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 2ys8_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSSA SFTKEQADAI RRIRNSKDSW DMLGVKPGAS RDEVNKAYRK DATA SEQUENCE LAVLLHPDKC VAPGSEDAFK AVVNARTALL KNIKSGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N 0.052 115.751 115.700 -0.001 0.000 2.541 2 S HA 0.238 4.707 4.470 -0.002 0.000 0.280 2 S C -0.627 173.972 174.600 -0.000 0.000 1.112 2 S CA -0.117 58.083 58.200 -0.001 0.000 0.925 2 S CB 2.481 65.680 63.200 -0.001 0.000 1.067 2 S HN -0.095 8.214 8.310 -0.001 0.000 0.479 3 S N 1.802 117.501 115.700 -0.001 0.000 2.562 3 S HA 0.134 4.604 4.470 0.001 0.000 0.275 3 S C -0.100 174.500 174.600 0.001 0.000 1.281 3 S CA 0.061 58.261 58.200 0.000 0.000 1.045 3 S CB 0.664 63.864 63.200 0.000 0.000 0.962 3 S HN 0.113 8.422 8.310 -0.001 0.000 0.503 4 G N 2.638 111.439 108.800 0.002 0.000 2.746 4 G HA2 0.242 4.204 3.960 0.003 0.000 0.297 4 G HA3 0.242 4.204 3.960 0.003 0.000 0.297 4 G C -1.560 173.342 174.900 0.004 0.000 1.426 4 G CA -0.192 44.910 45.100 0.003 0.000 0.989 4 G HN -0.130 8.161 8.290 0.002 0.000 0.520 5 S N 1.511 117.215 115.700 0.006 0.000 2.547 5 S HA 0.148 4.621 4.470 0.006 0.000 0.281 5 S C -0.076 174.530 174.600 0.009 0.000 1.118 5 S CA -0.568 57.636 58.200 0.007 0.000 0.947 5 S CB 1.957 65.161 63.200 0.007 0.000 1.053 5 S HN 0.032 8.346 8.310 0.006 0.000 0.482 6 S N 2.817 118.522 115.700 0.010 0.000 2.457 6 S HA 0.154 4.632 4.470 0.013 0.000 0.289 6 S C 0.555 175.164 174.600 0.016 0.000 1.163 6 S CA -0.270 57.937 58.200 0.012 0.000 1.078 6 S CB 0.553 63.758 63.200 0.009 0.000 0.987 6 S HN 0.143 8.458 8.310 0.008 0.000 0.482 7 G N 3.074 111.887 108.800 0.022 0.000 4.433 7 G HA2 0.167 4.144 3.960 0.027 0.000 0.304 7 G HA3 0.167 4.152 3.960 0.041 0.000 0.304 7 G C -0.386 174.533 174.900 0.031 0.000 1.254 7 G CA -0.512 44.607 45.100 0.031 0.000 0.999 7 G HN 0.332 8.635 8.290 0.022 0.000 0.576 8 S N 0.334 116.045 115.700 0.019 0.000 2.390 8 S HA -0.175 4.304 4.470 0.014 0.000 0.234 8 S C 0.258 174.864 174.600 0.009 0.000 1.063 8 S CA 1.560 59.767 58.200 0.013 0.000 1.108 8 S CB 0.211 63.414 63.200 0.006 0.000 0.975 8 S HN -0.241 8.016 8.310 0.016 0.062 0.442 9 S N 0.581 116.285 115.700 0.007 0.000 2.548 9 S HA -0.013 4.444 4.470 -0.021 0.000 0.277 9 S C -1.210 173.393 174.600 0.005 0.000 1.315 9 S CA 0.445 58.642 58.200 -0.006 0.000 1.050 9 S CB 0.581 63.777 63.200 -0.007 0.000 0.918 9 S HN -0.230 8.085 8.310 0.009 0.000 0.497 10 A N 6.570 129.363 122.820 -0.045 0.000 2.569 10 A HA 0.206 4.564 4.320 0.064 0.000 0.282 10 A C -1.576 175.792 177.584 -0.359 0.000 1.165 10 A CA -0.125 51.866 52.037 -0.076 0.000 0.747 10 A CB 1.580 20.578 19.000 -0.004 0.000 1.215 10 A HN 0.002 8.106 8.150 -0.076 0.000 0.431 11 S N 4.463 119.997 115.700 -0.277 0.000 2.659 11 S HA 0.399 4.565 4.470 -0.507 0.000 0.312 11 S C -1.502 172.984 174.600 -0.190 0.000 1.114 11 S CA -0.670 57.329 58.200 -0.334 0.000 1.063 11 S CB 0.515 63.636 63.200 -0.131 0.000 0.996 11 S HN 0.104 8.386 8.310 -0.047 0.000 0.478 12 F N 0.831 120.778 119.950 -0.005 0.000 2.926 12 F HA 0.304 4.828 4.527 -0.006 0.000 0.321 12 