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_E DATA FIRST_RESID 7 DATA SEQUENCE GTPFPSLAPP IMLLVDGKQQ MVVVcLVLDV APPGLDSPIW FSAGNGSALD DATA SEQUENCE AFTYGPSPAT DGTWTNLAHL SLPSEELASW EPLVcHTGPG AEGHSRSTQP 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 0.000 174.917 174.900 0.028 0.000 0.946 7 G CA 0.000 45.118 45.100 0.031 0.000 0.502 8 T N 2.827 117.401 114.554 0.033 0.000 2.847 8 T HA 0.660 5.010 4.350 0.000 0.000 0.291 8 T C -3.007 171.736 174.700 0.071 0.000 0.998 8 T CA -1.412 60.710 62.100 0.036 0.000 0.967 8 T CB 1.821 70.708 68.868 0.031 0.000 0.954 8 T HN 0.012 nan 8.240 nan 0.000 0.441 9 P HA 0.175 nan 4.420 nan 0.000 0.264 9 P C -1.307 176.087 177.300 0.157 0.000 1.179 9 P CA 0.143 63.293 63.100 0.082 0.000 0.763 9 P CB 0.028 31.743 31.700 0.026 0.000 0.806 10 F N 5.087 125.025 119.950 -0.020 0.000 2.941 10 F HA 0.410 4.937 4.527 0.000 0.000 0.359 10 F C -2.746 173.031 175.800 -0.039 0.000 1.231 10 F CA -2.571 55.413 58.000 -0.027 0.000 1.089 10 F CB 1.609 40.601 39.000 -0.013 0.000 1.407 10 F HN 0.159 nan 8.300 nan 0.000 0.538 11 P HA 0.427 nan 4.420 nan 0.000 0.276 11 P C -1.357 175.515 177.300 -0.713 0.000 1.261 11 P CA -0.399 62.399 63.100 -0.503 0.000 0.800 11 P CB 1.833 33.277 31.700 -0.426 0.000 1.066 12 S N -0.056 115.410 115.700 -0.389 0.000 2.590 12 S HA 0.340 4.810 4.470 0.000 0.000 0.286 12 S C -0.798 173.727 174.600 -0.126 0.000 1.147 12 S CA -0.897 57.136 58.200 -0.278 0.000 0.963 12 S CB -0.178 62.918 63.200 -0.174 0.000 1.124 12 S HN 0.235 nan 8.310 nan 0.000 0.458 13 L N 3.137 124.303 121.223 -0.094 0.000 2.360 13 L HA 0.621 4.961 4.340 0.000 0.000 0.276 13 L C 0.892 177.765 176.870 0.005 0.000 1.121 13 L CA -0.226 54.603 54.840 -0.017 0.000 0.845 13 L CB 0.896 42.951 42.059 -0.006 0.000 1.143 13 L HN 0.977 nan 8.230 nan 0.000 0.452 14 A N 6.097 128.933 122.820 0.026 0.000 2.302 14 A HA 0.635 4.955 4.320 0.000 0.000 0.285 14 A C -2.300 175.300 177.584 0.028 0.000 1.105 14 A CA -1.566 50.487 52.037 0.026 0.000 0.816 14 A CB 0.061 19.078 19.000 0.029 0.000 1.067 14 A HN 0.469 nan 8.150 nan 0.000 0.489 15 P HA 0.145 nan 4.420 nan 0.000 0.261 15 P C -2.261 175.053 177.300 0.023 0.000 1.173 15 P CA -0.145 62.969 63.100 0.024 0.000 0.760 15 P CB -0.349 31.363 31.700 0.020 0.000 0.783 16 P HA 0.164 nan 4.420 nan 0.000 0.270 16 P C -0.463 176.847 177.300 0.017 0.000 1.227 16 P CA 0.188 63.300 63.100 0.020 0.000 0.788 16 P CB 0.393 32.106 31.700 0.022 0.000 0.926 17 I N 1.036 121.614 120.570 0.014 0.000 2.608 17 I HA 0.355 4.525 4.170 0.000 0.000 0.295 17 I C -1.037 175.086 176.117 0.009 0.000 1.049 17 I CA -0.914 60.392 61.300 0.010 0.000 1.063 17 I CB 1.489 39.492 38.000 0.005 0.000 1.248 17 I HN 0.114 nan 8.210 nan 0.000 0.424 18 M N 8.162 127.766 119.600 0.008 0.000 2.066 18 M HA 0.483 4.963 4.480 0.000 0.000 0.340 18 M C -0.882 175.421 176.300 0.004 0.000 1.053 18 M CA -0.163 55.142 55.300 0.008 0.000 0.983 18 M CB 0.509 33.114 32.600 0.010 0.000 1.520 18 M HN 0.408 nan 8.290 nan 0.000 0.428 19 L N 2.369 123.594 121.223 0.003 0.000 2.183 19 L HA 0.761 5.101 4.340 0.000 0.000 0.253 19 L C -1.049 175.821 176.870 0.001 0.000 1.048 19 L CA -1.243 53.596 54.840 -0.001 0.000 0.890 19 L CB 1.998 44.054 42.059 -0.006 0.000 1.476 19 L HN 0.449 nan 8.230 nan 0.000 0.455 20 L N -0.847 120.375 121.223 -0.002 0.000 2.370 20 L HA 0.650 4.990 4.340 0.000 0.000 0.266 20 L C -0.417 176.451 176.870 -0.003 0.000 1.002 20 L CA -0.057 54.782 