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 2hql_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLNRVFLEGE IESSCWSVKK TGFLVTIKQM RFFGERLFTD YYVIYANGQL DATA SEQUENCE AYELEKHTKK YKTISIEGIL RTYLERKSEI WKTTIEIVKI FNPKNEIVID DATA SEQUENCE Y 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 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 L N 4.166 125.388 121.223 -0.001 0.000 2.678 2 L HA 0.066 4.406 4.340 -0.001 0.000 0.285 2 L C -0.537 176.330 176.870 -0.005 0.000 1.233 2 L CA 1.335 56.176 54.840 0.002 0.000 0.920 2 L CB 0.002 42.065 42.059 0.006 0.000 1.176 2 L HN 0.450 nan 8.230 nan 0.000 0.495 3 N N 4.501 123.198 118.700 -0.006 0.000 2.752 3 N HA 0.369 5.108 4.740 -0.001 0.000 0.268 3 N C -1.804 173.687 175.510 -0.032 0.000 1.190 3 N CA -0.580 52.458 53.050 -0.020 0.000 0.897 3 N CB 0.945 39.417 38.487 -0.025 0.000 1.515 3 N HN 0.566 nan 8.380 nan 0.000 0.567 4 R N 1.742 122.226 120.500 -0.026 0.000 2.564 4 R HA 0.567 4.907 4.340 -0.001 0.000 0.284 4 R C -1.155 175.096 176.300 -0.082 0.000 1.031 4 R CA -0.689 55.376 56.100 -0.057 0.000 0.904 4 R CB 2.036 32.384 30.300 0.080 0.000 1.199 4 R HN 0.175 nan 8.270 nan 0.000 0.443 5 V N 3.573 123.325 119.914 -0.269 0.000 2.656 5 V HA 0.595 4.714 4.120 -0.001 0.000 0.307 5 V C -0.993 174.811 176.094 -0.483 0.000 1.051 5 V CA -0.734 61.427 62.300 -0.232 0.000 0.893 5 V CB 2.001 33.704 31.823 -0.201 0.000 0.999 5 V HN 0.545 nan 8.190 nan 0.000 0.426 6 F N 5.007 124.942 119.950 -0.026 0.000 2.499 6 F HA 0.770 5.297 4.527 -0.001 0.000 0.333 6 F C -0.538 175.249 175.800 -0.022 0.000 1.138 6 F CA -0.500 57.515 58.000 0.024 0.000 0.945 6 F CB 1.777 40.792 39.000 0.025 0.000 1.181 6 F HN 0.211 nan 8.300 nan 0.000 0.435 7 L N 2.839 124.122 121.223 0.101 0.000 2.422 7 L HA 0.478 4.818 4.340 -0.001 0.000 0.264 7 L C -0.811 176.096 176.870 0.061 0.000 0.984 7 L CA -0.697 54.161 54.840 0.030 0.000 0.819 7 L CB 2.369 44.377 42.059 -0.084 0.000 1.330 7 L HN 0.549 nan 8.230 nan 0.000 0.410 8 E N 1.760 121.993 120.200 0.056 0.000 2.185 8 E HA 0.720 5.070 4.350 -0.001 0.000 0.261 8 E C -1.078 175.553 176.600 0.052 0.000 0.879 8 E CA -0.485 55.950 56.400 0.059 0.000 0.756 8 E CB 1.680 31.414 29.700 0.058 0.000 1.152 8 E HN 0.743 nan 8.360 nan 0.000 0.416 9 G N 3.065 111.893 108.800 0.047 0.000 2.677 9 G HA2 0.219 4.179 3.960 -0.001 0.000 0.291 9 G HA3 0.219 4.179 3.960 -0.001 0.000 0.291 9 G C -1.450 173.470 174.900 0.033 0.000 1.435 9 G CA -0.772 44.351 45.100 0.038 0.000 0.826 9 G HN 0.518 nan 8.290 nan 0.000 0.491 10 E N 0.255 120.460 120.200 0.008 0.000 2.229 10 E HA 0.372 4.721 4.350 -0.001 0.000 0.283 10 E C 0.161 176.779 176.600 0.029 0.000 1.030 10 E CA -0.498 55.917 56.400 0.025 0.000 0.836 10 E CB 0.713 30.415 29.700 0.004 0.000 1.068 10 E HN 0.318 nan 8.360 nan 0.000 0.401 11 I N 5.082 125.693 120.570 0.068 0.000 2.517 11 I HA -0.034 4.135 4.170 -0.001 0.000 0.285 11 I C 0.959 177.121 176.117 0.075 0.000 1.106 11 I CA 0.197 61.541 61.300 0.075 0.000 1.402 11 I CB 0.646 38.714 38.000 0.113 0.000 1.399 11 I HN 0.646 nan 8.210 nan 0.000 0.535 12 E N 3.500 123.749 120.200 0.081 0.000 2.399 12 E HA 0.116 4.466 4.350 -0.001 0.000 0.205 12 E C 0.186 176.826 176.600 0.068 0.000 0.906 12 E CA 0.301 56.763 56.400 0.103 0.000 0.998 12 E CB 0.780 30.604 29.700 0.207 0.000 1.002 12 E HN 0.703 nan 8.360 nan 0.000 0.501 13 S N -0.313 115.409 115.700 0.036 0.000 2.587 13 S HA 0.650 5.119 4.470 -0.001 0.000 0.269 13 S C -0.705 173.851 174.600 -0.072 0.000 1.154 