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 2dl9_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPFI MDAPRDLNIS EGRMAELKCR TPPMSSVKWL LPNGTVLSHA DATA SEQUENCE SRHPRISVLN DGTLNFSHVL LSDTGVYTCM VTNVAGNSNA SAYLNVSSGP 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 3.955 3.960 -0.008 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 S N 0.990 116.684 115.700 -0.010 0.000 2.713 2 S HA 0.167 4.635 4.470 -0.004 0.000 0.283 2 S C 0.558 175.148 174.600 -0.016 0.000 1.161 2 S CA -0.526 57.669 58.200 -0.009 0.000 0.999 2 S CB 1.207 64.404 63.200 -0.005 0.000 1.039 2 S HN 0.036 8.336 8.310 -0.015 0.000 0.548 3 S N 0.861 116.554 115.700 -0.013 0.000 2.573 3 S HA -0.094 4.367 4.470 -0.014 0.000 0.277 3 S C 0.623 175.210 174.600 -0.022 0.000 1.346 3 S CA 0.484 58.676 58.200 -0.015 0.000 1.034 3 S CB 0.487 63.681 63.200 -0.010 0.000 0.879 3 S HN 0.044 8.349 8.310 -0.008 0.000 0.528 4 G N 3.810 112.596 108.800 -0.022 0.000 2.280 4 G HA2 -0.083 3.863 3.960 -0.023 0.000 0.277 4 G HA3 -0.083 3.857 3.960 -0.034 0.000 0.277 4 G C -1.133 173.749 174.900 -0.030 0.000 1.288 4 G CA -0.385 44.699 45.100 -0.028 0.000 1.075 4 G HN 0.236 8.515 8.290 -0.019 0.000 0.480 5 S N 0.067 115.744 115.700 -0.037 0.000 2.731 5 S HA 0.172 4.623 4.470 -0.031 0.000 0.244 5 S C 1.441 176.011 174.600 -0.051 0.000 1.084 5 S CA -0.028 58.150 58.200 -0.037 0.000 0.877 5 S CB 0.627 63.809 63.200 -0.031 0.000 0.798 5 S HN 0.159 8.445 8.310 -0.042 0.000 0.496 6 S N 1.959 117.617 115.700 -0.070 0.000 2.348 6 S HA -0.139 4.279 4.470 -0.088 0.000 0.221 6 S C 0.714 175.243 174.600 -0.119 0.000 1.033 6 S CA 1.540 59.678 58.200 -0.102 0.000 1.010 6 S CB 0.091 63.209 63.200 -0.138 0.000 0.891 6 S HN -0.020 8.250 8.310 -0.066 0.000 0.442 7 G N 0.526 109.256 108.800 -0.118 0.000 2.584 7 G HA2 -0.165 3.748 3.960 -0.077 0.000 0.229 7 G HA3 -0.165 3.745 3.960 -0.083 0.000 0.229 7 G C -2.602 172.199 174.900 -0.166 0.000 1.320 7 G CA -0.894 44.142 45.100 -0.106 0.000 0.891 7 G HN -0.020 8.205 8.290 -0.107 0.000 0.573 8 P HA -0.032 4.351 4.420 -0.062 0.000 0.282 8 P C -1.436 175.758 177.300 -0.176 0.000 1.286 8 P CA -0.531 62.518 63.100 -0.084 0.000 0.777 8 P CB 0.945 32.650 31.700 0.008 0.000 1.184 9 F N -2.553 117.390 119.950 -0.013 0.000 2.873 9 F HA 0.128 4.651 4.527 -0.006 0.000 0.289 9 F C -0.690 175.103 175.800 -0.010 0.000 1.206 9 F CA 0.127 58.121 58.000 -0.010 0.000 1.401 9 F CB -0.159 38.834 39.000 -0.012 0.000 0.996 9 F HN -0.121 8.361 8.300 0.304 0.000 0.511 10 I N -0.104 120.516 120.570 0.082 0.000 2.595 10 I HA 0.252 4.586 4.170 0.077 -0.118 0.275 10 I C 0.011 176.147 176.117 0.031 0.000 1.092 10 I CA -1.315 60.020 61.300 0.058 0.000 1.145 10 I CB 1.159 39.180 38.000 0.034 0.000 1.276 10 I HN -0.993 7.126 8.210 0.023 0.105 0.497 11 M N 1.858 121.480 119.600 0.037 0.000 2.146 11 M HA -0.301 4.182 4.480 0.006 0.000 0.256 11 M C -0.254 176.063 176.300 0.027 0.000 1.075 11 M CA 2.043 57.357 55.300 0.024 0.000 1.082 11 M CB -0.227 32.393 32.600 0.033 0.000 1.355 11 M HN 0.063 8.386 8.290 0.055 0.000 0.402 12 D N -1.965 118.460 120.400 0.041 0.000 2.863 12 D HA 0.136 4.798 4.640 0.038 0.000 0.245 12 D C -2.060 174.275 176.300 0.058 0.000 1.211 12 D CA -0.408 53.621 54.000 0.048 0.000 0.888 12 D CB 2.965 43.800 40.800 0.058 0.000 1.483 12 D HN -0.807 7.570 8.370 0.049 0.023 0.533 13 A N 5.523 128.374 122.820 0.052 0.000 2.324 13 A HA 0.310 4.661 4.320 0.051 0.000 0.330 13 A C -2.542 175.095 177.584 0.087 0.000 1.165 13 A CA -3.187 48.884 52.037 0.055 0.000 0.813 13 A CB 0.625 19.644 19.000 