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 2cqa_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKEE TEIIEGEVVE IQIDRPATGT GSKVGKLTLK TTEMETIYDL DATA SEQUENCE GTKMIESLTK DKVQAGDVIT IDKATGKISK LGRSFTRARS GPSSG 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 S N -0.052 115.649 115.700 0.000 0.000 2.362 2 S HA 0.001 4.472 4.470 0.000 0.000 0.221 2 S C 0.478 175.079 174.600 0.001 0.000 1.032 2 S CA 0.318 58.518 58.200 0.000 0.000 0.973 2 S CB 0.600 63.800 63.200 0.000 0.000 0.849 2 S HN 0.055 8.365 8.310 0.000 0.000 0.465 3 S N 1.519 117.219 115.700 0.001 0.000 2.626 3 S HA -0.104 4.366 4.470 0.001 0.000 0.303 3 S C -0.398 174.202 174.600 0.001 0.000 1.256 3 S CA 1.422 59.622 58.200 0.001 0.000 1.069 3 S CB 0.203 63.403 63.200 0.001 0.000 0.807 3 S HN -0.493 7.817 8.310 0.000 0.000 0.500 4 G N 2.643 111.444 108.800 0.001 0.000 2.653 4 G HA2 -0.091 3.869 3.960 0.001 0.000 0.656 4 G HA3 -0.091 3.869 3.960 0.001 0.000 0.656 4 G C -2.232 172.669 174.900 0.001 0.000 1.419 4 G CA -0.363 44.738 45.100 0.001 0.000 0.862 4 G HN 0.136 8.427 8.290 0.001 0.000 0.639 5 S N -0.020 115.680 115.700 0.001 0.000 2.625 5 S HA 0.209 4.680 4.470 0.001 0.000 0.271 5 S C -0.461 174.139 174.600 0.001 0.000 1.161 5 S CA -1.537 56.663 58.200 0.001 0.000 0.820 5 S CB 1.612 64.813 63.200 0.001 0.000 1.137 5 S HN -0.256 8.054 8.310 0.001 0.000 0.470 6 S N 1.986 117.687 115.700 0.001 0.000 2.700 6 S HA 0.219 4.690 4.470 0.002 0.000 0.321 6 S C -0.363 174.238 174.600 0.002 0.000 1.161 6 S CA -0.349 57.852 58.200 0.002 0.000 1.078 6 S CB -0.208 62.993 63.200 0.002 0.000 1.302 6 S HN 0.198 8.509 8.310 0.001 0.000 0.540 7 G N 4.907 113.709 108.800 0.002 0.000 3.341 7 G HA2 0.019 3.981 3.960 0.003 0.000 0.186 7 G HA3 0.019 3.981 3.960 0.003 0.000 0.186 7 G C -1.453 173.449 174.900 0.003 0.000 1.430 7 G CA 0.205 45.307 45.100 0.003 0.000 0.961 7 G HN -0.293 7.998 8.290 0.002 0.000 0.767 8 K N -0.350 120.052 120.400 0.003 0.000 3.150 8 K HA -0.174 4.147 4.320 0.002 0.000 0.267 8 K C -0.575 176.027 176.600 0.004 0.000 1.028 8 K CA 0.065 56.354 56.287 0.003 0.000 0.753 8 K CB -0.499 32.002 32.500 0.002 0.000 1.288 8 K HN 0.034 8.285 8.250 0.003 0.000 0.473 9 E N -1.565 118.638 120.200 0.004 0.000 2.303 9 E HA -0.116 4.238 4.350 0.006 0.000 0.211 9 E C -1.026 175.578 176.600 0.007 0.000 1.223 9 E CA 0.081 56.484 56.400 0.006 0.000 1.344 9 E CB 0.076 29.780 29.700 0.006 0.000 1.299 9 E HN -0.099 8.263 8.360 0.004 0.000 0.441 10 E N 0.334 120.538 120.200 0.005 0.000 2.302 10 E HA 0.197 4.552 4.350 0.008 0.000 0.263 10 E C -1.303 175.299 176.600 0.003 0.000 0.897 10 E CA -0.056 56.347 56.400 0.006 0.000 0.809 10 E CB 1.555 31.258 29.700 0.005 0.000 1.270 10 E HN -0.269 7.973 8.360 0.004 0.120 0.410 11 T N 5.926 120.482 114.554 