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 1vae_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSAS KRWSPPRGIH FTVEEGDLGF TLRGNTPVQV HFLDPHCSAS DATA SEQUENCE LAGAKEGDYI VSIQGVDCKW LTVSEVMKLL KSFGGEEVEM KVVSLLDSTS DATA SEQUENCE SMHNKSGPSS 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 3.965 3.960 0.008 0.000 0.244 1 G C 0.000 174.905 174.900 0.008 0.000 0.946 1 G CA 0.000 45.105 45.100 0.008 0.000 0.502 2 S N -1.838 113.867 115.700 0.009 0.000 2.615 2 S HA 0.312 4.787 4.470 0.008 0.000 0.268 2 S C -1.296 173.310 174.600 0.009 0.000 1.146 2 S CA -0.050 58.155 58.200 0.009 0.000 0.818 2 S CB 1.208 64.414 63.200 0.009 0.000 1.111 2 S HN -0.093 8.222 8.310 0.009 0.000 0.465 3 S N 0.145 115.850 115.700 0.009 0.000 3.148 3 S HA 0.341 4.817 4.470 0.010 0.000 0.246 3 S C -1.176 173.430 174.600 0.010 0.000 1.041 3 S CA 0.218 58.424 58.200 0.009 0.000 0.813 3 S CB 0.559 63.764 63.200 0.008 0.000 0.813 3 S HN 0.507 8.822 8.310 0.008 0.000 0.546 4 G N -0.071 108.734 108.800 0.009 0.000 2.341 4 G HA2 0.046 4.012 3.960 0.010 0.000 0.293 4 G HA3 0.046 4.012 3.960 0.010 0.000 0.293 4 G C -2.287 172.618 174.900 0.008 0.000 1.298 4 G CA -0.378 44.728 45.100 0.009 0.000 0.868 4 G HN -0.189 8.106 8.290 0.008 0.000 0.540 5 S N 0.397 116.101 115.700 0.008 0.000 2.556 5 S HA 0.081 4.555 4.470 0.006 0.000 0.280 5 S C -0.859 173.745 174.600 0.007 0.000 1.141 5 S CA -0.286 57.918 58.200 0.007 0.000 0.883 5 S CB 1.578 64.782 63.200 0.007 0.000 1.103 5 S HN -0.022 8.293 8.310 0.009 0.000 0.453 6 S N 0.611 116.314 115.700 0.006 0.000 3.547 6 S HA -0.196 4.277 4.470 0.005 0.000 0.832 6 S C 0.240 174.843 174.600 0.006 0.000 1.254 6 S CA 0.527 58.730 58.200 0.006 0.000 0.991 6 S CB 0.685 63.889 63.200 0.006 0.000 0.544 6 S HN 0.307 8.620 8.310 0.005 0.000 0.369 7 G N 0.943 109.746 108.800 0.005 0.000 3.064 7 G HA2 0.051 4.014 3.960 0.005 0.000 0.286 7 G HA3 0.051 4.013 3.960 0.003 0.000 0.286 7 G C -0.916 173.988 174.900 0.006 0.000 0.834 7 G CA -0.251 44.852 45.100 0.005 0.000 1.856 7 G HN 0.072 8.365 8.290 0.004 0.000 0.559 8 S N 3.497 119.201 115.700 0.008 0.000 2.443 8 S HA -0.128 4.348 4.470 0.009 0.000 0.284 8 S C -0.379 174.227 174.600 0.010 0.000 1.206 8 S CA 0.322 58.528 58.200 0.010 0.000 1.074 8 S CB 0.563 63.771 63.200 0.013 0.000 0.963 8 S HN -0.401 7.882 8.310 0.008 0.032 0.501 9 A N 6.094 128.919 122.820 0.009 0.000 2.444 9 A HA 0.115 4.438 4.320 0.006 0.000 0.287 9 A C -0.545 177.047 177.584 0.013 0.000 1.195 9 A CA 0.643 52.685 52.037 0.008 0.000 0.858 9 A CB 0.022 19.025 19.000 0.006 0.000 1.117 9 A HN 0.355 8.510 8.150 0.009 0.000 0.521 10 S N 1.050 116.759 115.700 0.014 0.000 2.565 10 S HA 0.099 4.583 4.470 0.023 0.000 0.274 10 S C -0.930 173.685 174.600 0.025 0.000 1.144 10 S CA -0.328 57.886 58.200 0.024 0.000 0.849 10 S CB 1.466 64.685 63.200 0.031 0.000 1.103 10 S HN 0.167 8.483 8.310 0.010 0.000 0.455 11 K N 2.486 122.909 120.400 0.039 0.000 2.402 11 K HA -0.166 4.145 4.320 -0.014 0.000 0.265 11 K C -0.348 176.291 176.600 0.065 0.000 0.978 11 K CA 1.273 57.581 56.287 0.034 0.000 0.913 11 K CB 0.334 32.878 32.500 0.074 0.000 0.954 11 K HN 0.177 8.455 8.250 0.047 0.000 0.511 12 R N 0.643 121.148 120.500 0.009 0.000 2.533 12 R HA 0.322 4.738 4.340 0.128 0.000 0.288 12 R C -1.747 174.539 176.300 -0.023 0.000 1.039 12 R CA -0.431 55.696 56.100 0.044 0.000 0.909 12 R CB 1.443 31.742 30.300 -0.001 0.000 1.195 12 R HN 0.238 8.449 8.270 -0.098 0.000 0.438 13 W N 2.604 123.854 121.300 -0.083 0.000 2.570 13 W HA 0.416 5.104 4.660 -0.116 -0.098 0.337 13 W C 0.269 176.750 176.519 -0.064 0.000 1.067 13 W CA -0.716 56.569 57.345 -0.100 0.000 1.229 13 W CB 1.271 30.650 29.460 -0.134 0.000 1.355 13 W HN 0.111 8.492 8.180 0.335 0.000 0.555 14 S N 2.646 118.427 115.700 0.135 0.000 2.641 14 S HA 0.210 4.713 4.470 0.055 0.000 0.261 14 S C -1.447 173.218 174.600 