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 2d7o_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGAIN SRHVSAYGPG LSHGMVNKPA TFTIVTKDAG EGGLSLAVEG DATA SEQUENCE PSKAEITCKD NKDGTCTVSY LPTAPGDYSI IVRFDDKHIP GSPFTAKITG DATA SEQUENCE DDSMRSGPSS G 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N 1.557 117.258 115.700 0.001 0.000 2.420 2 S HA 0.191 4.662 4.470 0.001 0.000 0.313 2 S C 0.075 174.675 174.600 0.001 0.000 1.079 2 S CA -0.065 58.136 58.200 0.001 0.000 1.104 2 S CB 0.844 64.044 63.200 0.001 0.000 0.969 2 S HN 0.048 8.358 8.310 0.001 0.000 0.471 3 S N 2.444 118.145 115.700 0.001 0.000 3.425 3 S HA -0.286 4.185 4.470 0.002 0.000 0.377 3 S C 0.250 174.851 174.600 0.001 0.000 0.989 3 S CA 0.550 58.751 58.200 0.001 0.000 1.183 3 S CB -0.515 62.686 63.200 0.001 0.000 0.908 3 S HN 0.691 9.001 8.310 0.001 0.000 0.472 4 G N 0.968 109.768 108.800 0.001 0.000 2.770 4 G HA2 -0.180 3.780 3.960 0.001 0.000 0.212 4 G HA3 -0.180 3.780 3.960 0.001 0.000 0.212 4 G C 0.097 174.998 174.900 0.001 0.000 1.357 4 G CA 1.089 46.190 45.100 0.001 0.000 0.837 4 G HN 0.125 8.405 8.290 0.001 0.012 0.610 5 S N -1.858 113.842 115.700 0.001 0.000 3.682 5 S HA -0.176 4.295 4.470 0.002 0.000 0.354 5 S C -0.519 174.082 174.600 0.002 0.000 1.034 5 S CA 0.355 58.556 58.200 0.002 0.000 1.084 5 S CB 0.013 63.214 63.200 0.002 0.000 0.903 5 S HN -0.270 8.040 8.310 0.001 0.000 0.470 6 S N 0.837 116.537 115.700 0.000 0.000 2.525 6 S HA 0.176 4.646 4.470 0.000 0.000 0.242 6 S C 0.347 174.945 174.600 -0.003 0.000 1.164 6 S CA 0.274 58.473 58.200 -0.001 0.000 1.154 6 S CB 0.291 63.491 63.200 -0.001 0.000 0.875 6 S HN -0.157 8.146 8.310 0.000 0.007 0.482 7 G N 1.842 110.641 108.800 -0.001 0.000 4.464 7 G HA2 0.228 4.185 3.960 -0.005 0.000 0.297 7 G HA3 0.228 4.188 3.960 -0.001 0.000 0.297 7 G C -0.898 174.001 174.900 -0.002 0.000 1.342 7 G CA -0.679 44.419 45.100 -0.003 0.000 1.335 7 G HN -0.020 8.203 8.290 0.000 0.067 0.609 8 A N 0.881 123.698 122.820 -0.005 0.000 2.532 8 A HA -0.073 4.249 4.320 0.004 0.000 0.248 8 A C 0.083 177.665 177.584 -0.002 0.000 1.118 8 A CA -0.002 52.034 52.037 -0.002 0.000 0.805 8 A CB 0.493 19.491 19.000 -0.004 0.000 1.068 8 A HN -0.478 7.608 8.150 -0.007 0.060 0.518 9 I N -0.900 119.674 120.570 0.007 0.000 2.235 9 I HA -0.208 3.968 4.170 0.010 0.000 0.241 9 I C 0.406 176.527 176.117 0.008 0.000 1.085 9 I CA 0.947 62.255 61.300 0.013 0.000 1.378 9 I CB -0.312 37.702 38.000 0.025 0.000 1.076 9 I HN 0.020 8.237 8.210 0.012 0.000 0.415 10 N N 0.809 119.515 118.700 0.010 0.000 2.511 10 N HA 0.074 4.798 4.740 -0.028 0.000 0.249 10 N C -1.319 174.075 175.510 -0.193 0.000 0.971 10 N CA -0.055 52.983 53.050 -0.020 0.000 0.938 10 N CB 0.893 39.471 38.487 0.151 0.000 1.131 10 N HN -0.242 8.153 8.380 0.024 0.000 0.505 11 S N 1.357 116.879 115.700 -0.296 0.000 2.931 11 S HA 0.001 4.286 4.470 -0.308 0.000 0.251 11 S C -0.462 173.857 174.600 -0.468 0.000 1.078 11 S CA 0.270 58.275 58.200 -0.325 0.000 0.835 11 S CB 1.486 64.604 63.200 -0.136 0.000 0.798 11 S HN 0.290 8.475 8.310 -0.209 0.000 0.495 12 R N 3.516 123.836 120.500 -0.301 0.000 2.402 12 R HA -0.099 4.173 4.340 -0.114 0.000 0.331 12 R C -0.403 175.803 176.300 -0.155 0.000 1.040 12 R CA 0.045 56.051 56.100 -0.155 0.000 0.980 12 R CB -1.538 28.774 30.300 0.019 0.000 0.967 12 R HN 0.060 8.210 8.270 -0.200 0.000 0.440 13 H N 2.620 121.686 119.070 -0.007 0.000 2.895 13 H HA 0.263 4.819 4.556 0.000 0.000 0.373 13 H C -1.217 174.070 175.328 -0.069 0.000 1.174 13 H CA -1.496 54.543 56.048 -0.015 0.000 1.144 13 H CB 3.564 33.337 29.762 0.017 0.000 1.793 13 H HN -0.062 8.198 8.280 -0.034 0.000 0.551 14 V N 0.666 120.623 119.914 0.071 0.000 2.588 14 V HA 0.401 4.661 4.120 -0.004 -0.142 0.304 14 V C -1.510 174.645 176.094 0.101 0.000 1.042 14 V CA -1.333 60.967 62.300 0.001 0.000 