0.003 0.000 2.829 11 T HA 0.237 4.585 4.350 -0.003 0.000 0.280 11 T C -0.253 174.443 174.700 -0.007 0.000 0.999 11 T CA -0.696 61.403 62.100 -0.002 0.000 0.983 11 T CB 1.557 70.423 68.868 -0.002 0.000 0.968 11 T HN 0.145 8.388 8.240 0.005 0.000 0.446 12 E N 3.923 124.115 120.200 -0.013 0.000 2.304 12 E HA 0.190 4.528 4.350 -0.019 0.000 0.212 12 E C -1.956 174.622 176.600 -0.037 0.000 1.185 12 E CA -0.323 56.065 56.400 -0.021 0.000 1.326 12 E CB -0.272 29.417 29.700 -0.019 0.000 1.283 12 E HN 0.357 8.710 8.360 -0.011 0.000 0.440 13 I N -2.560 117.988 120.570 -0.037 0.000 2.619 13 I HA 0.811 5.157 4.170 -0.072 -0.219 0.292 13 I C -1.106 174.978 176.117 -0.054 0.000 1.100 13 I CA -1.877 59.392 61.300 -0.052 0.000 1.043 13 I CB 2.829 40.807 38.000 -0.036 0.000 1.239 13 I HN -0.483 7.600 8.210 -0.025 0.112 0.420 14 I N 4.719 125.234 120.570 -0.092 0.000 2.534 14 I HA 0.302 4.455 4.170 -0.028 0.000 0.288 14 I C -1.949 174.126 176.117 -0.070 0.000 1.077 14 I CA -0.785 60.468 61.300 -0.078 0.000 1.051 14 I CB 3.450 41.370 38.000 -0.134 0.000 1.234 14 I HN 0.202 8.339 8.210 -0.121 0.000 0.425 15 E N 7.680 127.871 120.200 -0.015 0.000 2.199 15 E HA 0.417 4.910 4.350 -0.019 -0.154 0.265 15 E C -1.432 175.186 176.600 0.030 0.000 0.882 15 E CA -1.484 54.914 56.400 -0.003 0.000 0.759 15 E CB 2.703 32.402 29.700 -0.002 0.000 1.148 15 E HN 0.268 8.629 8.360 0.003 0.000 0.412 16 G N 3.177 112.002 108.800 0.041 0.000 2.727 16 G HA2 0.375 4.363 3.960 0.048 0.000 0.289 16 G HA3 0.375 4.390 3.960 0.093 0.000 0.289 16 G C -2.751 172.173 174.900 0.039 0.000 1.418 16 G CA -0.559 44.575 45.100 0.057 0.000 0.818 16 G HN -0.165 8.142 8.290 0.028 0.000 0.486 17 E N 0.900 121.120 120.200 0.033 0.000 2.052 17 E HA 0.157 4.622 4.350 0.008 -0.111 0.283 17 E C 0.604 177.219 176.600 0.024 0.000 1.071 17 E CA -1.239 55.172 56.400 0.018 0.000 0.851 17 E CB 0.843 30.548 29.700 0.008 0.000 1.066 17 E HN -0.121 8.262 8.360 0.038 0.000 0.396 18 V N 9.385 129.313 119.914 0.023 0.000 2.655 18 V HA -0.472 3.674 4.120 0.043 0.000 0.273 18 V C -0.093 176.012 176.094 0.018 0.000 0.957 18 V CA 2.193 64.509 62.300 0.026 0.000 1.167 18 V CB -1.827 30.006 31.823 0.017 0.000 0.923 18 V HN 0.535 8.734 8.190 0.016 0.000 0.462 19 V N 8.778 128.705 119.914 0.020 0.000 2.300 19 V HA -0.178 3.946 4.120 0.006 0.000 0.241 19 V C 0.602 176.700 176.094 0.007 0.000 1.034 19 V CA 2.756 65.061 62.300 0.009 0.000 1.021 19 V CB 0.503 32.328 31.823 0.004 0.000 0.662 19 V HN 0.796 8.903 8.190 0.030 0.100 0.458 20 E N -2.517 117.689 120.200 0.010 0.000 2.390 20 E HA 0.311 4.664 4.350 0.006 0.000 0.277 20 E C -2.306 174.303 176.600 0.014 0.000 0.939 20 E CA -0.753 55.652 56.400 0.007 0.000 0.769 20 E CB 4.200 33.900 29.700 0.001 0.000 1.251 20 E HN -0.785 7.584 8.360 0.014 