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 2dk2_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGDPE VMAKVKVLFV RNLATTVTEE ILEKSFSEFG KLERVKKLKD DATA SEQUENCE YAFVHFEDRG AAVKAMDEMN GKEIEGEEIE IVLAKPPDKK RSGPSSG 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 3.962 3.960 0.004 0.000 0.244 1 G C 0.000 174.902 174.900 0.004 0.000 0.946 1 G CA 0.000 45.102 45.100 0.004 0.000 0.502 2 S N 1.892 117.594 115.700 0.004 0.000 2.617 2 S HA 0.485 4.956 4.470 0.003 0.000 0.283 2 S C -0.761 173.841 174.600 0.003 0.000 1.189 2 S CA -0.216 57.986 58.200 0.003 0.000 1.036 2 S CB 1.230 64.433 63.200 0.004 0.000 1.014 2 S HN -0.015 8.298 8.310 0.005 0.000 0.522 3 S N 0.349 116.050 115.700 0.002 0.000 2.694 3 S HA 0.295 4.766 4.470 0.001 0.000 0.273 3 S C -1.670 172.929 174.600 -0.000 0.000 1.180 3 S CA -0.053 58.148 58.200 0.001 0.000 0.864 3 S CB 0.925 64.126 63.200 0.001 0.000 1.198 3 S HN 0.259 8.570 8.310 0.002 0.000 0.499 4 G N 0.984 109.783 108.800 -0.002 0.000 2.433 4 G HA2 0.489 4.447 3.960 -0.002 0.000 0.306 4 G HA3 0.489 4.447 3.960 -0.002 0.000 0.306 4 G C -2.369 172.529 174.900 -0.004 0.000 1.627 4 G CA -0.212 44.886 45.100 -0.002 0.000 0.893 4 G HN 0.299 8.588 8.290 -0.002 0.000 0.648 5 S N 0.587 116.284 115.700 -0.005 0.000 2.587 5 S HA 0.413 4.879 4.470 -0.007 0.000 0.269 5 S C -1.931 172.666 174.600 -0.006 0.000 1.154 5 S CA 0.527 58.724 58.200 -0.006 0.000 0.824 5 S CB 1.260 64.457 63.200 -0.006 0.000 1.118 5 S HN 0.107 8.415 8.310 -0.004 0.000 0.462 6 S N 1.062 116.758 115.700 -0.007 0.000 2.586 6 S HA 0.125 4.591 4.470 -0.006 0.000 0.277 6 S C -0.565 174.030 174.600 -0.008 0.000 1.131 6 S CA 0.619 58.815 58.200 -0.007 0.000 0.848 6 S CB 0.831 64.028 63.200 -0.006 0.000 1.091 6 S HN -0.031 8.274 8.310 -0.008 0.000 0.453 7 G N 4.722 113.517 108.800 -0.007 0.000 2.603 7 G HA2 -0.201 3.754 3.960 -0.008 0.000 0.245 7 G HA3 -0.201 3.753 3.960 -0.009 0.000 0.245 7 G C -1.577 173.318 174.900 -0.008 0.000 1.195 7 G CA -0.217 44.878 45.100 -0.008 0.000 0.953 7 G HN 0.174 8.460 8.290 -0.006 0.000 0.566 8 D N 1.714 122.109 120.400 -0.009 0.000 2.547 8 D HA 0.405 5.040 4.640 -0.008 0.000 0.231 8 D C -1.434 174.859 176.300 -0.010 0.000 1.099 8 D CA -2.548 51.447 54.000 -0.009 0.000 0.901 8 D CB 2.304 43.099 40.800 -0.009 0.000 1.478 8 D HN -0.087 8.277 8.370 -0.010 0.000 0.471 9 P HA -0.123 4.290 4.420 -0.012 0.000 0.215 9 P C 0.916 178.209 177.300 -0.012 0.000 1.157 9 P CA 1.820 64.913 63.100 -0.011 0.000 0.859 9 P CB 0.869 32.563 31.700 -0.009 0.000 0.786 10 E N -1.012 119.182 120.200 -0.011 0.000 2.209 10 E HA -0.306 4.037 4.350 -0.011 0.000 0.196 10 E C 2.258 178.849 176.600 -0.014 0.000 0.993 10 E CA 2.842 59.236 56.400 -0.011 0.000 0.819 10 E CB -0.714 28.980 29.700 -0.009 0.000 0.745 10 E HN 0.491 8.845 8.360 -0.009 0.000 0.477 11 V N -0.046 119.859 119.914 -0.014 0.000 2.214 11 V HA -0.446 3.664 4.120 -0.016 0.000 0.247 11 V C 1.445 177.526 176.094 -0.020 0.000 1.051 11 V CA 3.298 65.588 62.300 -0.017 0.000 1.003 11 V CB -0.346 31.468 31.823 -0.016 0.000 0.635 11 V HN -0.211 7.835 8.190 -0.013 0.136 0.447 12 M N -3.509 116.078 119.600 -0.021 0.000 2.236 12 M HA -0.068 4.396 4.480 -0.027 0.000 0.266 12 M C 2.316 178.600 176.300 -0.028 0.000 1.070 12 M CA 1.071 56.355 55.300 -0.026 0.000 1.137 12 M CB -1.050 31.535 32.600 -0.025 0.000 1.378 12 M HN -0.645 7.633 8.290 -0.019 0.000 0.426 13 A