54.840 -0.001 0.000 0.818 20 L CB 2.023 44.081 42.059 -0.001 0.000 1.325 20 L HN 0.385 nan 8.230 nan 0.000 0.418 21 V N 0.486 120.400 119.914 -0.001 0.000 3.938 21 V HA 0.361 4.481 4.120 0.000 0.000 0.193 21 V C -0.546 175.546 176.094 -0.002 0.000 1.148 21 V CA 0.076 62.375 62.300 -0.003 0.000 1.354 21 V CB 0.265 32.087 31.823 -0.001 0.000 1.627 21 V HN 0.726 nan 8.190 nan 0.000 0.512 22 D N 0.379 120.780 120.400 0.001 0.000 2.863 22 D HA 0.495 5.135 4.640 0.000 0.000 0.323 22 D C 0.983 177.285 176.300 0.003 0.000 1.286 22 D CA 0.774 54.774 54.000 0.001 0.000 0.921 22 D CB 0.319 41.120 40.800 0.001 0.000 1.024 22 D HN 0.635 nan 8.370 nan 0.000 0.505 23 G N 1.117 109.918 108.800 0.002 0.000 2.212 23 G HA2 -0.329 3.631 3.960 0.000 0.000 0.266 23 G HA3 -0.329 3.631 3.960 0.000 0.000 0.266 23 G C 0.367 175.270 174.900 0.005 0.000 0.978 23 G CA 0.105 45.207 45.100 0.003 0.000 0.632 23 G HN 0.390 nan 8.290 nan 0.000 0.537 24 K N 0.663 121.067 120.400 0.006 0.000 2.274 24 K HA 0.456 4.776 4.320 0.000 0.000 0.262 24 K C 0.315 176.921 176.600 0.010 0.000 0.961 24 K CA -0.651 55.641 56.287 0.009 0.000 0.833 24 K CB 1.838 34.345 32.500 0.012 0.000 1.102 24 K HN 0.324 nan 8.250 nan 0.000 0.436 25 Q N 2.291 122.098 119.800 0.011 0.000 2.349 25 Q HA -0.109 4.231 4.340 0.000 0.000 0.287 25 Q C -0.796 175.212 176.000 0.013 0.000 1.044 25 Q CA 0.620 56.429 55.803 0.011 0.000 0.918 25 Q CB 0.673 29.418 28.738 0.013 0.000 1.242 25 Q HN 0.365 nan 8.270 nan 0.000 0.405 26 Q N 3.065 122.872 119.800 0.011 0.000 2.340 26 Q HA 0.405 4.745 4.340 0.000 0.000 0.268 26 Q C -1.586 174.421 176.000 0.012 0.000 1.031 26 Q CA -0.629 55.181 55.803 0.011 0.000 0.804 26 Q CB 1.581 30.323 28.738 0.007 0.000 1.286 26 Q HN 0.689 nan 8.270 nan 0.000 0.448 27 M N 4.541 124.150 119.600 0.014 0.000 2.080 27 M HA 0.596 5.076 4.480 0.000 0.000 0.350 27 M C -1.887 174.416 176.300 0.004 0.000 1.173 27 M CA -0.359 54.948 55.300 0.012 0.000 1.052 27 M CB 0.990 33.601 32.600 0.019 0.000 1.577 27 M HN 0.344 nan 8.290 nan 0.000 0.455 28 V N 5.952 125.872 119.914 0.010 0.000 2.531 28 V HA 0.760 4.880 4.120 0.000 0.000 0.301 28 V C -1.015 175.091 176.094 0.021 0.000 1.034 28 V CA -0.739 61.575 62.300 0.023 0.000 0.865 28 V CB 1.680 33.527 31.823 0.041 0.000 0.995 28 V HN 0.752 nan 8.190 nan 0.000 0.424 29 V N 5.597 125.515 119.914 0.007 0.000 3.001 29 V HA 0.828 4.948 4.120 0.000 0.000 0.314 29 V C -1.172 174.956 176.094 0.057 0.000 1.099 29 V CA -0.473 61.837 62.300 0.016 0.000 0.989 29 V CB 2.563 34.379 31.823 -0.012 0.000 1.040 29 V HN 0.685 nan 8.190 nan 0.000 0.434 30 V N 5.338 125.312 119.914 0.100 0.000 2.789 30 V HA 0.671 4.791 4.120 0.000 0.000 0.311 30 V C -0.738 175.461 176.094 0.175 0.000 1.073 30 V CA -0.387 62.016 62.300 0.172 0.000 0.921 30 V CB 1.704 33.614 31.823 0.146 0.000 1.009 30 V HN 1.183 nan 8.190 nan 0.000 0.426 31 c N 7.443 126.191 118.600 0.246 0.000 2.379 31 c HA 0.816 5.386 4.570 0.000 0.000 0.323 31 c C -0.835 173.289 174.090 0.056 0.000 1.262 31 c CA -0.695 55.708 56.329 0.123 0.000 1.581 31 c CB 0.565 43.116 42.510 0.068 0.000 2.221 31 c HN 0.921 nan 8.230 nan 0.000 0.497 32 L N 7.119 128.337 121.223 -0.008 0.000 2.343 32 L HA 0.673 5.013 4.340 0.000 0.000 0.278 32 L C -0.504 176.336 176.870 -0.050 0.000 0.996 32 L CA -0.036 54.801 54.840 -0.004 0.000 0.831 32 L CB 1.522 43.590 42.059 0.015 0.000 1.232 32 L HN 0.595 nan 8.230 nan 0.000 0.413 33 V N 6.759 126.650 119.914 -0.039 