0.000 0.450 21 I N 3.155 123.733 120.570 0.012 0.000 2.521 21 I HA 0.254 4.568 4.170 0.023 -0.130 0.277 21 I C -1.578 174.546 176.117 0.012 0.000 1.054 21 I CA -0.815 60.495 61.300 0.016 0.000 1.117 21 I CB 1.624 39.634 38.000 0.016 0.000 1.217 21 I HN 0.282 8.497 8.210 0.008 0.000 0.469 22 Q N 7.446 127.253 119.800 0.012 0.000 2.243 22 Q HA 0.248 4.592 4.340 0.006 0.000 0.252 22 Q C -1.840 174.166 176.000 0.010 0.000 0.909 22 Q CA -0.970 54.838 55.803 0.008 0.000 0.922 22 Q CB 2.617 31.358 28.738 0.005 0.000 1.215 22 Q HN 0.744 9.023 8.270 0.014 0.000 0.427 23 I N 5.862 126.437 120.570 0.007 0.000 2.439 23 I HA 0.158 4.333 4.170 0.009 0.000 0.285 23 I C -1.374 174.746 176.117 0.006 0.000 1.021 23 I CA -1.819 59.486 61.300 0.007 0.000 1.091 23 I CB 1.379 39.383 38.000 0.007 0.000 1.242 23 I HN 0.238 8.451 8.210 0.006 0.000 0.439 24 D N 7.853 128.257 120.400 0.006 0.000 2.264 24 D HA 0.129 4.772 4.640 0.004 0.000 0.250 24 D C -0.992 175.311 176.300 0.004 0.000 1.113 24 D CA -0.565 53.437 54.000 0.005 0.000 0.871 24 D CB 1.806 42.609 40.800 0.005 0.000 1.167 24 D HN 0.094 8.469 8.370 0.007 0.000 0.447 25 R N 3.681 124.183 120.500 0.003 0.000 2.528 25 R HA 0.299 4.640 4.340 0.003 0.000 0.271 25 R C -0.183 176.119 176.300 0.002 0.000 1.056 25 R CA -1.899 54.202 56.100 0.003 0.000 1.117 25 R CB 0.103 30.404 30.300 0.002 0.000 1.085 25 R HN 0.219 8.491 8.270 0.003 0.000 0.530 26 P HA -0.011 4.410 4.420 0.002 0.000 0.234 26 P C -0.267 177.034 177.300 0.002 0.000 1.167 26 P CA 0.938 64.039 63.100 0.002 0.000 0.763 26 P CB 0.226 31.927 31.700 0.002 0.000 0.835 27 A N -0.689 122.132 122.820 0.001 0.000 1.954 27 A HA -0.188 4.132 4.320 0.001 0.000 0.222 27 A C 0.148 177.733 177.584 0.001 0.000 1.199 27 A CA 1.943 53.981 52.037 0.001 0.000 0.657 27 A CB 0.003 19.004 19.000 0.001 0.000 0.823 27 A HN 0.165 8.236 8.150 0.002 0.080 0.463 28 T N -3.663 110.892 114.554 0.001 0.000 3.012 28 T HA 0.106 4.456 4.350 0.001 0.000 0.330 28 T C -0.822 173.879 174.700 0.002 0.000 1.321 28 T CA -0.046 62.054 62.100 0.001 0.000 1.067 28 T CB 1.877 70.746 68.868 0.001 0.000 1.235 28 T HN -0.661 7.569 8.240 0.001 0.010 0.479 29 G N 7.053 115.854 108.800 0.002 0.000 1.930 29 G HA2 -0.108 3.853 3.960 0.002 0.000 0.054 29 G HA3 -0.108 3.854 3.960 0.002 0.000 0.054 29 G C -0.961 173.940 174.900 0.002 0.000 0.902 29 G CA 0.746 45.847 45.100 0.002 0.000 1.168 29 G HN 0.145 8.436 8.290 0.001 0.000 0.383 30 T N 0.406 114.961 114.554 0.002 0.000 3.125 30 T HA 0.172 4.523 4.350 0.002 0.000 0.252 30 T C 1.013 175.714 174.700 0.002 0.000 0.981 30 T CA 0.278 62.380 62.100 0.003 0.000 1.069 30 T CB 0.914 69.784 68.868 0.003 0.000 1.091 30 T HN 0.122 8.364 8.240 0.003 0.000 0.460 31 G N 1.414 110.216 108.800 0.003 0.000 4.020 31 G HA2 -0.263 3.699 3.960 