0.031 0.000 1.197 13 A HN 0.123 8.299 8.150 0.044 0.000 0.484 14 P HA 0.060 4.694 4.420 0.170 -0.113 0.272 14 P C -1.845 175.531 177.300 0.126 0.000 1.230 14 P CA -0.280 62.927 63.100 0.178 0.000 0.788 14 P CB 0.828 32.731 31.700 0.339 0.000 0.949 15 R N 1.087 121.655 120.500 0.113 0.000 2.740 15 R HA 0.173 4.570 4.340 0.094 0.000 0.273 15 R C -1.519 174.835 176.300 0.090 0.000 0.998 15 R CA -1.043 55.111 56.100 0.090 0.000 0.900 15 R CB 2.531 32.869 30.300 0.063 0.000 1.223 15 R HN -0.010 8.328 8.270 0.113 0.000 0.466 16 D N 1.169 121.629 120.400 0.099 0.000 2.658 16 D HA -0.066 4.949 4.640 0.163 -0.278 0.230 16 D C -0.468 175.877 176.300 0.074 0.000 1.118 16 D CA 1.163 55.234 54.000 0.118 0.000 0.848 16 D CB -0.359 40.507 40.800 0.110 0.000 1.160 16 D HN 0.038 8.464 8.370 0.094 0.000 0.497 17 L N 3.894 125.152 121.223 0.058 0.000 2.354 17 L HA 0.437 4.786 4.340 0.015 0.000 0.269 17 L C -2.569 174.308 176.870 0.010 0.000 1.005 17 L CA -1.120 53.725 54.840 0.008 0.000 0.819 17 L CB 4.165 46.194 42.059 -0.050 0.000 1.311 17 L HN 0.702 8.978 8.230 0.076 0.000 0.423 18 N N 3.828 122.528 118.700 0.001 0.000 2.443 18 N HA 0.155 4.906 4.740 0.018 0.000 0.269 18 N C -1.879 173.618 175.510 -0.021 0.000 0.985 18 N CA -0.739 52.313 53.050 0.005 0.000 0.921 18 N CB 0.929 39.427 38.487 0.018 0.000 1.195 18 N HN 0.141 8.519 8.380 -0.003 0.000 0.492 19 I N 2.681 123.227 120.570 -0.039 0.000 3.074 19 I HA 0.387 4.539 4.170 -0.030 0.000 0.310 19 I C -1.677 174.419 176.117 -0.034 0.000 1.153 19 I CA -1.802 59.471 61.300 -0.045 0.000 0.993 19 I CB 3.630 41.583 38.000 -0.079 0.000 1.237 19 I HN 0.544 8.729 8.210 -0.041 0.000 0.443 20 S N 2.458 118.145 115.700 -0.022 0.000 2.672 20 S HA 0.203 4.758 4.470 -0.008 -0.089 0.276 20 S C -0.921 173.673 174.600 -0.010 0.000 1.207 20 S CA -0.529 57.665 58.200 -0.010 0.000 1.002 20 S CB 0.884 64.083 63.200 -0.001 0.000 0.998 20 S HN -0.031 8.268 8.310 -0.020 0.000 0.542 21 E N 1.189 121.389 120.200 0.000 0.000 2.324 21 E HA -0.363 4.118 4.350 -0.000 -0.131 0.271 21 E C 0.895 177.516 176.600 0.034 0.000 1.028 21 E CA 0.489 56.896 56.400 0.012 0.000 0.890 21 E CB 0.385 30.095 29.700 0.016 0.000 1.004 21 E HN 0.132 8.389 8.360 0.003 0.105 0.431 22 G N 6.579 115.418 108.800 0.065 0.000 2.164 22 G HA2 -0.392 3.671 3.960 0.172 0.000 0.212 22 G HA3 -0.392 3.610 3.960 0.071 0.000 0.212 22 G C -1.058 173.888 174.900 0.077 0.000 1.031 22 G CA 0.113 45.272 45.100 0.098 0.000 0.730 22 G HN 0.514 8.841 8.290 0.061 0.000 0.501 23 R N -2.210 118.330 120.500 0.067 0.000 2.888 23 R HA 0.259 4.626 4.340 0.046 0.000 0.264 23 R C -1.847 174.487 176.300 0.056 0.000 1.045 23 R CA -2.674 53.453 56.100 0.046 0.000 0.962 23 R CB 3.549 33.858 30.300 0.015 0.000 1.210 23 R HN -0.628 7.678 8.270 0.060 0.000 0.479 24 M N 2.100 121.726 119.600 0.044 0.000 2.120 24 M HA 0.418 5.194 4.480 0.082 -0.247 0.354 24 M C -0.914 175.402 176.300 0.026 0.000 1.287 24 M CA 0.049 55.378 55.300 0.049 0.000 1.103 24 M CB 0.914 33.534 32.600 0.035 0.000 1.623 24 M HN 0.213 8.521 8.290 0.031 0.000 0.471 25 A N 7.518 130.365 122.820 0.046 0.000 2.386 25 A HA 0.539 4.846 4.320 -0.023 0.000 0.308 25 A C -2.672 174.955 177.584 0.071 0.000 1.128 25 A CA -1.371 50.666 52.037 0.001 0.000 0.789 25 A CB 3.507 22.422 19.000 -0.141 0.000 1.325 25 A HN 0.436 8.650 8.150 0.106 0.000 0.437 26 E N -2.333 117.873 120.200 0.009 0.000 2.372 26 E HA 0.542 5.162 4.350 0.035 -0.249 0.279 26 E C -1.242 175.333 176.600 -0.041 0.000 0.946 26 E CA -1.158 55.242 56.400 -0.000 0.000 0.769 26 E CB 4.267 33.955 29.700 -0.019 0.000 1.230 26 E HN 0.044 8.380 8.360 -0.039 0.000 0.442 27 L N 2.667 123.842 121.223 -0.079 0.000 2.276 27 L HA 0.234 4.574 4.340 -0.001 0.000 0.286 27 L C -0.262 176.661 176.870 0.089 0.000 1.024 27 L CA -1.214 53.611 54.840 -0.025 0.000 0.826 27 L CB 1.578 43.554 42.059 -0.138 0.000 1.211 27 L HN 0.067 8.214 8.230 -0.139 0.000 0.422 28 K N 4.643 125.104 120.400 0.102 0.000 2.361 28 K HA -0.190 4.183 4.320 0.089 0.000 0.283 28 K C -1.416 175.291 176.600 0.178 0.000 1.078 28 K CA 0.528 56.882 56.287 0.112 0.000 1.041 28 K CB -1.554 30.993 32.500 0.078 0.000 0.932 28 K HN 0.485 8.781 8.250 0.077 0.000 0.462 29 C N 4.967 124.386 119.300 0.197 0.000 2.752 29 C HA 0.301 4.990 4.460 0.161 -0.132 0.360 29 C C -2.376 172.712 174.990 0.162 0.000 1.081 29 C CA -1.124 58.026 59.018 0.220 0.000 1.272 29 C CB 2.579 30.570 27.740 0.419 0.000 1.754 29 C HN 0.147 8.474 8.230 0.162 0.000 0.483 30 R N 7.013 127.579 120.500 0.111 0.000 2.534 30 R HA 0.461 4.987 4.340 0.100 -0.127 0.301 30 R C -0.505 175.844 176.300 0.081 0.000 0.961 30 R CA -2.098 54.056 56.100 0.090 0.000 0.871 30 R CB 3.605 33.947 30.300 0.069 0.000 1.170 30 R HN 0.823 9.028 8.270 0.095 0.123 0.446 31 T N 1.950 116.554 114.554 0.083 0.000 2.876 31 T HA 0.683 5.081 4.350 0.079 0.000 0.289 31 T C -1.988 172.757 174.700 0.074 0.000 1.014 31 T CA -3.212 58.934 62.100 0.077 0.000 0.986 31 T CB 1.311 70.220 68.868 0.069 0.000 1.021 31 T HN 0.175 8.467 8.240 0.087 0.000 0.458 32 P HA 0.203 4.666 4.420 0.072 0.000 0.273 32 P C -1.940 175.390 177.300 0.051 0.000 1.250 32 P CA -1.540 61.607 63.100 0.079 0.000 0.793 32 P CB -1.034 30.740 31.700 0.124 0.000 1.011 33 P HA 0.049 4.482 4.420 0.022 0.000 0.272 33 P C -0.566 176.738 177.300 0.006 0.000 1.230 33 P CA -0.050 63.064 63.100 0.023 0.000 0.788 33 P CB 0.627 32.340 31.700 0.022 0.000 0.949 34 M N -3.342 116.255 119.600 -0.006 0.000 2.253 34 M HA -0.491 3.975 4.480 -0.024 0.000 0.195 34 M C -1.463 174.818 176.300 -0.033 0.000 0.512 34 M CA 0.767 56.054 55.300 -0.021 0.000 0.442 34 M CB -2.196 30.391 32.600 -0.022 0.000 1.189 34 M HN 0.345 8.632 8.290 -0.004 0.000 0.923 35 S N -3.615 112.070 115.700 -0.025 0.000 2.564 35 S HA 0.392 4.912 4.470 -0.059 -0.085 0.274 35 S C -0.872 173.716 174.600 -0.020 0.000 1.124 35 S CA -0.579 57.599 58.200 -0.036 0.000 0.869 35 S CB 3.512 66.694 63.200 -0.030 0.000 1.105 35 S HN -0.409 7.893 8.310 -0.013 0.000 0.472 36 S N 4.076 119.759 115.700 -0.028 0.000 2.411 36 S HA 0.345 4.817 4.470 0.003 0.000 0.294 36 S C -1.631 172.967 174.600 -0.004 0.000 1.115 36 S CA -0.818 57.375 58.200 -0.011 0.000 1.071 36 S CB -0.133 63.056 63.200 -0.019 0.000 0.967 36 S HN 0.430 8.712 8.310 -0.047 0.000 0.488 37 V N 6.886 126.818 119.914 0.031 0.000 2.435 37 V HA 0.813 5.121 4.120 -0.024 -0.202 0.290 37 V C -1.444 174.693 176.094 0.071 0.000 1.030 37 V CA -2.193 60.127 62.300 0.034 0.000 0.881 37 V CB 2.176 34.052 31.823 0.088 0.000 0.983 37 V HN 0.332 8.554 8.190 0.052 0.000 0.445 38 K N 6.056 126.455 120.400 -0.002 0.000 2.367 38 K HA 0.542 5.060 4.320 0.215 -0.069 0.272 38 K C -2.208 174.372 176.600 -0.034 0.000 1.046 38 K CA -1.364 54.972 56.287 0.082 0.000 0.895 38 K CB 4.235 36.764 32.500 0.048 0.000 1.512 38 K HN -0.147 8.032 8.250 -0.119 0.000 0.433 39 W N -2.962 118.357 121.300 0.032 0.000 3.211 39 W HA 0.348 5.238 4.660 0.073 -0.186 0.335 39 W C -1.498 175.054 176.519 0.055 0.000 1.113 39 W CA -0.405 56.977 57.345 0.062 0.000 1.235 39 W CB 3.424 32.930 29.460 0.077 0.000 1.365 39 W HN 0.509 8.851 8.180 0.270 0.000 0.476 40 L N 