0.000 2.407 33 V HA 0.559 4.679 4.120 0.000 0.000 0.278 33 V C -0.238 175.878 176.094 0.036 0.000 1.037 33 V CA -0.352 61.920 62.300 -0.047 0.000 0.900 33 V CB 1.200 32.980 31.823 -0.070 0.000 0.983 33 V HN 0.807 nan 8.190 nan 0.000 0.459 34 L N 4.462 125.736 121.223 0.085 0.000 2.421 34 L HA 0.669 5.009 4.340 0.000 0.000 0.267 34 L C 0.587 177.536 176.870 0.133 0.000 1.036 34 L CA -1.011 53.904 54.840 0.126 0.000 0.829 34 L CB 0.725 42.885 42.059 0.168 0.000 1.437 34 L HN 0.540 nan 8.230 nan 0.000 0.488 35 D N -0.341 120.132 120.400 0.121 0.000 2.882 35 D HA -0.139 4.501 4.640 0.000 0.000 0.229 35 D C -0.370 175.995 176.300 0.109 0.000 1.167 35 D CA 0.506 54.570 54.000 0.107 0.000 0.759 35 D CB -1.499 39.358 40.800 0.094 0.000 1.088 35 D HN 0.084 nan 8.370 nan 0.000 0.425 36 V N 0.312 120.305 119.914 0.132 0.000 2.479 36 V HA 0.323 4.443 4.120 0.000 0.000 0.281 36 V C 1.367 177.531 176.094 0.117 0.000 1.031 36 V CA -0.165 62.203 62.300 0.113 0.000 1.038 36 V CB 0.935 32.836 31.823 0.131 0.000 0.981 36 V HN 0.403 nan 8.190 nan 0.000 0.478 37 A N 8.459 131.304 122.820 0.042 0.000 2.561 37 A HA 0.312 4.632 4.320 0.000 0.000 0.234 37 A C -2.016 175.503 177.584 -0.107 0.000 1.055 37 A CA -0.797 51.244 52.037 0.007 0.000 0.756 37 A CB -0.516 18.471 19.000 -0.021 0.000 0.986 37 A HN 0.731 nan 8.150 nan 0.000 0.505 38 P HA 0.093 nan 4.420 nan 0.000 0.258 38 P C -2.065 174.894 177.300 -0.568 0.000 1.172 38 P CA -0.272 62.537 63.100 -0.485 0.000 0.762 38 P CB -0.227 31.414 31.700 -0.097 0.000 0.764 39 P HA -0.090 nan 4.420 nan 0.000 0.275 39 P C 1.394 178.461 177.300 -0.388 0.000 1.262 39 P CA 0.336 63.062 63.100 -0.624 0.000 0.834 39 P CB 0.211 31.391 31.700 -0.867 0.000 1.098 40 G N -0.706 107.943 108.800 -0.253 0.000 2.559 40 G HA2 -0.097 3.863 3.960 0.000 0.000 0.216 40 G HA3 -0.097 3.863 3.960 0.000 0.000 0.216 40 G C 0.339 175.129 174.900 -0.183 0.000 1.126 40 G CA 0.006 44.975 45.100 -0.218 0.000 0.778 40 G HN 0.428 nan 8.290 nan 0.000 0.543 41 L N 2.798 123.919 121.223 -0.169 0.000 2.615 41 L HA 0.175 4.515 4.340 0.000 0.000 0.271 41 L C -0.005 176.792 176.870 -0.121 0.000 1.183 41 L CA -0.852 53.915 54.840 -0.121 0.000 0.933 41 L CB 0.034 42.032 42.059 -0.102 0.000 1.199 41 L HN 0.251 nan 8.230 nan 0.000 0.487 42 D N 2.689 123.044 120.400 -0.075 0.000 2.277 42 D HA 0.246 4.886 4.640 0.000 0.000 0.250 42 D C -0.821 175.474 176.300 -0.008 0.000 1.032 42 D CA -0.617 53.357 54.000 -0.044 0.000 0.947 42 D CB 1.211 41.996 40.800 -0.025 0.000 1.159 42 D HN 0.448 nan 8.370 nan 0.000 0.460 43 S N 1.544 117.252 115.700 0.014 0.000 2.475 43 S HA 0.363 4.833 4.470 0.000 0.000 0.249 43 S C -2.419 172.220 174.600 0.065 0.000 1.298 43 S CA -0.969 57.253 58.200 0.037 0.000 1.125 43 S CB 0.730 63.939 63.200 0.015 0.000 1.054 43 S HN 0.387 nan 8.310 nan 0.000 0.484 44 P HA 0.083 nan 4.420 nan 0.000 0.267 44 P C -0.674 176.751 177.300 0.208 0.000 1.195 44 P CA 0.219 63.454 63.100 0.225 0.000 0.773 44 P CB 0.371 32.269 31.700 0.330 0.000 0.837 45 I N 2.209 122.868 120.570 0.148 0.000 2.468 45 I HA 0.403 4.573 4.170 0.000 0.000 0.284 45 I C -0.554 175.553 176.117 -0.016 0.000 1.038 45 I CA -0.531 60.685 61.300 -0.140 0.000 1.083 45 I CB 0.909 38.796 38.000 -0.188 0.000 1.223 45 I HN 0.479 nan 8.210 nan 0.000 0.443 46 W N 5.318 126.467 121.300 -0.252 0.000 2.799 46 W HA 0.829 5.489 4.660 0.000 0.000 0.349 46 W C -1.854 174.501 176.519 -0.273 0.000 1.100 46 W CA -0.965 56.289 