0.877 14 V CB 2.885 34.618 31.823 -0.150 0.000 0.996 14 V HN 0.183 8.438 8.190 0.107 0.000 0.425 15 S N 4.693 120.473 115.700 0.134 0.000 2.541 15 S HA 0.250 4.919 4.470 0.331 0.000 0.280 15 S C -1.892 172.814 174.600 0.177 0.000 1.112 15 S CA -1.511 56.823 58.200 0.224 0.000 0.925 15 S CB 2.472 65.791 63.200 0.198 0.000 1.067 15 S HN -0.015 8.357 8.310 0.103 0.000 0.479 16 A N 4.652 127.495 122.820 0.038 0.000 2.312 16 A HA 0.636 5.090 4.320 -0.031 -0.153 0.326 16 A C -1.399 176.066 177.584 -0.199 0.000 1.172 16 A CA -1.356 50.536 52.037 -0.241 0.000 0.821 16 A CB 2.235 20.809 19.000 -0.709 0.000 1.166 16 A HN 0.342 8.610 8.150 0.198 0.000 0.493 17 Y N -1.011 119.203 120.300 -0.143 0.000 2.362 17 Y HA 0.325 4.788 4.550 -0.145 0.000 0.326 17 Y C -2.286 173.600 175.900 -0.022 0.000 1.083 17 Y CA -0.916 57.129 58.100 -0.092 0.000 1.073 17 Y CB 1.994 40.431 38.460 -0.037 0.000 1.211 17 Y HN 0.807 8.945 8.280 -0.236 0.000 0.433 18 G N 1.093 109.874 108.800 -0.032 0.000 2.322 18 G HA2 0.088 4.035 3.960 -0.022 0.000 0.295 18 G HA3 0.088 4.004 3.960 -0.073 0.000 0.295 18 G C -2.678 172.195 174.900 -0.045 0.000 1.369 18 G CA -0.172 44.897 45.100 -0.052 0.000 0.821 18 G HN -0.368 7.925 8.290 0.006 0.000 0.536 19 P HA 0.053 4.365 4.420 -0.179 0.000 0.217 19 P C 1.095 178.226 177.300 -0.281 0.000 1.151 19 P CA 1.955 64.945 63.100 -0.184 0.000 0.828 19 P CB 0.631 32.232 31.700 -0.165 0.000 0.788 20 G N -1.554 107.146 108.800 -0.166 0.000 2.471 20 G HA2 -0.270 3.675 3.960 -0.248 0.000 0.219 20 G HA3 -0.270 3.629 3.960 -0.103 0.000 0.219 20 G C -0.319 174.504 174.900 -0.129 0.000 1.125 20 G CA 1.676 46.675 45.100 -0.168 0.000 0.775 20 G HN -0.310 7.927 8.290 -0.088 0.000 0.548 21 L N -2.203 118.911 121.223 -0.182 0.000 2.127 21 L HA -0.222 3.971 4.340 -0.245 0.000 0.203 21 L C 1.786 178.628 176.870 -0.047 0.000 1.080 21 L CA 2.253 56.963 54.840 -0.218 0.000 0.768 21 L CB -0.133 41.696 42.059 -0.383 0.000 0.924 21 L HN -0.450 7.553 8.230 -0.150 0.137 0.444 22 S N -3.674 112.011 115.700 -0.025 0.000 2.383 22 S HA -0.159 4.382 4.470 0.119 0.000 0.227 22 S C -0.134 174.584 174.600 0.196 0.000 1.026 22 S CA 3.174 61.435 58.200 0.102 0.000 0.981 22 S CB 0.873 64.169 63.200 0.159 0.000 0.818 22 S HN -0.748 7.517 8.310 -0.074 0.000 0.472 23 H N -5.955 113.137 119.070 0.037 0.000 2.849 23 H HA 0.369 5.171 4.556 0.075 -0.201 0.271 23 H C -2.231 173.112 175.328 0.026 0.000 1.461 23 H CA -0.471 55.606 56.048 0.048 0.000 1.146 23 H CB 1.652 31.438 29.762 0.041 0.000 1.834 23 H HN -0.238 7.913 8.280 -0.215 0.000 0.555 24 G N -3.846 105.036 108.800 0.135 0.000 2.428 24 G HA2 0.203 4.120 3.960 -0.071 0.000 0.304 24 G HA3 0.203 4.120 3.960 -0.071 0.000 0.304 24 G C -3.270 171.684 174.900 0.091 0.000 1.303 24 G CA 0.565 45.672 45.100 0.012 0.000 0.825 24 G HN 0.438 8.909 8.290 0.302 0.000 0.484 25 M N -2.042 117.569 119.600 0.018 0.000 2.550 25 M HA 0.545 5.306 4.480 0.075 -0.235 0.292 25 M C -0.868 175.441 176.300 0.015 0.000 1.221 25 M CA -0.477 54.847 55.300 0.040 0.000 0.873 25 M CB 4.994 37.615 32.600 0.036 0.000 1.727 25 M HN 0.029 8.288 8.290 -0.052 0.000 0.459 26 V N 0.573 120.515 119.914 0.047 0.000 2.872 26 V HA -0.346 3.810 4.120 0.060 0.000 0.307 26 V C 0.117 176.221 176.094 0.018 0.000 1.072 26 V CA 1.566 63.896 62.300 0.050 0.000 1.148 26 V CB -0.001 31.864 31.823 0.070 0.000 0.954 26 V HN 0.100 8.327 8.190 0.062 0.000 0.490 27 N N 1.110 119.818 118.700 0.013 0.000 2.747 27 N HA -0.372 4.370 4.740 0.003 0.000 0.249 27 N C -1.491 174.000 175.510 -0.031 0.000 1.107 27 N CA 1.693 54.742 53.050 -0.002 0.000 0.707 27 N CB -0.902 37.590 38.487 0.007 0.000 1.054 27 N HN -0.021 8.377 8.380 0.029 0.000 0.555 28 K N -2.031 118.330 120.400 -0.065 0.000 2.535 28 K HA 0.420 4.689 4.320 -0.084 0.000 0.250 28 K C -2.516 173.966 176.600 -0.196 0.000 