0.107 0.000 1.257 14 S CA -1.140 57.111 58.200 0.084 0.000 0.983 14 S CB 0.280 63.507 63.200 0.044 0.000 0.990 14 S HN 0.171 8.538 8.310 0.096 0.000 0.572 15 P HA 0.378 4.831 4.420 0.055 0.000 0.274 15 P C -2.381 174.955 177.300 0.060 0.000 1.231 15 P CA -1.646 61.488 63.100 0.056 0.000 0.790 15 P CB -0.956 30.767 31.700 0.038 0.000 0.951 16 P HA 0.332 5.040 4.420 0.057 -0.254 0.276 16 P C -0.414 176.906 177.300 0.034 0.000 1.235 16 P CA -0.817 62.309 63.100 0.043 0.000 0.772 16 P CB 0.810 32.526 31.700 0.026 0.000 0.871 17 R N 3.475 123.994 120.500 0.032 0.000 2.546 17 R HA 0.229 4.582 4.340 0.021 0.000 0.266 17 R C 0.259 176.565 176.300 0.010 0.000 1.086 17 R CA -1.092 55.020 56.100 0.018 0.000 1.160 17 R CB 1.689 31.995 30.300 0.010 0.000 1.138 17 R HN 0.590 8.884 8.270 0.039 0.000 0.567 18 G N 0.139 108.937 108.800 -0.002 0.000 2.671 18 G HA2 0.584 4.551 3.960 0.011 0.000 0.318 18 G HA3 0.584 4.561 3.960 0.028 0.000 0.318 18 G C -0.933 173.908 174.900 -0.098 0.000 1.250 18 G CA -0.561 44.537 45.100 -0.003 0.000 1.028 18 G HN 0.080 8.368 8.290 -0.004 0.000 0.501 19 I N 2.444 122.962 120.570 -0.085 0.000 2.566 19 I HA 0.328 4.220 4.170 -0.463 0.000 0.303 19 I C -1.455 174.617 176.117 -0.075 0.000 0.983 19 I CA -0.942 60.250 61.300 -0.180 0.000 1.235 19 I CB 1.999 39.997 38.000 -0.003 0.000 1.386 19 I HN 0.198 8.404 8.210 -0.006 0.000 0.494 20 H N 1.265 120.468 119.070 0.222 0.000 3.108 20 H HA 0.755 5.523 4.556 0.081 -0.163 0.329 20 H C -1.536 173.953 175.328 0.268 0.000 0.978 20 H CA -2.274 53.868 56.048 0.158 0.000 1.413 20 H CB 1.392 31.194 29.762 0.067 0.000 1.670 20 H HN 0.014 8.036 8.280 -0.429 0.000 0.512 21 F N 0.513 120.537 119.950 0.123 0.000 2.831 21 F HA 0.389 4.985 4.527 0.115 0.000 0.318 21 F C -2.542 173.311 175.800 0.090 0.000 1.174 21 F CA -1.088 56.975 58.000 0.105 0.000 0.918 21 F CB 1.403 40.459 39.000 0.093 0.000 1.364 21 F HN -0.312 7.923 8.300 -0.108 0.000 0.475 22 T N 2.259 116.905 114.554 0.153 0.000 2.842 22 T HA 0.170 4.418 4.350 -0.171 0.000 0.308 22 T C -0.095 174.733 174.700 0.213 0.000 1.041 22 T CA -1.002 61.115 62.100 0.029 0.000 0.964 22 T CB 0.581 69.488 68.868 0.065 0.000 0.972 22 T HN -0.062 8.405 8.240 0.380 0.000 0.460 23 V N 6.984 126.969 119.914 0.120 0.000 3.239 23 V HA -0.274 4.223 4.120 0.627 0.000 0.297 23 V C -1.066 175.165 176.094 0.229 0.000 1.206 23 V CA 1.526 64.019 62.300 0.322 0.000 1.325 23 V CB 0.827 32.793 31.823 0.239 0.000 0.981 23 V HN 0.001 8.105 8.190 -0.143 0.000 0.513 24 E N 2.178 122.502 120.200 0.208 0.000 2.235 24 E HA 0.078 4.495 4.350 0.112 0.000 0.252 24 E C -0.861 175.780 176.600 0.067 0.000 0.886 24 E CA -1.335 55.138 56.400 0.122 0.000 0.767 24 E CB 1.169 30.939 29.700 0.117 0.000 1.205 24 E HN 0.191 8.691 8.360 0.234 0.000 0.421 25 E N 5.065 125.298 120.200 0.055 0.000 2.773 25 E HA -0.147 4.216 4.350 0.021 0.000 0.302 25 E C -0.495 176.114 176.600 0.015 0.000 1.574 25 E CA 0.639 57.056 56.400 0.029 0.000 1.775 25 E CB -1.166 28.551 29.700 0.028 0.000 1.413 25 E HN 0.620 9.017 8.360 0.062 0.000 0.471 26 G N -0.529 108.276 108.800 0.008 0.000 4.109 26 G HA2 -0.011 3.947 3.960 -0.003 0.000 0.191 26 G HA3 -0.011 3.956 3.960 0.010 0.000 0.191 26 G C -1.117 173.777 174.900 -0.009 0.000 1.163 26 G CA 0.549 45.650 45.100 0.002 0.000 0.953 26 G HN 0.091 8.301 8.290 0.006 0.084 0.502 27 D N 0.564 120.962 120.400 -0.004 0.000 2.411 27 D HA 0.184 4.801 4.640 -0.038 0.000 0.239 27 D C -0.362 175.928 176.300 -0.017 0.000 1.307 27 D CA 0.359 54.350 54.000 -0.014 0.000 0.930 27 D CB 1.558 42.364 40.800 0.011 0.000 1.395 27 D HN -0.320 8.058 8.370 0.013 0.000 0.536 28 L N 1.119 122.273 121.223 -0.114 0.000 2.191 28 L HA -0.239 4.090 4.340 -0.018 0.000 0.212 28 L C 1.169 178.014 176.870 -0.041 0.000 1.103 28 L CA 1.456 56.173 54.840 -0.205 0.000 0.769 28 L CB 0.551 42.174 42.059 -0.728 0.000 0.908 28 