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 1v5l_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGNVV LPGPAPWGFR LSGGIDFNQP LVITRITPGS KAAAANLCPG DATA SEQUENCE DVILAIDGFG TESMTHADAQ DRIKAASYQL CLKIDRAETR LWSPQVSSGP DATA SEQUENCE SSG 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 3.952 3.960 -0.013 0.000 0.244 1 G C 0.000 174.895 174.900 -0.008 0.000 0.946 1 G CA 0.000 45.094 45.100 -0.011 0.000 0.502 2 S N -1.173 114.522 115.700 -0.008 0.000 2.748 2 S HA 0.119 4.586 4.470 -0.005 0.000 0.241 2 S C 1.995 176.592 174.600 -0.006 0.000 1.064 2 S CA 0.279 58.475 58.200 -0.006 0.000 0.892 2 S CB 0.714 63.911 63.200 -0.005 0.000 0.810 2 S HN 0.052 8.357 8.310 -0.009 0.000 0.555 3 S N 2.820 118.516 115.700 -0.007 0.000 2.365 3 S HA -0.112 4.355 4.470 -0.005 0.000 0.225 3 S C -0.028 174.568 174.600 -0.007 0.000 1.039 3 S CA 1.357 59.553 58.200 -0.007 0.000 1.033 3 S CB 0.295 63.490 63.200 -0.009 0.000 0.887 3 S HN 0.083 8.388 8.310 -0.008 0.000 0.447 4 G N -2.314 106.480 108.800 -0.009 0.000 2.488 4 G HA2 0.090 4.046 3.960 -0.006 0.000 0.301 4 G HA3 0.090 4.044 3.960 -0.010 0.000 0.301 4 G C -1.710 173.183 174.900 -0.012 0.000 1.339 4 G CA -0.549 44.546 45.100 -0.009 0.000 0.803 4 G HN -0.603 7.680 8.290 -0.011 0.000 0.482 5 S N 1.557 117.250 115.700 -0.012 0.000 3.940 5 S HA 0.056 4.517 4.470 -0.015 0.000 0.210 5 S C -0.600 173.987 174.600 -0.022 0.000 1.419 5 S CA -0.323 57.868 58.200 -0.015 0.000 0.912 5 S CB -0.559 62.634 63.200 -0.011 0.000 1.489 5 S HN 0.363 8.667 8.310 -0.010 0.000 0.469 6 S N 4.082 119.767 115.700 -0.026 0.000 2.485 6 S HA 0.011 4.460 4.470 -0.036 0.000 0.312 6 S C 0.508 175.084 174.600 -0.041 0.000 1.102 6 S CA -0.264 57.916 58.200 -0.034 0.000 1.066 6 S CB -0.031 63.148 63.200 -0.035 0.000 1.102 6 S HN -0.465 7.789 8.310 -0.023 0.043 0.519 7 G N 6.901 115.673 108.800 -0.046 0.000 2.530 7 G HA2 0.185 4.118 3.960 -0.045 0.000 0.313 7 G HA3 0.185 4.114 3.960 -0.052 0.000 0.313 7 G C -1.729 173.128 174.900 -0.071 0.000 0.971 7 G CA -0.951 44.117 45.100 -0.053 0.000 1.237 7 G HN 0.000 8.263 8.290 -0.045 0.000 0.446 8 N N 5.531 124.190 118.700 -0.068 0.000 2.518 8 N HA -0.152 4.529 4.740 -0.098 0.000 0.266 8 N C -1.375 174.078 175.510 -0.094 0.000 1.196 8 N CA 0.021 53.021 53.050 -0.084 0.000 0.947 8 N CB 0.874 39.319 38.487 -0.070 0.000 1.098 8 N HN -0.368 7.978 8.380 -0.056 0.000 0.450 9 V N 2.133 121.971 119.914 -0.126 0.000 2.559 9 V HA 0.245 4.300 4.120 -0.108 0.000 0.289 9 V C -1.954 174.036 176.094 -0.173 0.000 1.036 9 V CA -0.683 61.531 62.300 -0.144 0.000 0.887 9 V CB 1.954 33.667 31.823 -0.182 0.000 1.022 9 V HN -0.127 7.979 8.190 -0.141 0.000 0.442 10 V N 6.661 126.501 119.914 -0.122 0.000 2.294 10 V HA 0.463 4.708 4.120 -0.179 -0.232 0.272 10 V C -0.322 175.733 176.094 -0.065 0.000 1.027 10 V CA -1.084 61.147 62.300 -0.114 0.000 0.823 10 V CB 0.258 32.046 31.823 -0.058 0.000 1.030 10 V HN -0.007 8.131 8.190 -0.087 0.000 0.457 11 L N 7.440 128.595 121.223 -0.114 0.000 2.326 11 L HA 0.407 4.790 4.340 0.073 0.000 0.278 11 L C -1.852 175.182 176.870 0.274 0.000 1.092 11 L CA -3.045 51.823 54.840 0.048 0.000 0.810 11 L CB -0.049 42.024 42.059 0.023 0.000 1.153 11 L HN 0.289 8.364 8.230 -0.260 0.000 0.439 12 P HA 0.031 4.634 4.420 0.305 0.000 0.271 12 P C -0.858 176.694 177.300 0.420 0.000 1.226 12 P CA -0.233 63.062 63.100 0.325 0.000 0.765 12 P CB 0.217 32.029 31.700 0.188 0.000 0.835 13 G N 2.852 111.884 108.800 0.387 0.000 3.107 13 G HA2 0.442 4.151 3.960 -0.418 0.000 0.232 13 G HA3 0.442 4.364 3.960 -0.117 -0.032 0.232 13 G C -2.364 172.514 174.900 -0.037 0.000 1.339 13 G CA -1.913 43.153 45.100 -0.058 0.000 1.033 13 G HN 0.173 8.711 8.290 0.412 0.000 0.567 14 P HA -0.035 4.194 4.420 -0.319 0.000 0.288 14 P C -0.720 176.094 177.300 -0.809 0.000 1.291 14 P CA -0.680 62.204 63.100 -0.359 0.000 0.766 14 P CB 1.101 32.703 31.700 -0.164 0.000 1.242 15 A N -2.080 120.153 122.820 -0.977 0.000 2.366 15 A HA 0.040 3.367 4.320 -1.655 0.000 0.250 15 A C -1.171 176.111 177.584 -0.503 0.000 1.099 15 A CA -1.010 50.388 52.037 -1.065 0.000 0.794 15 A CB -1.032 17.511 19.000 -0.760 0.000 1.056 15 A HN 0.136 7.882 8.150 -0.673 0.000 0.499 16 P HA 0.046 4.195 4.420 -0.452 0.000 0.273 16 P C -0.954 176.084 177.300 -0.437 0.000 1.250 16 P CA -0.304 62.561 63.100 -0.391 0.000 0.793 16 P CB 0.809 32.408 31.700 -0.168 0.000 1.011 17 W N -1.184 120.139 121.300 0.038 0.000 2.728 17 W HA 0.155 4.885 4.660 0.116 0.000 0.270 17 W C 0.130 176.721 176.519 0.121 0.000 1.150 17 W CA 0.394 57.818 57.345 0.132 0.000 1.518 17 W CB 1.038 30.699 29.460 0.336 0.000 1.069 17 W HN 0.115 8.291 8.180 -0.007 0.000 0.590 18 G N -5.141 103.831 108.800 0.287 0.000 2.260 18 G HA2 -0.235 3.781 3.960 0.093 0.000 0.179 18 G HA3 -0.235 3.841 3.960 0.193 0.000 0.179 18 G C -1.912 173.108 174.900 0.200 0.000 1.002 18 G CA -0.382 44.827 45.100 0.181 0.000 0.677 18 G HN -0.359 8.065 8.290 0.223 0.000 0.486 19 F N -1.560 118.476 119.950 0.143 0.000 2.432 19 F HA 0.961 5.676 4.527 0.065 -0.149 0.329 19 F C -1.679 174.168 175.800 0.079 0.000 1.076 19 F CA -2.029 56.023 58.000 0.085 0.000 1.018 19 F CB 2.125 41.155 39.000 0.050 0.000 1.201 19 F HN -0.791 7.732 8.300 0.372 0.000 0.489 20 R N -0.311 120.219 120.500 0.050 0.000 2.810 20 R HA 0.450 4.648 4.340 -0.236 0.000 0.245 20 R C -1.603 174.766 176.300 0.114 0.000 1.168 20 R CA -2.900 53.170 56.100 -0.050 0.000 1.096 20 R CB 2.316 32.628 30.300 0.019 0.000 1.259 20 R HN 0.062 8.470 8.270 0.230 0.000 0.518 21 L N -4.156 117.120 121.223 0.089 0.000 2.393 21 L HA 1.023 5.697 4.340 0.242 -0.188 0.260 21 L C -0.606 176.437 176.870 0.288 0.000 1.002 21 L CA -1.387 53.577 54.840 0.207 0.000 0.818 21 L CB 2.659 44.799 42.059 0.136 0.000 1.369 21 L HN -0.045 8.208 8.230 0.038 0.000 0.412 22 S N -0.750 115.110 115.700 0.267 0.000 2.536 22 S HA 0.277 4.736 4.470 -0.019 0.000 0.271 22 S C -1.358 173.236 174.600 -0.010 0.000 1.134 22 S CA -1.254 56.988 58.200 0.071 0.000 0.897 22 S CB 2.196 65.397 63.200 0.003 0.000 1.094 22 S HN 0.622 9.076 8.310 0.241 0.000 0.473 23 G N 4.791 113.423 108.800 -0.280 0.000 2.508 23 G HA2 -0.330 3.495 3.960 -0.224 0.000 0.220 23 G HA3 -0.330 3.779 3.960 -0.020 -0.162 0.220 23 G C -2.222 172.711 174.900 0.054 0.000 1.287 23 G CA -0.334 44.681 45.100 -0.143 0.000 0.916 23 G HN 0.095 8.056 8.290 -0.548 0.000 0.574 24 G N -2.469 106.460 108.800 0.215 0.000 2.329 24 G HA2 -0.039 4.084 3.960 0.272 0.000 0.308 24 G HA3 -0.039 4.196 3.960 0.459 0.000 0.308 24 G C -0.200 174.814 174.900 0.190 0.000 1.587 24 G CA -0.429 44.853 45.100 0.304 0.000 0.978 24 G HN -0.212 8.026 8.290 0.146 0.139 0.685 25 I N -3.270 117.370 120.570 0.116 0.000 2.567 25 I HA -0.393 3.806 4.170 0.048 0.000 0.257 25 I C 0.163 176.281 176.117 0.001 0.000 1.184 25 I CA 2.525 63.854 61.300 0.049 0.000 1.451 25 I CB -0.312 37.706 38.000 0.030 0.000 1.089 25 I HN 0.367 8.653 8.210 0.127 0.000 0.441 26 D N -1.007 119.364 120.400 -0.048 0.000 2.183 26 D HA -0.212 4.336 4.640 -0.153 0.000 0.205 26 D C 0.029 176.161 176.300 -0.280 0.000 0.962 26 D CA 2.002 55.873 54.000 -0.216 0.000 0.849 