N 0.287 123.092 122.820 -0.024 0.000 2.032 13 A HA -0.319 3.983 4.320 -0.030 0.000 0.221 13 A C 2.049 179.619 177.584 -0.022 0.000 1.165 13 A CA 3.114 55.137 52.037 -0.024 0.000 0.645 13 A CB -1.116 17.874 19.000 -0.018 0.000 0.807 13 A HN 0.490 8.628 8.150 -0.021 0.000 0.453 14 K N -3.111 117.277 120.400 -0.020 0.000 2.152 14 K HA -0.243 4.069 4.320 -0.013 0.000 0.206 14 K C 0.299 176.887 176.600 -0.021 0.000 1.048 14 K CA 1.341 57.617 56.287 -0.018 0.000 0.933 14 K CB 0.034 32.523 32.500 -0.018 0.000 0.721 14 K HN -0.497 7.707 8.250 -0.020 0.033 0.447 15 V N 0.476 120.372 119.914 -0.029 0.000 2.572 15 V HA -0.205 3.894 4.120 -0.034 0.000 0.291 15 V C -0.329 175.744 176.094 -0.036 0.000 1.039 15 V CA 0.996 63.275 62.300 -0.035 0.000 1.055 15 V CB 0.205 32.003 31.823 -0.041 0.000 0.969 15 V HN -0.240 7.785 8.190 -0.030 0.146 0.482 16 K N 3.400 123.781 120.400 -0.032 0.000 2.676 16 K HA 0.145 4.446 4.320 -0.032 0.000 0.205 16 K C -1.600 174.980 176.600 -0.034 0.000 1.084 16 K CA -0.598 55.678 56.287 -0.020 0.000 1.057 16 K CB 0.012 32.522 32.500 0.017 0.000 0.791 16 K HN 0.029 8.258 8.250 -0.034 0.000 0.484 17 V N -0.948 118.928 119.914 -0.062 0.000 2.760 17 V HA 0.276 4.337 4.120 -0.099 0.000 0.309 17 V C -2.079 174.000 176.094 -0.025 0.000 1.077 17 V CA -1.425 60.823 62.300 -0.087 0.000 0.910 17 V CB 3.052 34.781 31.823 -0.156 0.000 1.008 17 V HN -0.553 7.544 8.190 -0.055 0.060 0.424 18 L N 3.475 124.698 121.223 0.000 0.000 2.317 18 L HA 0.335 4.688 4.340 0.022 0.000 0.281 18 L C -0.960 175.995 176.870 0.142 0.000 1.024 18 L CA -1.003 53.849 54.840 0.020 0.000 0.810 18 L CB 1.715 43.724 42.059 -0.084 0.000 1.240 18 L HN 0.206 8.434 8.230 -0.003 0.000 0.427 19 F N 5.513 125.442 119.950 -0.034 0.000 2.293 19 F HA 0.313 4.817 4.527 -0.038 0.000 0.370 19 F C -1.292 174.478 175.800 -0.049 0.000 1.090 19 F CA -1.983 55.987 58.000 -0.051 0.000 1.133 19 F CB 1.271 40.223 39.000 -0.080 0.000 1.360 19 F HN 0.290 8.710 8.300 0.200 0.000 0.489 20 V N 9.303 129.034 119.914 -0.304 0.000 2.389 20 V HA 0.156 4.383 4.120 -0.117 -0.176 0.264 20 V C -0.871 175.002 176.094 -0.368 0.000 1.049 20 V CA 0.050 62.222 62.300 -0.214 0.000 0.932 20 V CB -0.280 31.534 31.823 -0.014 0.000 1.011 20 V HN -0.154 7.878 8.190 -0.263 0.000 0.475 21 R N 7.279 127.606 120.500 -0.288 0.000 2.691 21 R HA 0.139 4.335 4.340 -0.241 0.000 0.259 21 R C -1.237 175.010 176.300 -0.090 0.000 1.048 21 R CA -1.019 54.953 56.100 -0.213 0.000 1.086 21 R CB 2.971 33.185 30.300 -0.143 0.000 1.166 21 R HN 0.150 8.211 8.270 -0.189 0.095 0.526 22 N N -2.835 115.831 118.700 -0.056 0.000 2.568 22 N HA -0.339 4.381 4.740 -0.034 0.000 0.277 22 N C -1.881 173.602 175.510 -0.045 0.000 1.200 22 N CA 0.960 53.987 53.050 -0.038 0.000 0.702 22 N CB -1.213 37.262 38.487 -0.021 0.000 0.889 22 N HN 0.424 8.779 8.380 -0.043 0.000 0.546 23 L N -0.469 120.718 121.223 -0.059 0.000 2.397 23 L HA 0.162 4.477 4.340 -0.041 0.000 0.266 23 L C -0.776 176.067 176.870 -0.046 0.000 1.040 23 L CA -1.434 53.375 54.840 -0.053 0.000 0.800 23 L CB 2.080 44.098 42.059 -0.068 0.000 1.324 23 L HN -0.320 7.866 8.230 -0.072 0.000 0.469 24 A N -2.420 120.376 122.820 -0.040 0.000 2.312 24 A HA 0.297 4.597 4.320 -0.033 0.000 0.328 24 A C 0.271 177.833 177.584 -0.036 0.000 1.158 24 A CA -0.872 51.144 52.037 -0.034 0.000 0.821 24 A CB 1.804 20.787 19.000 -0.029 0.000 1.170 24 A HN -0.049 8.078 8.150 -0.038 0.000 0.490 25 T N 1.915 116.450 114.554 -0.032 0.000 3.054 25 T HA -0.165 4.163 4.350 -0.038 0.000 0.259 25 T C 1.115 175.800 174.700 -0.025 0.000 1.092 25 T CA 2.686 64.767 62.100 -0.032 0.000 1.121 25 T CB 0.086 68.937 68.868 -0.029 0.000 0.912 25 T HN 0.382 8.604 8.240 -0.029 0.000 0.489 26 T N -1.439 113.102 114.554 -0.022 0.000 3.014 26 T HA -0.057 4.283 4.350 -0.016 0.000 0.263 26 T C 0.131 174.820 174.700 -0.017 0.000 1.078 26 T CA 0.843 62.932 62.100 -0.018 0.000 1.135 26 T CB 0.396 69.254 68.868 -0.016 0.000 0.895 26 T HN -0.263 7.964 8.240 -0.023 0.000 0.480 27 V N -2.449 117.453 119.914 -0.020 0.000 3.237 27 V HA 0.044 4.154 4.120 -0.017 0.000 0.305 27 V C -1.429 174.656 176.094 -0.015 0.000 1.096 27 V CA -1.137 61.151 62.300 -0.019 0.000 1.130 27 V CB 1.027 32.836 31.823 -0.023 0.000 1.048 27 V HN -0.714 7.463 8.190 -0.023 0.000 0.484 28 T N -0.421 114.127 114.554 -0.009 0.000 2.916 28 T HA 0.192 4.538 4.350 -0.006 0.000 0.292 28 T C 0.583 175.287 174.700 0.006 0.000 1.064 28 T CA -2.327 59.771 62.100 -0.003 0.000 1.011 28 T CB 2.213 71.080 68.868 -0.002 0.000 1.152 28 T HN -0.190 8.044 8.240 -0.010 0.000 0.510 29 E N 2.701 122.909 120.200 0.012 0.000 2.219 29 E HA -0.397 3.975 4.350 0.037 0.000 0.198 29 E C 1.736 178.354 176.600 0.031 0.000 0.998 29 E CA 3.464 59.880 56.400 0.027 0.000 0.818 29 E CB -0.060 29.657 29.700 0.028 0.000 0.741 29 E HN 0.599 8.964 8.360 0.008 0.000 0.477 30 E N -1.035 119.176 120.200 0.019 0.000 2.028 30 E HA -0.276 4.087 4.350 0.022 0.000 0.191 30 E C 2.277 178.887 176.600 0.016 0.000 0.988 30 E CA 3.246 59.656 56.400 0.017 0.000 0.799 30 E CB -0.066 29.640 29.700 0.010 0.000 0.755 30 E HN -0.759 7.572 8.360 0.013 0.036 0.447 31 I N -0.500 120.074 120.570 0.006 0.000 2.163 31 I HA -0.488 3.677 4.170 -0.008 0.000 0.243 31 I C 1.969 178.077 176.117 -0.015 0.000 1.085 31 I CA 3.484 64.779 61.300 -0.008 0.000 1.347 31 I CB -0.138 37.851 38.000 -0.019 0.000 1.044 31 I HN -0.821 7.392 8.210 0.004 0.000 0.408 32 L N -2.055 119.172 121.223 0.005 0.000 2.131 32 L HA -0.388 3.909 4.340 -0.070 0.000 0.210 32 L C 2.568 179.511 176.870 0.122 0.000 1.092 32 L CA 3.323 58.183 54.840 0.032 0.000 0.759 32 L CB -0.586 41.533 42.059 0.101 0.000 0.903 32 L HN -0.424 7.814 8.230 0.013 0.000 0.435 33 E N -1.301 118.960 120.200 0.102 0.000 2.216 33 E HA -0.264 4.189 4.350 0.170 0.000 0.192 33 E C 2.467 179.127 176.600 0.099 0.000 0.988 33 E CA 2.923 59.391 56.400 0.114 0.000 0.834 33 E CB -0.256 29.482 29.700 0.063 0.000 0.772 33 E HN -0.313 7.965 8.360 0.066 0.121 0.479 34 K N -0.681 119.752 120.400 0.055 0.000 2.262 34 K HA -0.064 4.294 4.320 0.062 0.000 0.200 34 K C 2.323 178.947 176.600 0.039 0.000 1.049 34 K CA 2.374 58.688 56.287 0.046 0.000 0.979 34 K CB 0.171 32.683 32.500 0.020 0.000 0.773 34 K HN -0.371 7.754 8.250 0.036 0.147 0.474 35 S N 0.343 116.022 115.700 -0.035 0.000 2.402 35 S HA -0.238 4.199 4.470 -0.055 0.000 0.229 35 S C 1.132 175.689 174.600 -0.072 0.000 1.021 35 S CA 3.486 61.603 58.200 -0.139 0.000 0.974 35 S CB 0.071 63.052 63.200 -0.364 0.000 0.800 35 S HN 0.068 8.256 8.310 -0.046 0.094 0.484 36 F N -0.438 119.629 119.950 0.196 0.000 2.446 36 F HA 0.102 4.842 4.527 0.355 0.000 0.292 36 F C 1.854 177.856 175.800 0.337 0.000 1.096 36 F CA 1.965 60.134 58.000 0.282 0.000 1.438 36 F CB -0.300 38.807 39.000 0.178 0.000 1.107 36 F HN -0.672 7.670 8.300 0.099 