L HN 0.243 8.376 8.230 -0.162 0.000 0.438 29 G N -6.351 102.429 108.800 -0.034 0.000 2.179 29 G HA2 -0.399 3.752 3.960 0.062 0.000 0.260 29 G HA3 -0.399 3.664 3.960 0.172 0.000 0.260 29 G C -2.001 173.033 174.900 0.223 0.000 0.977 29 G CA 0.365 45.530 45.100 0.107 0.000 0.641 29 G HN 0.188 8.407 8.290 -0.088 0.018 0.533 30 F N -6.117 113.876 119.950 0.072 0.000 2.715 30 F HA 0.612 5.165 4.527 0.044 0.000 0.318 30 F C -2.819 172.988 175.800 0.012 0.000 1.141 30 F CA -2.917 55.107 58.000 0.041 0.000 0.950 30 F CB 2.756 41.756 39.000 -0.000 0.000 1.374 30 F HN -0.648 7.340 8.300 -0.391 0.078 0.477 31 T N -1.672 113.044 114.554 0.270 0.000 2.804 31 T HA 0.202 4.536 4.350 -0.027 0.000 0.290 31 T C -1.830 173.025 174.700 0.259 0.000 1.099 31 T CA -2.203 59.988 62.100 0.152 0.000 1.011 31 T CB 2.475 71.410 68.868 0.113 0.000 1.291 31 T HN -0.194 8.257 8.240 0.351 0.000 0.523 32 L N 1.381 122.690 121.223 0.143 0.000 2.372 32 L HA 0.791 5.394 4.340 0.093 -0.207 0.274 32 L C -0.379 176.518 176.870 0.044 0.000 0.988 32 L CA -1.332 53.569 54.840 0.101 0.000 0.833 32 L CB 2.250 44.376 42.059 0.111 0.000 1.236 32 L HN 0.314 8.596 8.230 0.087 0.000 0.410 33 R N 1.763 122.268 120.500 0.009 0.000 2.902 33 R HA 0.355 4.687 4.340 -0.013 0.000 0.258 33 R C 0.008 176.298 176.300 -0.017 0.000 1.071 33 R CA -1.503 54.582 56.100 -0.026 0.000 1.024 33 R CB 3.391 33.635 30.300 -0.094 0.000 1.184 33 R HN 0.202 8.471 8.270 -0.002 0.000 0.492 34 G N 2.119 110.913 108.800 -0.010 0.000 2.615 34 G HA2 -0.293 3.676 3.960 0.014 0.000 0.218 34 G HA3 -0.293 3.684 3.960 0.028 0.000 0.218 34 G C -1.162 173.757 174.900 0.032 0.000 1.339 34 G CA -0.152 44.958 45.100 0.016 0.000 0.884 34 G HN 0.329 8.607 8.290 -0.019 0.000 0.559 35 N N 0.068 118.799 118.700 0.051 0.000 2.638 35 N HA 0.026 4.794 4.740 0.045 0.000 0.220 35 N C -1.190 174.357 175.510 0.062 0.000 1.031 35 N CA 0.297 53.380 53.050 0.054 0.000 1.062 35 N CB 1.572 40.093 38.487 0.057 0.000 1.406 35 N HN 0.160 8.579 8.380 0.065 0.000 0.495 36 T N -1.842 112.753 114.554 0.070 0.000 3.128 36 T HA 0.195 4.722 4.350 0.060 -0.142 0.363 36 T C -2.686 172.033 174.700 0.032 0.000 1.610 36 T CA -1.943 60.187 62.100 0.050 0.000 1.126 36 T CB 2.468 71.360 68.868 0.041 0.000 1.416 36 T HN -0.539 7.748 8.240 0.078 0.000 0.480 37 P HA 0.165 4.576 4.420 -0.015 0.000 0.276 37 P C -0.544 176.855 177.300 0.165 0.000 1.235 37 P CA -0.659 62.463 63.100 0.037 0.000 0.772 37 P CB 0.562 32.221 31.700 -0.069 0.000 0.871 38 V N -1.630 118.330 119.914 0.076 0.000 3.061 38 V HA -0.207 3.938 4.120 0.042 0.000 0.306 38 V C -0.551 175.525 176.094 -0.030 0.000 1.118 38 V CA 0.543 62.866 62.300 0.039 0.000 1.231 38 V CB 0.172 32.017 31.823 0.036 0.000 0.956 38 V HN 0.192 8.412 8.190 0.050 0.000 0.499 39 Q N 2.191 121.913 119.800 -0.130 0.000 2.378 39 Q HA 0.737 5.053 4.340 -0.402 -0.218 0.276 39 Q C -0.911 174.947 176.000 -0.237 0.000 1.083 39 Q CA -1.737 53.871 55.803 -0.325 0.000 0.856 39 Q CB 4.356 32.794 28.738 -0.501 0.000 1.383 39 Q HN -0.391 7.830 8.270 -0.083 0.000 0.458 40 V N 0.245 119.949 119.914 -0.351 0.000 2.333 40 V HA 0.115 4.179 4.120 -0.313 -0.131 0.274 40 V C -1.236 174.663 176.094 -0.325 0.000 1.028 40 V CA -0.294 61.737 62.300 -0.448 0.000 0.851 40 V CB 0.525 31.851 31.823 -0.827 0.000 1.000 40 V HN 0.045 8.073 8.190 -0.423 -0.092 0.456 41 H N 9.305 128.242 119.070 -0.221 0.000 2.508 41 H HA 0.337 4.985 4.556 -0.108 -0.157 0.224 41 H C -0.840 174.503 175.328 0.025 0.000 1.723 41 H CA -3.258 52.736 56.048 -0.089 0.000 1.251 41 H CB -0.860 28.884 29.762 -0.030 0.000 1.627 41 H HN -0.019 8.292 8.280 0.050 0.000 0.543 42 F N 2.647 122.510 119.950 -0.144 0.000 2.548 42 F HA -0.334 4.195 4.527 0.004 0.000 0.403 42 F C -0.042 175.600 175.800 -0.264 0.000 1.004 42 F CA 1.311 59.232 58.000 -0.131 0.000 1.177 42 F CB -0.444 38.480 39.000 -0.127 0.000 0.974 