0.948 28 K CA -3.189 53.034 56.287 -0.105 0.000 0.796 28 K CB 2.485 34.929 32.500 -0.094 0.000 1.216 28 K HN -0.679 7.511 8.250 -0.067 0.019 0.432 29 P HA -0.032 4.289 4.420 -0.278 -0.068 0.268 29 P C -1.143 175.956 177.300 -0.335 0.000 1.282 29 P CA -0.381 62.572 63.100 -0.244 0.000 0.880 29 P CB -0.705 30.908 31.700 -0.144 0.000 0.971 30 A N 7.957 130.394 122.820 -0.639 0.000 2.489 30 A HA -0.051 4.030 4.320 -0.399 0.000 0.289 30 A C -0.574 176.880 177.584 -0.216 0.000 1.216 30 A CA 0.033 51.715 52.037 -0.592 0.000 0.883 30 A CB 0.120 18.407 19.000 -1.188 0.000 1.110 30 A HN 0.765 8.263 8.150 -0.949 0.082 0.523 31 T N 3.510 117.989 114.554 -0.125 0.000 2.806 31 T HA 0.821 5.310 4.350 -0.118 -0.209 0.290 31 T C -0.775 173.938 174.700 0.021 0.000 0.966 31 T CA -2.613 59.437 62.100 -0.085 0.000 1.060 31 T CB 0.926 69.709 68.868 -0.141 0.000 0.927 31 T HN -0.349 7.791 8.240 -0.166 0.000 0.485 32 F N 1.095 120.921 119.950 -0.207 0.000 2.685 32 F HA 0.426 4.778 4.527 -0.291 0.000 0.315 32 F C -2.871 172.732 175.800 -0.327 0.000 1.126 32 F CA -1.638 56.199 58.000 -0.272 0.000 0.950 32 F CB 2.014 40.862 39.000 -0.253 0.000 1.360 32 F HN 0.242 8.218 8.300 -0.539 0.000 0.469 33 T N 1.664 115.957 114.554 -0.434 0.000 2.823 33 T HA 0.369 4.430 4.350 -0.483 0.000 0.279 33 T C -1.484 172.988 174.700 -0.380 0.000 0.998 33 T CA -0.401 61.352 62.100 -0.579 0.000 0.994 33 T CB 1.985 70.305 68.868 -0.913 0.000 0.960 33 T HN 0.075 8.055 8.240 -0.434 0.000 0.448 34 I N 6.600 127.046 120.570 -0.207 0.000 2.355 34 I HA 0.178 4.464 4.170 0.014 -0.108 0.288 34 I C -0.683 175.439 176.117 0.009 0.000 0.999 34 I CA -1.074 60.204 61.300 -0.037 0.000 1.163 34 I CB 1.152 39.152 38.000 -0.001 0.000 1.316 34 I HN 0.114 8.176 8.210 -0.246 0.000 0.454 35 V N 9.047 129.017 119.914 0.093 0.000 2.400 35 V HA -0.124 4.058 4.120 0.104 0.000 0.263 35 V C -0.618 175.477 176.094 0.003 0.000 1.026 35 V CA 1.200 63.555 62.300 0.091 0.000 1.077 35 V CB -0.856 31.044 31.823 0.128 0.000 1.054 35 V HN 0.922 9.093 8.190 0.136 0.100 0.477 36 T N 1.404 115.944 114.554 -0.024 0.000 3.231 36 T HA 0.399 4.664 4.350 -0.143 0.000 0.292 36 T C 0.978 175.650 174.700 -0.047 0.000 1.001 36 T CA -1.089 60.962 62.100 -0.080 0.000 0.920 36 T CB 0.110 68.929 68.868 -0.082 0.000 1.140 36 T HN -0.095 8.144 8.240 -0.002 0.000 0.525 37 K N 1.525 121.914 120.400 -0.018 0.000 2.148 37 K HA -0.246 4.072 4.320 -0.003 0.000 0.204 37 K C 0.110 176.705 176.600 -0.010 0.000 1.050 37 K CA 2.965 59.248 56.287 -0.006 0.000 0.942 37 K CB -0.764 31.739 32.500 0.005 0.000 0.724 37 K HN -0.030 8.217 8.250 -0.005 0.000 0.446 38 D N -1.465 118.921 120.400 -0.022 0.000 2.290 38 D HA 0.009 4.644 4.640 -0.008 0.000 0.224 38 D C 1.265 177.551 176.300 -0.022 0.000 0.967 38 D CA 1.648 55.636 54.000 -0.020 0.000 0.893 38 D CB -0.070 40.715 40.800 -0.025 0.000 1.037 38 D HN -0.277 8.056 8.370 -0.029 0.019 0.477 39 A N -0.810 121.956 122.820 -0.090 0.000 1.909 39 A HA -0.298 3.990 4.320 -0.054 0.000 0.221 39 A C 0.609 178.247 177.584 0.091 0.000 1.223 39 A CA 1.445 53.396 52.037 -0.143 0.000 0.658 39 A CB 0.137 18.724 19.000 -0.688 0.000 0.831 39 A HN -0.043 8.036 8.150 -0.119 0.000 0.462 40 G N -2.193 106.640 108.800 0.055 0.000 2.750 40 G HA2 -0.300 3.699 3.960 0.064 0.000 0.686 40 G HA3 -0.300 3.724 3.960 0.107 0.000 0.686 40 G C -1.678 173.339 174.900 0.195 0.000 1.395 40 G CA -0.672 44.493 45.100 0.108 0.000 0.918 40 G HN -0.692 7.590 8.290 -0.017 -0.002 0.594 41 E N -0.462 119.816 120.200 0.130 0.000 3.072 41 E HA -0.250 4.187 4.350 0.145 0.000 0.241 41 E C 0.464 177.155 176.600 0.150 0.000 0.962 41 E CA 1.803 58.281 56.400 0.131 0.000 0.955 41 E CB -0.239 29.503 29.700 0.071 0.000 0.899 41 E HN 0.157 8.569 8.360 0.086 0.000 0.547 42 G N 2.368 111.282 108.800 0.190 0.000 3.433 42 G HA2 0.145 4.090 3.960 -0.026 0.000 0.173 42 G HA3 0.145 4.039 3.960 -0.110 0.000 0.173 42 G C -1.507 173.336 174.900 -0.094 0.000 1.196 42 G CA 0.187 45.286 45.100 -0.002 0.000 1.062 42 G HN -0.059 8.390 8.290 0.264 0.000 0.699 43 G N 0.015 108.600 108.800 -0.358 0.000 4.975 43 G HA2 0.221 4.130 3.960 -0.086 0.000 0.312 43 G HA3 0.221 4.026 3.960 -0.258 0.000 0.312 43 G C -1.416 173.428 174.900 -0.093 0.000 1.425 43 G CA -0.481 44.492 45.100 -0.213 0.000 1.076 43 G HN 0.130 7.894 8.290 -0.877 0.000 0.586 44 L N 2.311 123.644 121.223 0.184 0.000 2.397 44 L HA 0.555 5.371 4.340 0.499 -0.177 0.271 44 L C -0.648 176.314 176.870 0.153 0.000 1.148 44 L CA -0.083 54.966 54.840 0.349 0.000 0.825 44 L CB 1.752 44.040 42.059 0.382 0.000 1.117 44 L HN -0.311 8.047 8.230 0.214 0.000 0.456 45 S N 5.319 121.095 115.700 0.127 0.000 2.568 45 S HA 0.347 4.856 4.470 0.065 0.000 0.293 45 S C -1.722 172.923 174.600 0.075 0.000 1.089 45 S CA -1.167 57.075 58.200 0.071 0.000 0.945 45 S CB 2.965 66.184 63.200 0.032 0.000 1.077 45 S HN 0.612 9.017 8.310 0.158 0.000 0.485 46 L N 2.434 123.698 121.223 0.068 0.000 2.438 46 L HA 0.588 5.118 4.340 0.096 -0.132 0.270 46 L C -0.917 175.993 176.870 0.067 0.000 0.972 46 L CA -0.449 54.443 54.840 0.086 0.000 0.831 46 L CB 3.248 45.373 42.059 0.110 0.000 1.273 46 L HN 0.274 8.539 8.230 0.058 0.000 0.405 47 A N 3.212 126.069 122.820 0.061 0.000 2.594 47 A HA 0.325 4.673 4.320 0.046 0.000 0.295 47 A C -2.959 174.642 177.584 0.028 0.000 1.071 47 A CA -0.579 51.484 52.037 0.043 0.000 0.685 47 A CB 3.770 22.791 19.000 0.035 0.000 1.285 47 A HN 0.699 8.889 8.150 0.068 0.000 0.405 48 V N 0.494 120.417 119.914 0.015 0.000 2.577 48 V HA 0.603 4.936 4.120 -0.022 -0.226 0.303 48 V C -0.958 175.143 176.094 0.011 0.000 1.042 48 V CA -1.565 60.728 62.300 -0.012 0.000 0.872 48 V CB 3.163 34.937 31.823 -0.081 0.000 0.998 48 V HN 0.148 8.353 8.190 0.025 0.000 0.423 49 E N 7.854 128.053 120.200 -0.002 0.000 2.267 49 E HA 0.323 4.659 4.350 -0.024 0.000 0.248 49 E C -1.431 175.105 176.600 -0.107 0.000 0.899 49 E CA -1.117 55.264 56.400 -0.032 0.000 0.764 49 E CB 1.950 31.637 29.700 -0.021 0.000 1.227 49 E HN 0.745 8.979 8.360 -0.003 0.125 0.421 50 G N 2.727 111.407 108.800 -0.201 0.000 2.947 50 G HA2 0.372 4.116 3.960 -0.360 0.000 0.293 50 G HA3 0.372 3.754 3.960 -0.964 0.000 0.293 50 G C -2.616 172.057 174.900 -0.378 0.000 1.243 50 G CA -0.414 44.405 45.100 -0.469 0.000 0.802 50 G HN -0.058 8.156 8.290 -0.127 0.000 0.560 51 P HA 0.088 4.409 4.420 -0.165 0.000 0.239 51 P C -1.589 175.632 177.300 -0.132 0.000 1.184 51 P CA 0.991 63.947 63.100 -0.241 0.000 0.760 51 P CB 0.396 31.967 31.700 -0.215 0.000 0.884 52 S N -4.224 111.404 115.700 -0.120 0.000 2.578 52 S HA 0.017 4.497 4.470 0.017 0.000 0.285 52 S C -1.867 172.803 174.600 0.116 0.000 1.126 52 S CA -0.879 57.343 58.200 0.037 0.000 0.878 52 S CB 2.011 65.279 63.200 0.113 0.000 1.091 52 S HN -0.865 7.179 8.310 -0.257 0.112 0.450 53 K N 4.217 124.672 120.400 0.090 0.000 2.378 53 K HA -0.096 4.280 4.320 0.093 0.000 0.288 53 K C -0.962 175.717 176.600 0.132 0.000 1.057 53 K CA 0.213 56.558 56.287 0.096 0.000 0.971 53 K CB 0.241 32.777 32.500 0.059 0.000 0.975 53 K HN 0.193 8.481 8.250 0.063 0.000 0.475 54 A N 6.616 129.526 122.820 0.150 0.000 2.291 54 A HA 0.221 4.692 4.320 0.141 -0.067 0.311 54 A C -0.794 176.862 177.584 0.121 0.000 1.224 54 A CA -0.816 51.309 52.037 0.148 0.000 0.821 54 A CB 1.688 20.789 19.000 0.168 0.000 1.172 54 A HN 0.183 8.418 8.150 0.142 0.000 0.494 55 E N 2.045 122.309 120.200 0.107 0.000 2.459 55 E HA -0.130 4.266 4.350 0.077 0.000 0.264 55 E C -0.959 175.714 176.600 0.122 0.000 1.055 55 E CA 0.400 56.855 56.400 0.090 0.000 0.957 55 E CB 1.299 31.038 29.700 0.065 0.000 0.952 55 E HN 0.316 8.736 8.360 0.099 0.000 0.448 56 I N 0.537 121.168 120.570 0.102 0.000 2.478 56 I