960 -0.004 0.000 0.260 57 G HA3 -0.241 3.716 3.960 -0.004 0.000 0.260 57 G C -0.079 174.287 174.900 -0.889 0.000 0.977 57 G CA 0.270 44.842 45.100 -0.881 0.000 0.641 57 G HN 0.372 nan 8.290 nan 0.000 0.533 58 D N 0.131 120.230 120.400 -0.502 0.000 2.517 58 D HA 0.388 5.026 4.640 -0.004 0.000 0.220 58 D C 1.243 177.414 176.300 -0.214 0.000 1.158 58 D CA -0.593 53.256 54.000 -0.252 0.000 0.992 58 D CB -0.422 40.375 40.800 -0.006 0.000 1.058 58 D HN 0.472 nan 8.370 nan 0.000 0.516 59 Y N 1.316 121.598 120.300 -0.030 0.000 2.337 59 Y HA -0.141 4.407 4.550 -0.004 0.000 0.293 59 Y C 2.831 178.711 175.900 -0.034 0.000 1.123 59 Y CA 1.072 59.162 58.100 -0.017 0.000 1.201 59 Y CB -0.223 38.215 38.460 -0.036 0.000 1.011 59 Y HN 0.422 nan 8.280 nan 0.000 0.545 60 Q N 1.520 121.364 119.800 0.073 0.000 2.061 60 Q HA -0.234 4.104 4.340 -0.004 0.000 0.204 60 Q C 1.920 177.881 176.000 -0.066 0.000 0.984 60 Q CA 2.210 58.010 55.803 -0.005 0.000 0.846 60 Q CB -0.744 27.980 28.738 -0.024 0.000 0.902 60 Q HN 0.538 nan 8.270 nan 0.000 0.421 61 K N -0.395 119.945 120.400 -0.101 0.000 2.155 61 K HA 0.147 4.465 4.320 -0.004 0.000 0.203 61 K C 2.548 179.122 176.600 -0.043 0.000 1.052 61 K CA 0.755 56.933 56.287 -0.181 0.000 0.948 61 K CB -0.166 32.055 32.500 -0.465 0.000 0.728 61 K HN 0.489 nan 8.250 nan 0.000 0.448 62 A N 1.836 124.668 122.820 0.019 0.000 1.883 62 A HA -0.178 4.140 4.320 -0.004 0.000 0.217 62 A C 2.128 179.657 177.584 -0.092 0.000 1.186 62 A CA 1.362 53.374 52.037 -0.043 0.000 0.624 62 A CB -0.643 18.463 19.000 0.177 0.000 0.822 62 A HN 0.160 nan 8.150 nan 0.000 0.444 63 I N -0.510 120.058 120.570 -0.003 0.000 2.118 63 I HA -0.322 3.845 4.170 -0.004 0.000 0.241 63 I C 2.609 178.683 176.117 -0.071 0.000 1.070 63 I CA 2.026 63.279 61.300 -0.078 0.000 1.327 63 I CB -0.391 37.448 38.000 -0.269 0.000 1.034 63 I HN 0.575 nan 8.210 nan 0.000 0.405 64 E N 0.446 120.562 120.200 -0.140 0.000 2.058 64 E HA -0.264 4.083 4.350 -0.004 0.000 0.194 64 E C 2.171 178.608 176.600 -0.273 0.000 0.997 64 E CA 1.766 58.014 56.400 -0.253 0.000 0.801 64 E CB -0.129 29.333 29.700 -0.397 0.000 0.746 64 E HN 0.516 nan 8.360 nan 0.000 0.450 65 Y N -1.173 119.084 120.300 -0.071 0.000 2.475 65 Y HA -0.042 4.506 4.550 -0.003 0.000 0.289 65 Y C 1.742 177.666 175.900 0.040 0.000 1.121 65 Y CA 0.816 58.938 58.100 0.037 0.000 1.257 65 Y CB -0.179 38.308 38.460 0.045 0.000 1.026 65 Y HN 0.176 nan 8.280 nan 0.000 0.555 66 Y N -0.425 119.954 120.300 0.132 0.000 2.263 66 Y HA -0.275 4.272 4.550 -0.004 0.000 0.292 66 Y C 2.653 178.497 175.900 -0.094 0.000 1.130 66 Y CA 1.055 59.175 58.100 0.034 0.000 1.179 66 Y CB -0.121 38.322 38.460 -0.028 0.000 0.998 66 Y HN 0.109 nan 8.280 nan 0.000 0.532 67 Q N 1.114 120.925 119.800 0.019 0.000 2.084 67 Q HA -0.227 4.111 4.340 -0.004 0.000 