57.345 -0.151 0.000 1.174 46 W CB 0.534 29.966 29.460 -0.046 0.000 1.427 46 W HN 0.047 nan 8.180 nan 0.000 0.547 47 F N 1.310 121.385 119.950 0.208 0.000 2.575 47 F HA 0.776 5.303 4.527 0.000 0.000 0.330 47 F C 0.353 176.270 175.800 0.196 0.000 1.056 47 F CA -0.961 57.106 58.000 0.112 0.000 0.964 47 F CB 2.328 41.328 39.000 -0.000 0.000 1.258 47 F HN 0.380 nan 8.300 nan 0.000 0.484 48 S N -0.136 115.778 115.700 0.355 0.000 2.579 48 S HA 0.892 5.362 4.470 0.000 0.000 0.272 48 S C -0.936 173.787 174.600 0.205 0.000 1.141 48 S CA -0.750 57.619 58.200 0.281 0.000 0.843 48 S CB 2.021 65.454 63.200 0.388 0.000 1.122 48 S HN 0.827 nan 8.310 nan 0.000 0.468 49 A N 0.584 123.528 122.820 0.207 0.000 2.470 49 A HA 0.891 5.211 4.320 0.000 0.000 0.271 49 A C 1.216 178.936 177.584 0.227 0.000 1.269 49 A CA -0.175 52.013 52.037 0.251 0.000 0.828 49 A CB -0.168 19.101 19.000 0.447 0.000 1.374 49 A HN 0.932 nan 8.150 nan 0.000 0.454 50 G N 0.129 109.054 108.800 0.209 0.000 2.421 50 G HA2 -0.244 3.716 3.960 0.000 0.000 0.216 50 G HA3 -0.244 3.716 3.960 0.000 0.000 0.216 50 G C 1.287 176.260 174.900 0.123 0.000 1.171 50 G CA 1.286 46.458 45.100 0.120 0.000 0.775 50 G HN 0.761 nan 8.290 nan 0.000 0.543 51 N N 1.305 120.101 118.700 0.159 0.000 2.272 51 N HA -0.081 4.659 4.740 0.000 0.000 0.185 51 N C 1.868 177.477 175.510 0.165 0.000 1.014 51 N CA 2.001 55.130 53.050 0.132 0.000 0.870 51 N CB -0.275 38.295 38.487 0.139 0.000 0.975 51 N HN 0.518 nan 8.380 nan 0.000 0.433 52 G N -1.013 107.912 108.800 0.208 0.000 2.218 52 G HA2 -0.218 3.742 3.960 0.000 0.000 0.216 52 G HA3 -0.218 3.742 3.960 0.000 0.000 0.216 52 G C 0.019 175.021 174.900 0.170 0.000 0.994 52 G CA 0.312 45.510 45.100 0.163 0.000 0.637 52 G HN 0.430 nan 8.290 nan 0.000 0.505 53 S N 0.861 116.702 115.700 0.236 0.000 2.568 53 S HA 0.564 5.034 4.470 0.000 0.000 0.282 53 S C 0.705 175.352 174.600 0.078 0.000 1.338 53 S CA 0.380 58.681 58.200 0.167 0.000 1.045 53 S CB 1.450 64.802 63.200 0.253 0.000 0.873 53 S HN 1.568 nan 8.310 nan 0.000 0.516 54 A N 2.967 125.811 122.820 0.040 0.000 2.309 54 A HA 0.600 4.920 4.320 0.000 0.000 0.298 54 A C -0.414 177.150 177.584 -0.034 0.000 1.165 54 A CA -0.631 51.438 52.037 0.053 0.000 0.821 54 A CB 0.053 19.096 19.000 0.072 0.000 1.102 54 A HN 0.795 nan 8.150 nan 0.000 0.500 55 L N 2.891 124.108 121.223 -0.011 0.000 2.280 55 L HA 0.272 4.612 4.340 0.000 0.000 0.287 55 L C -0.736 176.130 176.870 -0.006 0.000 1.023 55 L CA -0.959 53.812 54.840 -0.116 0.000 0.819 55 L CB 1.182 43.098 42.059 -0.238 0.000 1.212 55 L HN 0.605 nan 8.230 nan 0.000 0.420 56 D N 2.956 123.333 120.400 -0.039 0.000 2.488 56 D HA 0.373 5.013 4.640 0.000 0.000 0.238 56 D C 0.063 176.347 176.300 -0.028 0.000 1.138 56 D CA 0.460 54.460 54.000 0.000 0.000 0.873 56 D CB 1.428 42.215 40.800 -0.021 0.000 1.183 56 D HN 0.620 nan 8.370 nan 0.000 0.458 57 A N 1.737 124.577 122.820 0.034 0.000 2.532 57 A HA 0.663 4.983 4.320 0.000 0.000 0.290 57 A C -1.475 176.106 177.584 -0.004 0.000 1.143 57 A CA -0.800 51.219 52.037 -0.030 0.000 0.728 57 A CB 1.259 20.314 19.000 0.092 0.000 1.317 57 A HN 0.408 nan 8.150 nan 0.000 0.414 58 F N 1.605 121.382 119.950 -0.289 0.000 2.411 58 F HA 0.552 5.079 4.527 0.000 0.000 0.352 58 F C 0.752 176.432 175.800 -0.199 0.000 1.123 58 F CA 0.058 57.906 58.000 -0.254 0.000 1.044 58 F CB 1.558 40.377 39.000 -0.302 0.000 1.135 58 F HN 0.700 nan 8.300 nan 0.000 0.461 59 T N 1.901 116.062 114.554 -0.655 