0.017 0.546 37 S N 0.045 115.947 115.700 0.337 0.000 2.420 37 S HA -0.296 4.489 4.470 0.206 -0.191 0.237 37 S C 1.018 175.755 174.600 0.228 0.000 1.023 37 S CA 3.168 61.502 58.200 0.223 0.000 0.991 37 S CB -0.510 62.763 63.200 0.121 0.000 0.792 37 S HN -0.533 7.939 8.310 0.270 0.000 0.488 38 E N -1.279 119.059 120.200 0.230 0.000 2.204 38 E HA -0.253 4.120 4.350 0.038 0.000 0.195 38 E C 1.447 178.064 176.600 0.028 0.000 0.990 38 E CA 1.976 58.424 56.400 0.081 0.000 0.821 38 E CB 0.102 29.792 29.700 -0.017 0.000 0.750 38 E HN -0.762 7.720 8.360 0.260 0.035 0.477 39 F N -2.658 117.393 119.950 0.168 0.000 2.188 39 F HA -0.039 4.559 4.527 0.119 0.000 0.289 39 F C 0.454 176.364 175.800 0.183 0.000 1.082 39 F CA 1.590 59.695 58.000 0.175 0.000 1.282 39 F CB 1.386 40.525 39.000 0.232 0.000 1.060 39 F HN -0.163 8.401 8.300 0.712 0.163 0.493 40 G N -4.019 105.060 108.800 0.465 0.000 2.673 40 G HA2 0.067 4.165 3.960 0.231 0.000 0.292 40 G HA3 0.067 4.255 3.960 0.380 0.000 0.292 40 G C -2.379 172.676 174.900 0.258 0.000 1.450 40 G CA -0.646 44.655 45.100 0.335 0.000 0.837 40 G HN -0.747 7.886 8.290 0.571 0.000 0.505 41 K N 2.212 122.708 120.400 0.161 0.000 2.320 41 K HA -0.178 4.184 4.320 0.069 0.000 0.273 41 K C 0.035 176.644 176.600 0.014 0.000 1.146 41 K CA 0.562 56.898 56.287 0.082 0.000 1.144 41 K CB -0.429 32.110 32.500 0.066 0.000 0.878 41 K HN 0.153 8.494 8.250 0.153 0.000 0.458 42 L N 4.834 126.003 121.223 -0.090 0.000 2.435 42 L HA -0.220 3.723 4.340 -0.662 0.000 0.258 42 L C 0.909 177.676 176.870 -0.171 0.000 1.257 42 L CA 1.468 56.117 54.840 -0.319 0.000 0.823 42 L CB 0.288 42.172 42.059 -0.292 0.000 1.111 42 L HN 0.117 8.329 8.230 -0.030 0.000 0.543 43 E N -0.549 119.541 120.200 -0.183 0.000 2.357 43 E HA 0.132 4.454 4.350 -0.047 0.000 0.202 43 E C -0.535 176.032 176.600 -0.055 0.000 0.855 43 E CA 0.069 56.430 56.400 -0.065 0.000 1.048 43 E CB 2.893 32.596 29.700 0.006 0.000 1.037 43 E HN 0.079 8.258 8.360 -0.303 0.000 0.499 44 R N -2.601 117.877 120.500 -0.038 0.000 2.907 44 R HA 0.075 4.406 4.340 -0.016 0.000 0.246 44 R C -2.734 173.604 176.300 0.063 0.000 1.082 44 R CA 0.180 56.275 56.100 -0.009 0.000 1.003 44 R CB 2.445 32.710 30.300 -0.059 0.000 1.261 44 R HN -0.676 7.565 8.270 -0.048 0.000 0.474 45 V N 3.306 123.258 119.914 0.062 0.000 2.769 45 V HA 0.803 5.229 4.120 0.144 -0.220 0.312 45 V C -0.709 175.454 176.094 0.116 0.000 1.061 45 V CA -2.224 60.138 62.300 0.103 0.000 0.931 45 V CB 2.553 34.427 31.823 0.086 0.000 1.010 45 V HN 0.427 8.640 8.190 0.039 0.000 0.433 46 K N 3.669 124.165 120.400 0.160 0.000 2.501 46 K HA 0.389 4.936 4.320 0.101 -0.167 0.252 46 K C -1.427 175.238 176.600 0.109 0.000 0.934 46 K CA -1.941 54.434 56.287 0.148 0.000 0.797 46 K CB 4.433 37.062 32.500 0.214 0.000 1.270 46 K HN 0.273 8.640 8.250 0.196 0.000 0.431 47 K N 6.619 127.049 120.400 0.050 0.000 2.250 47 K HA 0.113 4.405 4.320 -0.047 0.000 0.285 47 K C -1.318 175.250 176.600 -0.054 0.000 1.097 47 K CA -0.079 56.196 56.287 -0.020 0.000 0.913 47 K CB 0.266 32.750 32.500 -0.026 0.000 1.179 47 K HN 0.212 8.616 8.250 0.051 -0.124 0.462 48 L N 7.247 128.382 121.223 -0.146 0.000 2.372 48 L HA 0.229 4.495 4.340 -0.123 0.000 0.273 48 L C -1.103 175.349 176.870 -0.696 0.000 0.989 48 L CA -1.232 53.475 54.840 -0.221 0.000 0.841 48 L CB 0.445 42.539 42.059 0.058 0.000 1.225 48 L HN -0.080 8.036 8.230 -0.189 0.000 0.414 49 K N 