0.202 67 Q C 2.501 178.387 176.000 -0.190 0.000 0.978 67 Q CA 2.176 57.909 55.803 -0.116 0.000 0.844 67 Q CB -0.089 28.588 28.738 -0.103 0.000 0.898 67 Q HN 0.440 nan 8.270 nan 0.000 0.426 68 K N -0.079 120.176 120.400 -0.242 0.000 2.211 68 K HA 0.045 4.363 4.320 -0.004 0.000 0.203 68 K C 1.816 178.180 176.600 -0.393 0.000 1.050 68 K CA 1.258 57.253 56.287 -0.486 0.000 0.945 68 K CB -0.798 31.113 32.500 -0.982 0.000 0.732 68 K HN 0.457 nan 8.250 nan 0.000 0.451 69 A N 0.368 123.122 122.820 -0.110 0.000 2.016 69 A HA 0.222 4.540 4.320 -0.004 0.000 0.217 69 A C 2.310 179.838 177.584 -0.093 0.000 1.162 69 A CA 1.021 53.072 52.037 0.023 0.000 0.662 69 A CB -0.099 19.042 19.000 0.236 0.000 0.812 69 A HN 0.399 nan 8.150 nan 0.000 0.450 70 L N -1.000 120.101 121.223 -0.204 0.000 2.209 70 L HA -0.057 4.280 4.340 -0.004 0.000 0.207 70 L C 2.305 179.060 176.870 -0.191 0.000 1.094 70 L CA 0.911 55.552 54.840 -0.332 0.000 0.790 70 L CB -0.368 41.290 42.059 -0.667 0.000 0.932 70 L HN 0.415 nan 8.230 nan 0.000 0.447 71 E N 0.119 120.213 120.200 -0.177 0.000 2.274 71 E HA -0.132 4.216 4.350 -0.004 0.000 0.194 71 E C 2.086 178.628 176.600 -0.096 0.000 0.996 71 E CA 0.838 57.161 56.400 -0.129 0.000 0.840 71 E CB 0.166 29.764 29.700 -0.169 0.000 0.772 71 E HN 0.476 nan 8.360 nan 0.000 0.491 72 L N -0.237 120.924 121.223 -0.102 0.000 2.470 72 L HA 0.146 4.483 4.340 -0.004 0.000 0.219 72 L C 0.219 177.083 176.870 -0.011 0.000 1.071 72 L CA 0.108 54.919 54.840 -0.050 0.000 0.850 72 L CB 0.673 42.708 42.059 -0.041 0.000 1.040 72 L HN -0.057 nan 8.230 nan 0.000 0.475 73 D N -0.538 119.850 120.400 -0.020 0.000 2.616 73 D HA 0.209 4.847 4.640 -0.004 0.000 0.238 73 D C -2.334 173.966 176.300 -0.001 0.000 1.354 73 D CA -1.375 52.627 54.000 0.005 0.000 0.970 73 D CB 2.167 42.972 40.800 0.009 0.000 1.369 73 D HN -0.230 nan 8.370 nan 0.000 0.585 74 P HA 0.223 nan 4.420 nan 0.000 0.275 74 P C 0.207 177.705 177.300 0.330 0.000 1.310 74 P CA -0.060 63.175 63.100 0.225 0.000 0.904 74 P CB 0.596 32.460 31.700 0.273 0.000 1.381 75 N N -0.051 118.748 118.700 0.166 0.000 2.353 75 N HA -0.006 4.732 4.740 -0.004 0.000 0.185 75 N C 0.533 176.113 175.510 0.116 0.000 1.098 75 N CA 0.282 53.414 53.050 0.136 0.000 0.872 75 N CB -0.590 37.940 38.487 0.072 0.000 0.970 75 N HN 0.003 nan 8.380 nan 0.000 0.467 76 N N 1.002 119.752 118.700 0.084 0.000 2.402 76 N HA 0.149 4.886 4.740 -0.004 0.000 0.259 76 N C 0.666 176.246 175.510 0.116 0.000 1.167 76 N CA -0.086 52.965 53.050 0.000 0.000 0.949 76 N CB 0.874 39.276 38.487 -0.142 0.000 1.212 76 N HN 0.106 nan 8.380 nan 0.000 0.493 77 A N 4.505 127.402 122.820 0.128 0.000 1.929 77 A HA -0.118 4.200 4.320 -0.004 0.000 0.216 77 A C 1.802 179.500 177.584 0.191 0.000 1.176 77 A CA 1.196 53.360 52.037 0.212 0.000 0.628 77 A CB -0.127 18.936 