3.258 124.614 121.223 0.222 0.000 2.289 40 L HA 0.757 5.323 4.340 0.099 -0.167 0.285 40 L C -1.653 175.266 176.870 0.082 0.000 1.049 40 L CA -1.330 53.579 54.840 0.115 0.000 0.804 40 L CB 2.840 44.922 42.059 0.037 0.000 1.195 40 L HN 0.997 9.214 8.230 0.166 0.112 0.428 41 L N 5.208 126.427 121.223 -0.008 0.000 2.379 41 L HA 0.511 4.610 4.340 -0.401 0.000 0.269 41 L C -0.383 176.363 176.870 -0.207 0.000 1.084 41 L CA -3.364 51.364 54.840 -0.187 0.000 0.802 41 L CB -1.138 40.855 42.059 -0.110 0.000 1.175 41 L HN 0.884 9.002 8.230 0.017 0.123 0.448 42 P HA -0.019 4.309 4.420 -0.153 0.000 0.239 42 P C -0.961 176.262 177.300 -0.128 0.000 1.184 42 P CA 1.333 64.304 63.100 -0.214 0.000 0.760 42 P CB -0.338 31.197 31.700 -0.275 0.000 0.884 43 N N -4.231 114.402 118.700 -0.113 0.000 2.280 43 N HA -0.052 4.656 4.740 -0.053 0.000 0.192 43 N C 0.299 175.788 175.510 -0.035 0.000 1.109 43 N CA -0.215 52.799 53.050 -0.060 0.000 0.855 43 N CB 0.016 38.477 38.487 -0.044 0.000 0.974 43 N HN -0.321 7.862 8.380 -0.140 0.113 0.482 44 G N 1.768 110.545 108.800 -0.038 0.000 2.742 44 G HA2 -0.319 3.630 3.960 -0.020 0.000 0.257 44 G HA3 -0.319 3.633 3.960 -0.013 0.000 0.257 44 G C -1.464 173.433 174.900 -0.006 0.000 1.143 44 G CA 0.036 45.125 45.100 -0.019 0.000 1.064 44 G HN -0.293 7.898 8.290 -0.058 0.065 0.529 45 T N -0.925 113.627 114.554 -0.004 0.000 2.700 45 T HA 0.110 4.471 4.350 0.018 0.000 0.307 45 T C -2.473 172.244 174.700 0.029 0.000 1.580 45 T CA -0.783 61.326 62.100 0.016 0.000 0.992 45 T CB 2.741 71.624 68.868 0.025 0.000 1.577 45 T HN -0.601 7.630 8.240 -0.015 0.000 0.496 46 V N 0.117 120.059 119.914 0.046 0.000 2.851 46 V HA 0.753 5.139 4.120 0.094 -0.210 0.307 46 V C -1.761 174.382 176.094 0.081 0.000 1.129 46 V CA -0.862 61.480 62.300 0.071 0.000 0.932 46 V CB 3.803 35.659 31.823 0.055 0.000 1.024 46 V HN 0.181 8.398 8.190 0.044 0.000 0.426 47 L N 4.735 126.025 121.223 0.111 0.000 2.303 47 L HA 0.531 4.919 4.340 0.080 0.000 0.266 47 L C -1.638 175.309 176.870 0.128 0.000 1.011 47 L CA -1.667 53.229 54.840 0.094 0.000 0.818 47 L CB 2.961 45.042 42.059 0.037 0.000 1.326 47 L HN 0.939 9.159 8.230 0.159 0.105 0.435 48 S N -2.588 113.174 115.700 0.104 0.000 2.625 48 S HA 0.198 4.770 4.470 0.169 0.000 0.271 48 S C -0.057 174.617 174.600 0.123 0.000 1.161 48 S CA -1.474 56.805 58.200 0.130 0.000 0.820 48 S CB 2.743 66.012 63.200 0.116 0.000 1.137 48 S HN -0.374 7.986 8.310 0.082 0.000 0.470 49 H N 4.139 123.243 119.070 0.056 0.000 2.304 49 H HA -0.470 4.103 4.556 0.028 0.000 0.287 49 H C 1.005 176.349 175.328 0.026 0.000 1.112 49 H CA 4.118 60.187 56.048 0.035 0.000 1.200 49 H CB 0.122 29.904 29.762 0.032 0.000 1.349 49 H HN 0.678 9.102 8.280 0.241 0.000 0.477 50 A N -3.157 119.789 122.820 0.211 0.000 1.869 50 A HA -0.258 4.151 4.320 0.148 0.000 0.218 50 A C -0.055 177.581 177.584 0.087 0.000 1.203 50 A CA 1.145 53.260 52.037 0.130 0.000 0.638 50 A CB -0.309 18.742 19.000 0.085 0.000 0.831 50 A HN -0.315 7.957 8.150 0.202 -0.001 0.450 51 S N -2.649 113.095 115.700 0.074 0.000 2.593 51 S HA -0.269 4.237 4.470 0.060 0.000 0.303 51 S C 0.262 174.890 174.600 0.047 0.000 1.267 51 S CA 0.901 59.139 58.200 0.063 0.000 1.047 51 S CB 0.735 63.978 63.200 0.072 0.000 0.777 51 S HN -0.199 8.096 8.310 0.083 0.065 0.498 52 R N 3.438 123.964 120.500 0.043 0.000 2.507 52 R HA 0.104 4.452 4.340 0.013 0.000 0.298 52 R C -0.470 175.842 176.300 0.020 0.000 0.999 52 R CA -0.848 55.264 56.100 0.020 0.000 1.082 52 R CB -0.547 29.756 30.300 0.005 0.000 1.246 52 R HN 0.085 8.383 8.270 0.046 0.000 