1.415 121.511 120.400 -0.506 0.000 1.462 49 K HA -0.413 3.712 4.320 -0.324 0.000 0.669 49 K C -0.801 175.470 176.600 -0.548 0.000 1.902 49 K CA 0.924 56.861 56.287 -0.583 0.000 1.050 49 K CB -1.362 30.603 32.500 -0.891 0.000 1.861 49 K HN 0.404 8.483 8.250 -0.285 0.000 0.563 50 D N -0.524 119.626 120.400 -0.416 0.000 2.309 50 D HA -0.184 4.347 4.640 -0.181 0.000 0.212 50 D C 0.221 176.376 176.300 -0.242 0.000 0.968 50 D CA 3.100 56.963 54.000 -0.228 0.000 0.882 50 D CB 0.174 40.921 40.800 -0.088 0.000 0.918 50 D HN 0.151 8.308 8.370 -0.355 0.000 0.503 51 Y N -5.704 114.433 120.300 -0.272 0.000 2.679 51 Y HA 0.852 5.260 4.550 -0.410 -0.104 0.331 51 Y C -1.793 173.840 175.900 -0.444 0.000 1.183 51 Y CA -3.135 54.678 58.100 -0.480 0.000 1.290 51 Y CB 1.729 39.626 38.460 -0.938 0.000 1.489 51 Y HN -0.877 6.686 8.280 -1.093 0.062 0.583 52 A N -3.577 119.090 122.820 -0.255 0.000 2.556 52 A HA 0.423 4.709 4.320 -0.210 -0.092 0.294 52 A C -2.544 174.891 177.584 -0.248 0.000 1.091 52 A CA -1.272 50.642 52.037 -0.205 0.000 0.704 52 A CB 3.530 22.495 19.000 -0.058 0.000 1.300 52 A HN 0.107 8.045 8.150 -0.354 0.000 0.406 53 F N -0.444 119.598 119.950 0.153 0.000 2.382 53 F HA 0.368 4.971 4.527 0.127 0.000 0.361 53 F C -0.949 174.906 175.800 0.092 0.000 1.109 53 F CA -1.461 56.624 58.000 0.142 0.000 1.031 53 F CB 1.471 40.595 39.000 0.207 0.000 1.234 53 F HN 0.158 8.547 8.300 0.149 0.000 0.445 54 V N 3.918 123.936 119.914 0.172 0.000 2.628 54 V HA 0.578 4.984 4.120 0.115 -0.217 0.306 54 V C -1.160 174.911 176.094 -0.039 0.000 1.045 54 V CA -1.639 60.681 62.300 0.034 0.000 0.905 54 V CB 2.959 34.669 31.823 -0.190 0.000 0.997 54 V HN 0.215 8.493 8.190 0.147 0.000 0.436 55 H N 3.195 122.212 119.070 -0.088 0.000 2.573 55 H HA 0.423 5.032 4.556 0.088 0.000 0.351 55 H C -1.228 173.986 175.328 -0.189 0.000 1.163 55 H CA -1.397 54.632 56.048 -0.032 0.000 1.205 55 H CB 3.655 33.406 29.762 -0.018 0.000 1.605 55 H HN 0.317 8.657 8.280 0.100 0.000 0.525 56 F N -0.834 119.153 119.950 0.062 0.000 2.561 56 F HA 0.142 4.696 4.527 0.044 0.000 0.321 56 F C 0.035 175.865 175.800 0.051 0.000 1.065 56 F CA -0.831 57.189 58.000 0.034 0.000 0.934 56 F CB 2.852 41.843 39.000 -0.015 0.000 1.215 56 F HN 0.290 8.779 8.300 0.314 0.000 0.471 57 E N 0.491 120.827 120.200 0.227 0.000 2.209 57 E HA -0.325 4.088 4.350 0.105 0.000 0.196 57 E C -0.816 175.863 176.600 0.132 0.000 0.993 57 E CA 2.438 58.924 56.400 0.143 0.000 0.819 57 E CB 0.467 30.240 29.700 0.120 0.000 0.745 57 E HN 0.572 9.082 8.360 0.249 0.000 0.477 58 D N -6.861 113.635 120.400 0.159 0.000 2.779 58 D HA 0.054 4.743 4.640 0.082 0.000 0.331 58 D C -0.515 175.821 176.300 0.059 0.000 1.331 58 D CA -0.616 53.440 54.000 0.093 0.000 0.866 58 D CB 1.806 42.645 40.800 0.064 0.000 1.409 58 D HN -0.675 7.801 8.370 0.237 0.036 0.486 59 R N 0.178 120.685 120.500 0.011 0.000 2.119 59 R HA -0.105 4.201 4.340 -0.057 0.000 0.222 59 R C 1.682 177.935 176.300 -0.077 0.000 1.088 59 R CA 2.926 59.002 56.100 -0.040 0.000 0.984 59 R CB 0.124 30.407 30.300 -0.030 0.000 0.884 59 R HN 0.373 8.654 8.270 0.018 0.000 0.447 60 G N -1.780 106.997 108.800 -0.038 0.000 2.448 60 G HA2 -0.226 3.707 3.960 -0.046 0.000 0.219 60 G HA3 -0.226 3.729 3.960 -0.009 0.000 0.219 60 G C 0.692 175.550 174.900 -0.071 0.000 1.127 60 G CA 1.675 46.751 45.100 -0.039 0.000 0.766 60 G HN 0.518 8.802 8.290 -0.010 0.000 0.552 61 A N 0.506 