19.000 0.105 0.000 0.816 77 A HN 0.724 nan 8.150 nan 0.000 0.444 78 K N 0.185 120.616 120.400 0.052 0.000 2.283 78 K HA 0.068 4.386 4.320 -0.004 0.000 0.202 78 K C 1.984 178.627 176.600 0.071 0.000 1.048 78 K CA 1.014 57.354 56.287 0.088 0.000 0.948 78 K CB -0.253 32.232 32.500 -0.026 0.000 0.742 78 K HN 0.408 nan 8.250 nan 0.000 0.458 79 A N 0.352 123.114 122.820 -0.095 0.000 1.970 79 A HA -0.055 4.263 4.320 -0.004 0.000 0.216 79 A C 1.668 179.105 177.584 -0.245 0.000 1.170 79 A CA 0.506 52.452 52.037 -0.152 0.000 0.645 79 A CB -0.633 18.265 19.000 -0.170 0.000 0.816 79 A HN 0.415 nan 8.150 nan 0.000 0.447 80 W N -1.513 119.756 121.300 -0.052 0.000 2.381 80 W HA -0.138 4.520 4.660 -0.004 0.000 0.301 80 W C 2.158 178.665 176.519 -0.019 0.000 1.205 80 W CA 1.290 58.621 57.345 -0.023 0.000 1.285 80 W CB -0.466 29.011 29.460 0.028 0.000 1.133 80 W HN 0.535 nan 8.180 nan 0.000 0.521 81 Y N 1.157 121.565 120.300 0.180 0.000 2.181 81 Y HA -0.189 4.359 4.550 -0.004 0.000 0.288 81 Y C 2.323 178.241 175.900 0.030 0.000 1.146 81 Y CA 1.797 60.003 58.100 0.177 0.000 1.164 81 Y CB -0.605 37.949 38.460 0.158 0.000 0.982 81 Y HN -0.191 nan 8.280 nan 0.000 0.515 82 R N -0.355 119.901 120.500 -0.406 0.000 2.153 82 R HA 0.008 4.346 4.340 -0.004 0.000 0.218 82 R C 2.490 178.355 176.300 -0.726 0.000 1.072 82 R CA 0.760 56.425 56.100 -0.726 0.000 0.990 82 R CB -0.164 29.733 30.300 -0.672 0.000 0.889 82 R HN 0.264 nan 8.270 nan 0.000 0.452 83 R N -0.125 119.960 120.500 -0.691 0.000 2.115 83 R HA -0.060 4.278 4.340 -0.004 0.000 0.226 83 R C 2.031 178.233 176.300 -0.163 0.000 1.100 83 R CA 1.339 57.253 56.100 -0.311 0.000 0.980 83 R CB -0.238 29.957 30.300 -0.176 0.000 0.875 83 R HN 0.292 nan 8.270 nan 0.000 0.445 84 G N 0.841 109.518 108.800 -0.206 0.000 2.421 84 G HA2 -0.281 3.677 3.960 -0.004 0.000 0.216 84 G HA3 -0.281 3.677 3.960 -0.004 0.000 0.216 84 G C 1.134 175.864 174.900 -0.284 0.000 1.171 84 G CA 0.724 45.552 45.100 -0.453 0.000 0.775 84 G HN 0.311 nan 8.290 nan 0.000 0.543 85 N N 1.269 119.850 118.700 -0.197 0.000 2.166 85 N HA -0.069 4.669 4.740 -0.004 0.000 0.186 85 N C 2.383 178.008 175.510 0.192 0.000 1.019 85 N CA 1.281 54.337 53.050 0.010 0.000 0.856 85 N CB -0.461 37.870 38.487 -0.259 0.000 0.993 85 N HN 0.337 nan 8.380 nan 0.000 0.426 86 A N -0.172 122.731 122.820 0.137 0.000 1.929 86 A HA -0.072 4.246 4.320 -0.004 0.000 0.216 86 A C 1.924 179.483 177.584 -0.042 0.000 1.176 86 A CA 0.811 52.952 52.037 0.172 0.000 0.628 86 A CB -0.795 18.349 19.000 0.240 0.000 0.816 86 A HN 0.343 nan 8.150 nan 0.000 0.444 87 Y N -2.494 117.820 120.300 0.023 0.000 2.242 87 Y HA -0.215 4.332 4.550 -0.004 0.000 0.291 87 Y C 2.334 178.185 175.900 -0.082 0.000 1.137 87 Y CA 1.553 59.627 58.100 -0.043 0.000 1.181 87 Y CB -0.346 38.079 38.460 -0.059 0.000 