13 S CA -0.325 57.873 58.200 -0.003 0.000 0.824 13 S CB 1.790 64.980 63.200 -0.016 0.000 1.118 13 S HN 0.033 nan 8.310 nan 0.000 0.462 14 S N -0.503 115.134 115.700 -0.105 0.000 2.656 14 S HA 0.939 5.408 4.470 -0.001 0.000 0.273 14 S C -0.496 173.958 174.600 -0.244 0.000 1.168 14 S CA -0.379 57.639 58.200 -0.304 0.000 0.817 14 S CB 0.689 63.745 63.200 -0.240 0.000 1.146 14 S HN 2.619 nan 8.310 nan 0.000 0.475 15 C N -2.092 116.927 119.300 -0.467 0.000 3.099 15 C HA 0.713 5.172 4.460 -0.001 0.000 0.357 15 C C -2.065 172.825 174.990 -0.166 0.000 1.171 15 C CA -1.075 57.863 59.018 -0.134 0.000 1.129 15 C CB -0.976 26.723 27.740 -0.068 0.000 1.420 15 C HN 1.045 nan 8.230 nan 0.000 0.510 16 W N 2.100 123.474 121.300 0.123 0.000 2.509 16 W HA 0.669 5.329 4.660 -0.001 0.000 0.351 16 W C 0.987 177.522 176.519 0.026 0.000 1.107 16 W CA 0.437 57.868 57.345 0.144 0.000 1.264 16 W CB 1.652 31.202 29.460 0.149 0.000 1.312 16 W HN 1.031 nan 8.180 nan 0.000 0.608 17 S N -0.364 115.509 115.700 0.288 0.000 2.617 17 S HA 0.075 4.544 4.470 -0.001 0.000 0.259 17 S C 0.712 175.388 174.600 0.127 0.000 1.301 17 S CA -0.628 57.646 58.200 0.123 0.000 0.984 17 S CB 0.624 63.867 63.200 0.073 0.000 0.954 17 S HN 0.371 nan 8.310 nan 0.000 0.572 18 V N 1.374 121.322 119.914 0.057 0.000 2.392 18 V HA -0.157 3.962 4.120 -0.001 0.000 0.249 18 V C 2.059 178.172 176.094 0.033 0.000 1.059 18 V CA 2.077 64.401 62.300 0.040 0.000 1.051 18 V CB -0.963 30.868 31.823 0.012 0.000 0.658 18 V HN 0.850 nan 8.190 nan 0.000 0.455 19 K N -0.876 119.545 120.400 0.035 0.000 2.358 19 K HA 0.227 4.546 4.320 -0.001 0.000 0.197 19 K C 0.516 177.129 176.600 0.021 0.000 1.025 19 K CA -0.144 56.153 56.287 0.017 0.000 1.104 19 K CB 0.286 32.796 32.500 0.017 0.000 0.855 19 K HN 0.291 nan 8.250 nan 0.000 0.531 20 K N -0.662 119.785 120.400 0.078 0.000 3.291 20 K HA -0.176 4.144 4.320 -0.001 0.000 0.290 20 K C 0.413 177.150 176.600 0.229 0.000 1.235 20 K CA 0.750 57.115 56.287 0.130 0.000 0.848 20 K CB -2.104 30.229 32.500 -0.278 0.000 1.295 20 K HN 0.116 nan 8.250 nan 0.000 0.497 21 T N -0.251 114.412 114.554 0.182 0.000 2.915 21 T HA -0.023 4.326 4.350 -0.001 0.000 0.269 21 T C 0.925 175.746 174.700 0.202 0.000 1.071 21 T CA 1.321 63.515 62.100 0.157 0.000 1.132 21 T CB 0.167 69.088 68.868 0.088 0.000 0.878 21 T HN 0.561 nan 8.240 nan 0.000 0.479 22 G N -0.156 108.790 108.800 0.245 0.000 2.718 22 G HA2 0.548 4.508 3.960 -0.001 0.000 0.295 22 G HA3 0.548 4.508 3.960 -0.001 0.000 0.295 22 G C -2.089 172.894 174.900 0.138 0.000 1.421 22 G CA -0.741 44.471 45.100 0.186 0.000 0.902 22 G HN 0.091 nan 8.290 nan 0.000 0.501 23 F N 1.241 120.997 119.950 -0.324 0.000 2.444 23 F HA 0.774 5.301 4.527 -0.001 0.000 0.342 23 F C -1.036 174.564 175.800 -0.332 0.000 1.121 23 F CA -1.418 56.151 58.000 -0.717 0.000 0.997 23 F CB 1.591 39.827 39.000 -1.274 0.000 1.130 23 F HN 0.242 nan 8.300 nan 0.000 0.454 24 L N 6.085 126.862 121.223 -0.743 0.000 2.325 24 L HA 0.735 5.074 4.340 -0.001 0.000 0.278 24 L C -0.847 175.589 176.870 -0.722 0.000 1.023 24 L CA -0.757 53.779 54.840 -0.507 0.000 0.811 24 L CB 1.838 43.719 42.059 -0.297 0.000 1.249 24 L HN 0.390 nan 8.230 nan 0.000 0.431 25 V N 0.936 120.611 119.914 -0.398 0.000 2.686 25 V HA 0.468 4.588 4.120 -0.001 0.000 0.306 25 V C -0.337 175.691 176.094 -0.109 0.000 1.065 25 V CA -0.621 61.497 62.300 -0.303 0.000 0.894 25 V CB 2.257 33.936 31.823 -0.241 0.000 1.004 25 V HN 0.754 nan 8.190 nan 0.000 0.424 26 T N 6.164 120.683 114.554 -0.058 0.000 2.767 26 T HA 0.590 4.940 4.350 -0.001 0.000 0.288 26 T C -0.321 174.425 174.700 0.075 0.000 0.963 26 T CA -0.182 61.943 62.100 0.041 0.000 1.019 26 T CB 0.635 69.543 68.868 0.066 0.000 0.923 26 T HN 0.263 nan 8.240 nan 0.000 0.468 27 I N 3.017 123.641 120.570 0.091 0.000 2.648 27 I HA 0.507 4.677 4.170 -0.001 0.000 0.304 27 I C 0.196 176.252 176.117 -0.102 0.000 1.009 27 I CA -0.967 60.359 61.300 0.044 0.000 1.114 27 I CB 1.931 39.984 38.000 0.090 0.000 1.293 27 I HN 0.510 nan 8.210 nan 0.000 0.449 28 K N 4.397 124.663 120.400 -0.223 0.000 2.324 28 K HA 0.482 4.802 4.320 -0.001 0.000 0.253 28 K C -1.219 175.217 176.600 -0.273 0.000 0.932 28 K CA -0.523 55.427 56.287 -0.562 0.000 0.799 28 K CB 2.157 34.247 32.500 -0.683 0.000 1.154 28 K HN 0.683 nan 8.250 nan 0.000 0.425 29 Q N 4.852 124.486 119.800 -0.275 0.000 2.323 29 Q HA 0.295 4.635 4.340 -0.001 0.000 0.271 29 Q C -0.847 175.078 176.000 -0.126 0.000 1.048 29 Q CA -0.883 54.862 55.803 -0.096 0.000 0.792 29 Q CB 1.512 30.294 28.738 0.074 0.000 1.280 29 Q HN 0.554 nan 8.270 nan 0.000 0.441 30 M N 3.180 122.724 119.600 -0.094 0.000 2.243 30 M HA 0.308 4.788 4.480 -0.001 0.000 0.341 30 M C -0.094 176.148 176.300 -0.096 0.000 1.130 30 M CA 0.559 55.786 55.300 -0.123 0.000 1.162 30 M CB 0.378 32.888 32.600 -0.150 0.000 1.497 30 M HN 0.722 nan 8.290 nan 0.000 0.456 31 R N 0.920 121.350 120.500 -0.116 0.000 2.680 31 R HA 0.659 4.998 4.340 -0.001 0.000 0.269 31 R C -2.082 174.208 176.300 -0.016 0.000 1.026 31 R CA -0.708 55.391 56.100 -0.002 0.000 0.889 31 R CB 1.154 31.504 30.300 0.083 0.000 1.241 31 R HN 0.332 nan 8.270 nan 0.000 0.463 32 F N 1.841 121.917 119.950 0.211 0.000 2.421 32 F HA 0.470 4.997 4.527 -0.001 0.000 0.337 32 F C -0.398 175.585 175.800 0.305 0.000 1.105 32 F CA -0.753 57.370 58.000 0.206 0.000 1.049 32 F CB 1.647 40.706 39.000 0.098 0.000 1.139 32 F HN 0.486 nan 8.300 nan 0.000 0.479 33 F N 3.359 123.486 119.950 0.295 0.000 2.366 33 F HA 0.562 5.088 4.527 -0.001 0.000 0.357 33 F C 0.519 176.389 175.800 0.116 0.000 1.107 33 F CA -0.254 57.870 58.000 0.207 0.000 1.208 33 F CB -0.166 38.880 39.000 0.076 0.000 1.464 33 F HN 0.688 nan 8.300 nan 0.000 0.501 34 G N 4.630 113.384 108.800 -0.076 0.000 2.561 34 G HA2 -0.395 3.565 3.960 -0.001 0.000 0.289 34 G HA3 -0.395 3.565 3.960 -0.001 0.000 0.289 34 G C 0.944 175.854 174.900 0.018 0.000 1.169 34 G CA 0.442 45.471 45.100 -0.119 0.000 0.980 34 G HN 0.757 nan 8.290 nan 0.000 0.550 35 E N 0.630 120.835 120.200 0.008 0.000 2.511 35 E HA 0.177 4.527 4.350 -0.001 0.000 0.196 35 E C 1.311 178.018 176.600 0.179 0.000 1.066 35 E CA 0.368 56.797 56.400 0.049 0.000 0.871 35 E CB 0.186 29.889 29.700 0.006 0.000 0.863 35 E HN 0.460 nan 8.360 nan 0.000 0.520 36 R N 1.368 121.981 120.500 0.190 0.000 2.229 36 R HA 0.307 4.647 4.340 -0.001 0.000 0.328 36 R C -0.638 175.685 176.300 0.039 0.000 1.009 36 R CA -0.432 55.717 56.100 0.082 0.000 0.864 36 R CB 0.941 31.198 30.300 -0.071 0.000 1.085 36 R HN 0.184 nan 8.270 nan 0.000 0.453 37 L N 5.793 126.986 121.223 -0.049 0.000 2.385 37 L HA 0.170 4.509 4.340 -0.001 0.000 0.281 37 L C -0.461 176.293 176.870 -0.194 0.000 1.106 37 L CA 0.174 54.822 54.840 -0.319 0.000 0.856 37 L CB 0.036 41.955 42.059 -0.234 0.000 1.186 37 L HN 0.567 nan 8.230 nan 0.000 0.453 38 F N 1.816 121.629 119.950 -0.228 0.000 2.456 38 F HA 0.572 5.099 4.527 -0.001 0.000 0.364 38 F C 0.721 176.431 175.800 -0.149 0.000 1.092 38 F CA -0.764 57.161 58.000 -0.125 0.000 1.125 38 F CB 1.711 