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 2cqy_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGDKI ESKLLAKKAE VNTIPGFDGV VKDAEEAVRI AREIGYPVMI DATA SEQUENCE KASAGGGGKG MRIAWDDEET RDGFRLSSQE AASSFGDDRL LIEKFIDNPR DATA SEQUENCE HISGPSSG 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 S N 0.662 116.362 115.700 -0.000 0.000 2.595 2 S HA 0.896 5.366 4.470 -0.000 0.000 0.281 2 S C -1.052 173.548 174.600 -0.000 0.000 1.117 2 S CA -0.887 57.313 58.200 -0.000 0.000 0.873 2 S CB 2.984 66.183 63.200 -0.000 0.000 1.108 2 S HN 0.545 8.855 8.310 -0.000 0.000 0.477 3 S N 0.001 115.701 115.700 -0.000 0.000 2.558 3 S HA 0.643 5.113 4.470 -0.000 0.000 0.277 3 S C -1.754 172.846 174.600 -0.000 0.000 1.143 3 S CA 0.611 58.811 58.200 -0.000 0.000 0.865 3 S CB 1.576 64.776 63.200 -0.000 0.000 1.102 3 S HN 0.997 9.307 8.310 -0.000 0.000 0.454 4 G N 3.024 111.824 108.800 -0.000 0.000 3.067 4 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.686 4 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.686 4 G C -1.637 173.263 174.900 -0.000 0.000 1.119 4 G CA -0.717 44.383 45.100 -0.000 0.000 0.790 4 G HN 0.102 8.392 8.290 -0.000 0.000 0.605 5 S N 0.878 116.578 115.700 -0.000 0.000 2.588 5 S HA 0.378 4.848 4.470 -0.000 0.000 0.269 5 S C -1.672 172.928 174.600 -0.000 0.000 1.157 5 S CA -0.500 57.700 58.200 -0.000 0.000 0.824 5 S CB 2.309 65.509 63.200 -0.000 0.000 1.126 5 S HN -0.054 8.256 8.310 -0.000 0.000 0.464 6 S N -0.223 115.477 115.700 -0.000 0.000 2.552 6 S HA 0.580 5.050 4.470 -0.000 0.000 0.272 6 S C -2.098 172.502 174.600 -0.000 0.000 1.150 6 S CA -0.147 58.053 58.200 -0.000 0.000 0.849 6 S CB 1.803 65.003 63.200 -0.000 0.000 1.113 6 S HN 0.670 8.980 8.310 -0.000 0.000 0.458 7 G N 2.812 111.612 108.800 -0.000 0.000 2.160 7 G HA2 0.013 3.973 3.960 -0.000 0.000 0.288 7 G HA3 0.013 3.973 3.960 -0.000 0.000 0.288 7 G C -1.098 173.801 174.900 -0.000 0.000 1.335 7 G CA 0.170 45.270 45.100 -0.000 0.000 1.249 7 G HN -0.106 8.184 8.290 -0.000 0.000 0.614 8 D N 2.860 123.260 120.400 -0.000 0.000 2.087 8 D HA -0.242 4.398 4.640 -0.000 0.000 0.192 8 D C 0.990 177.290 176.300 -0.000 0.000 0.993 8 D CA 1.064 55.064 54.000 -0.000 0.000 0.828 8 D CB 0.487 41.287 40.800 -0.000 0.000 0.968 8 D HN 0.117 8.487 8.370 -0.000 0.000 0.448 9 K N -3.634 116.766 120.400 -0.000 0.000 3.096 9 K HA -0.325 3.995 4.320 -0.000 0.000 0.266 9 K C -1.933 174.667 176.600 -0.000 0.000 1.043 9 K CA 0.399 56.686 56.287 -0.000 0.000 0.758 9 K CB -1.348 31.152 32.500 0.000 0.000 1.260 9 K HN 0.124 8.374 8.250 -0.000 0.000 0.481 10 I N -0.257 120.313 120.570 -0.000 0.000 2.390 10 I HA 0.075 4.245 4.170 -0.000 0.000 0.283 10 I C -1.059 175.058 176.117 -0.000 0.000 1.016 10 I CA -0.050 61.250 61.300 -0.000 0.000 1.151 10 I CB -0.206 37.794 38.000 -0.000 0.000 1.293 10 I HN -0.270 7.932 8.210 -0.000 0.008 0.458 11 E N 9.044 129.244 120.200 -0.000 0.000 2.389 11 E HA 0.062 4.411 4.350 -0.000 0.000 0.281 11 E C -1.329 175.271 176.600 0.000 0.000 1.072 11 E CA -0.600 55.800 56.400 0.000 0.000 0.845 11 E CB 1.238 30.938 29.700 0.000 0.000 1.239 11 E HN 0.132 8.492 8.360 -0.000 0.000 0.434 12 S N -0.132 115.568 115.700 0.000 0.000 3.706 12 S HA -0.239 4.231 4.470 0.000 0.000 0.363 12 S C -0.512 174.088 174.600 0.000 0.000 0.999 12 S CA 0.507 58.708 58.200 0.000 0.000 1.143 12 S CB -0.246 62.954 63.200 0.001 0.000 0.902 12 S HN 0.220 8.530 8.310 0.000 0.000 0.476 13 K N -0.641 119.759 120.400 -0.000 0.000 2.349 13 K HA 0.021 4.341 4.320 -0.000 0.000 0.289 13 K C 0.040 176.639 176.600 -0.001 0.000 1.064 13 K CA 0.180 56.467 56.287 -0.000 0.000 0.947 13 K CB -0.501 31.998 32.500 -0.001 0.000 1.007 13 K HN -0.026 8.224 8.250 -0.000 0.000 0.478 14 L N -3.324 117.898 121.223 -0.000 0.000 4.089 14 L HA -0.361 