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 3of6_1_D DATA FIRST_RESID 7 DATA SEQUENCE GTPFPSLAPP IMLLVDGKQQ MVVVcLVLDV APPGLDSPIW FSAGNGSALD DATA SEQUENCE AFTYGPSPAT DGTWTNLAHL SLPSEELASW EPLVcHTGPX XXXHSRSTQP DATA SEQUENCE MHLS 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 7 G C 0.000 174.905 174.900 0.009 0.000 0.946 7 G CA 0.000 45.106 45.100 0.010 0.000 0.502 8 T N -0.338 114.228 114.554 0.021 0.000 3.038 8 T HA 0.620 4.970 4.350 0.000 0.000 0.344 8 T C -3.057 171.680 174.700 0.062 0.000 1.054 8 T CA -1.905 60.210 62.100 0.025 0.000 1.092 8 T CB 2.552 71.429 68.868 0.014 0.000 1.031 8 T HN -0.071 nan 8.240 nan 0.000 0.482 9 P HA 0.271 nan 4.420 nan 0.000 0.265 9 P C -1.026 176.367 177.300 0.154 0.000 1.187 9 P CA -0.131 63.016 63.100 0.079 0.000 0.766 9 P CB 0.110 31.826 31.700 0.026 0.000 0.820 10 F N 4.666 124.601 119.950 -0.025 0.000 2.941 10 F HA 0.435 4.962 4.527 0.000 0.000 0.359 10 F C -2.959 172.818 175.800 -0.037 0.000 1.231 10 F CA -2.733 55.249 58.000 -0.031 0.000 1.089 10 F CB 1.366 40.355 39.000 -0.019 0.000 1.407 10 F HN 0.158 nan 8.300 nan 0.000 0.538 11 P HA 0.503 nan 4.420 nan 0.000 0.276 11 P C -1.333 175.504 177.300 -0.773 0.000 1.261 11 P CA -0.402 62.386 63.100 -0.520 0.000 0.800 11 P CB 1.390 32.853 31.700 -0.395 0.000 1.066 12 S N -0.865 114.571 115.700 -0.440 0.000 2.590 12 S HA 0.342 4.812 4.470 0.000 0.000 0.286 12 S C -1.138 173.374 174.600 -0.146 0.000 1.147 12 S CA -0.856 57.147 58.200 -0.330 0.000 0.963 12 S CB -0.389 62.639 63.200 -0.287 0.000 1.124 12 S HN 0.177 nan 8.310 nan 0.000 0.458 13 L N 3.247 124.409 121.223 -0.103 0.000 2.315 13 L HA 0.621 4.962 4.340 0.000 0.000 0.283 13 L C 0.936 177.801 176.870 -0.008 0.000 1.089 13 L CA -0.271 54.553 54.840 -0.026 0.000 0.833 13 L CB 0.803 42.853 42.059 -0.015 0.000 1.170 13 L HN 0.978 nan 8.230 nan 0.000 0.442 14 A N 6.308 129.135 122.820 0.011 0.000 2.304 14 A HA 0.583 4.903 4.320 0.000 0.000 0.271 14 A C -2.261 175.332 177.584 0.014 0.000 1.091 14 A CA -1.403 50.642 52.037 0.013 0.000 0.812 14 A CB -0.115 18.896 19.000 0.019 0.000 1.056 14 A HN 0.470 nan 8.150 nan 0.000 0.489 15 P HA 0.172 nan 4.420 nan 0.000 0.261 15 P C -2.229 175.077 177.300 0.009 0.000 1.183 15 P CA -0.219 62.887 63.100 0.010 0.000 0.761 15 P CB -0.337 31.368 31.700 0.009 0.000 0.785 16 P HA 0.156 nan 4.420 nan 0.000 0.270 16 P C -0.425 176.877 177.300 0.004 0.000 1.227 16 P CA 0.263 63.367 63.100 0.007 0.000 0.788 16 P CB 0.390 32.095 31.700 0.009 0.000 0.926 17 I N 0.618 121.189 120.570 0.001 0.000 2.769 17 I HA 0.379 4.549 4.170 0.000 0.000 0.298 17 I C -1.128 174.988 176.117 -0.003 0.000 1.128 17 I CA -0.815 60.483 61.300 -0.003 0.000 1.031 17 I CB 1.759 39.754 38.000 -0.009 0.000 1.235 17 I HN 0.123 nan 8.210 nan 0.000 0.423 18 M N 7.345 126.943 119.600 -0.004 0.000 2.167 18 M HA 0.523 5.003 4.480 0.000 0.000 0.333 18 M C -0.995 175.301 176.300 -0.007 0.000 1.030 18 M CA -0.265 55.033 55.300 -0.002 0.000 0.963 18 M CB 0.980 33.581 32.600 0.001 0.000 1.589 18 M HN 0.394 nan 8.290 nan 0.000 0.431 19 L N 2.376 123.594 121.223 -0.008 0.000 2.230 19 L HA 0.729 5.069 4.340 0.000 0.000 0.255 19 L C -1.163 175.702 176.870 -0.008 0.000 1.039 19 L CA -1.225 53.608 54.840 -0.012 0.000 0.846 19 L CB 2.218 