40.678 39.000 -0.056 0.000 1.543 38 F HN 0.396 nan 8.300 nan 0.000 0.504 39 T N -1.453 113.178 114.554 0.128 0.000 2.923 39 T HA 0.511 4.860 4.350 -0.001 0.000 0.311 39 T C -1.852 172.703 174.700 -0.242 0.000 1.183 39 T CA -0.923 61.113 62.100 -0.107 0.000 1.020 39 T CB 2.198 71.032 68.868 -0.057 0.000 1.165 39 T HN 0.278 nan 8.240 nan 0.000 0.482 40 D N 1.185 121.367 120.400 -0.362 0.000 2.757 40 D HA 0.362 5.002 4.640 -0.001 0.000 0.249 40 D C -1.342 174.507 176.300 -0.751 0.000 1.168 40 D CA -0.203 53.509 54.000 -0.480 0.000 0.870 40 D CB 1.711 42.261 40.800 -0.417 0.000 1.411 40 D HN 0.547 nan 8.370 nan 0.000 0.525 41 Y N 1.508 121.440 120.300 -0.613 0.000 2.341 41 Y HA 0.361 4.910 4.550 -0.001 0.000 0.337 41 Y C -0.346 175.190 175.900 -0.606 0.000 1.014 41 Y CA -0.545 57.271 58.100 -0.475 0.000 1.111 41 Y CB 1.094 39.406 38.460 -0.246 0.000 1.194 41 Y HN 0.246 nan 8.280 nan 0.000 0.462 42 Y N 0.957 121.303 120.300 0.076 0.000 2.524 42 Y HA 0.634 5.183 4.550 -0.001 0.000 0.344 42 Y C -0.692 175.235 175.900 0.046 0.000 1.012 42 Y CA -1.590 56.536 58.100 0.044 0.000 1.068 42 Y CB 1.518 39.979 38.460 0.002 0.000 1.249 42 Y HN 0.165 nan 8.280 nan 0.000 0.468 43 V N 4.838 124.888 119.914 0.227 0.000 2.384 43 V HA 0.492 4.611 4.120 -0.001 0.000 0.287 43 V C -0.193 175.975 176.094 0.124 0.000 1.020 43 V CA -0.695 61.686 62.300 0.135 0.000 0.850 43 V CB 0.827 32.728 31.823 0.129 0.000 0.987 43 V HN 0.626 nan 8.190 nan 0.000 0.436 44 I N 3.642 124.248 120.570 0.061 0.000 2.693 44 I HA 0.906 5.076 4.170 -0.001 0.000 0.303 44 I C -0.827 175.316 176.117 0.043 0.000 1.025 44 I CA -0.887 60.420 61.300 0.013 0.000 1.086 44 I CB 2.182 40.143 38.000 -0.064 0.000 1.268 44 I HN 0.695 nan 8.210 nan 0.000 0.440 45 Y N 2.857 123.095 120.300 -0.103 0.000 2.655 45 Y HA 0.953 5.502 4.550 -0.001 0.000 0.336 45 Y C -1.233 174.615 175.900 -0.087 0.000 1.154 45 Y CA -1.122 56.905 58.100 -0.121 0.000 1.055 45 Y CB 1.333 39.728 38.460 -0.107 0.000 1.295 45 Y HN 0.962 nan 8.280 nan 0.000 0.465 46 A N 1.945 124.813 122.820 0.079 0.000 2.604 46 A HA 0.717 5.036 4.320 -0.001 0.000 0.295 46 A C -1.841 175.817 177.584 0.123 0.000 1.067 46 A CA -0.995 51.036 52.037 -0.010 0.000 0.683 46 A CB 1.507 20.476 19.000 -0.053 0.000 1.281 46 A HN 0.796 nan 8.150 nan 0.000 0.407 47 N N -0.261 118.502 118.700 0.105 0.000 2.701 47 N HA 0.729 5.468 4.740 -0.001 0.000 0.290 47 N C 0.595 176.174 175.510 0.113 0.000 1.338 47 N CA 0.391 53.522 53.050 0.136 0.000 0.799 47 N CB 1.593 40.172 38.487 0.153 0.000 1.491 47 N HN 1.800 nan 8.380 nan 0.000 0.540 48 G N 0.741 109.627 108.800 0.143 0.000 2.564 48 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.273 48 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.273 48 G C 0.587 175.611 174.900 0.206 0.000 1.242 48 G CA 0.686 45.877 45.100 0.151 0.000 0.951 48 G HN 0.542 nan 8.290 nan 0.000 0.564 49 Q N -0.380 119.522 119.800 0.170 0.000 2.170 49 Q HA 0.205 4.545 4.340 -0.001 0.000 0.203 49 Q C 2.834 178.937 176.000 0.172 0.000 0.976 49 Q CA 1.503 57.425 55.803 0.198 0.000 0.858 49 Q CB -0.190 28.617 28.738 0.115 0.000 0.907 49 Q HN 0.530 nan 8.270 nan 0.000 0.433 50 L N -0.346 120.934 121.223 0.095 0.000 2.127 50 L HA -0.224 4.116 4.340 -0.001 0.000 0.211 50 L C 2.185 179.075 176.870 0.034 0.000 1.089 50 L CA 1.004 55.870 54.840 0.044 0.000 0.757 50 L CB -0.612 41.440 42.059 -0.012 0.000 0.899 50 L HN 0.294 nan 8.230 nan 0.000 0.434 51 A N -0.533 122.307 122.820 0.035 0.000 1.883 51 A HA -0.270 4.050 