26 D CB -0.463 40.111 40.800 -0.377 0.000 0.978 26 D HN -0.045 8.287 8.370 0.008 0.042 0.488 27 F N -2.093 117.851 119.950 -0.011 0.000 2.731 27 F HA 0.065 4.576 4.527 -0.027 0.000 0.304 27 F C -0.587 175.194 175.800 -0.031 0.000 1.133 27 F CA -0.146 57.836 58.000 -0.030 0.000 1.380 27 F CB -0.098 38.866 39.000 -0.060 0.000 1.079 27 F HN -0.356 7.893 8.300 0.074 0.095 0.550 28 N N -2.651 116.102 118.700 0.088 0.000 2.747 28 N HA -0.327 4.425 4.740 0.021 0.000 0.249 28 N C -1.134 174.405 175.510 0.049 0.000 1.107 28 N CA 1.555 54.632 53.050 0.045 0.000 0.707 28 N CB -1.853 36.648 38.487 0.025 0.000 1.054 28 N HN -0.197 8.005 8.380 0.044 0.204 0.555 29 Q N -3.123 116.724 119.800 0.078 0.000 2.379 29 Q HA 0.502 4.853 4.340 0.019 0.000 0.278 29 Q C -2.372 173.663 176.000 0.058 0.000 1.068 29 Q CA -2.693 53.139 55.803 0.048 0.000 0.816 29 Q CB 3.713 32.472 28.738 0.034 0.000 1.387 29 Q HN -0.103 8.217 8.270 0.117 0.020 0.413 30 P HA 0.069 4.518 4.420 0.047 0.000 0.271 30 P C -1.301 176.038 177.300 0.065 0.000 1.216 30 P CA -0.333 62.792 63.100 0.042 0.000 0.776 30 P CB 0.932 32.643 31.700 0.018 0.000 0.881 31 L N 2.728 124.004 121.223 0.089 0.000 2.454 31 L HA 0.185 4.844 4.340 0.169 -0.217 0.284 31 L C 0.349 177.278 176.870 0.097 0.000 1.139 31 L CA -0.156 54.762 54.840 0.130 0.000 0.911 31 L CB -1.258 40.888 42.059 0.145 0.000 1.262 31 L HN 0.357 8.634 8.230 0.078 0.000 0.453 32 V N -0.822 119.147 119.914 0.093 0.000 3.193 32 V HA 0.982 5.314 4.120 0.056 -0.178 0.320 32 V C -0.960 175.201 176.094 0.112 0.000 1.112 32 V CA -3.647 58.697 62.300 0.073 0.000 1.026 32 V CB 3.374 35.222 31.823 0.043 0.000 1.128 32 V HN 0.698 8.943 8.190 0.093 0.000 0.452 33 I N -0.801 119.831 120.570 0.104 0.000 2.428 33 I HA 0.134 4.601 4.170 0.220 -0.165 0.289 33 I C 0.328 176.506 176.117 0.102 0.000 1.019 33 I CA 0.173 61.563 61.300 0.149 0.000 1.351 33 I CB 0.689 38.778 38.000 0.148 0.000 1.412 33 I HN -0.394 7.857 8.210 0.069 0.000 0.513 34 T N 3.600 118.215 114.554 0.102 0.000 2.976 34 T HA -0.139 4.238 4.350 0.044 0.000 0.257 34 T C 0.051 174.783 174.700 0.054 0.000 1.051 34 T CA 1.252 63.387 62.100 0.060 0.000 1.141 34 T CB 1.102 69.997 68.868 0.045 0.000 0.881 34 T HN 0.022 8.211 8.240 0.128 0.128 0.461 35 R N -0.740 119.803 120.500 0.072 0.000 2.664 35 R HA 0.211 4.585 4.340 0.055 0.000 0.266 35 R C -2.800 173.555 176.300 0.092 0.000 1.046 35 R CA -0.804 55.334 56.100 0.063 0.000 0.885 35 R CB 2.978 33.303 30.300 0.042 0.000 1.254 35 R HN -0.549 7.778 8.270 0.094 0.000 0.465 36 I N 2.313 122.932 120.570 0.082 0.000 2.509 36 I HA 0.311 4.565 4.170 0.141 0.000 0.293 36 I C 0.484 176.648 176.117 0.078 0.000 1.020 36 I CA -3.097 58.263 61.300 0.100 0.000 1.088 36 I CB 2.389 40.440 38.000 0.086 0.000 1.267 36 I HN 0.331 8.578 8.210 0.062 0.000 0.430 37 T N 9.963 124.571 114.554 0.090 0.000 2.793 37 T HA 0.120 4.502 4.350 0.054 0.000 0.289 37 T C -1.783 172.952 174.700 0.057 0.000 0.956 37 T CA -0.246 61.895 62.100 0.069 0.000 1.177 37 T CB -0.193 68.722 68.868 0.077 0.000 0.897 37 T HN 0.004 8.317 8.240 0.121 0.000 0.533 38 P HA -0.120 4.321 4.420 0.035 0.000 0.269 38 P C 0.067 177.387 177.300 0.033 0.000 1.252 38 P CA 0.165 63.286 63.100 0.035 0.000 0.780 38 P CB -0.588 31.128 31.700 0.027 0.000 0.829 39 G N 5.290 114.111 108.800 0.034 0.000 2.546 39 G HA2 -0.354 3.624 3.960 0.030 0.000 0.285 39 G HA3 -0.354 3.622 3.960 0.026 0.000 0.285 39 G C -1.567 173.355 174.900 0.037 0.000 1.105 39 G CA 0.141 45.260 45.100 0.031 0.000 1.189 39 G HN 0.316 8.627 8.290 0.035 0.000 