0.000 2.934 59 T HA 0.310 4.660 4.350 0.000 0.000 0.283 59 T C 0.029 174.363 174.700 -0.609 0.000 1.005 59 T CA -0.210 61.664 62.100 -0.376 0.000 1.041 59 T CB 1.243 69.993 68.868 -0.195 0.000 1.042 59 T HN 0.633 nan 8.240 nan 0.000 0.505 60 Y N 0.564 120.839 120.300 -0.042 0.000 2.442 60 Y HA 0.492 5.042 4.550 0.000 0.000 0.250 60 Y C 1.686 177.600 175.900 0.023 0.000 1.113 60 Y CA 0.214 58.342 58.100 0.046 0.000 1.273 60 Y CB 0.208 38.758 38.460 0.150 0.000 1.138 60 Y HN 1.335 nan 8.280 nan 0.000 0.522 61 G N 1.011 109.887 108.800 0.127 0.000 2.690 61 G HA2 -0.154 3.806 3.960 0.000 0.000 0.686 61 G HA3 -0.154 3.806 3.960 0.000 0.000 0.686 61 G C -3.062 171.923 174.900 0.141 0.000 1.277 61 G CA -1.502 43.654 45.100 0.093 0.000 0.799 61 G HN -0.101 nan 8.290 nan 0.000 0.613 62 P HA 0.360 nan 4.420 nan 0.000 0.264 62 P C -0.200 177.294 177.300 0.324 0.000 1.229 62 P CA 0.342 63.561 63.100 0.199 0.000 0.780 62 P CB 0.865 32.632 31.700 0.111 0.000 0.808 63 S N 5.606 121.488 115.700 0.303 0.000 2.509 63 S HA 0.484 4.954 4.470 0.000 0.000 0.297 63 S C -2.448 172.218 174.600 0.110 0.000 1.118 63 S CA -1.558 56.782 58.200 0.235 0.000 1.074 63 S CB 0.727 63.994 63.200 0.111 0.000 1.038 63 S HN 0.246 nan 8.310 nan 0.000 0.498 64 P HA 0.170 nan 4.420 nan 0.000 0.264 64 P C -0.740 176.273 177.300 -0.477 0.000 1.229 64 P CA 0.008 62.584 63.100 -0.872 0.000 0.780 64 P CB -0.056 31.222 31.700 -0.703 0.000 0.808 65 A N 3.472 126.008 122.820 -0.473 0.000 2.425 65 A HA 0.138 4.458 4.320 0.000 0.000 0.242 65 A C 1.902 179.344 177.584 -0.237 0.000 1.077 65 A CA 0.245 52.132 52.037 -0.250 0.000 0.781 65 A CB -0.242 18.656 19.000 -0.170 0.000 1.020 65 A HN 0.495 nan 8.150 nan 0.000 0.494 66 T N -0.231 114.235 114.554 -0.146 0.000 2.881 66 T HA -0.143 4.207 4.350 0.000 0.000 0.270 66 T C 1.300 175.935 174.700 -0.109 0.000 1.068 66 T CA 2.066 64.096 62.100 -0.118 0.000 1.131 66 T CB -0.537 68.284 68.868 -0.078 0.000 0.871 66 T HN 0.836 nan 8.240 nan 0.000 0.479 67 D N -0.605 119.733 120.400 -0.104 0.000 2.249 67 D HA 0.178 4.818 4.640 0.000 0.000 0.205 67 D C 1.689 177.933 176.300 -0.094 0.000 0.962 67 D CA 1.351 55.303 54.000 -0.080 0.000 0.860 67 D CB -0.526 40.241 40.800 -0.056 0.000 0.955 67 D HN 0.574 nan 8.370 nan 0.000 0.505 68 G N -0.878 107.831 108.800 -0.153 0.000 2.901 68 G HA2 -0.186 3.774 3.960 0.000 0.000 0.194 68 G HA3 -0.186 3.774 3.960 0.000 0.000 0.194 68 G C 0.517 175.285 174.900 -0.221 0.000 1.020 68 G CA 0.309 45.309 45.100 -0.167 0.000 0.787 68 G HN 0.589 nan 8.290 nan 0.000 0.477 69 T N -0.571 113.888 114.554 -0.157 0.000 2.889 69 T HA 0.547 4.897 4.350 0.000 0.000 0.340 69 T C -0.748 173.790 174.700 -0.269 0.000 1.145 69 T CA 0.391 62.461 62.100 -0.049 0.000 0.986 69 T CB 0.453 69.349 68.868 0.047 0.000 1.461 69 T HN 0.314 nan 8.240 nan 0.000 0.541 70 W N -0.072 121.237 121.300 0.014 0.000 3.033 70 W HA 0.551 5.211 4.660 0.000 0.000 0.336 70 W C -0.696 175.835 176.519 0.019 0.000 1.173 70 W CA -0.621 56.734 57.345 0.016 0.000 1.185 70 W CB 1.553 31.021 29.460 0.015 0.000 1.425 70 W HN 0.773 nan 8.180 nan 0.000 0.536 71 T N 0.019 114.721 114.554 0.246 0.000 2.971 71 T HA 0.453 4.803 4.350 0.000 0.000 0.304 71 T C -1.272 173.519 174.700 0.150 0.000 1.038 71 T CA -0.780 61.411 62.100 0.152 0.000 1.007 71 T CB 1.725 70.643 68.868 0.083 0.000 1.055 71 T HN 0.280 nan 8.240 nan 0.000 0.451 72 N N 1.690 120.460 118.700 0.116 0.000 2.405 72 N HA 0.704 5.444 4.740 