44.265 42.059 -0.021 0.000 1.419 19 L HN 0.449 nan 8.230 nan 0.000 0.435 20 L N -0.531 120.686 121.223 -0.010 0.000 2.362 20 L HA 0.588 4.928 4.340 0.000 0.000 0.271 20 L C -0.267 176.597 176.870 -0.009 0.000 1.002 20 L CA 0.000 54.836 54.840 -0.007 0.000 0.818 20 L CB 1.936 43.991 42.059 -0.006 0.000 1.298 20 L HN 0.384 nan 8.230 nan 0.000 0.420 21 V N 0.981 120.892 119.914 -0.006 0.000 3.240 21 V HA 0.364 4.484 4.120 0.000 0.000 0.218 21 V C -0.465 175.626 176.094 -0.005 0.000 1.190 21 V CA 0.175 62.471 62.300 -0.007 0.000 1.280 21 V CB 0.226 32.046 31.823 -0.004 0.000 1.244 21 V HN 0.735 nan 8.190 nan 0.000 0.512 22 D N -0.000 120.399 120.400 -0.001 0.000 2.739 22 D HA 0.455 5.095 4.640 0.000 0.000 0.335 22 D C 0.925 177.226 176.300 0.002 0.000 1.216 22 D CA 0.792 54.792 54.000 -0.000 0.000 0.808 22 D CB 0.533 41.333 40.800 0.001 0.000 1.121 22 D HN 0.567 nan 8.370 nan 0.000 0.499 23 G N 1.240 110.041 108.800 0.001 0.000 2.184 23 G HA2 -0.312 3.648 3.960 0.000 0.000 0.264 23 G HA3 -0.312 3.648 3.960 0.000 0.000 0.264 23 G C 0.422 175.324 174.900 0.004 0.000 0.975 23 G CA 0.104 45.205 45.100 0.002 0.000 0.642 23 G HN 0.345 nan 8.290 nan 0.000 0.536 24 K N 0.483 120.886 120.400 0.005 0.000 2.244 24 K HA 0.411 4.731 4.320 0.000 0.000 0.260 24 K C 0.261 176.866 176.600 0.008 0.000 0.951 24 K CA -0.613 55.679 56.287 0.008 0.000 0.826 24 K CB 1.616 34.123 32.500 0.012 0.000 1.108 24 K HN 0.294 nan 8.250 nan 0.000 0.433 25 Q N 2.663 122.469 119.800 0.009 0.000 2.289 25 Q HA -0.041 4.299 4.340 0.000 0.000 0.273 25 Q C -0.900 175.108 176.000 0.014 0.000 1.029 25 Q CA 0.234 56.042 55.803 0.009 0.000 0.896 25 Q CB 0.760 29.504 28.738 0.009 0.000 1.182 25 Q HN 0.315 nan 8.270 nan 0.000 0.385 26 Q N 3.655 123.461 119.800 0.010 0.000 2.322 26 Q HA 0.366 4.706 4.340 0.000 0.000 0.265 26 Q C -1.382 174.626 176.000 0.013 0.000 0.985 26 Q CA -0.592 55.218 55.803 0.013 0.000 0.849 26 Q CB 1.420 30.161 28.738 0.005 0.000 1.274 26 Q HN 0.708 nan 8.270 nan 0.000 0.449 27 M N 4.758 124.371 119.600 0.022 0.000 2.077 27 M HA 0.490 4.970 4.480 0.000 0.000 0.348 27 M C -1.846 174.458 176.300 0.007 0.000 1.252 27 M CA -0.322 54.990 55.300 0.019 0.000 1.096 27 M CB 0.680 33.303 32.600 0.037 0.000 1.568 27 M HN 0.340 nan 8.290 nan 0.000 0.456 28 V N 6.109 126.024 119.914 0.002 0.000 2.487 28 V HA 0.765 4.885 4.120 0.000 0.000 0.298 28 V C -0.665 175.428 176.094 -0.003 0.000 1.028 28 V CA -0.715 61.587 62.300 0.002 0.000 0.860 28 V CB 1.518 33.340 31.823 -0.002 0.000 0.991 28 V HN 0.751 nan 8.190 nan 0.000 0.427 29 V N 5.313 125.215 119.914 -0.020 0.000 3.126 29 V HA 0.869 4.989 4.120 0.000 0.000 0.314 29 V C -1.183 174.916 176.094 0.008 0.000 1.138 29 V CA -0.454 61.832 62.300 -0.023 0.000 1.034 29 V CB 2.663 34.446 31.823 -0.066 0.000 1.075 29 V HN 0.684 nan 8.190 nan 0.000 0.442 30 V N 3.140 123.089 119.914 0.060 0.000 3.012 30 V HA 0.624 4.744 4.120 0.000 0.000 0.307 30 V C -1.165 175.041 176.094 0.187 0.000 1.166 30 V CA -0.438 61.955 62.300 0.155 0.000 0.974 30 V CB 1.808 33.724 31.823 0.156 0.000 1.040 30 V HN 1.188 nan 8.190 nan 0.000 0.428 31 c N 7.162 125.934 118.600 0.285 0.000 2.345 31 c HA 0.816 5.386 4.570 0.000 0.000 0.323 31 c C -0.835 173.290 174.090 0.059 0.000 1.276 31 c CA -0.675 55.742 56.329 0.146 0.000 1.543 31 c CB 0.487 43.050 42.510 0.087 0.000 2.211 31 c HN 0.922 nan 8.230 nan 0.000 0.493 32 L N 7.271 128.486 121.223 -0.012 0.000 2.316 32 L HA 0.664 5.004 4.340 0.000 0.000 0.280 32 L C -0.369 176.459 176.870 -0.070 0.000 1.006 32 L CA 0.052 54.885 54.840 -0.012 0.000 0.836 32 L CB 1.396 43.459 42.059 0.007 0.000 1.221 32 L HN 0.596 nan 8.230 nan 0.000 0.418 33 V N 6.758 126.644 119.914 -0.046 0.000 2.509 33 V HA 0.565 4.685 4.120 0.000 0.000 0.284 33 V C -0.232 175.885 176.094 0.038 0.000 1.047 33 V CA -0.369 61.901 62.300 -0.050 0.000 0.952 33 V CB 1.388 33.180 31.823 -0.052 0.000 0.988 33 V HN 0.788 nan 8.190 nan 0.000 0.469 34 L N 4.097 125.376 121.223 0.094 0.000 2.256 34 L HA 0.617 4.957 4.340 0.000 0.000 0.261 34 L C 0.549 177.509 176.870 0.150 0.000 1.022 34 L CA -0.826 54.103 54.840 0.149 0.000 0.828 34 L CB 1.103 43.296 42.059 0.223 0.000 1.374 34 L HN 0.685 nan 8.230 nan 0.000 0.436 35 D N 0.425 120.904 120.400 0.131 0.000 2.811 35 D HA -0.157 4.483 4.640 0.000 0.000 0.231 35 D C -0.663 175.698 176.300 0.102 0.000 1.157 35 D CA 0.433 54.498 54.000 0.108 0.000 0.716 35 D CB -0.563 40.288 40.800 0.085 0.000 1.077 35 D HN 0.122 nan 8.370 nan 0.000 0.428 36 V N 0.276 120.265 119.914 0.125 0.000 2.530 36 V HA 0.582 4.702 4.120 0.000 0.000 0.282 36 V C 1.510 177.656 176.094 0.087 0.000 1.048 36 V CA -0.245 62.115 62.300 0.100 0.000 0.997 36 V CB 1.091 32.986 31.823 0.120 0.000 0.987 36 V HN 0.431 nan 8.190 nan 0.000 0.477 37 A N 7.801 130.613 122.820 -0.014 0.000 2.433 37 A HA 0.401 4.721 4.320 0.000 0.000 0.250 37 A C -2.227 175.125 177.584 -0.387 0.000 1.113 37 A CA -0.787 51.180 52.037 -0.117 0.000 0.794 37 A CB -0.362 18.566 19.000 -0.119 0.000 1.067 37 A HN 0.723 nan 8.150 nan 0.000 0.510 38 P HA 0.357 nan 4.420 nan 0.000 0.234 38 P C -2.497 174.328 177.300 -0.792 0.000 1.799 38 P CA -0.887 61.370 63.100 -1.405 0.000 1.118 38 P CB 0.233 31.320 31.700 -1.023 0.000 1.827 39 P HA 0.310 nan 4.420 nan 0.000 0.285 39 P C 1.183 178.316 177.300 -0.279 0.000 1.280 39 P CA -0.549 62.352 63.100 -0.330 0.000 0.862 39 P CB 1.092 32.664 31.700 -0.214 0.000 1.153 40 G N -0.551 108.149 108.800 -0.166 0.000 2.448 40 G HA2 0.081 4.041 3.960 0.000 0.000 0.218 40 G HA3 0.081 4.041 3.960 0.000 0.000 0.218 40 G C 1.077 175.931 174.900 -0.077 0.000 1.135 40 G CA 1.093 46.130 45.100 -0.105 0.000 0.784 40 G HN 0.573 nan 8.290 nan 0.000 0.543 41 L N 0.380 121.555 121.223 -0.081 0.000 2.650 41 L HA 0.719 5.059 4.340 0.000 0.000 0.145 41 L C 0.628 177.469 176.870 -0.049 0.000 1.710 41 L CA 0.824 55.632 54.840 -0.053 0.000 3.000 41 L CB -0.814 41.218 42.059 -0.045 0.000 3.029 41 L HN 0.466 nan 8.230 nan 0.000 0.800 42 D N -4.389 115.993 120.400 -0.031 0.000 2.827 42 D HA 0.343 4.983 4.640 0.000 0.000 0.336 42 D C -1.187 175.123 176.300 0.017 0.000 1.374 42 D CA 0.284 54.281 54.000 -0.005 0.000 0.794 42 D CB 0.409 41.224 40.800 0.024 0.000 1.364 42 D HN 0.303 nan 8.370 nan 0.000 0.464 43 S N 0.963 116.688 115.700 0.041 0.000 2.475 43 S HA 0.484 4.954 4.470 0.000 0.000 0.249 43 S C -2.479 172.175 174.600 0.091 0.000 1.298 43 S CA -0.899 57.337 58.200 0.060 0.000 1.125 43 S CB 0.487 63.711 63.200 0.040 0.000 1.054 43 S HN 0.332 nan 8.310 nan 0.000 0.484 