0.534 40 S N -1.959 113.770 115.700 0.047 0.000 2.683 40 S HA 0.110 4.609 4.470 0.048 0.000 0.269 40 S C -0.576 174.067 174.600 0.073 0.000 1.165 40 S CA -1.064 57.170 58.200 0.057 0.000 0.840 40 S CB 0.981 64.218 63.200 0.062 0.000 1.169 40 S HN -0.360 7.979 8.310 0.048 0.000 0.490 41 K N -0.049 120.406 120.400 0.092 0.000 2.281 41 K HA -0.319 4.059 4.320 0.096 0.000 0.203 41 K C 0.547 177.228 176.600 0.134 0.000 1.046 41 K CA 3.060 59.418 56.287 0.118 0.000 0.938 41 K CB -0.303 32.292 32.500 0.158 0.000 0.737 41 K HN 0.434 8.735 8.250 0.086 0.000 0.458 42 A N -2.143 120.763 122.820 0.144 0.000 1.823 42 A HA -0.061 4.362 4.320 0.172 0.000 0.214 42 A C 2.299 179.936 177.584 0.089 0.000 1.225 42 A CA 2.228 54.355 52.037 0.151 0.000 0.604 42 A CB -0.386 18.725 19.000 0.186 0.000 0.878 42 A HN -0.434 7.751 8.150 0.134 0.046 0.450 43 A N -0.203 122.662 122.820 0.076 0.000 1.902 43 A HA -0.262 4.085 4.320 0.045 0.000 0.217 43 A C 1.920 179.527 177.584 0.038 0.000 1.181 43 A CA 2.443 54.510 52.037 0.050 0.000 0.623 43 A CB -0.389 18.638 19.000 0.045 0.000 0.818 43 A HN -0.438 7.762 8.150 0.083 0.000 0.443 44 A N -3.147 119.700 122.820 0.043 0.000 2.186 44 A HA -0.250 4.087 4.320 0.028 0.000 0.219 44 A C 0.423 178.024 177.584 0.028 0.000 1.159 44 A CA 1.925 53.983 52.037 0.035 0.000 0.680 44 A CB -0.467 18.557 19.000 0.041 0.000 0.787 44 A HN 0.368 8.451 8.150 0.054 0.099 0.467 45 A N -4.233 118.604 122.820 0.028 0.000 2.415 45 A HA 0.003 4.328 4.320 0.009 0.000 0.248 45 A C -1.100 176.477 177.584 -0.011 0.000 1.299 45 A CA -0.935 51.107 52.037 0.008 0.000 0.899 45 A CB 0.439 19.442 19.000 0.005 0.000 0.997 45 A HN -0.626 7.346 8.150 0.039 0.201 0.506 46 N N -4.342 114.357 118.700 -0.002 0.000 2.776 46 N HA -0.427 4.312 4.740 -0.001 0.000 0.249 46 N C -1.238 174.261 175.510 -0.017 0.000 1.111 46 N CA 1.048 54.093 53.050 -0.008 0.000 0.711 46 N CB -2.685 35.792 38.487 -0.016 0.000 1.065 46 N HN 0.089 8.293 8.380 0.009 0.182 0.556 47 L N -2.402 118.816 121.223 -0.008 0.000 2.350 47 L HA 0.087 4.402 4.340 -0.041 0.000 0.275 47 L C -0.563 176.314 176.870 0.011 0.000 1.099 47 L CA -0.245 54.587 54.840 -0.013 0.000 0.808 47 L CB 1.311 43.370 42.059 0.001 0.000 1.149 47 L HN -0.800 7.418 8.230 0.006 0.016 0.442 48 C N 2.659 121.964 119.300 0.009 0.000 2.985 48 C HA 0.350 4.829 4.460 0.031 0.000 0.332 48 C C -2.395 172.613 174.990 0.029 0.000 1.164 48 C CA -3.263 55.768 59.018 0.021 0.000 1.347 48 C CB 3.573 31.319 27.740 0.011 0.000 1.764 48 C HN 0.441 8.666 8.230 -0.008 0.000 0.489 49 P HA -0.080 4.491 4.420 0.060 -0.115 0.268 49 P C -1.137 176.181 177.300 0.030 0.000 1.282 49 P CA 0.909 64.035 63.100 0.044 0.000 0.880 49 P CB -1.411 30.314 31.700 0.042 0.000 0.971 50 G N 4.429 113.246 108.800 0.028 0.000 3.509 50 G HA2 -0.194 3.778 3.960 0.020 0.000 0.220 50 G HA3 -0.194 3.776 3.960 0.016 0.000 0.220 50 G C -1.125 173.783 174.900 0.012 0.000 0.951 50 G CA 0.327 45.438 45.100 0.019 0.000 0.844 50 G HN -0.157 8.154 8.290 0.034 0.000 0.568 51 D N 2.501 122.904 120.400 0.005 0.000 2.378 51 D HA 0.041 4.676 4.640 -0.010 0.000 0.238 51 D C -1.480 174.816 176.300 -0.006 0.000 1.180 51 D CA 2.121 56.115 54.000 -0.010 0.000 0.895 51 D CB 1.246 42.027 40.800 -0.032 0.000 1.192 51 D HN -0.673 7.702 8.370 0.008 0.000 0.438 52 V N 0.487 120.393 119.914 -0.014 0.000 2.370 52 V HA 0.088 4.212 4.120 0.007 0.000 0.279 52 V C -0.451 175.629 176.094 -0.022 0.000 1.029 52 V CA -0.837 61.459 62.300 -0.007 0.000 0.870 52 V CB 0.716 32.536 31.823 -0.005 0.000 0.984 52 V HN -0.120 8.195 