HA 0.270 4.703 4.170 0.165 -0.164 0.287 56 I C 0.304 176.462 176.117 0.068 0.000 1.042 56 I CA -1.270 60.103 61.300 0.122 0.000 1.067 56 I CB 2.514 40.597 38.000 0.140 0.000 1.233 56 I HN 0.245 8.501 8.210 0.077 0.000 0.431 57 T N 7.980 122.559 114.554 0.042 0.000 2.902 57 T HA 0.211 4.566 4.350 0.008 0.000 0.280 57 T C -1.935 172.750 174.700 -0.026 0.000 0.992 57 T CA -0.834 61.266 62.100 0.000 0.000 1.015 57 T CB 1.193 70.047 68.868 -0.023 0.000 1.044 57 T HN 0.318 8.590 8.240 0.054 0.000 0.520 58 C N 3.887 123.167 119.300 -0.033 0.000 2.481 58 C HA 0.433 4.968 4.460 -0.076 -0.120 0.324 58 C C -1.694 173.264 174.990 -0.055 0.000 1.170 58 C CA -1.502 57.488 59.018 -0.047 0.000 1.361 58 C CB 2.625 30.354 27.740 -0.018 0.000 1.977 58 C HN 0.224 8.439 8.230 -0.025 0.000 0.459 59 K N 6.781 127.135 120.400 -0.078 0.000 2.267 59 K HA 0.289 4.577 4.320 -0.053 0.000 0.246 59 K C -1.335 175.230 176.600 -0.058 0.000 0.954 59 K CA -1.104 55.141 56.287 -0.069 0.000 0.824 59 K CB 3.085 35.531 32.500 -0.089 0.000 1.167 59 K HN 0.149 8.337 8.250 -0.103 0.000 0.431 60 D N 1.802 122.176 120.400 -0.043 0.000 2.427 60 D HA 0.191 4.812 4.640 -0.032 0.000 0.226 60 D C 0.040 176.320 176.300 -0.033 0.000 1.076 60 D CA 0.024 54.005 54.000 -0.032 0.000 0.849 60 D CB 0.699 41.487 40.800 -0.019 0.000 1.052 60 D HN 0.263 8.609 8.370 -0.040 0.000 0.515 61 N N 2.399 121.076 118.700 -0.037 0.000 2.494 61 N HA -0.071 4.647 4.740 -0.036 0.000 0.182 61 N C 0.471 175.968 175.510 -0.021 0.000 1.076 61 N CA 0.723 53.753 53.050 -0.034 0.000 0.908 61 N CB 0.528 38.992 38.487 -0.039 0.000 0.967 61 N HN 0.281 8.636 8.380 -0.040 0.000 0.449 62 K N -4.271 116.119 120.400 -0.015 0.000 2.884 62 K HA -0.344 3.973 4.320 -0.004 0.000 0.247 62 K C -1.297 175.299 176.600 -0.007 0.000 0.951 62 K CA 1.663 57.945 56.287 -0.008 0.000 0.706 62 K CB -1.953 30.542 32.500 -0.008 0.000 1.240 62 K HN 0.250 8.430 8.250 -0.017 0.060 0.484 63 D N -2.716 117.680 120.400 -0.008 0.000 2.526 63 D HA 0.040 4.678 4.640 -0.003 0.000 0.293 63 D C 0.166 176.465 176.300 -0.001 0.000 1.081 63 D CA 0.987 54.984 54.000 -0.005 0.000 0.924 63 D CB 1.332 42.128 40.800 -0.007 0.000 1.498 63 D HN -0.003 8.313 8.370 -0.011 0.047 0.497 64 G N -1.728 107.070 108.800 -0.003 0.000 3.977 64 G HA2 -0.115 3.845 3.960 0.001 0.000 0.224 64 G HA3 -0.115 3.847 3.960 0.004 0.000 0.224 64 G C -2.305 172.595 174.900 -0.000 0.000 0.978 64 G CA 0.112 45.212 45.100 0.000 0.000 1.222 64 G HN -0.162 8.124 8.290 -0.008 0.000 0.696 65 T N -5.229 109.318 114.554 -0.012 0.000 2.665 65 T HA 0.218 4.558 4.350 -0.016 0.000 0.303 65 T C -2.251 172.419 174.700 -0.050 0.000 1.334 65 T CA -1.259 60.826 62.100 -0.024 0.000 1.011 65 T CB 2.529 71.385 68.868 -0.020 0.000 1.573 65 T HN -0.711 7.520 8.240 -0.016 0.000 0.492 66 C N 0.989 120.238 119.300 -0.086 0.000 2.599 66 C HA 0.270 4.673 4.460 -0.096 0.000 0.354 66 C C -1.336 173.525 174.990 -0.214 0.000 1.092 66 C CA -0.690 58.259 59.018 -0.115 0.000 1.280 66 C CB 2.882 30.574 27.740 -0.081 0.000 1.829 66 C HN 0.201 8.373 8.230 -0.095 0.000 0.454 67 T N 8.342 122.761 114.554 -0.224 0.000 2.806 67 T HA 0.319 4.552 4.350 -0.427 -0.139 0.290 67 T C -1.184 173.286 174.700 -0.384 0.000 0.966 67 T CA 1.248 63.152 62.100 -0.326 0.000 1.060 67 T CB 1.084 69.813 68.868 -0.232 0.000 0.927 67 T HN 0.399 8.541 8.240 -0.163 0.000 0.485 68 V N 7.242 126.756 119.914 -0.668 0.000 2.925 68 V HA 0.379 4.458 4.120 -0.303 -0.141 0.311 68 V C -1.894 173.903 176.094 -0.494 0.000 1.104 68 V CA -1.398 60.553 62.300 -0.581 0.000 0.954 68 V CB 4.473 35.923 31.823 -0.620 0.000 1.022 68 V HN -0.224 7.413 8.190 -0.923 0.000 0.427 69 S N 2.896 118.513 115.700 -0.138 0.000 2.619 69 S HA 0.743 5.475 4.470 -0.021 -0.274 0.280 69 S C -1.247 173.395 174.600 0.070 0.000 1.150 69 S CA -0.951 57.221 58.200 -0.047 0.000 