44 P HA 0.077 nan 4.420 nan 0.000 0.264 44 P C -0.704 176.778 177.300 0.304 0.000 1.179 44 P CA 0.208 63.435 63.100 0.213 0.000 0.763 44 P CB 0.459 32.289 31.700 0.216 0.000 0.806 45 I N 3.776 124.462 120.570 0.194 0.000 2.410 45 I HA 0.412 4.582 4.170 0.000 0.000 0.286 45 I C -0.172 175.958 176.117 0.021 0.000 1.009 45 I CA -0.590 60.682 61.300 -0.045 0.000 1.111 45 I CB 0.908 38.812 38.000 -0.160 0.000 1.262 45 I HN 0.485 nan 8.210 nan 0.000 0.443 46 W N 5.607 126.723 121.300 -0.306 0.000 2.962 46 W HA 0.810 5.470 4.660 0.000 0.000 0.341 46 W C -2.028 174.295 176.519 -0.327 0.000 1.155 46 W CA -0.961 56.258 57.345 -0.210 0.000 1.165 46 W CB 0.591 30.022 29.460 -0.048 0.000 1.435 46 W HN 0.059 nan 8.180 nan 0.000 0.546 47 F N 1.336 121.400 119.950 0.190 0.000 2.575 47 F HA 0.745 5.272 4.527 0.000 0.000 0.330 47 F C 0.273 176.183 175.800 0.183 0.000 1.056 47 F CA -1.175 56.869 58.000 0.073 0.000 0.964 47 F CB 2.315 41.305 39.000 -0.016 0.000 1.258 47 F HN 0.313 nan 8.300 nan 0.000 0.484 48 S N 0.228 116.128 115.700 0.333 0.000 2.526 48 S HA 0.829 5.299 4.470 0.000 0.000 0.293 48 S C -0.322 174.395 174.600 0.195 0.000 1.092 48 S CA -0.722 57.645 58.200 0.278 0.000 0.980 48 S CB 1.879 65.302 63.200 0.373 0.000 1.048 48 S HN 0.794 nan 8.310 nan 0.000 0.483 49 A N 1.889 124.815 122.820 0.176 0.000 3.068 49 A HA 0.868 5.188 4.320 0.000 0.000 0.229 49 A C 1.332 179.078 177.584 0.269 0.000 1.561 49 A CA 0.067 52.249 52.037 0.241 0.000 0.876 49 A CB -0.658 18.519 19.000 0.295 0.000 1.700 49 A HN 0.873 nan 8.150 nan 0.000 0.535 50 G N -1.058 107.951 108.800 0.349 0.000 2.490 50 G HA2 -0.027 3.933 3.960 0.000 0.000 0.211 50 G HA3 -0.027 3.933 3.960 0.000 0.000 0.211 50 G C 0.680 175.686 174.900 0.176 0.000 1.159 50 G CA 0.372 45.598 45.100 0.211 0.000 0.819 50 G HN 0.539 nan 8.290 nan 0.000 0.539 51 N N 1.077 119.917 118.700 0.234 0.000 2.575 51 N HA 0.093 4.833 4.740 0.000 0.000 0.192 51 N C 1.746 177.357 175.510 0.168 0.000 1.200 51 N CA 0.938 54.090 53.050 0.169 0.000 0.897 51 N CB 0.136 38.731 38.487 0.180 0.000 0.990 51 N HN 0.480 nan 8.380 nan 0.000 0.449 52 G N -0.707 108.198 108.800 0.175 0.000 2.199 52 G HA2 -0.280 3.680 3.960 0.000 0.000 0.254 52 G HA3 -0.280 3.680 3.960 0.000 0.000 0.254 52 G C 0.306 175.289 174.900 0.139 0.000 0.982 52 G CA 0.500 45.682 45.100 0.137 0.000 0.632 52 G HN 0.505 nan 8.290 nan 0.000 0.529 53 S N 0.223 116.028 115.700 0.175 0.000 2.617 53 S HA 0.782 5.252 4.470 0.000 0.000 0.269 53 S C 0.698 175.348 174.600 0.083 0.000 1.292 53 S CA 0.810 59.085 58.200 0.125 0.000 1.010 53 S CB 1.090 64.378 63.200 0.148 0.000 0.944 53 S HN 1.732 nan 8.310 nan 0.000 0.536 54 A N 3.030 125.880 122.820 0.050 0.000 2.282 54 A HA 0.750 5.070 4.320 0.000 0.000 0.319 54 A C -0.950 176.616 177.584 -0.029 0.000 1.121 54 A CA -0.744 51.333 52.037 0.067 0.000 0.836 54 A CB 0.403 19.472 19.000 0.115 0.000 1.146 54 A HN 0.822 nan 8.150 nan 0.000 0.494 55 L N 1.626 122.850 121.223 0.001 0.000 2.349 55 L HA 0.321 4.661 4.340 0.000 0.000 0.278 55 L C -1.110 175.769 176.870 0.015 0.000 0.996 55 L CA -0.990 53.789 54.840 -0.102 0.000 0.825 55 L CB 1.671 43.585 42.059 -0.242 0.000 1.243 55 L HN 0.573 nan 8.230 nan 0.000 0.412 56 D N 2.679 123.067 120.400 -0.020 0.000 2.458 56 