3.978 4.340 -0.000 0.000 0.408 14 L C -1.560 175.310 176.870 -0.000 0.000 1.184 14 L CA 0.578 55.418 54.840 -0.000 0.000 0.947 14 L CB -2.058 40.001 42.059 -0.001 0.000 2.066 14 L HN 0.622 8.851 8.230 -0.000 0.000 0.851 15 L N 0.425 121.648 121.223 -0.000 0.000 2.409 15 L HA 0.294 4.634 4.340 -0.000 0.000 0.272 15 L C -1.533 175.337 176.870 0.001 0.000 0.980 15 L CA -0.010 54.830 54.840 0.000 0.000 0.826 15 L CB 2.935 44.994 42.059 -0.000 0.000 1.268 15 L HN -0.742 7.460 8.230 0.000 0.028 0.407 16 A N 3.428 126.248 122.820 0.001 0.000 2.353 16 A HA 0.329 4.650 4.320 0.002 0.000 0.299 16 A C -0.726 176.860 177.584 0.003 0.000 1.089 16 A CA -0.267 51.771 52.037 0.002 0.000 0.736 16 A CB 1.130 20.131 19.000 0.002 0.000 1.195 16 A HN 0.204 8.354 8.150 0.001 0.000 0.447 17 K N 1.919 122.322 120.400 0.004 0.000 2.328 17 K HA 0.242 4.565 4.320 0.006 0.000 0.246 17 K C 0.123 176.727 176.600 0.006 0.000 0.955 17 K CA -0.320 55.971 56.287 0.005 0.000 0.817 17 K CB 1.325 33.829 32.500 0.006 0.000 1.208 17 K HN 0.172 8.424 8.250 0.003 0.000 0.432 18 K N 1.218 121.623 120.400 0.007 0.000 2.166 18 K HA -0.012 4.312 4.320 0.007 0.000 0.201 18 K C -0.165 176.440 176.600 0.008 0.000 1.052 18 K CA 0.489 56.781 56.287 0.008 0.000 0.969 18 K CB 0.658 33.163 32.500 0.009 0.000 0.761 18 K HN 0.463 8.718 8.250 0.008 0.000 0.459 19 A N -0.393 122.433 122.820 0.010 0.000 2.449 19 A HA 0.264 4.589 4.320 0.009 0.000 0.302 19 A C -1.655 175.935 177.584 0.010 0.000 1.048 19 A CA -0.648 51.395 52.037 0.010 0.000 0.708 19 A CB 1.723 20.730 19.000 0.012 0.000 1.274 19 A HN -0.670 7.487 8.150 0.011 0.000 0.410 20 E N 3.332 123.537 120.200 0.008 0.000 2.918 20 E HA -0.249 4.105 4.350 0.006 0.000 0.232 20 E C 0.184 176.790 176.600 0.010 0.000 1.073 20 E CA 0.627 57.031 56.400 0.007 0.000 0.949 20 E CB -0.028 29.675 29.700 0.005 0.000 0.937 20 E HN 0.169 8.534 8.360 0.008 0.000 0.536 21 V N 0.820 120.741 119.914 0.011 0.000 3.063 21 V HA 0.230 4.361 4.120 0.019 0.000 0.379 21 V C -0.922 175.179 176.094 0.012 0.000 1.310 21 V CA -1.046 61.262 62.300 0.014 0.000 1.333 21 V CB -0.278 31.554 31.823 0.015 0.000 1.331 21 V HN -0.327 7.868 8.190 0.009 0.000 0.527 22 N N 2.225 120.930 118.700 0.008 0.000 2.719 22 N HA 0.207 4.950 4.740 0.006 0.000 0.243 22 N C -0.907 174.606 175.510 0.005 0.000 1.104 22 N CA 0.306 53.359 53.050 0.005 0.000 0.981 22 N CB -0.917 37.571 38.487 0.002 0.000 1.290 22 N HN -0.235 8.062 8.380 0.007 0.088 0.513 23 T N 1.436 115.996 114.554 0.010 0.000 2.769 23 T HA 0.209 4.560 4.350 0.002 0.000 0.306 23 T C -1.823 172.889 174.700 0.021 0.000 1.400 23 T CA -1.231 60.876 62.100 0.011 0.000 1.007 23 T CB 1.527 70.405 68.868 0.015 0.000 1.392 23 T HN -0.480 7.767 8.240 0.012 0.000 0.500 24 I N 3.616 124.203 120.570 0.028 0.000 2.385 24 I HA 0.344 4.534 4.170 0.034 0.000 0.294 24 I C -0.647 175.499 176.117 0.049 0.000 0.988 24 I CA -3.315 58.012 61.300 0.045 0.000 1.265 24 I CB 0.656 38.706 38.000 0.084 0.000 1.388 24 I HN 0.310 8.532 8.210 0.019 0.000 0.480 25 P HA -0.040 4.399 4.420 0.031 0.000 0.239 25 P C -0.963 176.360 177.300 0.039 0.000 1.184 25 P CA -0.231 62.878 63.100 0.014 0.000 0.760 25 P CB 0.705 32.378 31.700 -0.045 0.000 0.884 26 G N -1.702 107.133 108.800 0.059 0.000 2.093 26 G HA2 -0.099 3.912 3.960 0.085 0.000 0.298 26 G HA3 -0.099 3.883 3.960 0.038 0.000 0.298 26 G C -2.289 172.677 174.900 0.110 0.000 1.713 26 G CA -0.273 44.870 45.100 0.071 0.000 0.907 26 G HN -0.656 7.584 8.290 0.068 0.090 0.702 27 F N 4.350 124.287 119.950 -0.022 0.000 2.444 27 F HA 0.064 4.578 4.527 -0.020 0.000 0.360 27 F C -1.595 174.195 175.800 -0.018 0.000 1.106 27 F CA -1.974 56.013 58.000 -0.021 0.000 1.170 27 F CB 1.913 40.898 39.000 -0.026 0.000 1.113 27 F HN 0.103 8.546 8.300 0.238 0.000 0.521 