0.553 53 H N 5.171 124.217 119.070 -0.040 0.000 3.094 53 H HA -0.044 4.495 4.556 -0.029 0.000 0.320 53 H C -0.436 174.854 175.328 -0.063 0.000 1.000 53 H CA 0.657 56.675 56.048 -0.049 0.000 1.413 53 H CB 1.459 31.181 29.762 -0.066 0.000 1.405 53 H HN -0.823 7.463 8.280 0.143 0.080 0.586 54 P HA -0.077 4.354 4.420 0.018 0.000 0.214 54 P C 1.241 178.616 177.300 0.125 0.000 1.162 54 P CA 1.990 65.117 63.100 0.045 0.000 0.874 54 P CB 0.876 32.577 31.700 0.001 0.000 0.784 55 R N -2.950 117.708 120.500 0.264 0.000 2.060 55 R HA -0.149 4.252 4.340 0.102 0.000 0.225 55 R C 1.093 177.305 176.300 -0.148 0.000 1.155 55 R CA 1.947 58.114 56.100 0.111 0.000 0.930 55 R CB 0.314 30.660 30.300 0.077 0.000 0.829 55 R HN -0.681 7.811 8.270 0.371 0.000 0.433 56 I N 0.656 121.032 120.570 -0.323 0.000 2.460 56 I HA -0.069 3.608 4.170 -1.099 -0.166 0.297 56 I C -0.809 175.051 176.117 -0.428 0.000 1.139 56 I CA 0.633 61.508 61.300 -0.708 0.000 1.340 56 I CB -1.157 36.340 38.000 -0.838 0.000 1.444 56 I HN -0.685 7.389 8.210 -0.226 0.000 0.557 57 S N 9.500 124.932 115.700 -0.446 0.000 2.456 57 S HA 0.280 4.616 4.470 -0.223 0.000 0.316 57 S C -1.232 173.166 174.600 -0.336 0.000 1.089 57 S CA -0.802 57.221 58.200 -0.296 0.000 1.101 57 S CB 2.309 65.383 63.200 -0.210 0.000 0.995 57 S HN 0.036 7.995 8.310 -0.585 0.000 0.468 58 V N 7.648 127.399 119.914 -0.272 0.000 2.339 58 V HA 0.183 4.330 4.120 -0.247 -0.176 0.261 58 V C 0.160 176.131 176.094 -0.206 0.000 1.058 58 V CA -1.202 60.973 62.300 -0.208 0.000 0.897 58 V CB -0.941 30.845 31.823 -0.062 0.000 1.052 58 V HN 0.655 8.702 8.190 -0.239 0.000 0.480 59 L N 8.121 129.262 121.223 -0.137 0.000 2.474 59 L HA -0.131 4.132 4.340 -0.128 0.000 0.259 59 L C 0.678 177.558 176.870 0.016 0.000 1.232 59 L CA 0.182 54.973 54.840 -0.082 0.000 0.821 59 L CB 0.004 42.035 42.059 -0.047 0.000 1.108 59 L HN 0.229 8.373 8.230 -0.144 0.000 0.495 60 N N 0.272 119.014 118.700 0.071 0.000 2.000 60 N HA -0.371 4.528 4.740 0.265 0.000 0.198 60 N C 1.178 176.760 175.510 0.121 0.000 1.057 60 N CA 2.985 56.126 53.050 0.152 0.000 0.858 60 N CB -0.452 38.108 38.487 0.121 0.000 1.057 60 N HN 0.190 8.595 8.380 0.042 0.000 0.423 61 D N -2.261 118.191 120.400 0.087 0.000 2.218 61 D HA -0.264 4.423 4.640 0.078 0.000 0.194 61 D C 0.565 176.934 176.300 0.114 0.000 1.007 61 D CA 2.703 56.754 54.000 0.085 0.000 0.879 61 D CB 0.202 41.043 40.800 0.068 0.000 0.918 61 D HN 0.066 8.478 8.370 0.070 0.000 0.449 62 G N -4.552 104.330 108.800 0.136 0.000 2.157 62 G HA2 -0.210 3.953 3.960 0.232 0.000 0.118 62 G HA3 -0.210 3.876 3.960 0.211 0.000 0.118 62 G C -1.437 173.635 174.900 0.287 0.000 1.032 62 G CA -0.171 45.059 45.100 0.216 0.000 0.697 62 G HN -0.191 8.051 8.290 0.106 0.111 0.495 63 T N 1.667 116.299 114.554 0.131 0.000 2.875 63 T HA 0.195 4.762 4.350 0.149 -0.127 0.284 63 T C -1.748 172.833 174.700 -0.199 0.000 0.995 63 T CA -0.323 61.801 62.100 0.040 0.000 1.060 63 T CB 1.679 70.548 68.868 0.002 0.000 0.967 63 T HN -0.587 7.701 8.240 0.079 0.000 0.476 64 L N 7.002 127.927 121.223 -0.497 0.000 2.270 64 L HA 0.280 4.275 4.340 -0.801 -0.136 0.286 64 L C -1.898 174.632 176.870 -0.566 0.000 1.059 64 L CA -1.050 53.270 54.840 -0.866 0.000 0.839 64 L CB 0.675 41.725 42.059 -1.683 0.000 1.221 64 L HN 0.037 8.018 8.230 -0.416 0.000 0.431 65 N N 5.814 124.205 118.700 -0.515 0.000 2.509 65 N HA 0.430 5.279 4.740 -0.113 -0.176 0.287 65 N C -1.639 173.547 175.510 -0.540 0.000 1.121 65 N CA -0.716 52.145 53.050 -0.314 0.000 0.977 65 N CB 2.961 41.331 38.487 -0.196 0.000 1.167 65 N HN 0.206 