123.278 122.820 -0.080 0.000 2.021 61 A HA -0.066 4.236 4.320 -0.030 0.000 0.216 61 A C 1.367 178.541 177.584 -0.684 0.000 1.163 61 A CA 1.993 53.952 52.037 -0.129 0.000 0.676 61 A CB -0.477 18.630 19.000 0.180 0.000 0.818 61 A HN 0.093 8.198 8.150 -0.032 0.025 0.453 62 A N -0.851 121.528 122.820 -0.735 0.000 1.903 62 A HA -0.055 3.145 4.320 -1.868 0.000 0.213 62 A C 1.919 179.189 177.584 -0.523 0.000 1.185 62 A CA 2.570 54.024 52.037 -0.971 0.000 0.628 62 A CB -0.355 18.324 19.000 -0.535 0.000 0.830 62 A HN -0.796 6.974 8.150 -0.394 0.144 0.446 63 V N -0.481 119.253 119.914 -0.299 0.000 2.270 63 V HA -0.514 3.504 4.120 -0.170 0.000 0.245 63 V C 1.817 177.821 176.094 -0.150 0.000 1.043 63 V CA 5.053 67.246 62.300 -0.180 0.000 1.014 63 V CB -0.785 30.974 31.823 -0.107 0.000 0.645 63 V HN 0.496 8.529 8.190 -0.260 0.000 0.447 64 K N -0.760 119.572 120.400 -0.115 0.000 2.160 64 K HA -0.355 3.968 4.320 0.004 0.000 0.206 64 K C 1.848 178.436 176.600 -0.019 0.000 1.047 64 K CA 3.366 59.642 56.287 -0.020 0.000 0.930 64 K CB -0.207 32.319 32.500 0.043 0.000 0.720 64 K HN -0.564 7.612 8.250 -0.124 0.000 0.450 65 A N -1.047 121.637 122.820 -0.227 0.000 1.844 65 A HA -0.126 3.705 4.320 -0.815 0.000 0.212 65 A C 1.943 179.276 177.584 -0.418 0.000 1.221 65 A CA 2.613 54.317 52.037 -0.555 0.000 0.607 65 A CB -0.661 17.948 19.000 -0.651 0.000 0.878 65 A HN -0.710 7.133 8.150 -0.308 0.122 0.451 66 M N -0.526 118.890 119.600 -0.307 0.000 2.195 66 M HA -0.454 3.958 4.480 -0.113 0.000 0.260 66 M C 2.115 178.357 176.300 -0.097 0.000 1.066 66 M CA 3.059 58.260 55.300 -0.165 0.000 1.089 66 M CB -0.606 31.901 32.600 -0.155 0.000 1.377 66 M HN 0.287 8.240 8.290 -0.387 0.105 0.411 67 D N 0.022 120.369 120.400 -0.090 0.000 2.092 67 D HA -0.283 4.340 4.640 -0.027 0.000 0.193 67 D C 1.922 178.225 176.300 0.005 0.000 0.994 67 D CA 3.476 57.458 54.000 -0.030 0.000 0.828 67 D CB -0.226 40.567 40.800 -0.011 0.000 0.963 67 D HN 0.239 8.504 8.370 -0.124 0.031 0.450 68 E N -2.205 118.015 120.200 0.033 0.000 2.060 68 E HA -0.171 4.230 4.350 0.085 0.000 0.189 68 E C 1.753 178.392 176.600 0.066 0.000 0.974 68 E CA 1.423 57.884 56.400 0.101 0.000 0.808 68 E CB 0.010 29.875 29.700 0.275 0.000 0.768 68 E HN -0.595 7.774 8.360 0.015 0.000 0.453 69 M N -2.810 116.782 119.600 -0.014 0.000 2.144 69 M HA -0.270 4.230 4.480 0.033 0.000 0.260 69 M C 0.389 176.700 176.300 0.019 0.000 1.067 69 M CA 0.481 55.777 55.300 -0.006 0.000 1.095 69 M CB -0.502 32.084 32.600 -0.022 0.000 1.365 69 M HN 0.249 8.464 8.290 -0.124 0.000 0.406 70 N N -0.536 118.169 118.700 0.008 0.000 2.394 70 N HA -0.339 4.410 4.740 0.016 0.000 0.282 70 N C 0.340 175.860 175.510 0.017 0.000 1.351 70 N CA 1.615 54.672 53.050 0.012 0.000 0.936 70 N CB -0.108 38.381 38.487 0.003 0.000 1.274 70 N HN -0.483 7.769 8.380 -0.010 0.122 0.489 71 G N 3.231 112.041 108.800 0.017 0.000 2.270 71 G HA2 -0.353 3.614 3.960 0.012 0.000 0.224 71 G HA3 -0.353 3.616 3.960 0.015 0.000 0.224 71 G C -0.734 174.176 174.900 0.016 0.000 1.079 71 G CA 0.221 45.329 45.100 0.015 0.000 0.807 71 G HN 0.239 8.539 8.290 0.017 0.000 0.492 72 K N -0.884 119.524 120.400 0.014 0.000 2.211 72 K HA 0.281 4.611 4.320 0.017 0.000 0.237 72 K C -1.804 174.795 176.600 -0.001 0.000 1.002 72 K CA -1.947 54.346 56.287 0.011 0.000 0.885 72 K CB 3.125 35.632 32.500 0.012 0.000 1.136 72 K HN -0.397 7.861 8.250 0.012 0.000 0.448 73 E