28 D N 4.587 124.669 120.400 -0.529 0.000 2.402 28 D HA 0.052 4.508 4.640 -0.307 0.000 0.216 28 D C -0.229 175.680 176.300 -0.653 0.000 1.128 28 D CA -0.623 53.112 54.000 -0.443 0.000 0.833 28 D CB 0.789 41.445 40.800 -0.241 0.000 0.971 28 D HN -0.174 7.907 8.370 -0.482 0.000 0.503 29 G N -0.508 107.443 108.800 -1.415 0.000 2.679 29 G HA2 -0.057 3.582 3.960 -0.535 0.000 0.158 29 G HA3 -0.057 3.124 3.960 -1.297 0.000 0.158 29 G C -2.106 172.529 174.900 -0.442 0.000 1.702 29 G CA -0.082 44.426 45.100 -0.988 0.000 1.041 29 G HN -0.149 6.553 8.290 -2.530 0.071 0.507 30 V N -3.203 116.665 119.914 -0.077 0.000 3.000 30 V HA 0.291 4.599 4.120 0.060 -0.152 0.300 30 V C -1.220 175.014 176.094 0.233 0.000 1.251 30 V CA -1.452 60.896 62.300 0.081 0.000 0.972 30 V CB 3.897 35.732 31.823 0.019 0.000 1.065 30 V HN -0.286 7.956 8.190 0.086 0.000 0.431 31 V N 3.778 123.837 119.914 0.242 0.000 2.481 31 V HA 0.064 4.320 4.120 0.227 0.000 0.286 31 V C 0.794 177.047 176.094 0.265 0.000 1.042 31 V CA -1.687 60.777 62.300 0.274 0.000 0.928 31 V CB 0.641 32.697 31.823 0.388 0.000 0.986 31 V HN -0.012 8.302 8.190 0.206 0.000 0.462 32 K N 3.908 124.424 120.400 0.194 0.000 2.168 32 K HA 0.045 4.469 4.320 0.173 0.000 0.201 32 K C -0.635 176.109 176.600 0.240 0.000 1.049 32 K CA 0.674 57.065 56.287 0.173 0.000 0.974 32 K CB 0.435 32.990 32.500 0.093 0.000 0.792 32 K HN 0.261 8.736 8.250 0.135 -0.144 0.463 33 D N -3.311 117.136 120.400 0.078 0.000 2.570 33 D HA 0.174 4.946 4.640 0.219 0.000 0.244 33 D C -0.219 175.491 176.300 -0.985 0.000 1.178 33 D CA -0.870 53.044 54.000 -0.143 0.000 0.881 33 D CB 2.907 43.658 40.800 -0.082 0.000 1.453 33 D HN -0.730 7.641 8.370 0.001 0.000 0.447 34 A N 1.697 123.576 122.820 -1.569 0.000 1.884 34 A HA -0.351 2.420 4.320 -2.582 0.000 0.219 34 A C 1.488 178.693 177.584 -0.631 0.000 1.197 34 A CA 3.882 55.021 52.037 -1.496 0.000 0.637 34 A CB -0.365 18.278 19.000 -0.595 0.000 0.827 34 A HN 0.475 8.080 8.150 -0.908 0.000 0.450 35 E N -2.498 117.482 120.200 -0.368 0.000 2.086 35 E HA -0.401 3.855 4.350 -0.156 0.000 0.200 35 E C 2.429 178.919 176.600 -0.183 0.000 1.012 35 E CA 3.373 59.653 56.400 -0.200 0.000 0.812 35 E CB -0.560 29.062 29.700 -0.130 0.000 0.743 35 E HN 0.451 8.607 8.360 -0.340 0.000 0.453 36 E N -0.511 119.568 120.200 -0.202 0.000 2.110 36 E HA -0.270 4.015 4.350 -0.109 0.000 0.193 36 E C 1.862 178.380 176.600 -0.137 0.000 0.988 36 E CA 2.492 58.810 56.400 -0.137 0.000 0.804 36 E CB -0.335 29.315 29.700 -0.084 0.000 0.745 36 E HN -0.662 7.478 8.360 -0.239 0.076 0.458 37 A N -0.785 121.918 122.820 -0.196 0.000 1.972 37 A HA -0.214 4.104 4.320 -0.005 0.000 0.219 37 A C 2.319 179.867 177.584 -0.060 0.000 1.169 37 A CA 3.041 55.027 52.037 -0.084 0.000 0.635 37 A CB -0.817 18.148 19.000 -0.059 0.000 0.810 37 A HN -0.164 7.650 8.150 -0.363 0.118 0.446 38 V N -1.001 118.869 119.914 -0.073 0.000 2.323 38 V HA -0.495 3.678 4.120 0.088 0.000 0.244 38 V C 2.135 178.213 176.094 -0.026 0.000 1.041 38 V CA 4.180 66.484 62.300 0.007 0.000 1.025 38 V CB -0.279 31.549 31.823 0.009 0.000 0.656 38 V HN -0.366 7.620 8.190 -0.133 0.125 0.451 39 R N -0.453 120.004 120.500 -0.073 0.000 2.083 39 R HA -0.359 3.944 4.340 -0.061 0.000 0.237 39 R C 2.773 178.979 176.300 -0.157 0.000 1.137 39 R CA 3.658 59.702 56.100 -0.093 0.000 0.951 39 R CB -0.206 30.035 30.300 -0.098 0.000 0.851 39 R HN -0.774 7.446 8.270 -0.084 0.000 0.434 40 I N -1.355 119.084 120.570 -0.218 0.000 2.179 40 I HA -0.498 3.427 4.170 -0.408 0.000 0.242 40 I C 1.525 177.458 176.117 -0.306 0.000 1.088 40 I CA 3.452 64.537 61.300 -0.358 0.000 1.357 40 I CB -0.312 37.384 38.000 -0.507 0.000 1.051 40 I HN -0.285 7.814 8.210 -0.186 0.000 0.409 41 A N 0.133 122.799 122.820 -0.257 0.000 1.859 41 A HA -0.465 3.646 