F C -1.488 174.310 175.800 -0.004 0.000 1.168 12 F CA -1.826 56.171 58.000 -0.005 0.000 0.890 12 F CB 1.223 40.220 39.000 -0.006 0.000 1.357 12 F HN -0.222 7.624 8.300 -0.756 0.000 0.468 13 T N -1.749 113.001 114.554 0.326 0.000 2.862 13 T HA 0.252 4.683 4.350 0.135 0.000 0.276 13 T C 0.696 175.538 174.700 0.237 0.000 0.974 13 T CA -1.833 60.385 62.100 0.196 0.000 0.966 13 T CB 1.781 70.713 68.868 0.105 0.000 1.072 13 T HN 0.068 8.670 8.240 0.309 -0.177 0.538 14 K N 0.747 121.230 120.400 0.139 0.000 2.026 14 K HA -0.392 4.019 4.320 0.151 0.000 0.208 14 K C 2.130 178.770 176.600 0.066 0.000 1.048 14 K CA 4.279 60.632 56.287 0.111 0.000 0.929 14 K CB -0.564 31.977 32.500 0.069 0.000 0.713 14 K HN 0.469 8.779 8.250 0.100 0.000 0.439 15 E N -1.578 118.650 120.200 0.047 0.000 2.086 15 E HA -0.385 3.974 4.350 0.015 0.000 0.205 15 E C 2.397 178.992 176.600 -0.009 0.000 1.027 15 E CA 3.784 60.196 56.400 0.019 0.000 0.830 15 E CB -0.645 29.066 29.700 0.018 0.000 0.751 15 E HN 0.243 8.634 8.360 0.053 0.000 0.456 16 Q N -0.753 119.037 119.800 -0.016 0.000 1.956 16 Q HA -0.505 3.786 4.340 -0.081 0.000 0.208 16 Q C 2.494 178.381 176.000 -0.189 0.000 0.998 16 Q CA 3.157 58.902 55.803 -0.097 0.000 0.855 16 Q CB -0.183 28.491 28.738 -0.108 0.000 0.928 16 Q HN -0.748 7.536 8.270 0.024 0.000 0.418 17 A N -0.156 122.508 122.820 -0.261 0.000 1.896 17 A HA -0.518 3.484 4.320 -0.531 0.000 0.220 17 A C 2.080 179.591 177.584 -0.121 0.000 1.206 17 A CA 3.440 55.302 52.037 -0.291 0.000 0.647 17 A CB -1.005 17.970 19.000 -0.041 0.000 0.828 17 A HN -0.516 7.535 8.150 -0.164 0.000 0.455 18 D N -2.236 118.136 120.400 -0.047 0.000 2.158 18 D HA -0.345 4.287 4.640 -0.012 0.000 0.197 18 D C 2.209 178.489 176.300 -0.034 0.000 0.995 18 D CA 3.521 57.508 54.000 -0.022 0.000 0.846 18 D CB -0.345 40.454 40.800 -0.000 0.000 0.941 18 D HN 0.264 8.622 8.370 -0.023 -0.002 0.456 19 A N 0.368 123.158 122.820 -0.051 0.000 1.835 19 A HA -0.326 3.980 4.320 -0.023 0.000 0.215 19 A C 1.705 179.258 177.584 -0.052 0.000 1.199 19 A CA 3.221 55.232 52.037 -0.043 0.000 0.615 19 A CB -0.455 18.516 19.000 -0.047 0.000 0.838 19 A HN -0.107 7.873 8.150 -0.063 0.132 0.444 20 I N -1.271 119.246 120.570 -0.089 0.000 2.335 20 I HA -0.505 3.628 4.170 -0.061 0.000 0.251 20 I C 1.870 177.951 176.117 -0.060 0.000 1.129 20 I CA 4.249 65.498 61.300 -0.085 0.000 1.402 20 I CB -0.538 37.378 38.000 -0.140 0.000 1.069 20 I HN -0.487 7.647 8.210 -0.126 0.000 0.424 21 R N -0.133 120.333 120.500 -0.057 0.000 2.075 21 R HA -0.352 3.971 4.340 -0.028 0.000 0.232 21 R C 2.259 178.549 176.300 -0.017 0.000 1.126 21 R CA 3.652 59.734 56.100 -0.030 0.000 0.963 21 R CB -0.262 30.026 30.300 -0.020 0.000 0.858 21 R HN 0.168 8.373 8.270 -0.072 0.022 0.435 22 R N -1.946 118.545 120.500 -0.015 0.000 2.073 22 R HA -0.264 4.077 4.340 0.001 0.000 0.229 22 R C 1.893 178.189 176.300 -0.006 0.000 1.120 22 R CA 3.219 59.316 56.100 -0.004 0.000 0.967 22 R CB -0.076 30.226 30.300 0.003 0.000 0.862 22 R HN -0.531 7.639 8.270 -0.021 0.088 0.436 23 I N -2.383 118.179 120.570 -0.013 0.000 2.127 23 I HA -0.398 3.764 4.170 -0.013 0.000 0.241 