4.320 -0.001 0.000 0.217 51 A C 1.940 179.375 177.584 -0.249 0.000 1.186 51 A CA 1.717 53.696 52.037 -0.098 0.000 0.624 51 A CB -0.849 18.117 19.000 -0.055 0.000 0.822 51 A HN 0.399 nan 8.150 nan 0.000 0.444 52 Y N -0.530 119.850 120.300 0.133 0.000 2.314 52 Y HA -0.060 4.490 4.550 -0.000 0.000 0.293 52 Y C 2.413 178.324 175.900 0.018 0.000 1.129 52 Y CA 1.289 59.465 58.100 0.126 0.000 1.201 52 Y CB -0.192 38.357 38.460 0.149 0.000 0.999 52 Y HN 0.516 nan 8.280 nan 0.000 0.541 53 E N 0.286 120.576 120.200 0.150 0.000 2.072 53 E HA -0.182 4.168 4.350 -0.001 0.000 0.191 53 E C 2.185 178.837 176.600 0.087 0.000 0.985 53 E CA 0.666 57.133 56.400 0.112 0.000 0.801 53 E CB -0.219 29.534 29.700 0.088 0.000 0.750 53 E HN 0.440 nan 8.360 nan 0.000 0.452 54 L N 1.003 122.243 121.223 0.028 0.000 2.017 54 L HA -0.204 4.135 4.340 -0.001 0.000 0.208 54 L C 2.599 179.511 176.870 0.069 0.000 1.073 54 L CA 1.778 56.660 54.840 0.071 0.000 0.745 54 L CB -0.344 41.798 42.059 0.138 0.000 0.894 54 L HN 0.304 nan 8.230 nan 0.000 0.432 55 E N -0.024 119.972 120.200 -0.340 0.000 2.153 55 E HA -0.254 4.095 4.350 -0.001 0.000 0.194 55 E C 2.056 178.618 176.600 -0.064 0.000 0.988 55 E CA 1.094 57.173 56.400 -0.534 0.000 0.811 55 E CB 0.153 29.251 29.700 -1.003 0.000 0.746 55 E HN 0.434 nan 8.360 nan 0.000 0.466 56 K N -0.855 119.561 120.400 0.025 0.000 2.148 56 K HA -0.164 4.156 4.320 -0.001 0.000 0.204 56 K C 2.073 178.744 176.600 0.118 0.000 1.050 56 K CA 1.328 57.660 56.287 0.075 0.000 0.942 56 K CB -0.210 32.344 32.500 0.090 0.000 0.724 56 K HN 0.249 nan 8.250 nan 0.000 0.446 57 H N 0.275 119.413 119.070 0.115 0.000 2.357 57 H HA -0.038 4.517 4.556 -0.001 0.000 0.301 57 H C 1.488 176.932 175.328 0.194 0.000 1.082 57 H CA 1.764 57.944 56.048 0.220 0.000 1.342 57 H CB 0.214 30.091 29.762 0.191 0.000 1.389 57 H HN 0.002 nan 8.280 nan 0.000 0.511 58 T N 0.202 114.949 114.554 0.321 0.000 3.051 58 T HA -0.064 4.286 4.350 -0.001 0.000 0.269 58 T C 1.421 176.205 174.700 0.141 0.000 1.127 58 T CA 1.201 63.453 62.100 0.254 0.000 1.107 58 T CB -0.003 69.039 68.868 0.291 0.000 0.898 58 T HN 0.410 nan 8.240 nan 0.000 0.517 59 K N 0.179 120.624 120.400 0.075 0.000 2.348 59 K HA 0.223 4.542 4.320 -0.001 0.000 0.194 59 K C 2.090 178.635 176.600 -0.093 0.000 1.052 59 K CA 0.237 56.530 56.287 0.010 0.000 1.004 59 K CB 0.319 32.826 32.500 0.013 0.000 0.873 59 K HN 0.068 nan 8.250 nan 0.000 0.523 60 K N -0.130 120.146 120.400 -0.206 0.000 2.354 60 K HA 0.117 4.436 4.320 -0.001 0.000 0.194 60 K C -0.725 175.361 176.600 -0.855 0.000 1.045 60 K CA 0.302 56.252 56.287 -0.560 0.000 1.026 60 K CB 0.558 32.607 32.500 -0.752 0.000 0.866 60 K HN -0.076 nan 8.250 nan 0.000 0.530 61 Y N -0.733 119.496 120.300 -0.118 0.000 2.562 61 Y HA 0.295 4.844 4.550 -0.001 0.000 0.345 61 Y C 0.325 176.250 175.900 0.041 0.000 1.045 61 Y CA -1.127 56.923 58.100 -0.083 0.000 1.028 61 Y CB 1.806 40.114 38.460 -0.253 0.000 1.297 61 Y HN -0.341 nan 8.280 nan 0.000 0.463 62 K N 0.177 120.708 120.400 0.218 0.000 2.356 62 K HA 0.122 4.442 4.320 -0.001 0.000 0.195 62 K C -0.061 176.640 176.600 0.168 0.000 1.037 62 K CA 0.844 57.227 56.287 0.159 0.000 1.014 62 K CB 0.405 32.969 32.500 0.108 0.000 0.815 62 K HN 0.784 nan 8.250 nan 0.000 0.507 63 T N -1.622 113.055 114.554 0.206 0.000 2.907 63 T HA 0.615 4.964 4.350 -0.001 0.000 0.292 63 T C -0.679 174.158 174.700 0.227 0.000 1.043 63 T CA -0.845 61.353 62.100 0.164 0.000 1.003 63 T CB 2.147 71.081 68.868 0.110 0.000 1.084 63 T HN 