4.320 -0.347 0.000 0.217 41 A C 1.753 179.009 177.584 -0.547 0.000 1.198 41 A CA 3.369 55.165 52.037 -0.403 0.000 0.629 41 A CB -0.823 17.931 19.000 -0.410 0.000 0.830 41 A HN -0.302 7.735 8.150 -0.187 0.000 0.446 42 R N -2.196 118.075 120.500 -0.382 0.000 2.119 42 R HA -0.462 3.734 4.340 -0.240 0.000 0.246 42 R C 3.002 179.194 176.300 -0.181 0.000 1.146 42 R CA 3.479 59.456 56.100 -0.206 0.000 0.962 42 R CB -0.307 29.990 30.300 -0.004 0.000 0.863 42 R HN -0.196 7.938 8.270 -0.226 0.000 0.442 43 E N -2.840 117.253 120.200 -0.177 0.000 2.077 43 E HA -0.254 4.038 4.350 -0.097 0.000 0.193 43 E C 1.760 178.280 176.600 -0.133 0.000 0.989 43 E CA 2.219 58.535 56.400 -0.139 0.000 0.800 43 E CB -0.182 29.421 29.700 -0.162 0.000 0.746 43 E HN -0.798 7.363 8.360 -0.194 0.082 0.452 44 I N -4.201 116.261 120.570 -0.181 0.000 2.439 44 I HA -0.256 3.871 4.170 -0.072 0.000 0.251 44 I C -0.491 175.541 176.117 -0.142 0.000 1.139 44 I CA 2.043 63.262 61.300 -0.134 0.000 1.438 44 I CB 1.120 39.040 38.000 -0.134 0.000 1.085 44 I HN -0.538 7.421 8.210 -0.239 0.108 0.427 45 G N -3.287 105.376 108.800 -0.229 0.000 3.439 45 G HA2 -0.344 3.546 3.960 -0.117 0.000 0.686 45 G HA3 -0.344 3.562 3.960 -0.090 0.000 0.686 45 G C -1.487 173.298 174.900 -0.192 0.000 1.075 45 G CA -0.806 44.197 45.100 -0.162 0.000 0.926 45 G HN -0.345 7.659 8.290 -0.326 0.091 0.485 46 Y N 4.035 124.296 120.300 -0.065 0.000 2.550 46 Y HA -0.132 4.391 4.550 -0.179 -0.081 0.343 46 Y C -0.627 175.172 175.900 -0.168 0.000 1.245 46 Y CA -0.928 57.096 58.100 -0.128 0.000 1.462 46 Y CB -0.107 38.318 38.460 -0.059 0.000 1.340 46 Y HN 0.026 8.303 8.280 -0.005 0.000 0.604 47 P HA 0.037 4.273 4.420 -0.306 0.000 0.272 47 P C -1.492 175.625 177.300 -0.305 0.000 1.240 47 P CA -0.501 62.253 63.100 -0.577 0.000 0.791 47 P CB 0.713 31.318 31.700 -1.825 0.000 0.978 48 V N -5.719 114.050 119.914 -0.241 0.000 2.525 48 V HA 0.514 4.676 4.120 -0.097 -0.101 0.299 48 V C -1.532 174.525 176.094 -0.061 0.000 1.034 48 V CA -1.674 60.543 62.300 -0.138 0.000 0.863 48 V CB 3.250 34.940 31.823 -0.221 0.000 0.999 48 V HN 0.594 8.646 8.190 -0.230 0.000 0.423 49 M N 6.431 126.055 119.600 0.039 0.000 2.235 49 M HA 0.201 4.714 4.480 0.056 0.000 0.351 49 M C -1.888 174.459 176.300 0.079 0.000 1.178 49 M CA 0.247 55.603 55.300 0.092 0.000 1.143 49 M CB 2.006 34.724 32.600 0.197 0.000 1.530 49 M HN 0.392 8.725 8.290 0.073 0.000 0.461 50 I N 6.754 127.373 120.570 0.082 0.000 2.410 50 I HA 0.628 5.071 4.170 0.091 -0.217 0.286 50 I C -1.577 174.579 176.117 0.066 0.000 1.009 50 I CA -1.098 60.253 61.300 0.086 0.000 1.111 50 I CB 1.449 39.514 38.000 0.109 0.000 1.262 50 I HN 0.084 8.342 8.210 0.081 0.000 0.443 51 K N 5.663 126.094 120.400 0.050 0.000 2.352 51 K HA 0.406 4.748 4.320 0.037 0.000 0.240 51 K C -1.913 174.688 176.600 0.002 0.000 1.017 51 K CA -2.328 53.977 56.287 0.030 0.000 0.851 51 K CB 3.146 35.662 32.500 0.026 0.000 1.261 51 K HN -0.214 7.965 8.250 0.055 0.104 0.451 52 A N -0.010 122.806 122.820 -0.007 0.000 2.302 52 A HA 0.257 4.631 4.320 -0.052 -0.084 0.295 52 A C 0.847 178.365 177.584 -0.109 0.000 1.235 52 A CA -0.874 51.139 52.037 -0.040 0.000 0.876 52 A CB -0.273 18.736 19.000 0.015 0.000 1.133 52 A HN 0.284 8.442 8.150 0.015 0.000 0.533 53 S N 7.574 123.201 115.700 -0.121 0.000 2.372 53 S HA -0.427 3.960 4.470 -0.137 0.000 0.227 53 S C 1.480 175.898 174.600 -0.304 0.000 1.044 53 S CA 3.650 61.752 58.200 -0.163 0.000 1.050 53 S CB 0.269 63.394 63.200 -0.125 0.000 0.901 53 S HN 0.368 8.453 8.310 -0.089 0.172 0.447 54 A N -2.285 120.279 122.820 -0.428 0.000 1.948 54 A HA -0.200 3.716 4.320 -0.674 0.000 0.220 54 A C 0.397 177.023 177.584 -1.596 0.000 1.177 54 A CA 1.854 53.334 52.037 -0.929 0.000 0.636 54 A CB 0.037 18.508 19.000 -0.882 0.000 