D HA 0.427 5.067 4.640 0.000 0.000 0.243 56 D C 0.105 176.407 176.300 0.003 0.000 1.146 56 D CA 0.392 54.404 54.000 0.020 0.000 0.877 56 D CB 1.651 42.449 40.800 -0.004 0.000 1.176 56 D HN 0.638 nan 8.370 nan 0.000 0.461 57 A N 1.790 124.645 122.820 0.057 0.000 2.470 57 A HA 0.760 5.080 4.320 0.000 0.000 0.271 57 A C -1.435 176.140 177.584 -0.015 0.000 1.269 57 A CA -0.749 51.283 52.037 -0.008 0.000 0.828 57 A CB 1.160 20.236 19.000 0.127 0.000 1.374 57 A HN 0.431 nan 8.150 nan 0.000 0.454 58 F N 1.061 120.801 119.950 -0.351 0.000 2.499 58 F HA 0.532 5.059 4.527 0.000 0.000 0.333 58 F C 0.462 176.080 175.800 -0.303 0.000 1.138 58 F CA -0.059 57.718 58.000 -0.371 0.000 0.945 58 F CB 1.720 40.415 39.000 -0.508 0.000 1.181 58 F HN 0.735 nan 8.300 nan 0.000 0.435 59 T N 1.609 115.748 114.554 -0.692 0.000 2.918 59 T HA 0.323 4.673 4.350 0.000 0.000 0.283 59 T C -0.156 174.131 174.700 -0.689 0.000 1.001 59 T CA -0.160 61.691 62.100 -0.415 0.000 1.041 59 T CB 1.266 70.010 68.868 -0.207 0.000 1.028 59 T HN 0.617 nan 8.240 nan 0.000 0.511 60 Y N 0.317 120.562 120.300 -0.092 0.000 2.481 60 Y HA 0.482 5.032 4.550 0.000 0.000 0.247 60 Y C 1.668 177.568 175.900 -0.001 0.000 1.151 60 Y CA 0.035 58.131 58.100 -0.006 0.000 1.238 60 Y CB 0.088 38.621 38.460 0.122 0.000 1.179 60 Y HN 1.349 nan 8.280 nan 0.000 0.524 61 G N 1.434 110.289 108.800 0.093 0.000 2.785 61 G HA2 -0.206 3.754 3.960 0.000 0.000 0.685 61 G HA3 -0.206 3.754 3.960 0.000 0.000 0.685 61 G C -2.913 172.076 174.900 0.148 0.000 1.480 61 G CA -1.424 43.733 45.100 0.094 0.000 0.915 61 G HN -0.011 nan 8.290 nan 0.000 0.576 62 P HA 0.384 nan 4.420 nan 0.000 0.266 62 P C -0.265 177.174 177.300 0.232 0.000 1.195 62 P CA 0.211 63.474 63.100 0.272 0.000 0.768 62 P CB 0.988 32.932 31.700 0.407 0.000 0.838 63 S N 3.924 119.676 115.700 0.086 0.000 2.594 63 S HA 0.450 4.920 4.470 0.000 0.000 0.296 63 S C -2.688 171.628 174.600 -0.473 0.000 1.124 63 S CA -1.367 56.737 58.200 -0.159 0.000 1.011 63 S CB 1.330 64.481 63.200 -0.081 0.000 1.016 63 S HN 0.252 nan 8.310 nan 0.000 0.485 64 P HA 0.228 nan 4.420 nan 0.000 0.264 64 P C -0.557 176.440 177.300 -0.505 0.000 1.236 64 P CA 0.029 62.457 63.100 -1.121 0.000 0.811 64 P CB -0.047 31.040 31.700 -1.022 0.000 0.840 65 A N 3.516 126.120 122.820 -0.360 0.000 2.366 65 A HA 0.235 4.556 4.320 0.000 0.000 0.249 65 A C 1.717 179.214 177.584 -0.145 0.000 1.084 65 A CA 0.278 52.206 52.037 -0.181 0.000 0.794 65 A CB -0.292 18.649 19.000 -0.098 0.000 1.034 65 A HN 0.579 nan 8.150 nan 0.000 0.491 66 T N -1.394 113.103 114.554 -0.094 0.000 3.007 66 T HA -0.111 4.239 4.350 0.000 0.000 0.270 66 T C 0.519 175.192 174.700 -0.046 0.000 1.107 66 T CA 1.367 63.426 62.100 -0.068 0.000 1.118 66 T CB -0.379 68.460 68.868 -0.050 0.000 0.889 66 T HN 0.732 nan 8.240 nan 0.000 0.506 67 D N 0.983 121.360 120.400 -0.038 0.000 2.460 67 D HA 0.267 4.907 4.640 0.000 0.000 0.229 67 D C 1.189 177.489 176.300 0.000 0.000 1.170 67 D CA -0.204 53.787 54.000 -0.014 0.000 0.827 67 D CB -0.826 39.970 40.800 -0.006 0.000 0.973 67 D HN 0.503 nan 8.370 nan 0.000 0.496 68 G N 0.634 109.428 108.800 -0.011 0.000 2.314 68 G HA2 -0.219 3.741 3.960 0.000 0.000 0.292 68 G HA3 -0.219 3.741 3.960 0.000 0.000 0.292 68 G C 0.264 175.217 174.900 