0.978 69 S CB 2.673 65.805 63.200 -0.113 0.000 1.041 69 S HN 0.233 8.493 8.310 -0.082 0.000 0.485 70 Y N 2.785 123.121 120.300 0.060 0.000 2.364 70 Y HA 0.889 5.662 4.550 0.011 -0.215 0.340 70 Y C -2.482 173.382 175.900 -0.059 0.000 0.975 70 Y CA -3.071 55.033 58.100 0.007 0.000 1.089 70 Y CB 2.829 41.295 38.460 0.009 0.000 1.192 70 Y HN 0.127 8.318 8.280 -0.147 0.000 0.454 71 L N 5.717 126.996 121.223 0.093 0.000 2.283 71 L HA 0.656 5.085 4.340 -0.130 -0.167 0.281 71 L C -1.992 174.943 176.870 0.109 0.000 1.033 71 L CA -4.017 50.828 54.840 0.008 0.000 0.848 71 L CB 2.465 44.523 42.059 -0.002 0.000 1.226 71 L HN -0.147 8.172 8.230 0.148 0.000 0.429 72 P HA 0.159 4.669 4.420 0.150 0.000 0.273 72 P C -0.336 177.045 177.300 0.135 0.000 1.250 72 P CA -0.590 62.566 63.100 0.093 0.000 0.793 72 P CB 1.765 33.389 31.700 -0.127 0.000 1.011 73 T N -0.840 113.841 114.554 0.211 0.000 2.954 73 T HA 0.087 4.500 4.350 0.104 0.000 0.252 73 T C -0.620 174.170 174.700 0.149 0.000 0.983 73 T CA 0.885 63.071 62.100 0.144 0.000 0.941 73 T CB 1.643 70.581 68.868 0.116 0.000 1.141 73 T HN -0.178 8.262 8.240 0.333 0.000 0.500 74 A N 2.579 125.533 122.820 0.224 0.000 2.449 74 A HA 0.562 4.956 4.320 0.123 0.000 0.302 74 A C -2.935 174.791 177.584 0.237 0.000 1.048 74 A CA -2.446 49.691 52.037 0.166 0.000 0.708 74 A CB 1.345 20.399 19.000 0.089 0.000 1.274 74 A HN -0.530 7.832 8.150 0.353 0.000 0.410 75 P HA -0.201 4.434 4.420 0.248 -0.066 0.271 75 P C -0.971 176.401 177.300 0.120 0.000 1.218 75 P CA -0.175 63.029 63.100 0.174 0.000 0.780 75 P CB 0.277 32.040 31.700 0.106 0.000 0.901 76 G N 1.279 110.169 108.800 0.150 0.000 2.352 76 G HA2 -0.144 3.839 3.960 0.039 0.000 0.283 76 G HA3 -0.144 3.782 3.960 -0.057 0.000 0.283 76 G C -3.213 171.735 174.900 0.080 0.000 1.308 76 G CA -0.218 44.907 45.100 0.041 0.000 0.892 76 G HN -0.069 8.253 8.290 0.236 0.109 0.504 77 D N 0.040 120.431 120.400 -0.015 0.000 2.380 77 D HA 0.447 5.367 4.640 0.125 -0.205 0.230 77 D C -0.819 175.449 176.300 -0.054 0.000 1.154 77 D CA -0.770 53.247 54.000 0.029 0.000 0.859 77 D CB -0.513 40.292 40.800 0.008 0.000 1.045 77 D HN -0.007 8.326 8.370 -0.061 0.000 0.495 78 Y N 4.016 124.302 120.300 -0.023 0.000 2.299 78 Y HA -0.064 4.434 4.550 -0.087 0.000 0.326 78 Y C -0.264 175.583 175.900 -0.089 0.000 1.164 78 Y CA 0.312 58.356 58.100 -0.094 0.000 1.234 78 Y CB 1.969 40.304 38.460 -0.209 0.000 1.219 78 Y HN 0.751 9.147 8.280 0.359 0.100 0.497 79 S N 3.002 118.717 115.700 0.026 0.000 2.474 79 S HA 0.302 4.910 4.470 0.032 -0.119 0.320 79 S C -0.929 173.678 174.600 0.011 0.000 1.067 79 S CA -0.442 57.767 58.200 0.015 0.000 1.127 79 S CB 0.178 63.374 63.200 -0.006 0.000 0.971 79 S HN 0.267 8.458 8.310 -0.013 0.112 0.472 80 I N 8.142 128.724 120.570 0.020 0.000 2.278 80 I HA 0.111 4.443 4.170 -0.022 -0.175 0.296 80 I C -0.462 175.705 176.117 0.082 0.000 1.121 80 I CA -0.080 61.228 61.300 0.014 0.000 1.267 80 I CB -0.259 37.712 38.000 -0.048 0.000 1.447 80 I HN -0.022 8.218 8.210 0.049 0.000 0.509 81 I N 9.248 129.853 120.570 0.060 0.000 2.452 81 I HA -0.003 4.210 4.170 0.072 0.000 0.287 81 I C -0.945 175.185 176.117 0.022 0.000 1.079 81 I CA 0.502 61.833 61.300 0.051 0.000 1.387 81 I CB 0.456 38.490 38.000 0.057 0.000 1.404 81 I HN 0.759 8.903 8.210 0.041 0.091 0.522 82 V N 8.006 127.912 119.914 -0.013 0.000 2.385 82 V HA 0.451 4.812 4.120 0.039 -0.217 0.277 82 V C -1.431 174.616 176.094 -0.079 0.000 1.012 82 V CA -1.095 61.218 62.300 0.022 0.000 0.832 82 V CB 1.400 33.317 31.823 0.156 0.000 1.028 82 V HN 0.712 8.880 8.190 -0.038 0.000 0.436 83 R N 4.947 125.379 120.500 -0.113 0.000 2.598 83 R HA 0.377 4.730 4.340 -0.157 -0.107 0.279 83 R C -2.027 174.353 176.300 0.134 0.000 0.984 83 R CA -1.496 54.541 56.100 -0.106 0.000 0.999 83 R CB 2.915 33.102 30.300 -0.188 0.000 1.114 83 R