0.815 54 A HN -0.413 7.562 8.150 -0.291 0.000 0.449 55 G N -4.585 103.662 108.800 -0.921 0.000 2.508 55 G HA2 0.072 3.835 3.960 -0.327 0.000 0.167 55 G HA3 0.072 4.154 3.960 0.204 0.000 0.167 55 G C -0.809 174.057 174.900 -0.057 0.000 1.534 55 G CA -0.048 44.857 45.100 -0.325 0.000 0.707 55 G HN -0.257 7.586 8.290 -0.518 0.136 0.717 56 G N 0.282 109.106 108.800 0.039 0.000 2.846 56 G HA2 -0.172 3.892 3.960 0.025 0.000 0.225 56 G HA3 -0.172 3.790 3.960 0.003 0.000 0.225 56 G C -1.229 173.709 174.900 0.064 0.000 1.285 56 G CA -0.488 44.631 45.100 0.031 0.000 1.055 56 G HN -0.259 8.101 8.290 0.117 0.000 0.579 57 G N 1.212 110.041 108.800 0.048 0.000 3.429 57 G HA2 -0.220 3.765 3.960 0.042 0.000 0.605 57 G HA3 -0.220 3.776 3.960 0.061 0.000 0.605 57 G C 0.737 175.669 174.900 0.053 0.000 0.973 57 G CA -0.962 44.169 45.100 0.052 0.000 0.774 57 G HN -0.010 8.299 8.290 0.032 0.000 0.422 58 G N 0.833 109.664 108.800 0.050 0.000 2.505 58 G HA2 -0.344 3.661 3.960 0.076 0.000 0.220 58 G HA3 -0.344 3.654 3.960 0.063 0.000 0.220 58 G C 0.125 175.066 174.900 0.069 0.000 1.145 58 G CA 0.746 45.885 45.100 0.065 0.000 0.761 58 G HN 0.171 8.485 8.290 0.041 0.000 0.571 59 K N 1.992 122.426 120.400 0.057 0.000 2.228 59 K HA -0.142 4.213 4.320 0.058 0.000 0.284 59 K C -0.147 176.482 176.600 0.050 0.000 1.088 59 K CA 0.321 56.639 56.287 0.052 0.000 0.941 59 K CB -1.420 31.105 32.500 0.042 0.000 1.158 59 K HN -0.221 8.047 8.250 0.050 0.012 0.438 60 G N 3.117 111.949 108.800 0.052 0.000 2.905 60 G HA2 -0.216 3.768 3.960 0.040 0.000 0.196 60 G HA3 -0.216 3.771 3.960 0.045 0.000 0.196 60 G C -0.560 174.370 174.900 0.050 0.000 1.044 60 G CA -0.301 44.827 45.100 0.046 0.000 0.778 60 G HN -0.103 8.221 8.290 0.058 0.000 0.474 61 M N 0.466 120.101 119.600 0.058 0.000 1.878 61 M HA 0.121 4.631 4.480 0.049 0.000 0.236 61 M C -1.221 175.117 176.300 0.065 0.000 1.315 61 M CA 0.334 55.669 55.300 0.058 0.000 0.986 61 M CB 0.858 33.495 32.600 0.062 0.000 1.324 61 M HN -0.787 7.540 8.290 0.062 0.000 0.474 62 R N -2.140 118.400 120.500 0.066 0.000 2.837 62 R HA 0.319 4.705 4.340 0.076 0.000 0.271 62 R C -1.934 174.413 176.300 0.077 0.000 0.993 62 R CA -1.097 55.047 56.100 0.073 0.000 0.931 62 R CB 4.342 34.684 30.300 0.069 0.000 1.206 62 R HN -0.165 8.142 8.270 0.062 0.000 0.474 63 I N 0.030 120.644 120.570 0.073 0.000 2.646 63 I HA 0.276 4.461 4.170 0.026 0.000 0.299 63 I C -1.208 174.953 176.117 0.074 0.000 1.036 63 I CA -1.090 60.224 61.300 0.023 0.000 1.074 63 I CB 2.728 40.662 38.000 -0.110 0.000 1.258 63 I HN 0.141 8.402 8.210 0.086 0.000 0.430 64 A N 3.005 125.848 122.820 0.038 0.000 2.356 64 A HA 0.564 5.213 4.320 0.229 -0.192 0.323 64 A C -1.856 175.775 177.584 0.079 0.000 1.119 64 A CA -1.867 50.260 52.037 0.149 0.000 0.790 64 A CB 3.325 22.439 19.000 0.190 0.000 1.273 64 A HN 0.462 8.601 8.150 -0.018 0.000 0.452 65 W N -1.851 119.436 121.300 -0.021 0.000 2.773 65 W HA 0.240 4.966 4.660 0.110 0.000 0.297 65 W C -1.753 174.409 176.519 -0.596 0.000 1.050 65 W CA -0.214 57.071 57.345 -0.101 0.000 1.467 65 W CB 2.036 31.426 29.460 -0.116 0.000 0.977 65 W HN 0.362 8.840 8.180 0.317 -0.108 0.573 66 D N -2.963 117.192 120.400 -0.410 0.000 2.661 66 D HA 0.200 4.035 4.640 -1.342 0.000 0.228 66 D C -0.191 175.903 176.300 -0.344 0.000 1.210 66 D CA -0.772 52.830 54.000 -0.664 0.000 0.826 66 D CB 2.757 43.386 40.800 -0.285 0.000 1.542 66 D HN -0.813 7.500 8.370 -0.096 0.000 0.447 67 D N 1.487 121.738 120.400 -0.250 0.000 2.191 67 D HA -0.455 4.249 4.640 0.108 0.000 0.190 67 D C 1.356 177.652 176.300 -0.007 0.000 1.007 67 D CA 3.917 57.910 54.000 -0.013 0.000 0.865 67 D CB -0.294 40.504 40.800 -0.003 0.000 0.929 67 D HN 0.413 8.573 8.370 -0.350 0.000 0.447 68 E N -0.546 119.632 120.200 -0.036 0.000 2.038 68 E HA -0.411 3.938 4.350 -0.003 0.000 0.195 68 E C 2.702 179.314 176.600 0.020 0.000 1.000 68 E CA 3.053 59.447 56.400 -0.010 0.000 0.803 68 E CB -0.584 29.102 29.700 -0.023 0.000 0.750 68 E HN 0.352 8.661 8.360 -0.072 0.008 0.448 69 E N -0.553 119.660 120.200 0.023 0.000 2.072 69 E HA -0.244 4.145 4.350 0.065 0.000 0.191 69 E C 2.566 179.232 176.600 0.109 0.000 0.985 69 E CA 2.765 59.207 56.400 0.071 0.000 0.801 69 E CB -0.203 29.560 29.700 0.104 0.000 0.750 69 E HN -0.095 8.177 8.360 -0.014 0.079 0.452 70 T N 1.731 116.361 114.554 0.127 0.000 2.737 70 T HA -0.438 4.027 4.350 0.192 0.000 0.269 70 T C 1.960 176.756 174.700 0.160 0.000 1.040 70 T CA 5.092 67.294 62.100 0.170 0.000 1.142 70 T CB -0.267 68.721 68.868 0.199 0.000 0.861 70 T HN 0.242 8.541 8.240 0.099 0.000 0.456 71 R N 0.807 121.369 120.500 0.103 0.000 2.052 71 R HA -0.259 4.134 4.340 0.087 0.000 0.226 71 R C 2.015 178.411 176.300 0.160 0.000 1.145 71 R CA 3.708 59.868 56.100 0.100 0.000 0.952 71 R CB -0.104 30.216 30.300 0.035 0.000 0.847 71 R HN -0.535 7.767 8.270 0.076 0.014 0.431 72 D N -0.594 119.872 120.400 0.110 0.000 2.133 72 D HA -0.285 4.410 4.640 0.093 0.000 0.195 72 D C 2.771 179.141 176.300 0.116 0.000 0.997 72 D CA 3.892 57.950 54.000 0.098 0.000 0.840 72 D CB -0.461 40.379 40.800 0.067 0.000 0.947 72 D HN -0.268 8.152 8.370 0.084 0.000 0.452 73 G N -2.579 106.302 108.800 0.135 0.000 2.430 73 G HA2 -0.166 3.849 3.960 0.091 0.000 0.216 73 G HA3 -0.166 3.870 3.960 0.126 0.000 0.216 73 G C 0.481 175.468 174.900 0.145 0.000 1.146 73 G CA 1.430 46.605 45.100 0.124 0.000 0.793 73 G HN 0.389 8.751 8.290 0.138 0.011 0.537 74 F N 3.739 123.718 119.950 0.049 0.000 2.146 74 F HA -0.384 4.172 4.527 0.048 0.000 0.298 74 F C 1.334 177.158 175.800 0.040 0.000 1.096 74 F CA 2.617 60.644 58.000 0.046 0.000 1.275 74 F CB 0.155 39.183 39.000 0.046 0.000 1.008 74 F HN -0.465 7.935 8.300 0.327 0.096 0.480 75 R N -1.690 118.991 120.500 0.301 0.000 2.091 75 R HA -0.409 4.068 4.340 0.227 0.000 0.238 75 R C 2.625 178.930 176.300 0.008 0.000 1.136 75 R CA 3.741 59.944 56.100 0.171 0.000 0.959 75 R CB -0.230 30.172 30.300 0.169 0.000 0.856 75 R HN 0.392 8.880 8.270 0.364 0.000 0.437 76 L N -0.822 120.409 121.223 0.013 0.000 2.034 76 L HA -0.002 4.557 4.340 -0.005 -0.222 0.203 76 L C 2.191 179.030 176.870 -0.051 0.000 1.074 76 L CA 2.350 57.186 54.840 -0.008 0.000 0.748 76 L CB 0.102 42.172 42.059 0.019 0.000 0.905 76 L HN -0.765 7.491 8.230 0.054 0.006 0.439 77 S N 0.043 115.705 115.700 -0.062 0.000 2.380 77 S HA -0.511 3.938 4.470 -0.035 0.000 0.229 77 S C 2.122 176.627 174.600 -0.157 0.000 1.043 77 S CA 3.910 62.060 58.200 -0.083 0.000 1.038 77 S CB -0.345 62.815 63.200 -0.067 0.000 0.872 77 S HN 0.430 8.619 8.310 -0.028 0.105 0.456 78 S N 0.620 116.125 115.700 -0.325 0.000 2.368 78 S HA -0.236 4.042 4.470 -0.319 0.000 0.224 78 S C 1.909 176.408 174.600 -0.169 0.000 1.029 78 S CA 2.931 60.909 58.200 -0.371 0.000 0.988 78 S CB -0.151 62.609 63.200 -0.732 0.000 0.838 78 S HN 0.054 8.007 8.310 -0.402 0.116 0.462 79 Q N 0.379 120.107 119.800 -0.120 0.000 2.170 79 Q HA -0.343 3.973 4.340 -0.040 0.000 0.203 79 Q C 2.373 178.358 176.000 -0.026 0.000 0.976 79 Q CA 3.100 58.873 55.803 -0.050 0.000 0.858 79 Q CB -0.059 28.664 28.738 -0.025 0.000 0.907 79 Q HN -0.651 7.463 8.270 -0.140 0.072 0.433 80 E N -1.323 118.862 120.200 -0.025 0.000 2.017 80 E HA -0.270 4.080 4.350 0.001 0.000 0.193 80 E C 2.131 178.750 176.600 0.032 0.000 0.997 80 E CA 2.606 59.008 56.400 0.002 0.000 0.804 80 E CB -0.149 29.557 29.700 0.009 0.000 0.757 80 E HN -0.026 8.204 8.360 -0.045 0.104 0.448 81 A N -1.301 121.545 122.820 0.044 0.000 1.978 81 A HA -0.252 4.216 4.320 0.247 0.000 0.220 81 A C 1.934 179.582 177.584 0.106 0.000 1.170 81 A CA 2.900 55.011 