23 I C 1.709 177.815 176.117 -0.019 0.000 1.075 23 I CA 3.254 64.544 61.300 -0.016 0.000 1.334 23 I CB 0.248 38.236 38.000 -0.020 0.000 1.040 23 I HN 0.008 8.207 8.210 -0.018 0.000 0.405 24 R N -1.639 118.849 120.500 -0.020 0.000 2.189 24 R HA -0.221 4.107 4.340 -0.020 0.000 0.223 24 R C 1.014 177.306 176.300 -0.013 0.000 1.092 24 R CA 2.799 58.888 56.100 -0.018 0.000 0.989 24 R CB -0.350 29.940 30.300 -0.018 0.000 0.876 24 R HN -0.168 8.088 8.270 -0.023 0.000 0.457 25 N N -1.544 117.151 118.700 -0.009 0.000 2.234 25 N HA 0.181 4.918 4.740 -0.004 0.000 0.227 25 N C -1.383 174.127 175.510 -0.001 0.000 1.151 25 N CA -0.275 52.773 53.050 -0.004 0.000 0.865 25 N CB 1.423 39.910 38.487 0.000 0.000 1.066 25 N HN -0.496 7.711 8.380 -0.010 0.166 0.515 26 S N 0.318 116.015 115.700 -0.005 0.000 2.565 26 S HA 0.046 4.521 4.470 0.009 0.000 0.274 26 S C 0.404 175.000 174.600 -0.006 0.000 1.309 26 S CA 0.601 58.800 58.200 -0.001 0.000 1.043 26 S CB 1.031 64.226 63.200 -0.008 0.000 0.939 26 S HN -0.492 7.621 8.310 -0.010 0.191 0.504 27 K N 2.082 122.485 120.400 0.004 0.000 2.374 27 K HA 0.207 4.523 4.320 -0.006 0.000 0.196 27 K C -1.340 175.253 176.600 -0.011 0.000 1.023 27 K CA 0.172 56.460 56.287 0.002 0.000 1.103 27 K CB 0.120 32.630 32.500 0.018 0.000 0.848 27 K HN 0.419 8.679 8.250 0.017 0.000 0.528 28 D N -2.199 118.183 120.400 -0.029 0.000 2.725 28 D HA 0.126 4.692 4.640 -0.124 0.000 0.292 28 D C -0.287 175.917 176.300 -0.161 0.000 1.288 28 D CA -0.546 53.394 54.000 -0.100 0.000 0.784 28 D CB 2.493 43.262 40.800 -0.051 0.000 1.308 28 D HN -0.675 7.621 8.370 -0.017 0.064 0.429 29 S N 2.236 117.716 115.700 -0.366 0.000 2.368 29 S HA -0.162 4.179 4.470 -0.215 0.000 0.224 29 S C 1.428 175.897 174.600 -0.219 0.000 1.029 29 S CA 4.096 62.072 58.200 -0.374 0.000 0.988 29 S CB 0.065 62.904 63.200 -0.600 0.000 0.838 29 S HN 0.434 8.444 8.310 -0.499 0.000 0.462 30 W N -0.818 120.490 121.300 0.012 0.000 2.304 30 W HA -0.346 4.324 4.660 0.018 0.000 0.315 30 W C 1.803 178.331 176.519 0.014 0.000 1.233 30 W CA 2.283 59.637 57.345 0.014 0.000 1.261 30 W CB -0.846 28.620 29.460 0.010 0.000 1.150 30 W HN -0.058 7.589 8.180 -0.888 0.000 0.494 31 D N -2.829 117.695 120.400 0.205 0.000 2.097 31 D HA -0.310 4.409 4.640 0.131 0.000 0.195 31 D C 1.960 178.306 176.300 0.077 0.000 0.989 31 D CA 3.295 57.367 54.000 0.120 0.000 0.827 31 D CB -0.109 40.737 40.800 0.078 0.000 0.966 31 D HN -0.111 8.362 8.370 0.177 0.003 0.456 32 M N -0.903 118.722 119.600 0.042 0.000 2.180 32 M HA -0.551 3.939 4.480 0.017 0.000 0.260 32 M C 2.169 178.498 176.300 0.049 0.000 1.071 32 M CA 4.017 59.331 55.300 0.023 0.000 1.096 32 M CB 0.389 32.983 32.600 -0.010 0.000 1.276 32 M HN -0.889 7.344 8.290 0.020 0.068 0.426 33 L N -7.194 114.074 121.223 0.075 0.000 2.131 33 L HA -0.255 4.137 4.340 0.088 0.000 0.210 33 L C 0.893 177.829 176.870 0.109 0.000 1.092 33 L CA 1.053 55.957 54.840 0.107 0.000 0.759 33 L CB 0.226 42.378 42.059 0.155 0.000 0.903 33 L HN -0.291 7.977 8.230 0.063 0.000 0.435 34 G N -3.295 105.580 108.800 0.125 0.000 2.255 34 G HA2 -0.271 3.758 3.960 0.102 0.000 0.239 34 G HA3 -0.271 3.736 3.960 0.078 0.000 0.239 34 G C -0.832 174.136 174.900 0.113 0.000 1.083 34 G CA -0.186 44.977 45.100 0.105 0.000 0.826 34 G HN -0.067 8.112 8.290 0.144 0.197 0.493 35 V N -7.256 112.759 119.914 0.168 0.000 3.158 35 V HA 0.427 4.588 4.120 0.068 0.000 0.311 35 V C -2.260 173.869 176.094 0.058 0.000 1.181 35 V CA -3.188 59.185 62.300 0.122 0.000 1.054 35 V CB 2.972 34.890 31.823 0.157 0.000 1.085 35 V HN -0.387 7.947 8.190 0.240 0.000 0.446 36 K N -3.120 117.219 120.400 -0.102 0.000 2.118 36 K HA 0.359 4.527 4.320 -0.252 0.000 0.264 36 K C -0.399 175.729 176.600 -0.787 0.000 1.000 36 K CA -2.985 53.120 56.287 -0.302 0.000 0.929 36 K CB -0.544 31.823 32.500 -0.220 0.000 1.021 36 K HN 0.314 8.521 8.250 -0.073 0.000 0.463 37 P HA -0.067 1.861 4.420 -4.153 0.000 0.239 37 P C -0.541 176.199 177.300 -0.934 0.000 1.184 37 P CA 0.809 62.758 63.100 -1.918 0.000 0.760 37 P CB -0.215 30.799 31.700 -1.143 0.000 0.884 38 G N -3.997 104.459 108.800 -0.573 0.000 3.993 38 G HA2 0.080 3.885 3.960 -0.257 0.000 0.294 38 G HA3 0.080 3.903 3.960 -0.228 0.000 0.294 38 G C -1.439 173.335 174.900 -0.210 0.000 1.043 38 G CA -0.484 44.435 45.100 -0.300 0.000 0.839 38 G HN -0.365 7.481 8.290 -0.551 0.113 0.516 39 A N 0.712 123.390 122.820 -0.237 0.000 2.246 39 A HA 0.331 4.722 4.320 -0.084 -0.121 0.291 39 A C -1.352 176.212 177.584 -0.033 0.000 1.103 39 A CA -0.737 51.239 52.037 -0.101 0.000 0.844 39 A CB 1.986 20.950 19.000 -0.060 0.000 1.136 39 A HN -0.724 7.122 8.150 -0.402 0.063 0.500 40 S N -0.764 114.936 115.700 0.000 0.000 2.718 40 S HA 0.305 4.787 4.470 0.020 0.000 0.300 40 S C 1.030 175.655 174.600 0.040 0.000 1.117 40 S CA -1.993 56.218 58.200 0.018 0.000 1.002 40 S CB 2.106 65.311 63.200 0.007 0.000 1.092 40 S HN -0.225 8.236 8.310 -0.002 -0.153 0.542 41 R N 2.763 123.284 120.500 0.035 0.000 2.113 41 R HA -0.418 3.947 4.340 0.041 0.000 0.244 41 R C 1.664 177.980 176.300 0.026 0.000 1.142 41 R CA 4.292 60.410 56.100 0.030 0.000 0.953 41 R CB -0.382 29.925 30.300 0.012 0.000 0.860 41 R HN 0.509 8.796 8.270 0.028 0.000 0.438 42 D N -3.415 116.998 120.400 0.022 0.000 2.123 42 D HA -0.230 4.422 4.640 0.020 0.000 0.196 42 D C 2.664 178.987 176.300 0.038 0.000 0.992 42 D CA 3.495 57.510 54.000 0.024 0.000 0.833 42 D CB -0.759 40.052 40.800 0.018 0.000 0.954 42 D HN 0.360 8.737 8.370 0.018 0.004 0.455 43 E N 0.122 120.347 120.200 0.042 0.000 2.015 43 E HA -0.274 4.105 4.350 0.049 0.000 0.191 43 E C 2.530 179.182 176.600 0.087 0.000 0.991 43 E CA 2.810 59.242 56.400 0.054 0.000 0.802 43 E CB 0.155 29.878 29.700 0.039 0.000 0.759 43 E HN -0.483 7.787 8.360 0.035 0.111 0.447 44 V N -0.179 119.799 119.914 0.108 0.000 2.317 44 V HA -0.523 3.711 4.120 0.190 0.000 0.251 44 V C 2.218 178.390 176.094 0.130 0.000 1.065 44 V CA 4.175 66.564 62.300 0.148 0.000 1.049 44 V CB -1.010 30.907 31.823 0.157 0.000 0.651 44 V HN 0.074 8.322 8.190 0.097 0.000 0.450 45 N N -0.260 118.485 118.700 0.075 0.000 2.142 45 N HA -0.314 4.434 4.740 0.014 0.000 0.186 45 N C 2.183 177.791 175.510 0.163 0.000 1.023 45 N CA 3.518 56.608 53.050 0.066 0.000 0.852 45 N CB -0.270 38.220 38.487 