8.190 -0.019 -0.136 0.451 53 I N 8.270 128.833 120.570 -0.011 0.000 2.357 53 I HA -0.173 3.956 4.170 -0.068 0.000 0.300 53 I C 0.134 176.241 176.117 -0.017 0.000 1.159 53 I CA -0.088 61.194 61.300 -0.030 0.000 1.339 53 I CB -2.834 35.162 38.000 -0.008 0.000 1.458 53 I HN 0.584 8.691 8.210 0.012 0.110 0.577 54 L N 5.893 127.098 121.223 -0.031 0.000 2.056 54 L HA -0.224 4.111 4.340 -0.008 0.000 0.207 54 L C -0.380 176.481 176.870 -0.015 0.000 1.078 54 L CA 2.562 57.390 54.840 -0.021 0.000 0.749 54 L CB 0.473 42.514 42.059 -0.030 0.000 0.901 54 L HN 0.406 8.608 8.230 -0.047 0.000 0.433 55 A N -6.758 116.041 122.820 -0.035 0.000 2.520 55 A HA 0.396 4.799 4.320 0.013 -0.075 0.298 55 A C -2.520 175.033 177.584 -0.052 0.000 1.051 55 A CA -1.117 50.906 52.037 -0.023 0.000 0.690 55 A CB 2.948 21.926 19.000 -0.036 0.000 1.281 55 A HN -0.780 7.335 8.150 -0.058 0.000 0.402 56 I N 1.836 122.404 120.570 -0.003 0.000 2.359 56 I HA 0.139 4.251 4.170 -0.097 0.000 0.294 56 I C -0.343 175.757 176.117 -0.028 0.000 0.987 56 I CA -0.686 60.601 61.300 -0.022 0.000 1.225 56 I CB 1.936 39.962 38.000 0.042 0.000 1.366 56 I HN 0.562 8.722 8.210 0.057 0.084 0.466 57 D N 7.423 127.740 120.400 -0.139 0.000 2.702 57 D HA -0.381 4.235 4.640 -0.252 -0.127 0.233 57 D C 0.430 176.431 176.300 -0.498 0.000 1.164 57 D CA 0.847 54.722 54.000 -0.209 0.000 0.638 57 D CB -1.029 39.759 40.800 -0.020 0.000 1.041 57 D HN 0.775 9.034 8.370 -0.186 0.000 0.422 58 G N -4.666 103.867 108.800 -0.445 0.000 2.176 58 G HA2 -0.434 3.313 3.960 -0.355 0.000 0.252 58 G HA3 -0.434 3.109 3.960 -0.696 0.000 0.252 58 G C -1.278 173.166 174.900 -0.759 0.000 1.024 58 G CA 0.332 45.081 45.100 -0.584 0.000 0.755 58 G HN -0.202 7.903 8.290 -0.295 0.008 0.507 59 F N 0.351 120.272 119.950 -0.048 0.000 2.659 59 F HA 0.211 4.720 4.527 -0.029 0.000 0.342 59 F C -0.381 175.400 175.800 -0.030 0.000 1.168 59 F CA -2.534 55.446 58.000 -0.034 0.000 1.003 59 F CB 1.268 40.251 39.000 -0.028 0.000 1.267 59 F HN -0.383 7.676 8.300 -0.142 0.156 0.463 60 G N 1.960 110.842 108.800 0.136 0.000 2.568 60 G HA2 -0.186 3.956 3.960 0.039 0.000 0.231 60 G HA3 -0.186 3.808 3.960 0.056 0.000 0.231 60 G C -0.125 174.819 174.900 0.075 0.000 1.261 60 G CA 0.352 45.495 45.100 0.071 0.000 0.855 60 G HN 0.392 8.764 8.290 0.136 0.000 0.576 61 T N -1.335 113.248 114.554 0.049 0.000 3.240 61 T HA 0.188 4.569 4.350 0.051 0.000 0.248 61 T C 1.031 175.751 174.700 0.034 0.000 0.929 61 T CA -1.183 60.945 62.100 0.046 0.000 0.939 61 T CB 0.570 69.467 68.868 0.049 0.000 1.114 61 T HN -0.300 7.961 8.240 0.036 0.000 0.558 62 E N 0.251 120.467 120.200 0.028 0.000 2.106 62 E HA -0.147 4.212 4.350 0.015 0.000 0.192 62 E C 0.770 177.376 176.600 0.010 0.000 0.984 62 E CA 2.192 58.602 56.400 0.017 0.000 0.806 62 E CB -0.574 29.135 29.700 0.014 0.000 0.750 62 E HN 0.161 8.457 8.360 0.034 0.085 0.458 63 S N -2.332 113.373 115.700 0.009 0.000 2.843 63 S HA 0.109 4.577 4.470 -0.003 0.000 0.249 63 S C -1.714 172.887 174.600 0.001 0.000 1.047 63 S CA -0.746 57.453 58.200 -0.001 0.000 1.042 63 S CB 0.282 63.477 63.200 -0.010 0.000 0.936 63 S HN 0.042 8.360 8.310 0.013 0.000 0.531 64 M N 2.858 122.468 119.600 0.016 0.000 2.044 64 M HA 0.242 4.729 4.480 0.011 0.000 0.333 64 M C -0.990 175.337 176.300 0.044 0.000 1.004 64 M CA -0.762 54.552 55.300 0.024 0.000 0.954 64 M CB 1.779 34.398 32.600 0.032 0.000 1.468 64 M HN -0.920 7.210 8.290 0.023 0.174 0.414 65 T N 4.815 119.392 114.554 0.039 0.000 2.788 65 T HA 0.089 4.490 4.350 0.085 0.000 0.287 65 T C 0.184 174.970 174.700 0.143 