0.000 0.000 0.299 72 N C -1.380 174.192 175.510 0.103 0.000 1.075 72 N CA -0.927 52.189 53.050 0.110 0.000 0.884 72 N CB 1.496 40.031 38.487 0.080 0.000 1.194 72 N HN 0.719 nan 8.380 nan 0.000 0.491 73 L N 1.689 123.008 121.223 0.159 0.000 2.333 73 L HA 0.935 5.275 4.340 0.000 0.000 0.263 73 L C -1.322 175.760 176.870 0.354 0.000 1.014 73 L CA -0.652 54.314 54.840 0.211 0.000 0.820 73 L CB 1.867 44.017 42.059 0.150 0.000 1.352 73 L HN 0.701 nan 8.230 nan 0.000 0.421 74 A N 2.080 125.138 122.820 0.397 0.000 2.530 74 A HA 0.546 4.866 4.320 0.000 0.000 0.297 74 A C -1.635 176.244 177.584 0.491 0.000 1.059 74 A CA -0.635 51.662 52.037 0.433 0.000 0.782 74 A CB 0.574 19.743 19.000 0.281 0.000 1.301 74 A HN 0.924 nan 8.150 nan 0.000 0.394 75 H N 1.875 121.195 119.070 0.417 0.000 2.533 75 H HA 0.848 5.404 4.556 0.000 0.000 0.343 75 H C -1.859 173.488 175.328 0.032 0.000 1.160 75 H CA -1.018 55.175 56.048 0.243 0.000 1.218 75 H CB 1.813 31.753 29.762 0.296 0.000 1.566 75 H HN 0.713 nan 8.280 nan 0.000 0.522 76 L N 1.870 122.956 121.223 -0.229 0.000 2.409 76 L HA 0.367 4.707 4.340 0.000 0.000 0.272 76 L C -0.742 176.023 176.870 -0.175 0.000 0.980 76 L CA -0.296 54.279 54.840 -0.442 0.000 0.826 76 L CB 2.102 43.616 42.059 -0.908 0.000 1.268 76 L HN 0.732 nan 8.230 nan 0.000 0.407 77 S N 4.566 120.185 115.700 -0.134 0.000 2.475 77 S HA 0.874 5.344 4.470 0.000 0.000 0.298 77 S C -1.145 173.403 174.600 -0.086 0.000 1.119 77 S CA -0.478 57.699 58.200 -0.038 0.000 1.085 77 S CB 0.926 64.144 63.200 0.031 0.000 1.028 77 S HN 0.706 nan 8.310 nan 0.000 0.489 78 L N 5.791 126.983 121.223 -0.052 0.000 2.482 78 L HA 0.636 4.976 4.340 0.000 0.000 0.263 78 L C -2.820 174.053 176.870 0.005 0.000 0.957 78 L CA -1.592 53.222 54.840 -0.043 0.000 0.836 78 L CB 2.099 44.123 42.059 -0.059 0.000 1.324 78 L HN 0.410 nan 8.230 nan 0.000 0.406 79 P HA 0.056 nan 4.420 nan 0.000 0.264 79 P C 0.160 177.492 177.300 0.054 0.000 1.183 79 P CA 0.299 63.424 63.100 0.042 0.000 0.763 79 P CB 0.792 32.528 31.700 0.060 0.000 0.807 80 S N 2.346 118.070 115.700 0.040 0.000 2.603 80 S HA -0.078 4.392 4.470 0.000 0.000 0.229 80 S C 1.167 175.795 174.600 0.045 0.000 0.972 80 S CA 0.581 58.805 58.200 0.040 0.000 0.935 80 S CB -0.516 62.701 63.200 0.028 0.000 0.769 80 S HN 0.484 nan 8.310 nan 0.000 0.536 81 E N 0.105 120.336 120.200 0.051 0.000 2.489 81 E HA 0.115 4.465 4.350 0.000 0.000 0.204 81 E C 0.411 177.047 176.600 0.059 0.000 1.006 81 E CA 0.097 56.524 56.400 0.045 0.000 0.936 81 E CB -0.237 29.484 29.700 0.035 0.000 1.002 81 E HN 0.597 nan 8.360 nan 0.000 0.488 82 E N 1.189 121.450 120.200 0.102 0.000 2.499 82 E HA 0.081 4.431 4.350 0.000 0.000 0.199 82 E C 1.218 177.942 176.600 0.207 0.000 1.016 82 E CA -0.134 56.359 56.400 0.155 0.000 0.933 82 E CB 0.110 29.980 29.700 0.283 0.000 1.050 82 E HN 0.105 nan 8.360 nan 0.000 0.462 83 L N -0.887 120.416 121.223 0.135 0.000 2.093 83 L HA 0.030 4.370 4.340 0.000 0.000 0.208 83 L C 2.289 179.217 176.870 0.097 0.000 1.085 83 L CA 1.785 56.707 54.840 0.136 0.000 0.755 83 L CB -1.041 41.070 42.059 0.086 0.000 0.904 83 L HN -0.007 nan 8.230 nan 0.000 0.435 84 A N -0.607 122.231 122.820 0.030 0.000 2.119 84 A HA 0.003 4.323 4.320 0.000 0.000 0.216 84 A C 2.313 179.837 177.584 -0.100 0.000 1.152 84 A CA 1.244 53.274 52.037 -0.010 0.000 0.708 84 A CB -0.699 18.292 19.000 -0.016 0.000 0.805 84 A HN 0.485 nan 8.150 nan 0.000 0.460 85 S N -1.901 113.666 115.700 -0.221 