N 1.727 121.925 120.200 -0.004 0.000 2.141 73 E HA 0.340 4.684 4.350 -0.011 0.000 0.259 73 E C -0.814 175.774 176.600 -0.020 0.000 0.883 73 E CA -1.060 55.334 56.400 -0.010 0.000 0.744 73 E CB 0.922 30.618 29.700 -0.006 0.000 1.150 73 E HN 0.169 8.529 8.360 0.000 0.000 0.420 74 I N 6.347 126.900 120.570 -0.029 0.000 2.378 74 I HA 0.141 4.287 4.170 -0.040 0.000 0.291 74 I C -0.292 175.806 176.117 -0.031 0.000 0.992 74 I CA -0.608 60.669 61.300 -0.040 0.000 1.154 74 I CB 1.533 39.495 38.000 -0.062 0.000 1.315 74 I HN -0.126 8.069 8.210 -0.026 0.000 0.448 75 E N 7.745 127.928 120.200 -0.028 0.000 2.440 75 E HA -0.347 3.991 4.350 -0.021 0.000 0.246 75 E C -0.433 176.156 176.600 -0.019 0.000 1.165 75 E CA 0.673 57.059 56.400 -0.023 0.000 0.726 75 E CB -1.609 28.076 29.700 -0.025 0.000 1.271 75 E HN 0.981 9.323 8.360 -0.030 0.000 0.397 76 G N -5.181 103.609 108.800 -0.017 0.000 2.203 76 G HA2 -0.345 3.608 3.960 -0.011 0.000 0.263 76 G HA3 -0.345 3.608 3.960 -0.012 0.000 0.263 76 G C -0.280 174.612 174.900 -0.013 0.000 1.012 76 G CA 0.508 45.600 45.100 -0.013 0.000 0.749 76 G HN 0.191 8.453 8.290 -0.017 0.017 0.512 77 E N 0.135 120.326 120.200 -0.016 0.000 2.222 77 E HA 0.288 4.630 4.350 -0.013 0.000 0.267 77 E C -1.127 175.464 176.600 -0.015 0.000 0.884 77 E CA -1.586 54.804 56.400 -0.016 0.000 0.764 77 E CB 2.814 32.502 29.700 -0.020 0.000 1.169 77 E HN -0.071 8.110 8.360 -0.019 0.168 0.413 78 E N 3.673 123.866 120.200 -0.011 0.000 2.081 78 E HA -0.111 4.235 4.350 -0.007 0.000 0.270 78 E C -0.698 175.896 176.600 -0.010 0.000 1.180 78 E CA 0.245 56.640 56.400 -0.008 0.000 0.926 78 E CB -0.434 29.264 29.700 -0.004 0.000 1.035 78 E HN 0.297 8.650 8.360 -0.010 0.000 0.418 79 I N 1.687 122.251 120.570 -0.010 0.000 2.365 79 I HA 0.386 4.786 4.170 -0.016 -0.240 0.291 79 I C -0.939 175.177 176.117 -0.002 0.000 1.004 79 I CA -1.285 60.009 61.300 -0.010 0.000 1.311 79 I CB 1.677 39.672 38.000 -0.009 0.000 1.401 79 I HN -0.422 7.783 8.210 -0.010 0.000 0.491 80 E N 5.095 125.290 120.200 -0.008 0.000 2.222 80 E HA 0.354 4.707 4.350 0.006 0.000 0.267 80 E C -1.486 175.112 176.600 -0.003 0.000 0.963 80 E CA -1.774 54.625 56.400 -0.002 0.000 0.837 80 E CB 3.779 33.478 29.700 -0.002 0.000 1.183 80 E HN 0.142 8.489 8.360 -0.021 0.000 0.403 81 I N -0.021 120.557 120.570 0.012 0.000 2.607 81 I HA 0.444 4.781 4.170 0.006 -0.163 0.290 81 I C -0.918 175.220 176.117 0.034 0.000 1.129 81 I CA -1.451 59.861 61.300 0.019 0.000 1.042 81 I CB 2.633 40.648 38.000 0.026 0.000 1.242 81 I HN 0.195 8.414 8.210 0.016 0.000 0.421 82 V N 0.211 120.166 119.914 0.068 0.000 2.932 82 V HA 0.504 4.648 4.120 0.040 0.000 0.307 82 V C -1.476 174.666 176.094 0.081 0.000 1.147 82 V CA -2.375 59.971 62.300 0.076 0.000 0.951 82 V CB 4.012 35.899 31.823 0.106 0.000 1.031 82 V HN 0.381 8.622 8.190 0.086 0.000 0.426 83 L N 3.807 125.047 121.223 0.028 0.000 2.534 83 L HA -0.139 4.202 4.340 0.002 0.000 0.271 83 L C 0.249 177.117 176.870 -0.003 0.000 1.178 83 L CA 0.218 55.061 54.840 0.004 0.000 0.907 83 L CB -0.239 41.809 42.059 -0.020 0.000 1.164 83 L HN 0.459 8.698 8.230 0.015 0.000 0.482 84 A N 7.287 130.108 122.820 0.001 0.000 2.415 84 A HA 0.170 4.413 4.320 -0.128 0.000 0.309 84 A C -1.198 176.337 177.584 -0.080 0.000 1.356 84 A CA -0.626 51.375 52.037 -0.061 0.000 0.998 84 A CB -0.226 18.769 19.000 -0.008 0.000 1.145 84 A HN 0.020 8.182 8.150 0.020 0.000 