0.004 0.000 0.998 45 N HN -0.047 8.360 8.380 0.055 0.006 0.424 46 K N 0.955 121.425 120.400 0.116 0.000 2.032 46 K HA -0.321 4.060 4.320 0.103 0.000 0.209 46 K C 1.758 178.434 176.600 0.126 0.000 1.048 46 K CA 2.973 59.324 56.287 0.107 0.000 0.927 46 K CB -0.271 32.272 32.500 0.071 0.000 0.712 46 K HN -0.279 7.941 8.250 0.089 0.083 0.441 47 A N -1.642 121.259 122.820 0.134 0.000 1.930 47 A HA -0.268 4.107 4.320 0.092 0.000 0.217 47 A C 1.685 179.362 177.584 0.154 0.000 1.175 47 A CA 3.125 55.238 52.037 0.126 0.000 0.627 47 A CB -0.470 18.607 19.000 0.128 0.000 0.815 47 A HN -0.222 8.007 8.150 0.131 0.000 0.443 48 Y N -0.254 120.084 120.300 0.063 0.000 2.224 48 Y HA -0.408 4.183 4.550 0.069 0.000 0.289 48 Y C 1.813 177.766 175.900 0.087 0.000 1.146 48 Y CA 2.754 60.895 58.100 0.068 0.000 1.182 48 Y CB -0.072 38.420 38.460 0.053 0.000 0.983 48 Y HN -0.202 8.194 8.280 0.311 0.070 0.524 49 R N -1.052 119.632 120.500 0.305 0.000 2.064 49 R HA -0.478 3.944 4.340 0.136 0.000 0.228 49 R C 1.920 178.225 176.300 0.008 0.000 1.144 49 R CA 4.114 60.311 56.100 0.162 0.000 0.932 49 R CB -0.006 30.412 30.300 0.197 0.000 0.833 49 R HN 0.407 8.795 8.270 0.385 0.113 0.429 50 K N -0.725 119.695 120.400 0.033 0.000 2.059 50 K HA -0.381 3.937 4.320 -0.004 0.000 0.212 50 K C 2.652 179.238 176.600 -0.023 0.000 1.050 50 K CA 2.822 59.112 56.287 0.005 0.000 0.927 50 K CB -0.582 31.931 32.500 0.022 0.000 0.714 50 K HN -0.506 7.786 8.250 0.071 0.000 0.447 51 L N -0.358 120.848 121.223 -0.028 0.000 1.988 51 L HA -0.328 3.998 4.340 -0.023 0.000 0.207 51 L C 1.655 178.486 176.870 -0.066 0.000 1.071 51 L CA 2.376 57.192 54.840 -0.039 0.000 0.744 51 L CB -0.576 41.466 42.059 -0.027 0.000 0.893 51 L HN -0.418 7.803 8.230 -0.008 0.004 0.433 52 A N -0.781 121.954 122.820 -0.141 0.000 1.915 52 A HA -0.528 3.840 4.320 0.079 0.000 0.220 52 A C 2.301 179.823 177.584 -0.103 0.000 1.198 52 A CA 3.175 55.158 52.037 -0.090 0.000 0.647 52 A CB -0.849 18.027 19.000 -0.207 0.000 0.825 52 A HN 0.244 8.140 8.150 -0.234 0.113 0.456 53 V N -3.536 116.308 119.914 -0.116 0.000 2.392 53 V HA -0.386 3.587 4.120 -0.246 0.000 0.249 53 V C 1.153 177.204 176.094 -0.072 0.000 1.059 53 V CA 3.737 65.953 62.300 -0.139 0.000 1.051 53 V CB -0.162 31.588 31.823 -0.121 0.000 0.658 53 V HN -0.304 7.819 8.190 -0.107 0.003 0.455 54 L N -2.607 118.584 121.223 -0.053 0.000 2.072 54 L HA -0.200 4.122 4.340 -0.030 0.000 0.205 54 L C 1.190 178.033 176.870 -0.044 0.000 1.079 54 L CA 1.837 56.655 54.840 -0.037 0.000 0.752 54 L CB 0.533 42.575 42.059 -0.030 0.000 0.906 54 L HN -0.366 7.705 8.230 -0.056 0.126 0.436 55 L N -6.671 114.522 121.223 -0.051 0.000 2.591 55 L HA -0.023 4.275 4.340 -0.071 0.000 0.228 55 L C 0.158 176.938 176.870 -0.150 0.000 1.133 55 L CA -0.079 54.724 54.840 -0.061 0.000 0.880 55 L CB -0.320 41.746 42.059 0.012 0.000 1.033 55 L HN -0.350 7.853 8.230 -0.044 0.000 0.450 56 H N 2.058 120.932 119.070 -0.327 0.000 3.038 56 H HA -0.090 3.946 4.556 -0.867 0.000 0.338 56 H C -0.717 174.435 175.328 -0.293 0.000 1.041 56 H CA 0.206 55.967 56.048 -0.478 0.000 1.394 56 H CB 2.291 31.834 29.762 -0.365 0.000 1.357 56 H HN -0.242 7.757 8.280 -0.059 0.246 0.600 57 P HA 0.012 4.450 4.420 -0.190 -0.131 0.234 57 P C -0.259 176.941 177.300 -0.166 0.000 1.167 57 P CA 1.562 64.478 63.100 -0.307 0.000 0.763 57 P CB 0.206 31.707 31.700 -0.333 0.000 0.835 58 D N -3.299 117.054 120.400 -0.077 0.000 2.367 58 D HA 0.030 4.675 4.640 0.008 0.000 0.207 58 D C 0.757 177.093 176.300 0.060 0.000 1.034 58 D CA 1.047 55.085 54.000 0.063 0.000 0.861 58 D CB 0.783 41.706 40.800 0.206 0.000 0.943 58 D HN -0.564 7.661 8.370 -0.108 0.080 0.515 59 K N -2.526 117.905 120.400 0.052 0.000 2.424 59 K HA 0.132 4.466 4.320 0.023 0.000 0.198 59 K C 0.115 176.728 176.600 0.020 0.000 1.190 59 K CA -0.023 56.279 56.287 0.026 0.000 0.935 59 K CB 2.183 34.691 32.500 0.013 0.000 1.087 59 K HN -0.475 7.638 8.250 0.050 0.167 0.524 60 C N 2.518 121.819 119.300 0.002 0.000 2.294 60 C HA 0.147 4.641 4.460 0.056 0.000 0.319 60 C C -0.660 174.338 174.990 0.014 0.000 1.164 60 C CA -1.725 57.300 59.018 0.012 0.000 1.497 60 C CB 0.502 28.221 27.740 -0.036 0.000 2.061 60 C HN 0.500 8.613 8.230 -0.019 0.105 0.438 61 V N 5.373 125.324 119.914 0.061 0.000 3.630 61 V HA 0.087 4.218 4.120 0.020 0.000 0.273 61 V C -0.930 175.227 176.094 0.104 0.000 1.248 61 V CA -1.987 60.347 62.300 0.057 0.000 1.170 61 V CB -0.891 30.964 31.823 0.053 0.000 0.899 61 V HN 0.212 8.454 8.190 0.086 0.000 0.457 62 A N 1.646 124.554 122.820 0.148 0.000 2.507 62 A HA -0.034 4.540 4.320 0.424 0.000 0.235 62 A C -0.407 177.223 177.584 0.077 0.000 1.070 62 A CA -0.986 51.170 52.037 0.198 0.000 0.768 62 A CB -0.791 18.127 19.000 -0.137 0.000 1.011 62 A HN -0.809 7.297 8.150 0.112 0.111 0.502 63 P HA -0.108 4.338 4.420 0.044 0.000 0.226 63 P C 0.243 177.551 177.300 0.012 0.000 1.153 63 P CA 1.282 64.415 63.100 0.056 0.000 0.777 63 P CB 0.453 32.200 31.700 0.078 0.000 0.794 64 G N -2.865 105.918 108.800 -0.028 0.000 2.743 64 G HA2 0.087 4.031 3.960 -0.025 0.000 0.206 64 G HA3 0.087 4.001 3.960 -0.076 0.000 0.206 64 G C 0.737 175.599 174.900 -0.064 0.000 1.115 64 G CA -0.374 44.695 45.100 -0.052 0.000 0.782 64 G HN 0.273 8.481 8.290 -0.048 0.053 0.524 65 S N 1.804 117.447 115.700 -0.094 0.000 2.413 65 S HA -0.451 3.961 4.470 -0.097 0.000 0.237 65 S C 1.500 176.089 174.600 -0.019 0.000 1.044 65 S CA 3.167 61.319 58.200 -0.081 0.000 1.024 65 S CB -0.984 62.162 63.200 -0.091 0.000 0.829 65 S HN 0.142 8.289 8.310 -0.116 0.093 0.475 66 E N 1.393 121.588 120.200 -0.008 0.000 2.017 66 E HA -0.423 3.954 4.350 0.045 0.000 0.193 66 E C 1.784 178.419 176.600 0.059 0.000 0.997 66 E CA 3.381 59.799 56.400 0.030 0.000 0.804 66 E CB -0.441 29.267 29.700 0.013 0.000 0.757 66 E HN -0.181 8.142 8.360 -0.020 0.025 0.448 67 D N -1.174 119.239 120.400 0.021 0.000 2.116 67 D HA -0.304 4.341 4.640 0.008 0.000 0.193 67 D C 1.896 178.203 176.300 0.012 0.000 0.998 67 D CA 2.978 56.984 54.000 0.009 0.000 0.836 67 D CB -0.245 40.551 40.800 -0.007 0.000 0.951 67 D HN -0.629 7.745 8.370 0.006 0.000 0.449 68 A N -0.103 122.725 122.820 0.014 0.000 1.859 68 A HA -0.394 3.923 4.320 -0.006 0.000 0.217 68 A C 1.560 179.182 177.584 0.064 0.000 1.198 68 A