0.088 0.000 1.059 68 G CA 0.677 45.796 45.100 0.032 0.000 0.982 68 G HN 0.829 nan 8.290 nan 0.000 0.505 69 T N -3.794 110.785 114.554 0.042 0.000 2.716 69 T HA 0.783 5.133 4.350 0.000 0.000 0.286 69 T C -0.983 173.767 174.700 0.082 0.000 1.052 69 T CA -1.029 61.166 62.100 0.160 0.000 1.024 69 T CB 2.004 70.934 68.868 0.103 0.000 1.349 69 T HN 0.672 nan 8.240 nan 0.000 0.525 70 W N 0.746 122.057 121.300 0.018 0.000 2.998 70 W HA 0.626 5.286 4.660 0.000 0.000 0.335 70 W C -0.721 175.812 176.519 0.024 0.000 1.110 70 W CA -0.425 56.932 57.345 0.020 0.000 1.230 70 W CB 2.114 31.585 29.460 0.018 0.000 1.405 70 W HN 1.040 nan 8.180 nan 0.000 0.493 71 T N 0.324 114.996 114.554 0.197 0.000 2.928 71 T HA 0.433 4.783 4.350 0.000 0.000 0.296 71 T C -1.127 173.652 174.700 0.130 0.000 1.000 71 T CA -0.775 61.406 62.100 0.135 0.000 0.989 71 T CB 1.624 70.536 68.868 0.074 0.000 1.005 71 T HN 0.249 nan 8.240 nan 0.000 0.442 72 N N 2.004 120.776 118.700 0.120 0.000 2.473 72 N HA 0.670 5.410 4.740 0.000 0.000 0.291 72 N C -1.237 174.334 175.510 0.102 0.000 1.083 72 N CA -0.918 52.200 53.050 0.114 0.000 0.951 72 N CB 1.306 39.851 38.487 0.096 0.000 1.164 72 N HN 0.713 nan 8.380 nan 0.000 0.480 73 L N 1.828 123.143 121.223 0.153 0.000 2.333 73 L HA 0.931 5.271 4.340 0.000 0.000 0.263 73 L C -1.355 175.694 176.870 0.297 0.000 1.014 73 L CA -0.688 54.276 54.840 0.206 0.000 0.820 73 L CB 1.883 44.062 42.059 0.200 0.000 1.352 73 L HN 0.701 nan 8.230 nan 0.000 0.421 74 A N 2.069 125.094 122.820 0.343 0.000 2.500 74 A HA 0.551 4.871 4.320 0.000 0.000 0.291 74 A C -1.541 176.310 177.584 0.445 0.000 1.048 74 A CA -0.637 51.618 52.037 0.365 0.000 0.791 74 A CB 0.550 19.711 19.000 0.269 0.000 1.309 74 A HN 0.929 nan 8.150 nan 0.000 0.397 75 H N 1.648 120.939 119.070 0.369 0.000 2.525 75 H HA 0.867 5.423 4.556 0.000 0.000 0.340 75 H C -1.785 173.537 175.328 -0.010 0.000 1.168 75 H CA -0.988 55.174 56.048 0.190 0.000 1.247 75 H CB 1.822 31.730 29.762 0.242 0.000 1.568 75 H HN 0.687 nan 8.280 nan 0.000 0.536 76 L N 1.520 122.663 121.223 -0.133 0.000 2.436 76 L HA 0.391 4.731 4.340 0.000 0.000 0.268 76 L C -0.938 175.883 176.870 -0.082 0.000 0.974 76 L CA -0.300 54.355 54.840 -0.308 0.000 0.826 76 L CB 2.213 43.805 42.059 -0.779 0.000 1.291 76 L HN 0.766 nan 8.230 nan 0.000 0.406 77 S N 4.831 120.507 115.700 -0.040 0.000 2.500 77 S HA 0.966 5.436 4.470 0.000 0.000 0.301 77 S C -1.351 173.225 174.600 -0.039 0.000 1.092 77 S CA -0.481 57.720 58.200 0.002 0.000 1.030 77 S CB 0.883 64.121 63.200 0.063 0.000 1.031 77 S HN 0.751 nan 8.310 nan 0.000 0.483 78 L N 1.707 122.923 121.223 -0.012 0.000 2.612 78 L HA 0.698 5.038 4.340 0.000 0.000 0.256 78 L C -3.178 173.730 176.870 0.063 0.000 0.949 78 L CA -1.963 52.887 54.840 0.017 0.000 0.867 78 L CB 0.304 42.357 42.059 -0.010 0.000 1.417 78 L HN 0.320 nan 8.230 nan 0.000 0.414 79 P HA 0.135 nan 4.420 nan 0.000 0.267 79 P C 0.631 177.985 177.300 0.090 0.000 1.200 79 P CA 0.187 63.334 63.100 0.079 0.000 0.772 79 P CB 0.725 32.476 31.700 0.084 0.000 0.855 80 S N 0.960 116.695 115.700 0.058 0.000 2.555 80 S HA -0.130 4.340 4.470 0.000 0.000 0.230 80 S C 1.183 175.807 174.600 0.040 0.000 0.978 80 S CA 0.720 58.950 58.200 0.050 0.000 0.934 80 S CB -0.841 62.377 63.200 