0.545 85 K N 6.027 126.369 120.400 -0.096 0.000 2.202 85 K HA 0.282 4.564 4.320 -0.064 0.000 0.264 85 K C -1.302 175.244 176.600 -0.090 0.000 1.010 85 K CA -2.233 54.007 56.287 -0.079 0.000 0.940 85 K CB -0.440 32.018 32.500 -0.069 0.000 0.983 85 K HN -0.140 8.044 8.250 -0.112 0.000 0.475 86 P HA 0.157 4.530 4.420 -0.079 0.000 0.273 86 P C -1.139 176.121 177.300 -0.067 0.000 1.250 86 P CA -1.274 61.785 63.100 -0.069 0.000 0.793 86 P CB -0.741 30.929 31.700 -0.051 0.000 1.011 87 P HA -0.125 4.258 4.420 -0.061 0.000 0.226 87 P C -0.852 176.423 177.300 -0.042 0.000 1.153 87 P CA 0.494 63.561 63.100 -0.055 0.000 0.777 87 P CB 0.340 32.010 31.700 -0.050 0.000 0.794 88 D N -2.826 117.551 120.400 -0.038 0.000 9.143 88 D HA -0.247 4.376 4.640 -0.029 0.000 0.348 88 D C -0.270 176.015 176.300 -0.026 0.000 2.867 88 D CA 0.892 54.874 54.000 -0.030 0.000 2.085 88 D CB 0.652 41.434 40.800 -0.030 0.000 1.165 88 D HN -0.259 8.039 8.370 -0.041 0.047 1.153 89 K N -0.016 120.372 120.400 -0.021 0.000 2.183 89 K HA -0.009 4.300 4.320 -0.018 0.000 0.272 89 K C -0.444 176.146 176.600 -0.017 0.000 1.113 89 K CA -0.496 55.780 56.287 -0.018 0.000 0.949 89 K CB -0.415 32.075 32.500 -0.015 0.000 1.365 89 K HN 0.065 8.302 8.250 -0.021 0.000 0.420 90 K N 4.028 124.418 120.400 -0.018 0.000 2.262 90 K HA 0.064 4.375 4.320 -0.016 0.000 0.282 90 K C 0.222 176.814 176.600 -0.013 0.000 1.066 90 K CA -0.127 56.151 56.287 -0.016 0.000 0.901 90 K CB 0.223 32.712 32.500 -0.018 0.000 1.089 90 K HN 0.145 8.383 8.250 -0.019 0.000 0.476 91 R N 4.160 124.654 120.500 -0.011 0.000 2.602 91 R HA 0.210 4.544 4.340 -0.009 0.000 0.237 91 R C -0.557 175.738 176.300 -0.008 0.000 1.219 91 R CA -0.610 55.485 56.100 -0.009 0.000 1.121 91 R CB 1.226 31.521 30.300 -0.009 0.000 1.408 91 R HN 0.186 8.449 8.270 -0.012 0.000 0.559 92 S N 0.211 115.906 115.700 -0.007 0.000 2.502 92 S HA 0.242 4.708 4.470 -0.006 0.000 0.304 92 S C -0.791 173.806 174.600 -0.005 0.000 1.097 92 S CA -0.524 57.672 58.200 -0.006 0.000 1.045 92 S CB 1.050 64.247 63.200 -0.005 0.000 1.019 92 S HN 0.206 8.512 8.310 -0.007 0.000 0.481 93 G N 3.308 112.105 108.800 -0.005 0.000 2.613 93 G HA2 0.375 4.332 3.960 -0.005 0.000 0.303 93 G HA3 0.375 4.332 3.960 -0.005 0.000 0.303 93 G C -2.341 172.557 174.900 -0.004 0.000 1.312 93 G CA -0.910 44.187 45.100 -0.004 0.000 1.036 93 G HN 0.069 8.356 8.290 -0.005 0.000 0.513 94 P HA 0.257 4.675 4.420 -0.003 0.000 0.273 94 P C -0.838 176.460 177.300 -0.003 0.000 1.250 94 P CA -0.355 62.743 63.100 -0.003 0.000 0.793 94 P CB 2.532 34.230 31.700 -0.003 0.000 1.011 95 S N -1.370 114.329 115.700 -0.002 0.000 2.665 95 S HA -0.037 4.432 4.470 -0.002 0.000 0.240 95 S C -0.146 174.453 174.600 -0.002 0.000 1.081 95 S CA 0.301 58.500 58.200 -0.002 0.000 0.887 95 S CB 0.513 63.712 63.200 -0.001 0.000 0.805 95 S HN -0.075 8.234 8.310 -0.002 0.000 0.486 96 S N 0.690 116.389 115.700 -0.001 0.000 3.432 96 S HA -0.133 4.336 4.470 -0.001 0.000 0.521 96 S C -1.113 173.486 174.600 -0.001 0.000 0.696 96 S CA 0.112 58.312 58.200 -0.001 0.000 1.382 96 S CB 0.219 63.418 63.200 -0.001 0.000 0.981 96 S HN -0.209 8.100 8.310 -0.002 0.000 0.813 97 G N 0.000 108.799 108.800 -0.001 0.000 5.446 97 G HA2 0.000 nan 3.960 nan 0.000 0.244 97 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 97 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 97 G HN 0.000 8.289 8.290 -0.001 0.000 0.925