CA 3.230 55.278 52.037 0.017 0.000 0.629 68 A CB -0.790 18.209 19.000 -0.003 0.000 0.830 68 A HN -0.155 7.996 8.150 0.001 0.000 0.446 69 F N -0.841 119.067 119.950 -0.071 0.000 2.120 69 F HA -0.477 3.995 4.527 -0.092 0.000 0.300 69 F C 1.754 177.529 175.800 -0.041 0.000 1.095 69 F CA 2.785 60.742 58.000 -0.072 0.000 1.249 69 F CB -0.236 38.714 39.000 -0.083 0.000 0.995 69 F HN -0.412 8.008 8.300 0.201 0.000 0.480 70 K N -1.699 118.646 120.400 -0.093 0.000 2.026 70 K HA -0.482 3.665 4.320 -0.290 0.000 0.208 70 K C 2.121 178.630 176.600 -0.151 0.000 1.048 70 K CA 3.561 59.746 56.287 -0.171 0.000 0.929 70 K CB -0.235 32.225 32.500 -0.067 0.000 0.713 70 K HN -0.506 7.679 8.250 0.048 0.094 0.439 71 A N -0.591 122.176 122.820 -0.089 0.000 1.865 71 A HA -0.251 4.025 4.320 -0.074 0.000 0.217 71 A C 2.090 179.627 177.584 -0.078 0.000 1.191 71 A CA 3.111 55.104 52.037 -0.073 0.000 0.623 71 A CB -0.829 18.142 19.000 -0.048 0.000 0.826 71 A HN -0.333 7.706 8.150 -0.057 0.076 0.444 72 V N -0.738 119.133 119.914 -0.071 0.000 2.233 72 V HA -0.583 3.536 4.120 -0.001 0.000 0.252 72 V C 2.161 178.264 176.094 0.016 0.000 1.063 72 V CA 4.110 66.394 62.300 -0.027 0.000 1.032 72 V CB -0.754 31.038 31.823 -0.052 0.000 0.645 72 V HN -0.284 7.867 8.190 -0.065 0.000 0.446 73 V N -0.103 119.769 119.914 -0.070 0.000 2.231 73 V HA -0.611 3.585 4.120 0.128 0.000 0.250 73 V C 2.212 178.270 176.094 -0.059 0.000 1.058 73 V CA 4.778 67.058 62.300 -0.034 0.000 1.022 73 V CB -0.355 31.362 31.823 -0.178 0.000 0.640 73 V HN -0.586 7.469 8.190 -0.225 0.000 0.445 74 N N -1.565 117.083 118.700 -0.088 0.000 2.192 74 N HA -0.374 4.314 4.740 -0.086 0.000 0.188 74 N C 2.417 177.866 175.510 -0.101 0.000 1.013 74 N CA 3.006 56.003 53.050 -0.089 0.000 0.863 74 N CB -0.449 37.987 38.487 -0.086 0.000 0.990 74 N HN -0.726 7.590 8.380 -0.107 0.000 0.430 75 A N 1.179 123.942 122.820 -0.096 0.000 1.826 75 A HA -0.174 4.030 4.320 -0.194 0.000 0.214 75 A C 1.567 179.067 177.584 -0.140 0.000 1.212 75 A CA 2.567 54.520 52.037 -0.141 0.000 0.605 75 A CB -0.405 18.528 19.000 -0.112 0.000 0.861 75 A HN 0.137 8.116 8.150 -0.073 0.127 0.447 76 R N -1.086 119.385 120.500 -0.048 0.000 2.113 76 R HA -0.395 3.921 4.340 -0.041 0.000 0.231 76 R C 2.161 178.398 176.300 -0.105 0.000 1.129 76 R CA 3.789 59.859 56.100 -0.050 0.000 0.915 76 R CB -0.280 30.009 30.300 -0.018 0.000 0.837 76 R HN 0.357 8.639 8.270 0.021 0.000 0.430 77 T N 0.492 114.975 114.554 -0.119 0.000 2.653 77 T HA -0.449 3.824 4.350 -0.128 0.000 0.267 77 T C 1.719 176.363 174.700 -0.092 0.000 1.037 77 T CA 4.068 66.100 62.100 -0.113 0.000 1.159 77 T CB -0.834 67.974 68.868 -0.099 0.000 0.859 77 T HN -0.227 7.948 8.240 -0.108 0.000 0.449 78 A N 0.402 123.160 122.820 -0.104 0.000 1.841 78 A HA -0.213 4.058 4.320 -0.081 0.000 0.214 78 A C 2.047 179.568 177.584 -0.106 0.000 1.195 78 A CA 2.760 54.734 52.037 -0.105 0.000 0.611 78 A CB -0.783 18.137 19.000 -0.132 0.000 0.835 78 A HN -0.778 7.302 8.150 -0.110 0.004 0.443 79 L N -1.780 119.345 121.223 -0.163 0.000 1.997 79 L HA -0.561 3.686 4.340 -0.155 0.000 0.216 79 L C 2.356 179.234 176.870 0.014 