0.030 0.000 0.766 80 S HN 0.458 nan 8.310 nan 0.000 0.533 81 E N 1.942 122.166 120.200 0.040 0.000 2.047 81 E HA -0.134 4.216 4.350 0.000 0.000 0.191 81 E C 1.393 177.989 176.600 -0.007 0.000 0.987 81 E CA 1.352 57.762 56.400 0.017 0.000 0.799 81 E CB -0.245 29.468 29.700 0.022 0.000 0.752 81 E HN 0.732 nan 8.360 nan 0.000 0.449 82 E N 0.740 120.955 120.200 0.025 0.000 2.403 82 E HA 0.046 4.396 4.350 0.000 0.000 0.187 82 E C 1.158 177.682 176.600 -0.126 0.000 1.073 82 E CA -0.159 56.186 56.400 -0.091 0.000 0.888 82 E CB 0.069 29.810 29.700 0.069 0.000 1.035 82 E HN 0.242 nan 8.360 nan 0.000 0.471 83 L N 0.321 121.541 121.223 -0.005 0.000 2.622 83 L HA -0.016 4.324 4.340 0.000 0.000 0.233 83 L C 1.726 178.572 176.870 -0.040 0.000 1.156 83 L CA 0.233 55.090 54.840 0.029 0.000 0.866 83 L CB 0.012 42.096 42.059 0.043 0.000 0.980 83 L HN 0.172 nan 8.230 nan 0.000 0.448 84 A N -1.354 121.394 122.820 -0.119 0.000 2.500 84 A HA 0.184 4.504 4.320 0.000 0.000 0.267 84 A C 1.627 179.088 177.584 -0.205 0.000 1.290 84 A CA 0.563 52.527 52.037 -0.121 0.000 0.928 84 A CB -0.006 18.936 19.000 -0.097 0.000 1.066 84 A HN 0.377 nan 8.150 nan 0.000 0.516 85 S N -3.067 112.416 115.700 -0.361 0.000 2.769 85 S HA 0.024 4.494 4.470 0.000 0.000 0.258 85 S C 1.270 175.625 174.600 -0.409 0.000 1.080 85 S CA -0.030 57.850 58.200 -0.533 0.000 0.943 85 S CB -0.738 61.897 63.200 -0.941 0.000 0.893 85 S HN 0.628 nan 8.310 nan 0.000 0.490 86 W N 3.517 124.828 121.300 0.017 0.000 2.704 86 W HA 0.360 5.020 4.660 0.000 0.000 0.266 86 W C 0.949 177.483 176.519 0.024 0.000 1.266 86 W CA -0.173 57.187 57.345 0.024 0.000 1.377 86 W CB 0.145 29.616 29.460 0.018 0.000 1.082 86 W HN 0.245 nan 8.180 nan 0.000 0.608 87 E N 2.716 123.026 120.200 0.182 0.000 2.392 87 E HA 0.120 4.470 4.350 0.000 0.000 0.264 87 E C -2.364 174.289 176.600 0.088 0.000 1.024 87 E CA -1.642 54.828 56.400 0.117 0.000 0.903 87 E CB 0.284 30.025 29.700 0.068 0.000 0.963 87 E HN -0.037 nan 8.360 nan 0.000 0.432 88 P HA 0.246 nan 4.420 nan 0.000 0.277 88 P C -0.807 176.552 177.300 0.098 0.000 1.271 88 P CA -0.703 62.442 63.100 0.075 0.000 0.795 88 P CB 0.421 32.153 31.700 0.052 0.000 1.101 89 L N 0.666 121.936 121.223 0.079 0.000 2.334 89 L HA 0.571 4.911 4.340 0.000 0.000 0.276 89 L C -1.096 175.802 176.870 0.047 0.000 1.014 89 L CA -0.508 54.382 54.840 0.085 0.000 0.815 89 L CB 1.742 43.845 42.059 0.073 0.000 1.268 89 L HN 0.057 nan 8.230 nan 0.000 0.428 90 V N 3.163 123.100 119.914 0.039 0.000 2.789 90 V HA 0.500 4.620 4.120 0.000 0.000 0.311 90 V C -0.652 175.275 176.094 -0.279 0.000 1.073 90 V CA -0.778 61.451 62.300 -0.118 0.000 0.921 90 V CB 1.762 33.509 31.823 -0.127 0.000 1.009 90 V HN 0.952 nan 8.190 nan 0.000 0.426 91 c N 4.460 122.750 118.600 -0.517 0.000 2.454 91 c HA 0.833 5.403 4.570 0.000 0.000 0.336 91 c C -0.667 172.705 174.090 -1.197 0.000 1.189 91 c CA -0.079 55.780 56.329 -0.784 0.000 1.877 91 c CB 0.764 42.981 42.510 -0.489 0.000 2.348 91 c HN 0.996 nan 8.230 nan 0.000 0.508 92 H N 1.537 120.020 119.070 -0.979 0.000 2.895 92 H HA 0.633 5.189 4.556 0.000 0.000 0.373 92 H C -0.268 174.314 175.328 -1.243 0.000 1.174 92 H CA -0.236 55.092 56.048 -1.199 0.000 1.144 92 H CB 2.136 30.760 29.762 -1.896 0.000 1.793 92 H HN 0.747 