0.000 1.007 65 T CA -1.051 61.093 62.100 0.074 0.000 1.005 65 T CB 2.093 70.971 68.868 0.015 0.000 1.012 65 T HN -0.247 8.202 8.240 0.020 -0.197 0.530 66 H N 3.489 122.641 119.070 0.138 0.000 2.289 66 H HA -0.521 4.121 4.556 0.142 0.000 0.294 66 H C 1.443 176.846 175.328 0.125 0.000 1.095 66 H CA 5.334 61.488 56.048 0.177 0.000 1.256 66 H CB 0.126 30.085 29.762 0.330 0.000 1.359 66 H HN 0.271 8.919 8.280 0.354 -0.155 0.487 67 A N -3.220 119.710 122.820 0.183 0.000 1.940 67 A HA -0.319 4.043 4.320 0.069 0.000 0.219 67 A C 2.200 179.796 177.584 0.021 0.000 1.176 67 A CA 2.844 54.930 52.037 0.082 0.000 0.631 67 A CB -0.871 18.182 19.000 0.088 0.000 0.814 67 A HN -0.019 8.286 8.150 0.259 0.000 0.446 68 D N -1.295 119.120 120.400 0.026 0.000 2.117 68 D HA -0.254 4.389 4.640 0.006 0.000 0.198 68 D C 2.128 178.430 176.300 0.003 0.000 0.982 68 D CA 2.876 56.883 54.000 0.011 0.000 0.828 68 D CB -0.156 40.651 40.800 0.012 0.000 0.967 68 D HN -0.768 7.521 8.370 0.048 0.110 0.464 69 A N -0.189 122.627 122.820 -0.007 0.000 1.948 69 A HA -0.326 4.009 4.320 0.025 0.000 0.220 69 A C 2.088 179.661 177.584 -0.017 0.000 1.177 69 A CA 2.843 54.874 52.037 -0.011 0.000 0.636 69 A CB -0.679 18.294 19.000 -0.045 0.000 0.815 69 A HN 0.207 8.278 8.150 0.001 0.079 0.449 70 Q N -3.737 116.029 119.800 -0.057 0.000 2.170 70 Q HA -0.306 4.009 4.340 -0.041 0.000 0.203 70 Q C 2.379 178.384 176.000 0.007 0.000 0.976 70 Q CA 3.058 58.838 55.803 -0.038 0.000 0.858 70 Q CB -0.360 28.347 28.738 -0.053 0.000 0.907 70 Q HN -0.460 7.745 8.270 -0.082 0.016 0.433 71 D N -1.837 118.569 120.400 0.010 0.000 2.354 71 D HA -0.032 4.621 4.640 0.023 0.000 0.209 71 D C 1.572 177.892 176.300 0.034 0.000 1.015 71 D CA 1.367 55.378 54.000 0.020 0.000 0.867 71 D CB 0.386 41.191 40.800 0.008 0.000 0.933 71 D HN -0.287 7.947 8.370 0.001 0.137 0.520 72 R N -1.995 118.531 120.500 0.042 0.000 2.237 72 R HA 0.022 4.392 4.340 0.050 0.000 0.195 72 R C 1.471 177.835 176.300 0.108 0.000 0.956 72 R CA 0.628 56.765 56.100 0.062 0.000 1.029 72 R CB 0.697 31.029 30.300 0.053 0.000 0.972 72 R HN -0.217 7.896 8.270 0.033 0.177 0.493 73 I N -2.176 118.467 120.570 0.121 0.000 2.494 73 I HA -0.241 4.036 4.170 0.179 0.000 0.250 73 I C 1.931 178.226 176.117 0.297 0.000 1.112 73 I CA 2.918 64.339 61.300 0.201 0.000 1.438 73 I CB 0.468 38.593 38.000 0.208 0.000 1.111 73 I HN 0.269 8.441 8.210 0.089 0.092 0.431 74 K N 0.557 121.072 120.400 0.191 0.000 2.148 74 K HA -0.233 4.202 4.320 0.192 0.000 0.204 74 K C 0.677 177.359 176.600 0.137 0.000 1.050 74 K CA 2.711 59.090 56.287 0.154 0.000 0.942 74 K CB -0.321 32.221 32.500 0.069 0.000 0.724 74 K HN -0.593 7.735 8.250 0.129 0.000 0.446 75 A N -1.386 121.505 122.820 0.119 0.000 2.327 75 A HA 0.167 4.536 4.320 0.082 0.000 0.228 75 A C -0.322 177.339 177.584 0.129 0.000 1.275 75 A CA -0.866 51.229 52.037 0.097 0.000 0.875 75 A CB -0.402 18.636 19.000 0.062 0.000 0.925 75 A HN -0.262 7.939 8.150 0.110 0.015 0.493 76 A N -0.900 122.037 122.820 0.195 0.000 2.281 76 A HA -0.045 4.369 4.320 0.156 0.000 0.271 76 A C -0.206 177.475 177.584 0.162 0.000 1.196 76 A CA 0.102 52.261 52.037 0.203 0.000 0.807 76 A CB 0.551 19.731 19.000 0.301 0.000 1.138 76 A HN -0.701 7.385 8.150 0.240 0.209 0.506 77 S N -2.081 113.664 115.700 0.075 0.000 2.758 77 S HA 0.226 4.711 4.470 0.026 0.000 0.292 77 S C 1.351 175.946 174.600 -0.008 0.000 1.131 77 S CA -1.144 57.013 58.200 -0.071 0.000 0.997 77 S CB 1.647 64.612 63.200 -0.392 0.000 1.111 77 S HN 0.099 8.432 8.310 0.038 0.000 0.552 78 Y N -2.650 117.752 120.300 