0.013 nan 8.240 nan 0.000 0.483 64 I N 0.798 121.437 120.570 0.115 0.000 2.686 64 I HA 0.585 4.754 4.170 -0.001 0.000 0.295 64 I C -1.163 174.951 176.117 -0.004 0.000 1.114 64 I CA -0.671 60.625 61.300 -0.006 0.000 1.038 64 I CB 2.235 40.111 38.000 -0.206 0.000 1.238 64 I HN 0.774 nan 8.210 nan 0.000 0.420 65 S N 7.539 123.246 115.700 0.012 0.000 2.498 65 S HA 0.702 5.171 4.470 -0.001 0.000 0.317 65 S C -0.666 174.015 174.600 0.134 0.000 1.090 65 S CA -0.498 57.779 58.200 0.128 0.000 1.089 65 S CB 1.195 64.526 63.200 0.218 0.000 0.997 65 S HN 0.474 nan 8.310 nan 0.000 0.470 66 I N -0.234 120.399 120.570 0.105 0.000 3.074 66 I HA 0.710 4.879 4.170 -0.001 0.000 0.310 66 I C -0.640 175.439 176.117 -0.063 0.000 1.153 66 I CA -1.023 60.221 61.300 -0.094 0.000 0.993 66 I CB 1.755 39.639 38.000 -0.194 0.000 1.237 66 I HN 0.559 nan 8.210 nan 0.000 0.443 67 E N 1.785 121.765 120.200 -0.367 0.000 2.155 67 E HA 0.743 5.093 4.350 -0.001 0.000 0.264 67 E C -0.791 175.542 176.600 -0.444 0.000 0.886 67 E CA -0.600 55.500 56.400 -0.500 0.000 0.752 67 E CB 1.194 30.629 29.700 -0.442 0.000 1.133 67 E HN 1.047 nan 8.360 nan 0.000 0.414 68 G N 3.615 112.161 108.800 -0.422 0.000 3.135 68 G HA2 0.623 4.583 3.960 -0.001 0.000 0.278 68 G HA3 0.623 4.583 3.960 -0.001 0.000 0.278 68 G C -0.999 173.739 174.900 -0.270 0.000 1.302 68 G CA -0.747 44.160 45.100 -0.321 0.000 0.880 68 G HN 0.513 nan 8.290 nan 0.000 0.574 69 I N -0.090 120.350 120.570 -0.217 0.000 2.582 69 I HA 0.323 4.493 4.170 -0.001 0.000 0.292 69 I C -1.135 174.922 176.117 -0.101 0.000 1.066 69 I CA -0.723 60.491 61.300 -0.144 0.000 1.053 69 I CB 2.478 40.411 38.000 -0.112 0.000 1.241 69 I HN 0.183 nan 8.210 nan 0.000 0.421 70 L N 6.859 128.044 121.223 -0.063 0.000 2.325 70 L HA 0.359 4.698 4.340 -0.001 0.000 0.284 70 L C -0.078 176.810 176.870 0.031 0.000 1.089 70 L CA 0.300 55.127 54.840 -0.022 0.000 0.836 70 L CB -0.368 41.674 42.059 -0.030 0.000 1.184 70 L HN 0.462 nan 8.230 nan 0.000 0.444 71 R N 2.140 122.693 120.500 0.089 0.000 2.902 71 R HA 0.820 5.159 4.340 -0.001 0.000 0.258 71 R C -0.350 176.055 176.300 0.176 0.000 1.071 71 R CA -0.624 55.564 56.100 0.148 0.000 1.024 71 R CB 1.712 32.152 30.300 0.233 0.000 1.184 71 R HN 0.661 nan 8.270 nan 0.000 0.492 72 T N -2.136 112.549 114.554 0.219 0.000 2.816 72 T HA 0.743 5.092 4.350 -0.001 0.000 0.299 72 T C -1.154 173.778 174.700 0.387 0.000 1.230 72 T CA -0.838 61.417 62.100 0.258 0.000 1.007 72 T CB 1.665 70.696 68.868 0.272 0.000 1.289 72 T HN 0.588 nan 8.240 nan 0.000 0.508 73 Y N -0.124 120.311 120.300 0.225 0.000 2.609 73 Y HA 0.790 5.339 4.550 -0.001 0.000 0.336 73 Y C -1.795 173.921 175.900 -0.307 0.000 1.129 73 Y CA -1.870 56.257 58.100 0.046 0.000 1.040 73 Y CB 1.021 39.457 38.460 -0.040 0.000 1.310 73 Y HN 0.754 nan 8.280 nan 0.000 0.460 74 L N 2.972 123.823 121.223 -0.620 0.000 2.265 74 L HA 0.464 4.804 4.340 -0.001 0.000 0.288 74 L C -0.192 176.402 176.870 -0.460 0.000 1.058 74 L CA -0.324 53.844 54.840 -1.120 0.000 0.809 74 L CB 0.817 42.063 42.059 -1.355 0.000 1.179 74 L HN 0.758 nan 8.230 nan 0.000 0.429 75 E N 4.658 124.575 120.200 -0.472 0.000 1.996 75 E HA 0.172 4.521 4.350 -0.001 0.000 0.280 75 E C 0.642 177.112 176.600 -0.216 0.000 1.092 75 E CA -0.101 56.169 56.400 -0.216 0.000 0.862 75 E CB 0.315 29.888 29.700 -0.211 0.000 1.066 75 E HN 0.499 nan 8.360 nan 0.000 0.396 76 R N 3.721 124.129 120.500 -0.153 0.000 2.132 76 R HA -0.157 4.183 4.340 -0.001 0.000 0.233 76 R C 1.454 177.698 176.300 -0.093 0.000 1.125 76 R CA 1.437 57.463 56.100 -0.124 0.000 0.914 76 R CB -0.751 29.500 30.300 -0.081 0.000 0.845 76 R HN 0.443 nan 8.270 nan 0.000 0.431 77 K N 0.922 121.280 120.400 -0.069 0.000 2.052 77 K HA -0.134 4.186 4.320 -0.001 0.000 0.215 77 K C 2.062 178.629 176.600 -0.055 0.000 1.053 77 K CA 2.224 58.479 56.287 -0.053 0.000 0.934 77 K CB -0.694 31.780 32.500 -0.043 0.000 0.717 77 K HN 0.424 nan 8.250 nan 0.000 0.450 78 S N 0.352 116.011 115.700 -0.068 0.000 2.528 78 S HA 0.016 4.485 4.470 -0.001 0.000 0.219 78 S C 0.090 174.648 174.600 -0.071 0.000 0.985 78 S CA -0.037 58.126 58.200 -0.062 0.000 0.914 78 S CB 0.033 63.195 63.200 -0.064 0.000 0.776 78 S HN 0.223 nan 8.310 nan 0.000 0.526 79 E N 0.432 120.566 120.200 -0.109 0.000 2.320 79 E HA -0.163 4.186 4.350 -0.001 0.000 0.234 79 E C -0.676 175.849 176.600 -0.125 0.000 1.183 79 E CA 0.635 56.961 56.400 -0.125 0.000 0.713 79 E CB -2.080 27.596 29.700 -0.040 0.000 1.226 79 E HN 0.680 nan 8.360 nan 0.000 0.382 80 I N -0.243 120.204 120.570 -0.204 0.000 2.474 80 I HA 0.282 4.452 4.170 -0.001 0.000 0.294 80 I C 0.203 176.126 176.117 -0.324 0.000 1.005 80 I CA -0.851 60.364 61.300 -0.141 0.000 1.113 80 I CB 0.990 38.932 38.000 -0.096 0.000 1.289 80 I HN -0.026 nan 8.210 nan 0.000 0.436 81 W N 6.851 128.071 121.300 -0.134 0.000 2.365 81 W HA 0.282 4.941 4.660 -0.001 0.000 0.371 81 W C 0.242 176.602 176.519 -0.264 0.000 1.006 81 W CA -0.620 56.613 57.345 -0.187 0.000 1.528 81 W CB 0.158 29.554 29.460 -0.106 0.000 1.497 81 W HN 0.142 nan 8.180 nan 0.000 0.367 82 K N 1.879 122.013 120.400 -0.442 0.000 2.355 82 K HA 0.226 4.546 4.320 -0.001 0.000 0.270 82 K C 0.282 176.735 176.600 -0.244 0.000 1.003 82 K CA -0.021 55.982 56.287 -0.473 0.000 0.957 82 K CB 0.452 32.372 32.500 -0.967 0.000 0.939 82 K HN 0.169 nan 8.250 nan 0.000 0.482 83 T N 1.532 116.059 114.554 -0.045 0.000 2.829 83 T HA 0.383 4.732 4.350 -0.001 0.000 0.282 83 T C 0.276 175.072 174.700 0.159 0.000 0.990 83 T CA -0.666 61.480 62.100 0.077 0.000 1.028 83 T CB 1.293 70.215 68.868 0.090 0.000 0.951 83 T HN 0.693 nan 8.240 nan 0.000 0.460 84 T N -0.341 114.333 114.554 0.200 0.000 2.887 84 T HA 0.790 5.139 4.350 -0.001 0.000 0.292 84 T C -0.936 173.875 174.700 0.184 0.000 1.087 84 T CA -0.907 61.342 62.100 0.249 0.000 1.009 84 T CB 1.103 70.179 68.868 0.346 0.000 1.203 84 T HN 0.469 nan 8.240 nan 0.000 0.518 85 I N 1.329 121.988 120.570 0.147 0.000 2.476 85 I HA 0.321 4.490 4.170 -0.001 0.000 0.281 85 I C -0.104 175.838 176.117 -0.290 0.000 1.040 85 I CA -0.670 60.605 61.300 -0.042 0.000 1.094 85 I CB 1.825 39.774 38.000 -0.086 0.000 1.219 85 I HN 0.808 nan 8.210 nan 0.000 0.450 86 E N 7.332 127.258 120.200 -0.456 0.000 2.257 86 E HA 0.318 4.667 4.350 -0.001 0.000 0.278 86 E C -0.654 175.633 176.600 -0.522 0.000 1.049 86 E CA -0.428 55.425 56.400 -0.911 0.000 0.876 86 E CB 0.855 30.207 29.700 -0.581 0.000 1.035 86 E HN 0.474 nan 8.360 nan 0.000 0.419 87 I N 4.617 124.882 120.570 -0.508 0.000 2.519 87 I HA 0.003 4.173 4.170 -0.001 0.000 0.287 87 I C 0.815 176.764 176.117 -0.281 0.000 1.047 87 I CA -0.356 60.741 61.300 -0.339 0.000 1.381 87 I CB 1.438 39.270 38.000 -0.281 0.000 1.417 87 I HN 0.519 nan 8.210 nan 0.000 0.540 88 V N 4.350 124.103 119.914 -0.269 0.000 3.307 88 V HA 0.166 4.285 4.120 -0.001 0.000 0.244 88 V C 0.314 176.269 176.094 -0.232 0.000 1.196 88 V CA 0.536 62.707 62.300 -0.216 0.000 1.132 88 V CB 0.217 31.919 31.823 -0.201 0.000 0.875 88 V HN 0.751 nan 8.190 nan 0.000 0.468 89 