HN 0.027 8.252 8.270 -0.075 0.000 0.493 84 F N 1.950 121.884 119.950 -0.027 0.000 2.610 84 F HA 0.105 4.792 4.527 0.009 -0.154 0.355 84 F C -0.957 174.855 175.800 0.020 0.000 1.140 84 F CA -0.870 57.137 58.000 0.012 0.000 1.037 84 F CB 1.724 40.748 39.000 0.040 0.000 1.287 84 F HN 0.241 8.532 8.300 0.177 0.116 0.457 85 D N 9.197 129.390 120.400 -0.345 0.000 2.716 85 D HA -0.279 4.202 4.640 -0.265 0.000 0.239 85 D C -0.526 175.715 176.300 -0.100 0.000 1.125 85 D CA 1.273 55.101 54.000 -0.287 0.000 0.681 85 D CB -0.296 40.266 40.800 -0.396 0.000 1.070 85 D HN 0.450 8.535 8.370 -0.315 0.095 0.432 86 D N -3.766 116.606 120.400 -0.047 0.000 2.746 86 D HA -0.285 4.364 4.640 0.014 0.000 0.236 86 D C -1.468 174.859 176.300 0.046 0.000 1.129 86 D CA 1.653 55.655 54.000 0.004 0.000 0.691 86 D CB -0.691 40.107 40.800 -0.003 0.000 1.077 86 D HN 0.522 8.857 8.370 -0.057 0.000 0.432 87 K N -2.376 118.066 120.400 0.070 0.000 2.656 87 K HA 0.216 4.615 4.320 0.132 0.000 0.253 87 K C -1.060 175.623 176.600 0.139 0.000 1.002 87 K CA -1.243 55.117 56.287 0.121 0.000 0.880 87 K CB 2.822 35.398 32.500 0.126 0.000 1.232 87 K HN -0.280 8.000 8.250 0.051 0.000 0.456 88 H N 5.380 124.483 119.070 0.056 0.000 2.964 88 H HA -0.163 4.428 4.556 0.059 0.000 0.328 88 H C 0.829 176.179 175.328 0.037 0.000 1.030 88 H CA 1.532 57.605 56.048 0.041 0.000 1.445 88 H CB 0.360 30.122 29.762 -0.000 0.000 1.449 88 H HN 0.266 8.733 8.280 0.311 0.000 0.581 89 I N 1.900 122.525 120.570 0.090 0.000 2.779 89 I HA 0.337 4.550 4.170 0.072 0.000 0.285 89 I C -1.194 174.923 176.117 0.001 0.000 1.134 89 I CA -2.307 59.031 61.300 0.064 0.000 1.398 89 I CB -0.177 37.875 38.000 0.088 0.000 1.404 89 I HN -0.194 8.030 8.210 0.024 0.000 0.587 90 P HA 0.007 4.371 4.420 -0.094 0.000 0.259 90 P C -0.697 176.539 177.300 -0.106 0.000 1.635 90 P CA 0.143 63.186 63.100 -0.095 0.000 1.199 90 P CB -1.845 29.762 31.700 -0.154 0.000 1.850 91 G N 2.216 110.865 108.800 -0.252 0.000 3.254 91 G HA2 -0.147 3.564 3.960 -0.414 0.000 0.219 91 G HA3 -0.147 3.531 3.960 -0.470 0.000 0.219 91 G C -1.609 172.497 174.900 -1.322 0.000 0.964 91 G CA 0.213 44.955 45.100 -0.598 0.000 0.823 91 G HN 0.049 8.186 8.290 -0.219 0.022 0.579 92 S N 1.897 117.169 115.700 -0.714 0.000 2.578 92 S HA 0.533 4.633 4.470 -0.796 -0.107 0.301 92 S C -1.562 172.972 174.600 -0.109 0.000 1.091 92 S CA -2.764 55.147 58.200 -0.482 0.000 1.032 92 S CB 1.579 64.712 63.200 -0.112 0.000 1.064 92 S HN -0.482 7.612 8.310 -0.360 0.000 0.508 93 P HA 0.179 4.819 4.420 0.011 -0.214 0.271 93 P C -1.303 175.908 177.300 -0.148 0.000 1.216 93 P CA -0.480 62.596 63.100 -0.040 0.000 0.771 93 P CB 0.142 31.862 31.700 0.034 0.000 0.864 94 F N 2.790 122.726 119.950 -0.022 0.000 2.438 94 F HA 0.060 4.662 4.527 -0.017 -0.085 0.360 94 F C 0.967 176.746 175.800 -0.036 0.000 1.118 94 F CA 0.049 58.025 58.000 -0.040 0.000 1.164 94 F CB 0.185 39.128 39.000 -0.094 0.000 1.131 94 F HN -0.076 8.354 8.300 0.217 0.000 0.527 95 T N 9.081 123.707 114.554 0.120 0.000 2.775 95 T HA 0.231 4.864 4.350 0.078 -0.237 0.287 95 T C -0.890 173.886 174.700 0.126 0.000 0.909 95 T CA 0.993 63.148 62.100 0.093 0.000 1.081 95 T CB -0.117 68.782 68.868 0.052 0.000 0.891 95 T HN 0.347 8.634 8.240 0.079 0.000 0.544 96 A N 7.807 130.710 122.820 0.138 0.000 2.292 96 A HA 0.416 4.951 4.320 0.142 -0.129 0.319 96 A C -1.866 175.842 177.584 0.207 0.000 1.206 96 A CA -2.073 50.059 52.037 0.158 0.000 0.835 96 A CB 2.473 21.561 19.000 0.146 0.000 1.164 96 A HN 0.730 8.856 8.150 0.135 0.105 0.505 97 K N 4.992 125.510 120.400 0.197 0.000 2.276 97 K HA 0.207 4.748 4.320 0.182 -0.112 0.285 97 K C -1.775 174.961 176.600 0.226 0.000 1.062 97 K CA -0.373 56.030 56.287 0.194 0.000 0.918 97 K CB 1.161 33.750 32.500 0.148 0.000 1.055 97 K HN -0.194 8.172 8.250 0.193 0.000 0.477 98 I N 6.435 127.153 