52.037 0.124 0.000 0.636 81 A CB -0.895 18.140 19.000 0.058 0.000 0.810 81 A HN -0.374 7.778 8.150 0.003 0.000 0.448 82 A N -4.656 118.187 122.820 0.037 0.000 2.121 82 A HA -0.205 4.238 4.320 0.041 -0.098 0.218 82 A C 1.406 179.009 177.584 0.031 0.000 1.154 82 A CA 2.257 54.313 52.037 0.030 0.000 0.679 82 A CB -0.630 18.373 19.000 0.006 0.000 0.795 82 A HN -0.159 7.873 8.150 0.007 0.122 0.458 83 S N -3.543 112.172 115.700 0.024 0.000 2.564 83 S HA -0.048 4.423 4.470 0.001 0.000 0.231 83 S C 1.590 176.173 174.600 -0.027 0.000 1.067 83 S CA 0.927 59.127 58.200 0.000 0.000 0.908 83 S CB 0.707 63.902 63.200 -0.009 0.000 0.809 83 S HN -0.056 8.076 8.310 0.030 0.196 0.491 84 S N 2.272 117.959 115.700 -0.022 0.000 2.335 84 S HA -0.211 4.140 4.470 -0.199 0.000 0.216 84 S C 1.261 175.677 174.600 -0.306 0.000 1.032 84 S CA 3.506 61.606 58.200 -0.167 0.000 1.000 84 S CB 0.599 63.732 63.200 -0.112 0.000 0.928 84 S HN 0.176 8.321 8.310 0.030 0.183 0.434 85 F N -2.055 117.886 119.950 -0.015 0.000 2.622 85 F HA 0.114 4.635 4.527 -0.011 0.000 0.288 85 F C 1.015 176.808 175.800 -0.012 0.000 1.120 85 F CA 0.563 58.556 58.000 -0.013 0.000 1.423 85 F CB 1.195 40.187 39.000 -0.014 0.000 1.127 85 F HN -0.521 7.978 8.300 0.333 0.000 0.588 86 G N -1.043 107.852 108.800 0.159 0.000 2.612 86 G HA2 -0.298 3.821 3.960 0.053 0.000 0.200 86 G HA3 -0.298 3.710 3.960 0.080 0.000 0.200 86 G C -0.673 174.269 174.900 0.071 0.000 1.053 86 G CA -0.042 45.109 45.100 0.085 0.000 0.707 86 G HN -0.128 8.265 8.290 0.172 0.000 0.497 87 D N 0.202 120.652 120.400 0.082 0.000 2.387 87 D HA 0.219 4.878 4.640 0.031 0.000 0.251 87 D C -1.097 175.218 176.300 0.024 0.000 1.141 87 D CA -1.018 53.005 54.000 0.039 0.000 0.987 87 D CB 1.827 42.637 40.800 0.017 0.000 1.116 87 D HN -0.342 8.044 8.370 0.125 0.059 0.491 88 D N -4.221 116.178 120.400 -0.002 0.000 2.424 88 D HA -0.046 4.696 4.640 -0.044 -0.128 0.220 88 D C -0.407 175.856 176.300 -0.061 0.000 1.150 88 D CA -0.314 53.662 54.000 -0.039 0.000 0.831 88 D CB -0.030 40.745 40.800 -0.041 0.000 0.981 88 D HN 0.090 8.462 8.370 0.005 0.000 0.500 89 R N -0.555 119.920 120.500 -0.041 0.000 2.480 89 R HA -0.167 4.168 4.340 -0.008 0.000 0.303 89 R C -0.776 175.486 176.300 -0.062 0.000 0.985 89 R CA 1.125 57.200 56.100 -0.041 0.000 1.051 89 R CB -0.671 29.593 30.300 -0.060 0.000 0.935 89 R HN -0.092 8.079 8.270 -0.031 0.081 0.410 90 L N 2.409 123.613 121.223 -0.030 0.000 2.299 90 L HA 0.633 5.020 4.340 -0.058 -0.081 0.268 90 L C -1.084 175.803 176.870 0.028 0.000 1.012 90 L CA -1.296 53.529 54.840 -0.025 0.000 0.816 90 L CB 2.970 45.001 42.059 -0.047 0.000 1.355 90 L HN -0.023 8.218 8.230 0.018 0.000 0.457 91 L N -4.229 117.022 121.223 0.046 0.000 2.415 91 L HA 0.412 4.793 4.340 0.067 0.000 0.256 91 L C -1.883 175.056 176.870 0.114 0.000 1.010 91 L CA -0.830 54.045 54.840 0.058 0.000 0.826 91 L CB 4.976 47.032 42.059 -0.005 0.000 1.405 91 L HN 0.527 8.782 8.230 0.041 0.000 0.410 92 I N -0.613 120.051 120.570 0.156 0.000 2.534 92 I HA 0.616 5.084 4.170 0.116 -0.229 0.286 92 I C -1.859 174.344 176.117 0.144 0.000 1.094 92 I CA -1.098 60.300 61.300 0.162 0.000 1.055 92 I CB 2.382 40.500 38.000 0.197 0.000 1.225 92 I HN 0.374 8.675 8.210 0.151 0.000 0.435 93 E N 3.733 123.984 120.200 0.085 0.000 2.336 93 E HA 0.477 4.877 4.350 0.082 0.000 0.267 93 E C -1.617 175.011 176.600 0.047 0.000 0.906 93 E CA -2.959 53.480 56.400 0.065 0.000 0.781 93 E CB 4.792 34.518 29.700 0.043 0.000 1.261 93 E HN 0.342 8.748 8.360 0.077 0.000 0.436 94 K N 2.296 122.718 120.400 0.037 0.000 2.379 94 K HA -0.027 4.288 4.320 -0.008 0.000 0.284 94 K C -0.615 176.007 176.600 0.037 0.000 1.044 94 K CA 0.322 56.621 56.287 0.021 0.000 0.974 94 K CB 0.184 32.704 32.500 0.033 0.000 0.962 94 K HN 0.342 8.619 8.250 