42 F HN -0.331 7.741 8.300 -0.317 0.038 0.541 43 L N 4.667 125.933 121.223 0.071 0.000 2.537 43 L HA 0.070 4.314 4.340 -0.160 0.000 0.224 43 L C 0.030 176.894 176.870 -0.010 0.000 1.065 43 L CA 0.679 55.492 54.840 -0.045 0.000 0.860 43 L CB 1.180 43.230 42.059 -0.015 0.000 1.086 43 L HN 0.102 8.465 8.230 0.220 0.000 0.482 44 D N -2.225 118.198 120.400 0.038 0.000 2.649 44 D HA 0.399 5.006 4.640 -0.055 0.000 0.249 44 D C -1.429 174.827 176.300 -0.074 0.000 1.112 44 D CA -2.637 51.353 54.000 -0.017 0.000 0.850 44 D CB 0.892 41.704 40.800 0.019 0.000 1.399 44 D HN -0.469 7.980 8.370 0.131 0.000 0.503 45 P HA -0.046 4.211 4.420 -0.272 0.000 0.220 45 P C -0.533 176.752 177.300 -0.024 0.000 1.152 45 P CA 1.149 64.140 63.100 -0.182 0.000 0.812 45 P CB 0.583 32.158 31.700 -0.208 0.000 0.792 46 H N -2.199 116.816 119.070 -0.091 0.000 2.610 46 H HA 0.020 4.531 4.556 -0.075 0.000 0.302 46 H C 0.271 175.579 175.328 -0.032 0.000 1.063 46 H CA -1.179 54.833 56.048 -0.060 0.000 1.159 46 H CB -0.625 29.116 29.762 -0.035 0.000 1.427 46 H HN 0.034 8.287 8.280 -0.046 0.000 0.553 47 C N -0.635 118.708 119.300 0.071 0.000 7.443 47 C HA -0.219 4.307 4.460 0.110 0.000 0.240 47 C C 0.057 175.104 174.990 0.094 0.000 2.210 47 C CA 0.205 59.284 59.018 0.101 0.000 1.950 47 C CB 1.152 28.995 27.740 0.172 0.000 1.702 47 C HN -0.525 7.604 8.230 0.001 0.101 0.134 48 S N -0.136 115.632 115.700 0.114 0.000 3.770 48 S HA 0.035 4.554 4.470 0.081 0.000 0.238 48 S C 1.426 176.005 174.600 -0.036 0.000 1.143 48 S CA 1.284 59.540 58.200 0.093 0.000 0.869 48 S CB 0.397 63.716 63.200 0.198 0.000 1.057 48 S HN -0.021 8.393 8.310 0.174 0.000 0.507 49 A N 2.826 125.552 122.820 -0.156 0.000 1.903 49 A HA -0.352 3.358 4.320 -1.018 0.000 0.219 49 A C 1.730 179.243 177.584 -0.118 0.000 1.191 49 A CA 3.361 55.118 52.037 -0.467 0.000 0.638 49 A CB -0.985 17.657 19.000 -0.597 0.000 0.823 49 A HN 0.399 8.563 8.150 0.023 0.000 0.451 50 S N -1.613 114.039 115.700 -0.080 0.000 2.353 50 S HA -0.316 3.998 4.470 -0.260 0.000 0.222 50 S C 2.471 176.939 174.600 -0.220 0.000 1.035 50 S CA 3.325 61.250 58.200 -0.457 0.000 1.025 50 S CB -0.221 62.243 63.200 -1.226 0.000 0.902 50 S HN -0.706 7.618 8.310 0.024 0.000 0.440 51 L N -0.604 120.531 121.223 -0.148 0.000 2.189 51 L HA -0.336 3.957 4.340 -0.078 0.000 0.214 51 L C 1.364 178.225 176.870 -0.016 0.000 1.097 51 L CA 2.259 57.060 54.840 -0.065 0.000 0.764 51 L CB -0.221 41.821 42.059 -0.028 0.000 0.900 51 L HN -0.001 8.091 8.230 -0.139 0.055 0.436 52 A N -3.066 119.747 122.820 -0.012 0.000 1.845 52 A HA -0.159 4.239 4.320 0.130 0.000 0.215 52 A C 0.501 178.077 177.584 -0.013 0.000 1.195 52 A CA 1.605 53.667 52.037 0.041 0.000 0.616 52 A CB 1.015 20.038 19.000 0.038 0.000 0.832 52 A HN -0.152 7.819 8.150 -0.055 0.147 0.443 53 G N -4.652 104.114 108.800 -0.056 0.000 3.198 53 G HA2 -0.129 3.809 3.960 -0.037 0.000 0.228 53 G HA3 -0.129 3.795 3.960 -0.060 0.000 0.228 53 G C -2.264 172.612 174.900 -0.040 0.000 1.499 53 G CA -0.230 44.839 45.100 -0.051 0.000 1.104 53 G HN -0.412 7.838 8.290 -0.066 0.000 0.563 54 A N -1.478 121.344 122.820 0.002 0.000 2.468 54 A HA 0.272 4.601 4.320 0.014 0.000 0.277 54 A C -1.665 176.028 177.584 0.182 0.000 1.203 54 A CA -0.810 51.269 52.037 0.071 0.000 0.932 54 A CB 2.449 21.489 19.000 0.066 0.000 1.438 54 A HN -0.790 7.357 8.150 -0.004 0.000 0.468 55 K N -3.264 117.278 120.400 0.237 0.000 2.250 55 K HA 0.327 4.842 4.320 0.325 0.000 0.261 55 K C -1.176 175.543 176.600 0.197 0.000 1.047 55 K CA -1.306 55.138 56.287 0.262 0.000 0.884 55 K CB 3.732 36.288 32.500 0.094 0.000 1.476 55 K HN 0.687 9.639 8.250 0.098 -0.644 0.445 56 E N -1.685 118.597 120.200 0.137 0.000 2.314 56 E HA 0.036 4.420 4.350 -0.141 -0.118 0.262 56 E C 1.107 177.644 176.600 -0.106 0.000 1.093 56 E CA 0.322 56.722 56.400 0.001 0.000 0.908 56 E CB 1.086 30.835 29.700 0.083 