0.000 1.074 79 L CA 2.995 57.756 54.840 -0.133 0.000 0.763 79 L CB -0.522 41.395 42.059 -0.236 0.000 0.890 79 L HN 0.197 8.303 8.230 -0.207 0.000 0.434 80 L N -2.958 118.262 121.223 -0.004 0.000 1.997 80 L HA -0.538 3.827 4.340 0.041 0.000 0.216 80 L C 2.088 178.963 176.870 0.008 0.000 1.074 80 L CA 3.324 58.169 54.840 0.008 0.000 0.763 80 L CB -1.192 40.847 42.059 -0.034 0.000 0.890 80 L HN 0.302 8.509 8.230 -0.040 0.000 0.434 81 K N -3.921 116.471 120.400 -0.013 0.000 2.127 81 K HA -0.394 3.920 4.320 -0.010 0.000 0.208 81 K C 2.132 178.738 176.600 0.010 0.000 1.047 81 K CA 2.917 59.199 56.287 -0.009 0.000 0.927 81 K CB -0.724 31.762 32.500 -0.023 0.000 0.716 81 K HN -0.390 7.841 8.250 -0.032 0.000 0.450 82 N N -2.040 116.675 118.700 0.026 0.000 2.250 82 N HA -0.185 4.577 4.740 0.037 0.000 0.181 82 N C 1.292 176.844 175.510 0.070 0.000 1.017 82 N CA 2.117 55.199 53.050 0.053 0.000 0.866 82 N CB 0.746 39.283 38.487 0.083 0.000 0.985 82 N HN -0.488 7.785 8.380 0.018 0.118 0.429 83 I N -1.914 118.707 120.570 0.085 0.000 2.181 83 I HA -0.407 3.821 4.170 0.096 0.000 0.247 83 I C 0.904 177.047 176.117 0.043 0.000 1.081 83 I CA 2.223 63.569 61.300 0.077 0.000 1.340 83 I CB -0.596 37.446 38.000 0.070 0.000 1.036 83 I HN -0.097 8.070 8.210 0.088 0.096 0.417 84 K N -0.325 120.093 120.400 0.030 0.000 2.437 84 K HA -0.252 4.077 4.320 0.015 0.000 0.277 84 K C 0.318 176.929 176.600 0.019 0.000 1.073 84 K CA 0.922 57.220 56.287 0.018 0.000 1.105 84 K CB -0.041 32.466 32.500 0.011 0.000 0.881 84 K HN -0.696 7.559 8.250 0.030 0.013 0.475 85 S N 3.209 118.918 115.700 0.015 0.000 2.348 85 S HA -0.117 4.363 4.470 0.016 0.000 0.219 85 S C 0.712 175.318 174.600 0.009 0.000 1.033 85 S CA 1.451 59.658 58.200 0.012 0.000 0.974 85 S CB 0.259 63.464 63.200 0.008 0.000 0.868 85 S HN 0.019 8.337 8.310 0.012 0.000 0.459 86 G N 1.080 109.884 108.800 0.007 0.000 2.400 86 G HA2 0.465 4.428 3.960 0.005 0.000 0.333 86 G HA3 0.465 4.427 3.960 0.003 0.000 0.333 86 G C -2.636 172.267 174.900 0.004 0.000 1.143 86 G CA -1.941 43.162 45.100 0.005 0.000 0.914 86 G HN -0.251 8.043 8.290 0.006 0.000 0.480 87 P HA 0.124 4.546 4.420 0.002 0.000 0.268 87 P C -0.423 176.877 177.300 0.001 0.000 1.282 87 P CA -0.399 62.702 63.100 0.002 0.000 0.880 87 P CB 0.130 31.831 31.700 0.002 0.000 0.971 88 S N 4.338 120.038 115.700 0.000 0.000 2.343 88 S HA -0.274 4.196 4.470 -0.000 0.000 0.219 88 S C 0.731 175.331 174.600 -0.001 0.000 1.033 88 S CA 2.275 60.475 58.200 -0.000 0.000 1.014 88 S CB 0.095 63.294 63.200 -0.001 0.000 0.915 88 S HN 0.571 8.881 8.310 0.001 0.000 0.435 89 S N -0.826 114.873 115.700 -0.002 0.000 2.693 89 S HA 0.183 4.652 4.470 -0.002 0.000 0.276 89 S C 0.217 174.816 174.600 -0.002 0.000 1.192 89 S CA 0.121 58.320 58.200 -0.002 0.000 0.994 89 S CB 0.845 64.043 63.200 -0.003 0.000 1.012 89 S HN -0.370 7.938 8.310 -0.002 0.000 0.550 90 G N 0.000 108.799 108.800 -0.002 0.000 5.446 90 G HA2 0.000 nan 3.960 nan 0.000 0.244 90 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 90 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 90 G HN 0.000 8.289 8.290 -0.002 0.000 0.925