0.000 2.561 85 S HA -0.023 4.447 4.470 0.000 0.000 0.225 85 S C 0.090 174.180 174.600 -0.849 0.000 0.977 85 S CA 0.308 58.158 58.200 -0.584 0.000 0.926 85 S CB -0.330 62.407 63.200 -0.773 0.000 0.769 85 S HN 0.824 nan 8.310 nan 0.000 0.533 86 W N 1.722 123.028 121.300 0.009 0.000 1.408 86 W HA 0.411 5.071 4.660 -0.000 0.000 0.292 86 W C -0.045 176.471 176.519 -0.006 0.000 0.873 86 W CA -0.662 56.687 57.345 0.007 0.000 2.325 86 W CB 0.216 29.680 29.460 0.006 0.000 1.280 86 W HN 0.029 nan 8.180 nan 0.000 0.508 87 E N 2.265 122.530 120.200 0.108 0.000 2.197 87 E HA 0.354 4.704 4.350 0.000 0.000 0.281 87 E C -2.115 174.477 176.600 -0.012 0.000 0.995 87 E CA -1.844 54.582 56.400 0.043 0.000 0.808 87 E CB 1.972 31.706 29.700 0.057 0.000 1.093 87 E HN -0.147 nan 8.360 nan 0.000 0.394 88 P HA 0.276 nan 4.420 nan 0.000 0.306 88 P C -1.320 175.958 177.300 -0.037 0.000 1.309 88 P CA -0.733 62.242 63.100 -0.207 0.000 0.759 88 P CB 0.612 31.997 31.700 -0.526 0.000 1.314 89 L N -0.206 120.998 121.223 -0.031 0.000 2.346 89 L HA 0.528 4.868 4.340 0.000 0.000 0.276 89 L C -1.119 175.755 176.870 0.006 0.000 1.006 89 L CA -0.579 54.282 54.840 0.034 0.000 0.817 89 L CB 1.645 43.733 42.059 0.048 0.000 1.272 89 L HN 0.023 nan 8.230 nan 0.000 0.421 90 V N 3.239 123.164 119.914 0.019 0.000 2.769 90 V HA 0.521 4.641 4.120 0.000 0.000 0.312 90 V C -0.615 175.323 176.094 -0.261 0.000 1.061 90 V CA -0.779 61.439 62.300 -0.136 0.000 0.931 90 V CB 1.792 33.516 31.823 -0.165 0.000 1.010 90 V HN 0.923 nan 8.190 nan 0.000 0.433 91 c N 4.496 122.792 118.600 -0.508 0.000 2.417 91 c HA 0.748 5.318 4.570 0.000 0.000 0.324 91 c C -0.512 172.958 174.090 -1.033 0.000 1.240 91 c CA -0.178 55.709 56.329 -0.737 0.000 1.632 91 c CB 0.156 42.356 42.510 -0.516 0.000 2.241 91 c HN 0.986 nan 8.230 nan 0.000 0.499 92 H N 2.495 121.013 119.070 -0.920 0.000 2.747 92 H HA 0.659 5.215 4.556 0.000 0.000 0.371 92 H C -0.111 174.412 175.328 -1.341 0.000 1.161 92 H CA -0.230 55.160 56.048 -1.096 0.000 1.167 92 H CB 2.290 31.203 29.762 -1.416 0.000 1.732 92 H HN 0.739 nan 8.280 nan 0.000 0.544 93 T N -0.308 113.752 114.554 -0.824 0.000 2.647 93 T HA 0.590 4.940 4.350 0.000 0.000 0.295 93 T C -0.207 174.390 174.700 -0.171 0.000 1.126 93 T CA 0.485 62.258 62.100 -0.545 0.000 1.040 93 T CB 1.599 70.279 68.868 -0.314 0.000 1.472 93 T HN 1.071 nan 8.240 nan 0.000 0.500 94 G N 1.121 109.918 108.800 -0.005 0.000 2.582 94 G HA2 -0.061 3.899 3.960 0.000 0.000 0.222 94 G HA3 -0.061 3.899 3.960 0.000 0.000 0.222 94 G C -2.396 172.606 174.900 0.169 0.000 1.311 94 G CA -0.065 45.080 45.100 0.074 0.000 0.915 94 G HN 0.668 nan 8.290 nan 0.000 0.528 95 P HA 0.147 nan 4.420 nan 0.000 0.216 95 P C 1.451 178.736 177.300 -0.024 0.000 1.153 95 P CA 2.512 65.631 63.100 0.032 0.000 0.844 95 P CB -0.091 31.618 31.700 0.016 0.000 0.787 96 G N -0.621 108.172 108.800 -0.012 0.000 2.246 96 G HA2 -0.078 3.882 3.960 0.000 0.000 0.273 96 G HA3 -0.078 3.882 3.960 0.000 0.000 0.273 96 G C 0.748 175.625 174.900 -0.038 0.000 1.055 96 G CA 0.360 45.445 45.100 -0.025 0.000 0.851 96 G HN 0.552 nan 8.290 nan 0.000 0.500 97 A N -1.831 120.966 122.820 -0.038 0.000 3.420 97 A HA -0.264 4.056 4.320 0.000 0.000 0.269 97 A C 1.471 179.022 177.584 -0.055 0.000 1.122 97 A CA 2.454 54.469 52.037 -0.038 0.000 1.023 97 A CB -1.610 17.372 19.000 -0.029 0.000 1.099 97 A HN 1.691 nan 8.150 nan 0.000 0.860 98 E N -1.146 118.993 120.200 -0.101 0.000 2.427 98 E HA 0.302 