0.169 0.000 2.271 78 Y HA -0.392 4.228 4.550 0.117 0.000 0.284 78 Y C -1.306 174.761 175.900 0.280 0.000 1.189 78 Y CA 1.836 60.031 58.100 0.159 0.000 1.229 78 Y CB -0.863 37.654 38.460 0.095 0.000 0.973 78 Y HN 0.258 8.507 8.280 -0.052 0.000 0.537 79 Q N -4.284 115.533 119.800 0.027 0.000 2.305 79 Q HA 0.497 5.268 4.340 0.481 -0.143 0.271 79 Q C -1.383 174.564 176.000 -0.089 0.000 1.046 79 Q CA -2.673 53.229 55.803 0.165 0.000 0.798 79 Q CB 3.432 32.247 28.738 0.128 0.000 1.286 79 Q HN -0.750 7.140 8.270 -0.540 0.056 0.435 80 L N 3.057 124.039 121.223 -0.401 0.000 2.265 80 L HA 0.290 4.381 4.340 -0.415 0.000 0.288 80 L C -1.714 174.877 176.870 -0.465 0.000 1.058 80 L CA -0.424 54.014 54.840 -0.671 0.000 0.809 80 L CB 2.137 43.269 42.059 -1.546 0.000 1.179 80 L HN 0.022 7.971 8.230 -0.469 0.000 0.429 81 C N 7.860 126.956 119.300 -0.340 0.000 2.146 81 C HA 0.255 4.737 4.460 -0.258 -0.177 0.338 81 C C -1.408 173.415 174.990 -0.280 0.000 1.074 81 C CA -0.959 57.892 59.018 -0.277 0.000 1.527 81 C CB -0.820 26.779 27.740 -0.236 0.000 1.915 81 C HN 0.807 8.850 8.230 -0.311 0.000 0.453 82 L N 4.551 125.587 121.223 -0.312 0.000 2.264 82 L HA 0.494 4.856 4.340 -0.249 -0.172 0.289 82 L C -0.580 176.162 176.870 -0.213 0.000 1.044 82 L CA -1.208 53.458 54.840 -0.291 0.000 0.807 82 L CB 0.748 42.552 42.059 -0.424 0.000 1.192 82 L HN 0.533 8.559 8.230 -0.339 0.000 0.425 83 K N 6.253 126.556 120.400 -0.162 0.000 2.263 83 K HA 0.255 4.661 4.320 -0.122 -0.158 0.282 83 K C -0.501 176.039 176.600 -0.100 0.000 1.089 83 K CA -0.902 55.313 56.287 -0.121 0.000 0.907 83 K CB 0.886 33.327 32.500 -0.099 0.000 1.148 83 K HN 0.069 8.226 8.250 -0.154 0.000 0.470 84 I N 2.195 122.707 120.570 -0.097 0.000 2.797 84 I HA 0.841 5.225 4.170 -0.073 -0.258 0.310 84 I C 0.143 176.229 176.117 -0.052 0.000 0.990 84 I CA -1.832 59.422 61.300 -0.076 0.000 1.228 84 I CB 2.199 40.151 38.000 -0.080 0.000 1.406 84 I HN 0.568 8.716 8.210 -0.104 0.000 0.534 85 D N 1.704 122.082 120.400 -0.037 0.000 2.350 85 D HA -0.037 4.587 4.640 -0.027 0.000 0.213 85 D C 0.641 176.928 176.300 -0.021 0.000 1.031 85 D CA -0.541 53.443 54.000 -0.026 0.000 0.861 85 D CB 0.650 41.439 40.800 -0.017 0.000 0.926 85 D HN -0.168 8.181 8.370 -0.036 0.000 0.520 86 R N -3.275 117.211 120.500 -0.025 0.000 3.301 86 R HA -0.418 4.034 4.340 -0.020 -0.125 0.249 86 R C -1.341 174.953 176.300 -0.009 0.000 0.964 86 R CA 1.034 57.123 56.100 -0.019 0.000 0.653 86 R CB -2.393 27.894 30.300 -0.021 0.000 1.043 86 R HN -0.088 8.109 8.270 -0.032 0.054 0.454 87 A N -0.929 121.888 122.820 -0.005 0.000 2.923 87 A HA 0.357 4.680 4.320 0.005 0.000 0.343 87 A C -0.360 177.229 177.584 0.009 0.000 1.199 87 A CA -1.558 50.481 52.037 0.004 0.000 0.878 87 A CB -0.175 18.828 19.000 0.006 0.000 1.104 87 A HN 0.054 8.510 8.150 -0.008 -0.311 0.483 88 E N 3.429 123.634 120.200 0.008 0.000 2.086 88 E HA -0.390 3.966 4.350 0.010 0.000 0.200 88 E C 0.492 177.105 176.600 0.021 0.000 1.012 88 E CA 2.690 59.097 56.400 0.012 0.000 0.812 88 E CB -0.556 29.150 29.700 0.011 0.000 0.743 88 E HN 0.247 8.611 8.360 0.005 0.000 0.453 89 T N 2.073 116.643 114.554 0.026 0.000 3.500 89 T HA 0.025 4.400 4.350 0.042 0.000 0.244 89 T C -0.600 174.129 174.700 0.049 0.000 0.962 89 T CA -0.192 61.932 62.100 0.040 0.000 0.932 89 T CB -1.084 67.809 68.868 0.042 0.000 1.096 89 T HN 0.114 8.364 8.240 0.022 0.002 0.617 90 R N 0.840 121.361 120.500 0.035 0.000 4.624 90 R HA -0.054 4.305 4.340 0.031 0.000 0.214 90 R C -0.648 175.672 176.300 0.033 0.000 2.026 90 R CA 0.579 56.696 56.100 