0.045 0.000 0.474 95 F N 8.569 128.441 119.950 -0.130 0.000 2.388 95 F HA 0.190 4.667 4.527 -0.083 0.000 0.358 95 F C -1.602 174.111 175.800 -0.145 0.000 1.122 95 F CA -0.514 57.403 58.000 -0.139 0.000 1.056 95 F CB 1.595 40.466 39.000 -0.215 0.000 1.155 95 F HN -0.470 7.879 8.300 0.082 0.000 0.461 96 I N 8.076 128.477 120.570 -0.282 0.000 2.448 96 I HA 0.095 4.295 4.170 0.050 0.000 0.281 96 I C -1.029 174.967 176.117 -0.202 0.000 1.027 96 I CA -1.000 60.228 61.300 -0.120 0.000 1.111 96 I CB 1.944 39.878 38.000 -0.110 0.000 1.236 96 I HN 0.171 8.044 8.210 -0.562 0.000 0.452 97 D N 7.108 127.546 120.400 0.062 0.000 2.106 97 D HA -0.268 4.391 4.640 0.032 0.000 0.191 97 D C -0.400 175.912 176.300 0.020 0.000 0.997 97 D CA 2.263 56.328 54.000 0.110 0.000 0.834 97 D CB 0.360 41.336 40.800 0.294 0.000 0.956 97 D HN 0.490 9.014 8.370 0.257 0.000 0.448 98 N N -2.833 115.886 118.700 0.032 0.000 2.525 98 N HA 0.093 4.846 4.740 0.022 0.000 0.271 98 N C -1.262 174.243 175.510 -0.009 0.000 1.194 98 N CA -2.460 50.600 53.050 0.017 0.000 0.964 98 N CB 0.060 38.564 38.487 0.029 0.000 1.126 98 N HN -0.251 8.163 8.380 0.057 0.000 0.452 99 P HA -0.129 4.280 4.420 -0.018 0.000 0.239 99 P C -1.026 176.284 177.300 0.018 0.000 1.184 99 P CA 0.639 63.737 63.100 -0.003 0.000 0.760 99 P CB 0.398 32.098 31.700 -0.001 0.000 0.884 100 R N 0.030 120.543 120.500 0.023 0.000 2.428 100 R HA 0.102 4.475 4.340 0.054 0.000 0.294 100 R C -0.949 175.385 176.300 0.057 0.000 1.000 100 R CA -0.847 55.279 56.100 0.043 0.000 0.960 100 R CB 1.543 31.862 30.300 0.032 0.000 1.076 100 R HN -0.596 7.588 8.270 0.015 0.094 0.475 101 H N 4.002 123.068 119.070 -0.006 0.000 2.787 101 H HA 0.116 4.668 4.556 -0.006 0.000 0.275 101 H C -0.138 175.191 175.328 0.003 0.000 1.183 101 H CA 0.431 56.476 56.048 -0.005 0.000 1.290 101 H CB 0.072 29.828 29.762 -0.010 0.000 1.438 101 H HN 0.262 8.639 8.280 0.162 0.000 0.487 102 I N 7.122 127.622 120.570 -0.117 0.000 3.555 102 I HA 0.090 4.270 4.170 0.016 0.000 0.343 102 I C -1.344 174.723 176.117 -0.082 0.000 1.426 102 I CA -2.082 59.189 61.300 -0.049 0.000 1.157 102 I CB 0.166 38.149 38.000 -0.029 0.000 1.526 102 I HN 0.066 8.154 8.210 -0.203 0.000 0.461 103 S N 1.255 116.899 115.700 -0.093 0.000 3.074 103 S HA -0.191 4.192 4.470 -0.144 0.000 0.359 103 S C 0.265 174.866 174.600 0.003 0.000 1.207 103 S CA 1.087 59.264 58.200 -0.039 0.000 1.061 103 S CB 0.070 63.373 63.200 0.171 0.000 0.769 103 S HN -0.222 7.992 8.310 -0.019 0.085 0.512 104 G N 4.668 113.461 108.800 -0.012 0.000 2.356 104 G HA2 -0.059 3.907 3.960 0.011 0.000 0.266 104 G HA3 -0.059 3.906 3.960 0.010 0.000 0.266 104 G C -3.016 171.887 174.900 0.006 0.000 1.312 104 G CA -0.682 44.420 45.100 0.005 0.000 0.922 104 G HN -0.131 8.138 8.290 -0.034 0.000 0.480 105 P HA 0.293 4.728 4.420 0.026 0.000 0.273 105 P C -1.508 175.807 177.300 0.026 0.000 1.250 105 P CA -0.314 62.799 63.100 0.022 0.000 0.793 105 P CB 0.867 32.579 31.700 0.020 0.000 1.011 106 S N -1.799 113.923 115.700 0.037 0.000 2.565 106 S HA 0.109 4.602 4.470 0.038 0.000 0.269 106 S C -1.083 173.546 174.600 0.048 0.000 1.153 106 S CA -0.476 57.751 58.200 0.045 0.000 0.835 106 S CB 1.423 64.659 63.200 0.061 0.000 1.122 106 S HN -0.219 8.115 8.310 0.039 0.000 0.462 107 S N 1.581 117.309 115.700 0.048 0.000 2.576 107 S HA 0.126 4.616 4.470 0.032 0.000 0.272 107 S C 0.583 175.211 174.600 0.047 0.000 1.352 107 S CA 0.249 58.473 58.200 0.040 0.000 1.021 107 S CB 0.412 63.633 63.200 0.034 0.000 0.887 107 S HN -0.028 8.311 8.310 0.049 0.000 0.542 108 G N 0.000 108.819 108.800 0.032 0.000 5.446 108 G HA2 0.000 nan 3.960 nan 0.000 0.244 108 G HA3 0.000 3.979 3.960 0.032 0.000 0.244 108 G CA 0.000 45.116 45.100 0.027 0.000 0.502 108 G HN 0.000 8.304 8.290 0.024 0.000 0.925