4.652 4.350 0.000 0.000 0.196 98 E C 1.797 178.272 176.600 -0.208 0.000 1.028 98 E CA 2.006 58.295 56.400 -0.184 0.000 0.864 98 E CB -0.378 29.137 29.700 -0.309 0.000 0.813 98 E HN 1.822 nan 8.360 nan 0.000 0.514 99 G N -0.640 108.092 108.800 -0.113 0.000 2.284 99 G HA2 -0.324 3.636 3.960 0.000 0.000 0.230 99 G HA3 -0.324 3.636 3.960 0.000 0.000 0.230 99 G C 0.237 175.175 174.900 0.064 0.000 1.021 99 G CA 0.627 45.724 45.100 -0.005 0.000 0.619 99 G HN 0.646 nan 8.290 nan 0.000 0.510 100 H N -0.741 118.355 119.070 0.044 0.000 2.959 100 H HA 0.819 5.375 4.556 0.000 0.000 0.296 100 H C 0.032 175.411 175.328 0.085 0.000 1.421 100 H CA -0.093 55.990 56.048 0.059 0.000 1.206 100 H CB 0.716 30.509 29.762 0.052 0.000 1.891 100 H HN 0.673 nan 8.280 nan 0.000 0.573 101 S N -0.764 115.122 115.700 0.309 0.000 2.578 101 S HA 0.807 5.277 4.470 0.000 0.000 0.283 101 S C 0.143 174.894 174.600 0.252 0.000 1.195 101 S CA -0.495 57.856 58.200 0.251 0.000 1.050 101 S CB 1.230 64.652 63.200 0.370 0.000 1.012 101 S HN 1.039 nan 8.310 nan 0.000 0.511 102 R N 0.605 121.158 120.500 0.088 0.000 2.474 102 R HA 0.830 5.170 4.340 0.000 0.000 0.295 102 R C 0.034 176.295 176.300 -0.065 0.000 0.980 102 R CA -0.562 55.567 56.100 0.048 0.000 0.934 102 R CB 0.915 31.213 30.300 -0.002 0.000 1.101 102 R HN 0.980 nan 8.270 nan 0.000 0.469 103 S N -0.041 115.621 115.700 -0.064 0.000 2.568 103 S HA 0.729 5.199 4.470 0.000 0.000 0.293 103 S C 0.189 174.656 174.600 -0.222 0.000 1.089 103 S CA 0.197 58.282 58.200 -0.192 0.000 0.945 103 S CB 1.572 64.729 63.200 -0.072 0.000 1.077 103 S HN 1.195 nan 8.310 nan 0.000 0.485 104 T N 1.110 115.476 114.554 -0.313 0.000 2.897 104 T HA 0.525 4.875 4.350 0.000 0.000 0.278 104 T C -0.412 174.193 174.700 -0.158 0.000 0.981 104 T CA -0.801 61.154 62.100 -0.242 0.000 0.973 104 T CB 0.515 69.219 68.868 -0.274 0.000 1.092 104 T HN 0.667 nan 8.240 nan 0.000 0.543 105 Q N 1.493 121.235 119.800 -0.096 0.000 2.288 105 Q HA 0.282 4.622 4.340 0.000 0.000 0.258 105 Q C -2.373 173.594 176.000 -0.054 0.000 0.957 105 Q CA -1.808 53.967 55.803 -0.047 0.000 0.919 105 Q CB 0.314 29.051 28.738 -0.002 0.000 1.185 105 Q HN 0.445 nan 8.270 nan 0.000 0.408 106 P HA -0.066 nan 4.420 nan 0.000 0.262 106 P C -0.736 176.505 177.300 -0.098 0.000 1.199 106 P CA 0.799 63.845 63.100 -0.091 0.000 0.763 106 P CB 0.402 32.035 31.700 -0.112 0.000 0.790 107 M N 3.694 123.247 119.600 -0.078 0.000 2.146 107 M HA 0.160 4.640 4.480 0.000 0.000 0.357 107 M C 0.751 177.007 176.300 -0.074 0.000 1.261 107 M CA -0.125 55.159 55.300 -0.026 0.000 1.106 107 M CB 0.437 33.043 32.600 0.010 0.000 1.612 107 M HN 0.397 nan 8.290 nan 0.000 0.470 108 H N 3.149 122.238 119.070 0.032 0.000 2.547 108 H HA 0.495 5.051 4.556 0.000 0.000 0.362 108 H C -0.950 174.398 175.328 0.034 0.000 1.181 108 H CA -0.107 55.962 56.048 0.034 0.000 1.376 108 H CB 1.122 30.899 29.762 0.026 0.000 1.488 108 H HN 0.412 nan 8.280 nan 0.000 0.583 109 L N 0.822 122.141 121.223 0.161 0.000 2.381 109 L HA 0.478 4.819 4.340 0.000 0.000 0.268 109 L C 0.516 177.437 176.870 0.086 0.000 0.997 109 L CA -0.317 54.583 54.840 0.100 0.000 0.818 109 L CB 1.706 43.812 42.059 0.079 0.000 1.310 109 L HN 0.785 nan 8.230 nan 0.000 0.416 110 S N 0.000 115.736 115.700 0.060 0.000 2.498 110 S HA 0.000 4.470 4.470 0.000 0.000 0.327 110 S CA 0.000 58.232 58.200 0.053 0.000 1.107 110 S CB 0.000 63.225 63.200 0.041 0.000 0.593 110 S HN 0.000 nan 8.310 nan 0.000 0.517