0.000 1.091 56 E HN 0.067 8.507 8.360 0.133 0.000 0.425 57 G N 2.575 111.260 108.800 -0.192 0.000 2.212 57 G HA2 -0.451 3.268 3.960 -0.402 0.000 0.267 57 G HA3 -0.451 3.385 3.960 -0.206 0.000 0.267 57 G C -0.782 173.811 174.900 -0.513 0.000 1.002 57 G CA 0.805 45.707 45.100 -0.331 0.000 0.729 57 G HN 0.174 8.357 8.290 -0.177 0.000 0.517 58 D N 0.129 120.322 120.400 -0.344 0.000 2.401 58 D HA -0.206 4.418 4.640 -0.027 0.000 0.254 58 D C -0.752 175.394 176.300 -0.258 0.000 1.192 58 D CA 0.995 54.872 54.000 -0.205 0.000 0.885 58 D CB -0.588 40.090 40.800 -0.202 0.000 1.147 58 D HN -0.701 7.416 8.370 -0.329 0.055 0.478 59 Y N 3.180 123.513 120.300 0.056 0.000 2.477 59 Y HA 0.293 5.114 4.550 0.035 -0.250 0.349 59 Y C 0.831 176.735 175.900 0.005 0.000 0.977 59 Y CA -0.708 57.438 58.100 0.077 0.000 1.214 59 Y CB -0.194 38.441 38.460 0.292 0.000 1.124 59 Y HN -0.588 7.998 8.280 0.510 0.000 0.521 60 I N 3.372 123.978 120.570 0.061 0.000 2.710 60 I HA -0.198 4.177 4.170 0.024 -0.191 0.286 60 I C 0.694 176.815 176.117 0.008 0.000 1.181 60 I CA 1.999 63.315 61.300 0.027 0.000 1.430 60 I CB -0.259 37.750 38.000 0.015 0.000 1.367 60 I HN -0.257 7.960 8.210 0.011 0.000 0.577 61 V N -0.261 119.648 119.914 -0.007 0.000 3.151 61 V HA 0.426 4.584 4.120 -0.115 -0.106 0.241 61 V C -0.171 175.912 176.094 -0.018 0.000 1.173 61 V CA -0.215 62.050 62.300 -0.059 0.000 1.154 61 V CB 2.405 34.181 31.823 -0.079 0.000 0.898 61 V HN 0.656 8.853 8.190 0.012 0.000 0.473 62 S N -1.458 114.252 115.700 0.016 0.000 2.570 62 S HA 0.578 5.253 4.470 0.053 -0.173 0.270 62 S C -2.270 172.363 174.600 0.056 0.000 1.149 62 S CA -0.120 58.104 58.200 0.039 0.000 0.837 62 S CB 4.014 67.230 63.200 0.027 0.000 1.124 62 S HN -0.829 7.493 8.310 0.020 0.000 0.465 63 I N 0.659 121.274 120.570 0.074 0.000 2.517 63 I HA 0.208 4.533 4.170 0.050 -0.125 0.280 63 I C -0.206 175.897 176.117 -0.024 0.000 1.061 63 I CA -0.444 60.900 61.300 0.072 0.000 1.091 63 I CB 1.868 39.976 38.000 0.179 0.000 1.205 63 I HN 0.113 8.375 8.210 0.087 0.000 0.459 64 Q N 5.429 125.161 119.800 -0.114 0.000 2.374 64 Q HA -0.402 3.822 4.340 -0.194 0.000 0.218 64 Q C -0.427 175.513 176.000 -0.099 0.000 0.691 64 Q CA 1.738 57.415 55.803 -0.211 0.000 1.340 64 Q CB -0.446 27.967 28.738 -0.541 0.000 1.498 64 Q HN 1.165 9.293 8.270 -0.076 0.097 0.739 65 G N -5.241 103.542 108.800 -0.029 0.000 2.316 65 G HA2 -0.349 3.613 3.960 0.004 0.000 0.203 65 G HA3 -0.349 3.608 3.960 -0.004 0.000 0.203 65 G C -0.450 174.473 174.900 0.038 0.000 0.999 65 G CA -0.275 44.827 45.100 0.003 0.000 0.649 65 G HN 0.299 8.520 8.290 -0.013 0.060 0.489 66 V N 1.659 121.613 119.914 0.067 0.000 2.999 66 V HA -0.200 3.975 4.120 0.092 0.000 0.307 66 V C -0.461 175.687 176.094 0.089 0.000 1.084 66 V CA 0.706 63.067 62.300 0.102 0.000 1.155 66 V CB 0.301 32.226 31.823 0.170 0.000 0.975 66 V HN -0.702 7.376 8.190 0.063 0.150 0.490 67 D N 3.503 123.961 120.400 0.097 0.000 2.295 67 D HA 0.079 4.767 4.640 0.080 0.000 0.248 67 D C -0.245 176.123 176.300 0.112 0.000 1.154 67 D CA 0.714 54.778 54.000 0.106 0.000 0.857 67 D CB 0.351 41.240 40.800 0.148 0.000 1.117 67 D HN 0.225 8.654 8.370 0.099 0.000 0.468 68 C N 5.991 125.334 119.300 0.071 0.000 3.114 68 C HA 0.260 4.774 4.460 0.090 0.000 0.215 68 C C -0.704 174.272 174.990 -0.022 0.000 1.759 68 C CA -0.770 58.282 59.018 0.058 0.000 1.455 68 C CB 0.464 28.245 27.740 0.068 0.000 2.528 68 C HN 1.095 9.234 8.230 0.039 0.114 0.511 69 K N 0.603 120.953 120.400 -0.083 0.000 2.387 69 K HA 0.144 4.280 4.320 -0.306 0.000 0.197 69 K C -0.318 176.017 176.600 -0.442 0.000 1.127 69 K CA 1.844 57.911 56.287 -0.366 0.000 0.950 69 K CB 1.265 33.419 32.500 -0.577 0.000 1.017 69 K HN 0.026 8.294 8.250 0.031 0.000 0.519 70 W N -4.256 117.022 121.300 -0.038 0.000 2.699 70 W HA 0.012 4.652 4.660 -0.034 0.000 0.265 70 W C 0.285 176.800 176.519 -0.005 0.000 