0.989 87 Y HN 0.500 nan 8.280 nan 0.000 0.527 88 Y N 1.161 121.495 120.300 0.056 0.000 2.145 88 Y HA -0.248 4.300 4.550 -0.004 0.000 0.286 88 Y C 2.208 178.073 175.900 -0.060 0.000 1.145 88 Y CA 1.462 59.606 58.100 0.074 0.000 1.148 88 Y CB -0.060 38.545 38.460 0.241 0.000 0.981 88 Y HN -0.167 nan 8.280 nan 0.000 0.507 89 K N 0.351 120.767 120.400 0.027 0.000 2.147 89 K HA -0.183 4.135 4.320 -0.004 0.000 0.205 89 K C 1.926 178.315 176.600 -0.350 0.000 1.049 89 K CA 1.553 57.650 56.287 -0.317 0.000 0.936 89 K CB -0.269 31.566 32.500 -1.108 0.000 0.722 89 K HN 0.594 nan 8.250 nan 0.000 0.446 90 Q N -1.193 118.447 119.800 -0.266 0.000 2.137 90 Q HA -0.025 4.313 4.340 -0.004 0.000 0.198 90 Q C 1.030 176.899 176.000 -0.217 0.000 0.960 90 Q CA 1.170 56.883 55.803 -0.151 0.000 0.847 90 Q CB 0.383 29.090 28.738 -0.051 0.000 0.915 90 Q HN 0.540 nan 8.270 nan 0.000 0.448 91 G N 0.928 109.475 108.800 -0.421 0.000 2.227 91 G HA2 -0.164 3.794 3.960 -0.004 0.000 0.168 91 G HA3 -0.164 3.794 3.960 -0.004 0.000 0.168 91 G C -0.339 174.021 174.900 -0.900 0.000 1.006 91 G CA -0.087 44.570 45.100 -0.738 0.000 0.684 91 G HN 0.245 nan 8.290 nan 0.000 0.489 92 D N 0.544 120.638 120.400 -0.510 0.000 2.483 92 D HA 0.414 5.052 4.640 -0.004 0.000 0.220 92 D C 1.138 177.266 176.300 -0.287 0.000 1.173 92 D CA -0.504 53.310 54.000 -0.310 0.000 0.964 92 D CB -0.163 40.589 40.800 -0.080 0.000 1.046 92 D HN 0.447 nan 8.370 nan 0.000 0.517 93 Y N 0.975 121.257 120.300 -0.031 0.000 2.337 93 Y HA -0.104 4.444 4.550 -0.004 0.000 0.293 93 Y C 2.434 178.339 175.900 0.008 0.000 1.123 93 Y CA 0.062 58.168 58.100 0.009 0.000 1.201 93 Y CB 0.203 38.659 38.460 -0.006 0.000 1.011 93 Y HN 0.257 nan 8.280 nan 0.000 0.545 94 Q N 1.226 121.075 119.800 0.081 0.000 2.002 94 Q HA -0.197 4.141 4.340 -0.004 0.000 0.204 94 Q C 1.955 177.909 176.000 -0.077 0.000 0.988 94 Q CA 1.629 57.437 55.803 0.008 0.000 0.843 94 Q CB -0.337 28.382 28.738 -0.031 0.000 0.908 94 Q HN 0.474 nan 8.270 nan 0.000 0.420 95 K N -0.111 120.149 120.400 -0.232 0.000 2.283 95 K HA -0.032 4.286 4.320 -0.004 0.000 0.202 95 K C 1.972 178.380 176.600 -0.319 0.000 1.048 95 K CA 0.792 56.797 56.287 -0.469 0.000 0.948 95 K CB -0.026 31.774 32.500 -1.167 0.000 0.742 95 K HN 0.135 nan 8.250 nan 0.000 0.458 96 A N 1.737 124.485 122.820 -0.121 0.000 1.855 96 A HA -0.135 4.183 4.320 -0.004 0.000 0.215 96 A C 2.109 179.606 177.584 -0.145 0.000 1.191 96 A CA 1.129 53.104 52.037 -0.104 0.000 0.613 96 A CB -0.552 18.547 19.000 0.165 0.000 0.829 96 A HN 0.131 nan 8.150 nan 0.000 0.442 97 I N -0.398 120.250 120.570 0.129 0.000 2.151 97 I HA -0.334 3.834 4.170 -0.004 0.000 0.243 97 I C 2.610 178.790 176.117 0.104 0.000 1.080 97 I CA 2.064 63.492 61.300 0.213 0.000 1.339 97 I CB -0.363 37.733 38.000 0.160 0.000 1.039 97 I HN 0.533 