8.283 8.380 -0.505 0.000 0.476 66 F N 2.927 122.766 119.950 -0.185 0.000 2.513 66 F HA 0.399 4.996 4.527 -0.162 -0.167 0.358 66 F C 0.568 176.330 175.800 -0.063 0.000 1.118 66 F CA -1.604 56.300 58.000 -0.159 0.000 1.037 66 F CB 0.687 39.561 39.000 -0.209 0.000 1.276 66 F HN 0.724 9.024 8.300 0.151 0.090 0.446 67 S N 2.861 118.627 115.700 0.111 0.000 2.392 67 S HA -0.342 4.201 4.470 0.122 0.000 0.232 67 S C -1.285 173.511 174.600 0.327 0.000 1.041 67 S CA 3.069 61.394 58.200 0.208 0.000 1.026 67 S CB 0.519 63.892 63.200 0.289 0.000 0.845 67 S HN 0.039 8.364 8.310 0.024 0.000 0.465 68 H N -9.240 109.881 119.070 0.085 0.000 3.298 68 H HA 0.306 5.132 4.556 0.045 -0.243 0.328 68 H C -0.493 174.883 175.328 0.079 0.000 1.278 68 H CA -2.706 53.380 56.048 0.063 0.000 1.609 68 H CB -0.227 29.560 29.762 0.041 0.000 2.082 68 H HN -0.833 7.485 8.280 0.094 0.018 0.465 69 V N 1.503 121.412 119.914 -0.009 0.000 2.843 69 V HA 0.029 4.093 4.120 -0.093 0.000 0.305 69 V C -1.828 174.235 176.094 -0.051 0.000 1.065 69 V CA 0.333 62.579 62.300 -0.089 0.000 1.116 69 V CB 0.302 32.016 31.823 -0.182 0.000 0.968 69 V HN -0.418 7.789 8.190 0.029 0.000 0.487 70 L N 1.608 122.799 121.223 -0.053 0.000 2.319 70 L HA 0.418 4.764 4.340 0.010 0.000 0.267 70 L C 1.288 178.148 176.870 -0.016 0.000 1.011 70 L CA -1.992 52.840 54.840 -0.013 0.000 0.818 70 L CB 1.731 43.790 42.059 0.001 0.000 1.316 70 L HN -0.138 8.267 8.230 -0.064 -0.213 0.432 71 L N 0.417 121.640 121.223 0.000 0.000 2.261 71 L HA -0.320 4.017 4.340 -0.005 0.000 0.216 71 L C 1.970 178.838 176.870 -0.003 0.000 1.114 71 L CA 3.134 57.974 54.840 0.000 0.000 0.777 71 L CB -0.230 41.835 42.059 0.010 0.000 0.910 71 L HN 0.377 8.761 8.230 0.011 -0.147 0.440 72 S N -4.696 111.004 115.700 -0.001 0.000 2.501 72 S HA -0.084 4.384 4.470 -0.004 0.000 0.220 72 S C 0.527 175.119 174.600 -0.013 0.000 0.997 72 S CA 2.018 60.216 58.200 -0.003 0.000 0.919 72 S CB -0.366 62.839 63.200 0.007 0.000 0.778 72 S HN 0.000 8.268 8.310 0.004 0.045 0.523 73 D N 0.998 121.391 120.400 -0.012 0.000 2.317 73 D HA 0.048 4.700 4.640 0.020 0.000 0.211 73 D C 0.312 176.598 176.300 -0.023 0.000 0.966 73 D CA 1.739 55.744 54.000 0.007 0.000 0.876 73 D CB 0.674 41.483 40.800 0.014 0.000 0.927 73 D HN -0.121 8.054 8.370 -0.014 0.187 0.519 74 T N 2.504 117.020 114.554 -0.064 0.000 2.866 74 T HA -0.330 4.086 4.350 -0.169 -0.168 0.293 74 T C -0.126 174.450 174.700 -0.207 0.000 1.005 74 T CA 3.239 65.262 62.100 -0.128 0.000 1.162 74 T CB -0.031 68.803 68.868 -0.056 0.000 0.968 74 T HN -0.696 7.474 8.240 -0.046 0.042 0.530 75 G N 4.788 113.320 108.800 -0.445 0.000 2.566 75 G HA2 -0.018 3.727 3.960 -0.357 0.000 0.138 75 G HA3 -0.018 3.755 3.960 -0.311 0.000 0.138 75 G C -3.362 171.192 174.900 -0.576 0.000 1.133 75 G CA 0.110 44.934 45.100 -0.460 0.000 1.037 75 G HN -0.355 7.591 8.290 -0.573 0.000 0.491 76 V N 1.076 120.824 119.914 -0.277 0.000 2.638 76 V HA 0.646 4.964 4.120 0.052 -0.166 0.306 76 V C -1.263 174.780 176.094 -0.085 0.000 1.052 76 V CA -0.936 61.337 62.300 -0.045 0.000 0.885 76 V CB 2.949 34.819 31.823 0.078 0.000 0.999 76 V HN 0.040 8.054 8.190 -0.293 0.000 0.424 77 Y N 5.146 125.492 120.300 0.077 0.000 2.446 77 Y HA 0.336 5.155 4.550 0.167 -0.169 0.338 77 Y C -0.459 175.552 175.900 0.185 0.000 1.055 77 Y CA -2.003 56.219 58.100 0.203 0.000 1.101 77 Y CB 3.102 41.784 38.460 0.370 0.000 1.221 77 Y HN 1.031 9.608 8.280 0.495 0.000 0.460 78 T N 3.365 118.069 114.554 0.250 0.000 2.840 78 T HA 0.555 5.091 4.350 -0.006 -0.190 0.287 78 T C -1.501 173.049 174.700 -0.250 