nan 8.280 nan 0.000 0.551 93 T N -0.579 113.537 114.554 -0.731 0.000 2.618 93 T HA 0.579 4.929 4.350 0.000 0.000 0.293 93 T C -0.374 174.301 174.700 -0.041 0.000 1.093 93 T CA 0.510 62.397 62.100 -0.355 0.000 1.061 93 T CB 1.429 70.168 68.868 -0.216 0.000 1.498 93 T HN 1.113 nan 8.240 nan 0.000 0.494 94 G N 1.545 110.382 108.800 0.061 0.000 2.796 94 G HA2 -0.024 3.937 3.960 0.000 0.000 0.571 94 G HA3 -0.024 3.937 3.960 0.000 0.000 0.571 94 G C -3.024 171.983 174.900 0.179 0.000 1.370 94 G CA -0.500 44.657 45.100 0.094 0.000 0.856 94 G HN 0.753 nan 8.290 nan 0.000 0.538 101 S N -0.388 115.435 115.700 0.206 0.000 2.645 101 S HA 0.839 5.309 4.470 0.000 0.000 0.266 101 S C 0.350 174.987 174.600 0.061 0.000 1.258 101 S CA -0.200 58.110 58.200 0.183 0.000 0.990 101 S CB 1.279 64.723 63.200 0.407 0.000 0.967 101 S HN 1.034 nan 8.310 nan 0.000 0.556 102 R N -0.063 120.449 120.500 0.020 0.000 2.912 102 R HA 0.909 5.249 4.340 0.000 0.000 0.262 102 R C -0.289 175.977 176.300 -0.057 0.000 1.057 102 R CA -0.729 55.355 56.100 -0.026 0.000 0.981 102 R CB 1.013 31.275 30.300 -0.062 0.000 1.201 102 R HN 0.933 nan 8.270 nan 0.000 0.484 103 S N -0.918 114.747 115.700 -0.058 0.000 2.705 103 S HA 0.818 5.288 4.470 0.000 0.000 0.280 103 S C -0.602 173.897 174.600 -0.168 0.000 1.174 103 S CA 0.040 58.167 58.200 -0.123 0.000 0.823 103 S CB 1.952 65.190 63.200 0.063 0.000 1.162 103 S HN 1.291 nan 8.310 nan 0.000 0.487 104 T N -1.024 113.390 114.554 -0.233 0.000 2.831 104 T HA 0.622 4.972 4.350 0.000 0.000 0.287 104 T C -1.109 173.518 174.700 -0.122 0.000 1.070 104 T CA -0.935 61.054 62.100 -0.184 0.000 1.010 104 T CB 0.904 69.627 68.868 -0.242 0.000 1.264 104 T HN 0.495 nan 8.240 nan 0.000 0.532 105 Q N 1.167 120.920 119.800 -0.078 0.000 2.340 105 Q HA 0.362 4.702 4.340 0.000 0.000 0.249 105 Q C -2.352 173.624 176.000 -0.041 0.000 0.957 105 Q CA -1.771 54.009 55.803 -0.038 0.000 0.882 105 Q CB 0.307 29.038 28.738 -0.012 0.000 1.235 105 Q HN 0.419 nan 8.270 nan 0.000 0.439 106 P HA -0.046 nan 4.420 nan 0.000 0.266 106 P C -1.032 176.271 177.300 0.005 0.000 1.195 106 P CA 0.494 63.594 63.100 0.000 0.000 0.768 106 P CB 0.423 32.136 31.700 0.022 0.000 0.838 107 M N 2.352 121.960 119.600 0.014 0.000 2.043 107 M HA 0.273 4.753 4.480 0.000 0.000 0.322 107 M C 0.180 176.498 176.300 0.029 0.000 0.962 107 M CA -0.428 54.882 55.300 0.017 0.000 0.927 107 M CB 0.390 32.998 32.600 0.013 0.000 1.466 107 M HN 0.589 nan 8.290 nan 0.000 0.412 108 H N 5.309 124.395 119.070 0.027 0.000 3.191 108 H HA 0.159 4.715 4.556 0.000 0.000 0.261 108 H C 0.586 175.932 175.328 0.030 0.000 1.013 108 H CA 0.183 56.248 56.048 0.030 0.000 1.457 108 H CB -0.374 29.402 29.762 0.023 0.000 1.535 108 H HN 0.912 nan 8.280 nan 0.000 0.518 109 L N 2.881 124.128 121.223 0.041 0.000 1.982 109 L HA 0.193 4.533 4.340 0.000 0.000 0.206 109 L C 2.230 179.118 176.870 0.030 0.000 1.078 109 L CA 1.117 55.981 54.840 0.041 0.000 0.749 109 L CB -1.149 40.948 42.059 0.063 0.000 0.894 109 L HN 1.130 nan 8.230 nan 0.000 0.436 110 S N 0.000 115.717 115.700 0.028 0.000 2.498 110 S HA 0.000 4.470 4.470 0.000 0.000 0.327 110 S CA 0.000 58.209 58.200 0.015 0.000 1.107 110 S CB 0.000 63.207 63.200 0.011 0.000 0.593 110 S HN 0.000 nan 8.310 nan 0.000 0.517