nan 8.210 nan 0.000 0.409 98 E N 0.738 120.946 120.200 0.012 0.000 2.085 98 E HA -0.277 4.071 4.350 -0.004 0.000 0.194 98 E C 1.645 178.225 176.600 -0.032 0.000 0.994 98 E CA 1.759 58.144 56.400 -0.024 0.000 0.801 98 E CB 0.062 29.733 29.700 -0.049 0.000 0.743 98 E HN 0.428 nan 8.360 nan 0.000 0.453 99 D N -0.782 119.622 120.400 0.008 0.000 2.149 99 D HA -0.117 4.521 4.640 -0.004 0.000 0.201 99 D C 1.615 177.976 176.300 0.102 0.000 0.972 99 D CA 0.902 54.982 54.000 0.133 0.000 0.835 99 D CB -0.313 40.613 40.800 0.211 0.000 0.966 99 D HN 0.373 nan 8.370 nan 0.000 0.476 100 Y N 1.017 121.400 120.300 0.139 0.000 2.145 100 Y HA -0.184 4.364 4.550 -0.004 0.000 0.286 100 Y C 2.616 178.535 175.900 0.032 0.000 1.145 100 Y CA 0.749 58.925 58.100 0.127 0.000 1.148 100 Y CB -0.058 38.481 38.460 0.132 0.000 0.981 100 Y HN -0.019 nan 8.280 nan 0.000 0.507 101 Q N 0.121 120.005 119.800 0.139 0.000 2.096 101 Q HA -0.241 4.097 4.340 -0.004 0.000 0.204 101 Q C 2.108 178.049 176.000 -0.098 0.000 0.982 101 Q CA 1.626 57.438 55.803 0.016 0.000 0.850 101 Q CB -0.148 28.584 28.738 -0.011 0.000 0.901 101 Q HN 0.163 nan 8.270 nan 0.000 0.422 102 K N 0.460 120.716 120.400 -0.240 0.000 2.148 102 K HA -0.040 4.278 4.320 -0.004 0.000 0.204 102 K C 1.695 178.046 176.600 -0.416 0.000 1.050 102 K CA 1.086 57.065 56.287 -0.512 0.000 0.942 102 K CB -0.198 31.616 32.500 -1.144 0.000 0.724 102 K HN 0.207 nan 8.250 nan 0.000 0.446 103 A N -0.122 122.608 122.820 -0.150 0.000 2.014 103 A HA -0.009 4.309 4.320 -0.004 0.000 0.218 103 A C 1.897 179.495 177.584 0.025 0.000 1.163 103 A CA 1.052 53.125 52.037 0.060 0.000 0.652 103 A CB -0.324 18.850 19.000 0.289 0.000 0.808 103 A HN 0.276 nan 8.150 nan 0.000 0.449 104 L N -1.478 119.745 121.223 -0.000 0.000 2.354 104 L HA 0.047 4.384 4.340 -0.004 0.000 0.212 104 L C 2.120 178.965 176.870 -0.041 0.000 1.091 104 L CA 0.470 55.301 54.840 -0.015 0.000 0.828 104 L CB -0.242 41.815 42.059 -0.004 0.000 0.973 104 L HN 0.339 nan 8.230 nan 0.000 0.461 105 E N 0.474 120.632 120.200 -0.070 0.000 2.333 105 E HA -0.146 4.201 4.350 -0.004 0.000 0.198 105 E C 1.564 178.126 176.600 -0.063 0.000 1.007 105 E CA 0.669 57.023 56.400 -0.076 0.000 0.845 105 E CB 0.041 29.673 29.700 -0.113 0.000 0.766 105 E HN 0.461 nan 8.360 nan 0.000 0.507 106 L N 1.233 122.422 121.223 -0.055 0.000 2.645 106 L HA 0.034 4.372 4.340 -0.004 0.000 0.234 106 L C 0.609 177.467 176.870 -0.020 0.000 1.165 106 L CA -0.319 54.502 54.840 -0.031 0.000 0.944 106 L CB -0.079 41.974 42.059 -0.009 0.000 1.149 106 L HN 0.018 nan 8.230 nan 0.000 0.446 107 D N 0.000 120.385 120.400 -0.026 0.000 6.856 107 D HA 0.000 4.638 4.640 -0.004 0.000 0.175 107 D CA 0.000 53.987 54.000 -0.022 0.000 0.868 107 D CB 0.000 40.785 40.800 -0.025 0.000 0.688 107 D HN 0.000 nan 8.370 nan 0.000 0.683