K N 0.209 120.406 120.400 -0.338 0.000 2.557 89 K HA 0.512 4.831 4.320 -0.001 0.000 0.261 89 K C -2.003 174.249 176.600 -0.579 0.000 0.932 89 K CA -0.603 55.426 56.287 -0.429 0.000 0.829 89 K CB 2.347 34.539 32.500 -0.512 0.000 1.358 89 K HN 0.091 nan 8.250 nan 0.000 0.430 90 I N 4.590 124.896 120.570 -0.440 0.000 2.354 90 I HA 0.284 4.454 4.170 -0.001 0.000 0.286 90 I C -0.610 175.325 176.117 -0.303 0.000 1.007 90 I CA -0.839 60.240 61.300 -0.369 0.000 1.167 90 I CB 0.588 38.459 38.000 -0.214 0.000 1.320 90 I HN 0.430 nan 8.210 nan 0.000 0.458 91 F N 4.356 124.287 119.950 -0.032 0.000 2.471 91 F HA 0.087 4.613 4.527 -0.001 0.000 0.353 91 F C 1.321 177.119 175.800 -0.003 0.000 1.113 91 F CA -0.210 57.789 58.000 -0.002 0.000 1.262 91 F CB 0.035 39.044 39.000 0.015 0.000 1.146 91 F HN 0.461 nan 8.300 nan 0.000 0.578 92 N N 5.533 124.358 118.700 0.208 0.000 2.411 92 N HA -0.035 4.704 4.740 -0.001 0.000 0.265 92 N C -1.420 174.114 175.510 0.039 0.000 1.266 92 N CA -0.862 52.240 53.050 0.087 0.000 0.889 92 N CB 0.953 39.487 38.487 0.077 0.000 1.069 92 N HN 0.255 nan 8.380 nan 0.000 0.476 93 P HA -0.148 nan 4.420 nan 0.000 0.223 93 P C 0.904 178.171 177.300 -0.055 0.000 1.144 93 P CA 1.008 64.037 63.100 -0.118 0.000 0.783 93 P CB 0.510 31.958 31.700 -0.419 0.000 0.771 94 K N 1.005 121.385 120.400 -0.035 0.000 2.057 94 K HA -0.084 4.236 4.320 -0.001 0.000 0.207 94 K C 1.312 177.914 176.600 0.003 0.000 1.049 94 K CA 0.846 57.132 56.287 -0.002 0.000 0.931 94 K CB -0.499 32.009 32.500 0.014 0.000 0.714 94 K HN 0.321 nan 8.250 nan 0.000 0.440 95 N N 0.473 119.178 118.700 0.008 0.000 2.458 95 N HA 0.000 4.740 4.740 -0.001 0.000 0.271 95 N C -0.853 174.639 175.510 -0.030 0.000 1.210 95 N CA -0.360 52.685 53.050 -0.008 0.000 0.978 95 N CB 0.951 39.434 38.487 -0.006 0.000 1.206 95 N HN 0.062 nan 8.380 nan 0.000 0.536 96 E N 0.674 120.843 120.200 -0.052 0.000 2.113 96 E HA 0.234 4.584 4.350 -0.001 0.000 0.273 96 E C -0.487 176.034 176.600 -0.132 0.000 0.924 96 E CA -0.753 55.604 56.400 -0.072 0.000 0.764 96 E CB 0.703 30.373 29.700 -0.051 0.000 1.104 96 E HN 0.416 nan 8.360 nan 0.000 0.406 97 I N 4.639 125.095 120.570 -0.191 0.000 2.441 97 I HA 0.134 4.303 4.170 -0.001 0.000 0.287 97 I C -0.071 175.902 176.117 -0.239 0.000 1.049 97 I CA -0.497 60.619 61.300 -0.307 0.000 1.381 97 I CB 0.933 38.647 38.000 -0.476 0.000 1.409 97 I HN 0.294 nan 8.210 nan 0.000 0.523 98 V N 7.632 127.400 119.914 -0.244 0.000 2.376 98 V HA 0.360 4.479 4.120 -0.001 0.000 0.287 98 V C -0.026 175.920 176.094 -0.247 0.000 1.015 98 V CA -0.600 61.582 62.300 -0.197 0.000 0.834 98 V CB 1.536 33.280 31.823 -0.132 0.000 1.001 98 V HN 0.392 nan 8.190 nan 0.000 0.428 99 I N 4.228 124.621 120.570 -0.295 0.000 2.365 99 I HA 0.491 4.660 4.170 -0.001 0.000 0.291 99 I C -0.021 176.010 176.117 -0.143 0.000 1.004 99 I CA 0.304 61.390 61.300 -0.357 0.000 1.311 99 I CB 1.299 38.949 38.000 -0.584 0.000 1.401 99 I HN 0.642 nan 8.210 nan 0.000 0.491 100 D N 4.517 124.869 120.400 -0.080 0.000 2.527 100 D HA 0.656 5.296 4.640 -0.001 0.000 0.233 100 D C -1.207 175.174 176.300 0.136 0.000 1.063 100 D CA -0.282 53.730 54.000 0.020 0.000 0.880 100 D CB 1.518 42.292 40.800 -0.043 0.000 1.457 100 D HN 0.342 nan 8.370 nan 0.000 0.475 101 Y N 0.000 120.268 120.300 -0.054 0.000 2.660 101 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 101 Y CA 0.000 58.082 58.100 -0.029 0.000 1.940 101 Y CB 0.000 38.446 38.460 -0.024 0.000 1.050 101 Y HN 0.000 nan 8.280 nan 0.000 0.758