0.000 0.991 78 T CA -0.694 61.410 62.100 0.008 0.000 0.964 78 T CB 1.679 70.541 68.868 -0.010 0.000 0.954 78 T HN 0.261 8.671 8.240 0.282 0.000 0.438 79 C N 9.170 128.101 119.300 -0.615 0.000 2.265 79 C HA 0.421 4.297 4.460 -1.258 -0.171 0.332 79 C C -1.330 173.365 174.990 -0.492 0.000 1.248 79 C CA -2.343 56.050 59.018 -1.040 0.000 1.727 79 C CB 0.525 27.339 27.740 -1.543 0.000 2.348 79 C HN 0.620 8.571 8.230 -0.466 0.000 0.519 80 M N 8.606 127.988 119.600 -0.363 0.000 2.233 80 M HA 0.050 4.435 4.480 -0.158 0.000 0.355 80 M C -1.313 174.895 176.300 -0.153 0.000 1.191 80 M CA 0.372 55.559 55.300 -0.189 0.000 1.101 80 M CB 1.207 33.737 32.600 -0.116 0.000 1.592 80 M HN -0.239 7.809 8.290 -0.404 0.000 0.461 81 V N 4.320 124.174 119.914 -0.099 0.000 2.447 81 V HA 0.490 4.734 4.120 -0.065 -0.163 0.292 81 V C -1.259 174.797 176.094 -0.062 0.000 1.021 81 V CA -0.651 61.610 62.300 -0.065 0.000 0.850 81 V CB 1.675 33.480 31.823 -0.030 0.000 1.005 81 V HN 0.858 8.996 8.190 -0.087 0.000 0.426 82 T N 10.933 125.444 114.554 -0.073 0.000 2.786 82 T HA 0.356 4.642 4.350 -0.106 0.000 0.283 82 T C -2.141 172.480 174.700 -0.131 0.000 0.992 82 T CA -0.344 61.699 62.100 -0.095 0.000 0.954 82 T CB 1.371 70.197 68.868 -0.070 0.000 0.934 82 T HN 0.331 8.534 8.240 -0.061 0.000 0.440 83 N N 5.828 124.398 118.700 -0.217 0.000 2.242 83 N HA 0.322 4.956 4.740 -0.177 0.000 0.292 83 N C -0.391 174.961 175.510 -0.263 0.000 1.125 83 N CA -1.650 51.241 53.050 -0.265 0.000 0.783 83 N CB 2.733 40.962 38.487 -0.429 0.000 1.558 83 N HN 0.556 8.791 8.380 -0.242 0.000 0.472 84 V N 4.754 124.556 119.914 -0.186 0.000 2.794 84 V HA -0.302 3.750 4.120 -0.112 0.000 0.260 84 V C 0.040 176.035 176.094 -0.165 0.000 1.103 84 V CA 2.340 64.558 62.300 -0.138 0.000 1.125 84 V CB 0.426 32.195 31.823 -0.090 0.000 0.702 84 V HN 0.663 8.759 8.190 -0.157 0.000 0.494 85 A N -0.758 121.889 122.820 -0.288 0.000 1.871 85 A HA -0.023 4.229 4.320 -0.113 0.000 0.211 85 A C -0.693 176.702 177.584 -0.315 0.000 1.207 85 A CA 1.237 53.106 52.037 -0.279 0.000 0.620 85 A CB 0.427 19.234 19.000 -0.322 0.000 0.860 85 A HN -0.445 7.584 8.150 -0.376 -0.105 0.450 86 G N -4.358 104.057 108.800 -0.642 0.000 2.663 86 G HA2 0.135 4.020 3.960 -0.124 0.000 0.299 86 G HA3 0.135 4.041 3.960 -0.090 0.000 0.299 86 G C -3.422 171.311 174.900 -0.278 0.000 1.372 86 G CA -0.367 44.546 45.100 -0.311 0.000 0.781 86 G HN -0.388 7.337 8.290 -0.942 0.000 0.491 87 N N -2.378 116.286 118.700 -0.060 0.000 2.295 87 N HA 0.785 5.640 4.740 -0.081 -0.163 0.293 87 N C -1.345 174.189 175.510 0.040 0.000 1.040 87 N CA -1.066 51.962 53.050 -0.037 0.000 0.840 87 N CB 3.524 41.987 38.487 -0.040 0.000 1.468 87 N HN 0.084 8.476 8.380 0.020 0.000 0.478 88 S N -0.196 115.524 115.700 0.034 0.000 2.570 88 S HA 0.350 4.839 4.470 0.032 0.000 0.270 88 S C -2.576 172.017 174.600 -0.013 0.000 1.149 88 S CA -0.433 57.790 58.200 0.040 0.000 0.837 88 S CB 3.170 66.429 63.200 0.099 0.000 1.124 88 S HN 0.984 9.187 8.310 0.003 0.109 0.465 89 N N -1.512 117.171 118.700 -0.029 0.000 2.484 89 N HA 0.706 5.522 4.740 -0.113 -0.144 0.269 89 N C -1.923 173.546 175.510 -0.069 0.000 1.237 89 N CA -0.862 52.142 53.050 -0.077 0.000 0.838 89 N CB 3.562 42.001 38.487 -0.081 0.000 1.593 89 N HN -0.024 8.349 8.380 -0.012 0.000 0.485 90 A N -0.082 122.670 122.820 -0.113 0.000 2.435 90 A HA 0.552 4.852 4.320 -0.033 0.000 0.296 90 A C -1.922 175.627 177.584 -0.058 0.000 1.147 90 A CA -1.514 50.481 52.037 -0.069 0.000 0.775 90 A CB 3.184 22.149 19.000 -0.058 0.000 1.340 90 A HN 0.659 8.697 8.150 -0.187 0.000 0.427 91 S N -2.437 113.270 115.700 0.013 0.000 2.632 91 S HA 1.059 5.766 4.470 0.077 -0.192 0.289 91 S C -1.629 173.049 174.600 0.130 0.000 1.115 91 S CA -1.368 56.874 58.200 0.071 0.000 0.889 91 S CB 3.734 66.974 63.200 0.067 0.000 1.116 91 S HN 0.175 8.498 8.310 0.022 0.000 0.486 92 A N -2.223 120.716 122.820 0.198 0.000 2.599 92 A HA 0.384 4.815 4.320 0.184 0.000 0.294 92 A C -3.236 174.511 177.584 0.271 0.000 1.055 92 A CA 0.012 52.179 52.037 0.218 0.000 0.683 92 A CB 3.376 22.505 19.000 0.216 0.000 1.278 92 A HN 0.304 8.586 8.150 0.219 0.000 0.412 93 Y N 1.430 121.800 120.300 0.116 0.000 2.387 93 Y HA 0.723 5.532 4.550 0.165 -0.160 0.336 93 Y C -2.397 173.540 175.900 0.062 0.000 1.067 93 Y CA -1.292 56.873 58.100 0.109 0.000 1.114 93 Y CB 4.040 42.538 38.460 0.062 0.000 1.208 93 Y HN -0.232 8.414 8.280 0.287 -0.194 0.458 94 L N 6.461 127.503 121.223 -0.301 0.000 2.343 94 L HA 0.755 5.264 4.340 -0.068 -0.210 0.278 94 L C -2.348 174.411 176.870 -0.185 0.000 0.996 94 L CA -1.200 53.519 54.840 -0.202 0.000 0.831 94 L CB 3.629 45.478 42.059 -0.349 0.000 1.232 94 L HN 0.304 8.048 8.230 -0.811 0.000 0.413 95 N N 6.137 124.871 118.700 0.057 0.000 2.426 95 N HA 0.189 5.030 4.740 0.169 0.000 0.275 95 N C -2.179 173.335 175.510 0.006 0.000 1.019 95 N CA -0.997 52.127 53.050 0.122 0.000 0.941 95 N CB 2.129 40.729 38.487 0.189 0.000 1.123 95 N HN 0.104 8.527 8.380 0.072 0.000 0.486 96 V N 6.690 126.603 119.914 -0.002 0.000 2.349 96 V HA 0.615 4.967 4.120 -0.035 -0.253 0.284 96 V C -1.056 175.040 176.094 0.003 0.000 1.014 96 V CA -2.066 60.220 62.300 -0.023 0.000 0.826 96 V CB 0.717 32.511 31.823 -0.049 0.000 1.009 96 V HN -0.372 7.832 8.190 0.023 0.000 0.431 97 S N 6.028 121.731 115.700 0.005 0.000 2.442 97 S HA 0.250 4.730 4.470 0.016 0.000 0.297 97 S C -0.187 174.419 174.600 0.009 0.000 1.131 97 S CA -1.846 56.361 58.200 0.011 0.000 1.092 97 S CB 1.235 64.442 63.200 0.012 0.000 0.998 97 S HN -0.213 8.096 8.310 -0.002 0.000 0.478 98 S N 7.020 122.727 115.700 0.011 0.000 2.537 98 S HA -0.221 4.389 4.470 0.014 -0.132 0.286 98 S C 0.293 174.899 174.600 0.011 0.000 1.299 98 S CA 0.663 58.871 58.200 0.012 0.000 1.067 98 S CB 0.179 63.387 63.200 0.014 0.000 0.864 98 S HN 0.524 8.842 8.310 0.013 0.000 0.494 99 G N 3.739 112.546 108.800 0.012 0.000 2.662 99 G HA2 -0.273 3.693 3.960 0.010 0.000 0.686 99 G HA3 -0.273 3.692 3.960 0.008 0.000 0.686 99 G C -2.692 172.213 174.900 0.008 0.000 1.271 99 G CA -1.012 44.094 45.100 0.010 0.000 0.816 99 G HN -0.039 8.260 8.290 0.014 0.000 0.608 100 P HA 0.085 4.509 4.420 0.006 0.000 0.288 100 P C -1.186 176.116 177.300 0.004 0.000 1.291 100 P CA -0.737 62.366 63.100 0.005 0.000 0.766 100 P CB 1.165 32.868 31.700 0.005 0.000 1.242 101 S N -1.823 113.879 115.700 0.003 0.000 2.484 101 S HA 0.148 4.620 4.470 0.003 0.000 0.242 101 S C -0.395 174.207 174.600 0.002 0.000 1.158 101 S CA -0.246 57.955 58.200 0.002 0.000 1.162 101 S CB -0.566 62.635 63.200 0.001 0.000 0.850 101 S HN 0.050 8.362 8.310 0.003 0.000 0.477 102 S N -0.662 115.039 115.700 0.002 0.000 2.661 102 S HA 0.362 4.833 4.470 0.002 0.000 0.285 102 S C -0.803 173.799 174.600 0.002 0.000 1.138 102 S CA -0.994 57.207 58.200 0.002 0.000 0.855 102 S CB 1.634 64.835 63.200 0.002 0.000 1.136 102 S HN -0.100 8.142 8.310 0.003 0.070 0.484 103 G N 0.000 108.801 108.800 0.002 0.000 5.446 103 G HA2 0.000 nan 3.960 nan 0.000 0.244 103 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 103 G CA 0.000 45.101 45.100 0.002 0.000 0.502 103 G HN 0.000 8.291 8.290 0.001 0.000 0.925