0.028 0.000 1.676 90 R CB -2.047 28.260 30.300 0.012 0.000 1.291 90 R HN -0.062 8.098 8.270 0.027 0.126 0.739 91 L N -0.479 120.786 121.223 0.070 0.000 2.356 91 L HA 0.067 4.435 4.340 0.048 0.000 0.193 91 L C 0.026 176.969 176.870 0.123 0.000 1.087 91 L CA 1.305 56.202 54.840 0.094 0.000 0.817 91 L CB 1.619 43.763 42.059 0.140 0.000 1.035 91 L HN 0.164 8.331 8.230 0.087 0.115 0.482 92 W N -0.781 120.520 121.300 0.002 0.000 2.128 92 W HA 0.134 4.795 4.660 0.003 0.000 0.356 92 W C -0.962 175.558 176.519 0.002 0.000 0.891 92 W CA -0.675 56.672 57.345 0.002 0.000 2.408 92 W CB 0.405 29.866 29.460 0.002 0.000 1.234 92 W HN -0.280 8.060 8.180 0.267 0.000 0.597 93 S N 2.755 118.542 115.700 0.145 0.000 2.488 93 S HA 0.061 4.612 4.470 0.134 0.000 0.278 93 S C -0.583 174.056 174.600 0.066 0.000 1.259 93 S CA -0.340 57.922 58.200 0.103 0.000 1.061 93 S CB 0.577 63.811 63.200 0.057 0.000 0.910 93 S HN -0.204 8.102 8.310 0.094 0.060 0.491 94 P HA -0.096 4.353 4.420 0.049 0.000 0.221 94 P C -1.030 176.287 177.300 0.029 0.000 1.150 94 P CA 1.221 64.359 63.100 0.063 0.000 0.800 94 P CB 0.345 32.096 31.700 0.084 0.000 0.787 95 Q N -1.630 118.186 119.800 0.028 0.000 2.814 95 Q HA 0.268 4.614 4.340 0.010 0.000 0.283 95 Q C -2.172 173.833 176.000 0.010 0.000 1.071 95 Q CA -1.122 54.690 55.803 0.015 0.000 0.849 95 Q CB 2.748 31.496 28.738 0.016 0.000 1.437 95 Q HN -0.544 7.717 8.270 0.039 0.032 0.492 96 V N -1.072 118.844 119.914 0.004 0.000 3.036 96 V HA 0.168 4.289 4.120 0.003 0.000 0.280 96 V C -1.871 174.221 176.094 -0.003 0.000 1.497 96 V CA -0.479 61.822 62.300 0.000 0.000 0.982 96 V CB 3.401 35.221 31.823 -0.004 0.000 1.171 96 V HN 0.164 8.356 8.190 0.004 0.000 0.444 97 S N 5.276 120.972 115.700 -0.006 0.000 3.361 97 S HA -0.215 4.250 4.470 -0.009 0.000 0.396 97 S C 0.514 175.108 174.600 -0.011 0.000 1.165 97 S CA 1.443 59.637 58.200 -0.010 0.000 1.192 97 S CB 0.351 63.542 63.200 -0.016 0.000 0.843 97 S HN 0.401 8.707 8.310 -0.006 0.000 0.528 98 S N 9.259 124.954 115.700 -0.009 0.000 2.336 98 S HA -0.136 4.330 4.470 -0.006 0.000 0.214 98 S C 0.226 174.819 174.600 -0.011 0.000 1.032 98 S CA 1.902 60.097 58.200 -0.008 0.000 1.001 98 S CB 0.527 63.724 63.200 -0.005 0.000 0.953 98 S HN 0.288 8.594 8.310 -0.007 0.000 0.430 99 G N 2.397 111.189 108.800 -0.013 0.000 2.392 99 G HA2 -0.103 3.846 3.960 -0.019 0.000 0.290 99 G HA3 -0.103 3.843 3.960 -0.023 0.000 0.290 99 G C -2.109 172.783 174.900 -0.014 0.000 1.032 99 G CA -0.326 44.763 45.100 -0.018 0.000 1.269 99 G HN -0.130 8.152 8.290 -0.012 0.000 0.511 100 P HA 0.083 4.502 4.420 -0.002 0.000 0.275 100 P C -1.346 175.951 177.300 -0.006 0.000 1.270 100 P CA -0.661 62.437 63.100 -0.005 0.000 0.791 100 P CB 0.705 32.403 31.700 -0.003 0.000 1.089 101 S N -2.433 113.268 115.700 0.001 0.000 2.561 101 S HA 0.034 4.503 4.470 -0.002 0.000 0.292 101 S C -0.813 173.794 174.600 0.011 0.000 1.107 101 S CA -0.247 57.955 58.200 0.003 0.000 0.969 101 S CB 0.915 64.116 63.200 0.002 0.000 1.150 101 S HN -0.317 7.995 8.310 0.004 0.000 0.451 102 S N 2.818 118.523 115.700 0.009 0.000 2.576 102 S HA 0.142 4.619 4.470 0.012 0.000 0.272 102 S C 0.637 175.249 174.600 0.020 0.000 1.352 102 S CA 0.305 58.513 58.200 0.012 0.000 1.021 102 S CB 0.567 63.772 63.200 0.009 0.000 0.887 102 S HN 0.175 8.488 8.310 0.005 0.000 0.542 103 G N 0.000 108.812 108.800 0.020 0.000 5.446 103 G HA2 0.000 nan 3.960 nan 0.000 0.244 103 G HA3 0.000 3.976 3.960 0.027 0.000 0.244 103 G CA 0.000 45.115 45.100 0.026 0.000 0.502 103 G HN 0.000 8.299 8.290 0.015 0.000 0.925