120.570 0.247 0.000 2.389 98 I HA 0.559 4.966 4.170 0.189 -0.123 0.288 98 I C 0.214 176.435 176.117 0.173 0.000 0.999 98 I CA -3.389 58.049 61.300 0.230 0.000 1.129 98 I CB 0.965 39.161 38.000 0.326 0.000 1.288 98 I HN 0.669 8.925 8.210 0.258 0.109 0.444 99 T N 5.249 119.880 114.554 0.129 0.000 2.927 99 T HA 0.231 4.633 4.350 0.087 0.000 0.281 99 T C -0.746 174.003 174.700 0.082 0.000 0.998 99 T CA -1.569 60.586 62.100 0.092 0.000 1.019 99 T CB 1.378 70.287 68.868 0.067 0.000 1.061 99 T HN 0.716 9.035 8.240 0.132 0.000 0.518 100 G N -1.412 107.426 108.800 0.064 0.000 2.352 100 G HA2 -0.078 3.909 3.960 0.045 0.000 0.305 100 G HA3 -0.078 3.920 3.960 0.063 0.000 0.305 100 G C -2.384 172.543 174.900 0.046 0.000 1.537 100 G CA -0.241 44.892 45.100 0.054 0.000 0.959 100 G HN 0.131 8.455 8.290 0.056 0.000 0.668 101 D N -0.535 119.888 120.400 0.037 0.000 2.937 101 D HA 0.339 4.998 4.640 0.032 0.000 0.215 101 D C -1.354 174.961 176.300 0.026 0.000 1.274 101 D CA -0.071 53.947 54.000 0.030 0.000 0.869 101 D CB 3.193 44.007 40.800 0.024 0.000 1.675 101 D HN 0.274 8.665 8.370 0.035 0.000 0.538 102 D N 1.324 121.738 120.400 0.025 0.000 2.449 102 D HA 0.665 5.317 4.640 0.021 0.000 0.250 102 D C -1.473 174.837 176.300 0.017 0.000 1.050 102 D CA -0.753 53.260 54.000 0.021 0.000 1.024 102 D CB 1.281 42.095 40.800 0.023 0.000 1.218 102 D HN -0.025 8.360 8.370 0.025 0.000 0.566 103 S N -0.178 115.530 115.700 0.015 0.000 2.565 103 S HA 0.171 4.648 4.470 0.012 0.000 0.274 103 S C -1.608 172.998 174.600 0.011 0.000 1.144 103 S CA -0.577 57.630 58.200 0.012 0.000 0.849 103 S CB 1.323 64.529 63.200 0.011 0.000 1.103 103 S HN 0.245 8.564 8.310 0.015 0.000 0.455 104 M N 2.077 121.683 119.600 0.009 0.000 2.163 104 M HA 0.246 4.732 4.480 0.009 0.000 0.305 104 M C -1.567 174.737 176.300 0.007 0.000 1.166 104 M CA 0.651 55.956 55.300 0.008 0.000 1.132 104 M CB 0.377 32.982 32.600 0.007 0.000 1.413 104 M HN 0.010 8.305 8.290 0.009 0.000 0.478 105 R N 1.057 121.562 120.500 0.007 0.000 2.690 105 R HA 0.287 4.631 4.340 0.006 0.000 0.269 105 R C -1.504 174.799 176.300 0.005 0.000 1.037 105 R CA -0.844 55.259 56.100 0.006 0.000 0.877 105 R CB 0.813 31.116 30.300 0.006 0.000 1.255 105 R HN 0.042 8.316 8.270 0.007 0.000 0.467 106 S N 0.539 116.242 115.700 0.005 0.000 2.671 106 S HA 0.202 4.674 4.470 0.004 0.000 0.272 106 S C -0.554 174.049 174.600 0.004 0.000 1.174 106 S CA -0.588 57.614 58.200 0.004 0.000 1.004 106 S CB 1.221 64.423 63.200 0.004 0.000 1.077 106 S HN 0.123 8.436 8.310 0.005 0.000 0.553 107 G N -0.165 108.638 108.800 0.004 0.000 2.522 107 G HA2 0.082 4.045 3.960 0.004 0.000 0.177 107 G HA3 0.082 4.045 3.960 0.004 0.000 0.177 107 G C -2.101 172.801 174.900 0.003 0.000 1.298 107 G CA 0.147 45.249 45.100 0.004 0.000 0.670 107 G HN 0.419 8.711 8.290 0.004 0.000 0.664 108 P HA 0.317 4.738 4.420 0.003 0.000 0.275 108 P C -0.568 176.733 177.300 0.003 0.000 1.270 108 P CA -0.418 62.684 63.100 0.003 0.000 0.791 108 P CB 1.737 33.439 31.700 0.003 0.000 1.089 109 S N -2.601 113.101 115.700 0.002 0.000 3.249 109 S HA 0.065 4.537 4.470 0.002 0.000 0.237 109 S C -0.226 174.375 174.600 0.002 0.000 1.007 109 S CA 0.011 58.213 58.200 0.002 0.000 0.811 109 S CB 0.564 63.766 63.200 0.002 0.000 0.832 109 S HN 0.033 8.344 8.310 0.002 0.000 0.573 110 S N 2.568 118.270 115.700 0.002 0.000 2.707 110 S HA 0.267 4.738 4.470 0.002 0.000 0.312 110 S C -0.197 174.404 174.600 0.002 0.000 1.116 110 S CA -0.389 57.812 58.200 0.002 0.000 1.078 110 S CB 0.553 63.753 63.200 0.002 0.000 0.997 110 S HN -0.321 7.991 8.310 0.002 0.000 0.477 111 G N 0.000 108.801 108.800 0.002 0.000 5.446 111 G HA2 0.000 nan 3.960 nan 0.000 0.244 111 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 111 G CA 0.000 45.101 45.100 0.002 0.000 0.502 111 G HN 0.000 8.291 8.290 0.002 0.000 0.925