1.210 70 W CA -0.070 57.260 57.345 -0.026 0.000 1.414 70 W CB 0.317 29.762 29.460 -0.025 0.000 1.043 70 W HN -0.326 7.980 8.180 0.211 0.000 0.599 71 L N -2.328 119.022 121.223 0.212 0.000 2.558 71 L HA -0.237 4.325 4.340 0.132 -0.143 0.301 71 L C 0.962 177.890 176.870 0.096 0.000 1.267 71 L CA 0.777 55.696 54.840 0.132 0.000 0.854 71 L CB 0.173 42.297 42.059 0.108 0.000 1.103 71 L HN -0.436 7.932 8.230 0.231 0.000 0.522 72 T N -4.116 110.486 114.554 0.079 0.000 3.070 72 T HA 0.238 4.866 4.350 0.065 -0.239 0.295 72 T C 1.670 176.404 174.700 0.057 0.000 1.221 72 T CA -1.128 61.010 62.100 0.064 0.000 0.926 72 T CB 1.617 70.519 68.868 0.056 0.000 2.158 72 T HN -0.325 8.105 8.240 0.075 -0.146 0.573 73 V N 0.955 120.898 119.914 0.048 0.000 2.426 73 V HA -0.219 3.935 4.120 0.057 0.000 0.242 73 V C 1.655 177.775 176.094 0.043 0.000 1.036 73 V CA 4.238 66.567 62.300 0.047 0.000 1.044 73 V CB 0.159 32.004 31.823 0.037 0.000 0.688 73 V HN 0.277 8.493 8.190 0.043 0.000 0.462 74 S N 0.415 116.135 115.700 0.033 0.000 2.353 74 S HA -0.453 4.029 4.470 0.019 0.000 0.222 74 S C 2.140 176.756 174.600 0.027 0.000 1.035 74 S CA 3.913 62.127 58.200 0.024 0.000 1.025 74 S CB -0.422 62.788 63.200 0.018 0.000 0.902 74 S HN -0.331 7.998 8.310 0.032 0.000 0.440 75 E N 0.806 121.026 120.200 0.034 0.000 2.026 75 E HA -0.372 3.992 4.350 0.022 0.000 0.206 75 E C 2.334 178.961 176.600 0.044 0.000 1.028 75 E CA 3.370 59.791 56.400 0.036 0.000 0.845 75 E CB -0.174 29.556 29.700 0.050 0.000 0.772 75 E HN -0.811 7.572 8.360 0.038 0.000 0.462 76 V N 0.356 120.309 119.914 0.065 0.000 2.233 76 V HA -0.620 3.559 4.120 0.098 0.000 0.252 76 V C 2.258 178.405 176.094 0.089 0.000 1.063 76 V CA 4.111 66.465 62.300 0.090 0.000 1.032 76 V CB -0.147 31.737 31.823 0.100 0.000 0.645 76 V HN -0.823 7.407 8.190 0.066 0.000 0.446 77 M N -1.923 117.722 119.600 0.075 0.000 2.124 77 M HA -0.495 4.036 4.480 0.085 0.000 0.253 77 M C 2.500 178.818 176.300 0.030 0.000 1.077 77 M CA 3.111 58.445 55.300 0.057 0.000 1.085 77 M CB -1.284 31.332 32.600 0.028 0.000 1.320 77 M HN 0.265 8.492 8.290 0.070 0.105 0.404 78 K N -0.604 119.801 120.400 0.008 0.000 2.062 78 K HA -0.228 4.070 4.320 -0.037 0.000 0.205 78 K C 2.399 178.952 176.600 -0.078 0.000 1.051 78 K CA 3.188 59.456 56.287 -0.033 0.000 0.941 78 K CB -0.067 32.412 32.500 -0.034 0.000 0.719 78 K HN -0.225 7.938 8.250 0.015 0.096 0.440 79 L N 0.047 121.247 121.223 -0.039 0.000 2.191 79 L HA -0.318 3.887 4.340 -0.226 0.000 0.212 79 L C 2.337 179.193 176.870 -0.023 0.000 1.103 79 L CA 3.169 57.967 54.840 -0.069 0.000 0.769 79 L CB 0.002 42.103 42.059 0.071 0.000 0.908 79 L HN 0.320 8.354 8.230 0.008 0.200 0.438 80 L N -2.063 119.215 121.223 0.092 0.000 2.145 80 L HA -0.308 4.252 4.340 0.368 0.000 0.201 80 L C 1.778 178.717 176.870 0.114 0.000 1.075 80 L CA 2.516 57.483 54.840 0.212 0.000 0.773 80 L CB -0.083 42.138 42.059 0.271 0.000 0.936 80 L HN 0.427 8.471 8.230 0.078 0.232 0.451 81 K N -0.987 119.429 120.400 0.027 0.000 2.020 81 K HA -0.505 3.835 4.320 0.033 0.000 0.212 81 K C 2.204 178.769 176.600 -0.058 0.000 1.050 81 K CA 3.373 59.657 56.287 -0.004 0.000 0.929 81 K CB -0.203 32.283 32.500 -0.023 0.000 0.714 81 K HN 0.310 8.397 8.250 0.020 0.175 0.443 82 S N -1.322 114.263 115.700 -0.190 0.000 2.372 82 S HA -0.258 4.098 4.470 -0.190 0.000 0.227 82 S C 1.973 176.428 174.600 -0.241 0.000 1.044 82 S CA 3.048 61.057 58.200 -0.318 0.000 1.050 82 S CB 0.002 62.841 63.200 -0.602 0.000 0.901 82 S HN 0.260 8.335 8.310 -0.207 0.111 0.447 83 F N 0.304 120.263 119.950 0.015 0.000 2.913 83 F HA 0.129 4.651 4.527 -0.008 0.000 0.293 83 F C -0.111 175.689 175.800 0.001 0.000 1.223 83 F CA -2.142 55.857 58.000 -0.003 0.000 1.393 83 F CB -1.634 37.355 39.000 -0.017 0.000 1.102 83 F HN -0.901 7.154 8.300 -0.263 0.088 0.524 84 G N -1.016 107.860 108.800 0.128 0.000 2.364 84 G HA2 -0.129 3.900 3.960 0.115 0.000 0.267 84 G HA3 -0.129 3.895 3.960 0.064 -0.026 0.267 84 G C -0.023 174.926 174.900 0.081 0.000 1.233 84 G CA -0.152 45.005 45.100 0.095 0.000 0.885 84 G HN -0.222 8.017 8.290 0.070 0.093 0.490 85 G N 5.031 113.877 108.800 0.077 0.000 2.221 85 G HA2 -0.524 3.472 3.960 0.061 0.000 0.265 85 G HA3 -0.524 3.466 3.960 0.050 0.000 0.265 85 G C -1.015 173.910 174.900 0.041 0.000 1.041 85 G CA 0.074 45.208 45.100 0.057 0.000 0.807 85 G HN 0.010 8.355 8.290 0.093 0.000 0.502 86 E N -0.945 119.275 120.200 0.033 0.000 2.260 86 E HA 0.154 4.503 4.350 -0.002 0.000 0.266 86 E C -1.532 175.011 176.600 -0.094 0.000 0.887 86 E CA -1.502 54.898 56.400 -0.000 0.000 0.777 86 E CB 2.601 32.334 29.700 0.055 0.000 1.205 86 E HN -0.721 7.649 8.360 0.044 0.016 0.414 87 E N 4.970 125.106 120.200 -0.106 0.000 2.491 87 E HA -0.196 4.273 4.350 -0.224 -0.253 0.250 87 E C 0.114 176.566 176.600 -0.246 0.000 1.061 87 E CA 1.079 57.377 56.400 -0.169 0.000 0.942 87 E CB -0.091 29.556 29.700 -0.089 0.000 0.957 87 E HN 0.214 8.536 8.360 -0.063 0.000 0.480 88 V N 3.191 122.862 119.914 -0.405 0.000 3.166 88 V HA 0.502 4.407 4.120 -0.359 0.000 0.317 88 V C -1.836 174.071 176.094 -0.313 0.000 1.136 88 V CA -3.055 58.998 62.300 -0.412 0.000 1.035 88 V CB 3.181 34.710 31.823 -0.490 0.000 1.110 88 V HN 0.018 7.847 8.190 -0.603 0.000 0.450 89 E N 1.586 121.665 120.200 -0.201 0.000 2.149 89 E HA 0.371 4.910 4.350 -0.020 -0.201 0.255 89 E C -1.294 175.304 176.600 -0.004 0.000 0.888 89 E CA -1.813 54.550 56.400 -0.063 0.000 0.742 89 E CB 1.329 31.006 29.700 -0.038 0.000 1.164 89 E HN 0.153 8.369 8.360 -0.240 0.000 0.422 90 M N 7.077 126.740 119.600 0.105 0.000 2.233 90 M HA 0.289 4.957 4.480 0.097 -0.129 0.355 90 M C -1.441 174.902 176.300 0.070 0.000 1.191 90 M CA 0.168 55.551 55.300 0.138 0.000 1.101 90 M CB 2.603 35.382 32.600 0.298 0.000 1.592 90 M HN 0.593 8.994 8.290 0.185 0.000 0.461 91 K N 5.860 126.288 120.400 0.046 0.000 2.323 91 K HA 0.762 5.326 4.320 0.025 -0.229 0.259 91 K C -1.404 175.214 176.600 0.029 0.000 0.947 91 K CA -1.767 54.538 56.287 0.029 0.000 0.819 91 K CB 2.494 35.007 32.500 0.022 0.000 1.109 91 K HN 0.066 8.345 8.250 0.049 0.000 0.429 92 V N -1.121 118.814 119.914 0.035 0.000 2.914 92 V HA 1.000 5.361 4.120 0.076 -0.196 0.314 92 V C -1.890 174.271 176.094 0.112 0.000 1.084 92 V CA -3.530 58.809 62.300 0.066 0.000 0.963 92 V CB 3.751 35.590 31.823 0.025 0.000 1.025 92 V HN 0.313 8.521 8.190 0.030 0.000 0.432 93 V N -3.362 116.680 119.914 0.213 0.000 2.789 93 V HA 0.570 4.794 4.120 0.172 0.000 0.311 93 V C -0.565 175.742 176.094 0.354 0.000 1.073 93 V CA -2.244 60.214 62.300 0.263 0.000 0.921 93 V CB 3.224 35.219 31.823 0.287 0.000 1.009 93 V HN -0.161 8.203 8.190 0.290 0.000 0.426 94 S N 3.008 118.821 115.700 0.190 0.000 2.562 94 S HA 0.153 4.731 4.470 0.181 0.000 0.275 94 S C -0.779 173.697 174.600 -0.207 0.000 1.281 94 S CA -0.119 58.126 58.200 0.074 0.000 1.045 94 S CB 0.923 64.136 63.200 0.022 0.000 0.962 94 S HN 0.490 8.883 8.310 0.139 0.000 0.503 95 L N 4.309 125.268 121.223 -0.439 0.000 2.275 95 L HA 0.146 3.589 4.340 -1.495 0.000 0.288 95 L C -1.295 175.257 176.870 -0.529 0.000 1.046 95 L CA -0.072 54.169 54.840 -0.998 0.000 0.805 95 L CB 1.284 42.517 42.059 -1.376 0.000 1.193 95 L HN 0.172 8.310 8.230 -0.153 0.000 0.426 96 L N 6.976 127.883 121.223 -0.526 0.000 2.313 96 L HA 0.412 4.618 4.340 -0.224 0.000 0.283 96 L C -0.920 175.791 176.870 -0.265 0.000 1.013 96 L CA -1.280 53.385 54.840 -0.291 0.000 0.816 96 L CB -0.168 41.772 42.059 -0.198 0.000 1.236 96 L HN -0.087 7.724 8.230 -0.698 0.000 0.419 97 D N 1.176 121.467 120.400 -0.181 0.000 2.685 97 D HA 0.026 4.592 4.640 -0.123 0.000 0.236 97 D C -0.893 175.355 176.300 -0.086 0.000 1.233 97 D CA -0.391 53.529 54.000 -0.134 0.000 0.760 97 D CB 2.427 43.138 40.800 -0.147 0.000 1.410 97 D HN -0.151 8.128 8.370 -0.151 0.000 0.439 98 S N 1.061 116.724 115.700 -0.062 0.000 2.564 98 S HA 0.077 4.523 4.470 -0.040 0.000 0.263 98 S C -0.997 173.581 174.600 -0.037 0.000 1.378 98 S CA 1.181 59.356 58.200 -0.041 0.000 0.996 98 S CB 0.499 63.682 63.200 -0.028 0.000 0.881 98 S HN 0.211 8.486 8.310 -0.059 0.000 0.555 99 T N -0.169 114.369 114.554 -0.026 0.000 2.840 99 T HA 0.142 4.480 4.350 -0.019 0.000 0.317 99 T C -1.590 173.103 174.700 -0.011 0.000 1.401 99 T CA -0.368 61.720 62.100 -0.020 0.000 1.028 99 T CB 0.890 69.744 68.868 -0.024 0.000 1.317 99 T HN -0.118 8.109 8.240 -0.022 0.000 0.495 100 S N 3.144 118.840 115.700 -0.006 0.000 3.400 100 S HA -0.087 4.384 4.470 0.001 0.000 0.854 100 S C -1.636 172.970 174.600 0.010 0.000 1.167 100 S CA 0.646 58.846 58.200 0.001 0.000 0.985 100 S CB 0.050 63.249 63.200 -0.001 0.000 0.666 100 S HN 0.245 8.550 8.310 -0.008 0.000 0.276 101 S N 1.503 117.216 115.700 0.022 0.000 2.586 101 S HA 0.058 4.542 4.470 0.024 0.000 0.277 101 S C -1.349 173.286 174.600 0.058 0.000 1.131 101 S CA -0.508 57.714 58.200 0.035 0.000 0.848 101 S CB 1.006 64.232 63.200 0.044 0.000 1.091 101 S HN -0.104 8.219 8.310 0.022 0.000 0.453 102 M N 2.449 122.079 119.600 0.050 0.000 2.243 102 M HA 0.125 4.642 4.480 0.061 0.000 0.341 102 M C -0.664 175.697 176.300 0.102 0.000 1.130 102 M CA 1.043 56.377 55.300 0.057 0.000 1.162 102 M CB 0.667 33.281 32.600 0.022 0.000 1.497 102 M HN 0.191 8.500 8.290 0.033 0.000 0.456 103 H N 1.211 120.280 119.070 -0.003 0.000 2.960 103 H HA 0.279 4.834 4.556 -0.002 0.000 0.338 103 H C -0.992 174.335 175.328 -0.002 0.000 1.261 103 H CA -0.712 55.335 56.048 -0.002 0.000 1.136 103 H CB 2.168 31.929 29.762 -0.002 0.000 1.875 103 H HN 0.129 8.486 8.280 0.128 0.000 0.550 104 N N 0.489 119.178 118.700 -0.019 0.000 2.467 104 N HA 0.138 4.873 4.740 -0.008 0.000 0.262 104 N C -1.386 174.195 175.510 0.117 0.000 1.234 104 N CA -0.308 52.758 53.050 0.026 0.000 0.952 104 N CB 1.217 39.688 38.487 -0.026 0.000 1.158 104 N HN 0.335 8.491 8.380 -0.373 0.000 0.463 105 K N -1.041 119.395 120.400 0.060 0.000 2.280 105 K HA 0.559 4.918 4.320 0.066 0.000 0.234 105 K C -1.204 175.420 176.600 0.040 0.000 1.028 105 K CA -0.827 55.492 56.287 0.052 0.000 0.882 105 K CB 1.805 34.325 32.500 0.033 0.000 1.194 105 K HN 0.522 8.792 8.250 0.033 0.000 0.458 106 S N -1.585 114.133 115.700 0.030 0.000 2.634 106 S HA 0.588 5.072 4.470 0.023 0.000 0.296 106 S C -1.313 173.296 174.600 0.015 0.000 1.104 106 S CA -1.357 56.856 58.200 0.023 0.000 0.920 106 S CB 2.373 65.587 63.200 0.022 0.000 1.111 106 S HN 0.473 8.800 8.310 0.027 0.000 0.493 107 G N 0.457 109.264 108.800 0.012 0.000 2.400 107 G HA2 0.537 4.502 3.960 0.008 0.000 0.333 107 G HA3 0.537 4.501 3.960 0.008 0.000 0.333 107 G C -2.266 172.638 174.900 0.007 0.000 1.143 107 G CA -1.538 43.568 45.100 0.009 0.000 0.914 107 G HN 0.446 8.743 8.290 0.012 0.000 0.480 108 P HA 0.255 4.678 4.420 0.005 0.000 0.289 108 P C -1.079 176.223 177.300 0.004 0.000 1.299 108 P CA -0.707 62.396 63.100 0.005 0.000 0.766 108 P CB 0.965 32.667 31.700 0.004 0.000 1.226 109 S N -1.138 114.564 115.700 0.003 0.000 2.638 109 S HA 0.206 4.677 4.470 0.003 0.000 0.302 109 S C -0.750 173.852 174.600 0.002 0.000 1.096 109 S CA -0.739 57.463 58.200 0.003 0.000 0.953 109 S CB 1.601 64.802 63.200 0.003 0.000 1.107 109 S HN -0.231 8.081 8.310 0.003 0.000 0.503 110 S N 0.508 116.209 115.700 0.002 0.000 2.713 110 S HA 0.352 4.823 4.470 0.002 0.000 0.283 110 S C -0.198 174.403 174.600 0.002 0.000 1.161 110 S CA -0.471 57.730 58.200 0.002 0.000 0.999 110 S CB 1.031 64.232 63.200 0.002 0.000 1.039 110 S HN 0.195 8.506 8.310 0.002 0.000 0.548 111 G N 0.000 108.801 108.800 0.001 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 0.001 0.000 0.244 111 G CA 0.000 45.101 45.100 0.001 0.000 0.502 111 G HN 0.000 8.291 8.290 0.001 0.000 0.925