0.002 0.000 0.195 31 G HA3 -0.263 3.699 3.960 0.002 0.000 0.195 31 G C -1.310 173.592 174.900 0.003 0.000 1.819 31 G CA -0.616 44.486 45.100 0.002 0.000 1.109 31 G HN -0.395 7.897 8.290 0.003 0.000 0.385 32 S N 3.101 118.803 115.700 0.003 0.000 2.673 32 S HA -0.137 4.335 4.470 0.003 0.000 0.308 32 S C -0.267 174.336 174.600 0.005 0.000 1.246 32 S CA 0.688 58.890 58.200 0.004 0.000 1.077 32 S CB 0.350 63.553 63.200 0.004 0.000 0.814 32 S HN -0.098 8.214 8.310 0.003 0.000 0.503 33 K N 5.741 126.144 120.400 0.004 0.000 2.473 33 K HA -0.234 4.089 4.320 0.005 0.000 0.277 33 K C -0.587 176.017 176.600 0.007 0.000 1.052 33 K CA 0.995 57.285 56.287 0.005 0.000 1.114 33 K CB -0.548 31.954 32.500 0.005 0.000 0.869 33 K HN 0.183 8.435 8.250 0.004 0.000 0.481 34 V N 0.014 119.933 119.914 0.008 0.000 2.709 34 V HA 0.896 5.211 4.120 0.012 -0.188 0.308 34 V C -1.717 174.385 176.094 0.012 0.000 1.062 34 V CA -2.700 59.607 62.300 0.011 0.000 0.901 34 V CB 4.000 35.830 31.823 0.010 0.000 1.003 34 V HN -0.267 7.927 8.190 0.007 0.000 0.425 35 G N 2.443 111.254 108.800 0.017 0.000 2.708 35 G HA2 0.690 4.681 3.960 0.014 0.000 0.289 35 G HA3 0.690 4.686 3.960 0.019 -0.025 0.289 35 G C -2.768 172.147 174.900 0.026 0.000 1.416 35 G CA -0.704 44.407 45.100 0.018 0.000 0.829 35 G HN 0.104 8.406 8.290 0.020 0.000 0.480 36 K N -0.637 119.778 120.400 0.024 0.000 2.463 36 K HA 0.691 5.186 4.320 0.040 -0.151 0.255 36 K C -2.133 174.487 176.600 0.035 0.000 0.942 36 K CA -0.955 55.348 56.287 0.028 0.000 0.814 36 K CB 3.944 36.450 32.500 0.010 0.000 1.122 36 K HN 0.588 8.730 8.250 0.019 0.120 0.425 37 L N 6.724 127.985 121.223 0.064 0.000 2.334 37 L HA 0.916 5.451 4.340 0.053 -0.164 0.276 37 L C -2.078 174.831 176.870 0.066 0.000 1.014 37 L CA -1.726 53.163 54.840 0.081 0.000 0.815 37 L CB 4.045 46.180 42.059 0.127 0.000 1.268 37 L HN 0.634 8.916 8.230 0.087 0.000 0.428 38 T N 8.272 122.850 114.554 0.040 0.000 2.824 38 T HA 0.458 4.925 4.350 -0.078 -0.164 0.282 38 T C -1.807 172.914 174.700 0.036 0.000 0.993 38 T CA 0.038 62.132 62.100 -0.009 0.000 0.967 38 T CB 1.730 70.581 68.868 -0.029 0.000 0.960 38 T HN 0.684 8.949 8.240 0.042 0.000 0.441 39 L N 5.238 126.484 121.223 0.039 0.000 2.408 39 L HA 0.454 5.014 4.340 0.063 -0.182 0.268 39 L C -1.968 174.928 176.870 0.044 0.000 0.986 39 L CA -0.815 54.075 54.840 0.085 0.000 0.820 39 L CB 4.825 47.007 42.059 0.205 0.000 1.303 39 L HN 0.192 8.396 8.230 -0.044 0.000 0.411 40 K N 4.152 124.573 120.400 0.034 0.000 2.231 40 K HA 0.166 4.608 4.320 0.008 -0.116 0.275 40 K C -0.865 175.756 176.600 0.035 0.000 1.105 40 K CA -0.183 56.117 56.287 0.021 0.000 0.931 40 K CB 0.197 32.705 32.500 0.013 0.000 1.296 40 K HN 0.021 8.292 8.250 0.035 0.000 0.446 41 T N 5.296 119.875 114.554 0.040 0.000 2.861 41 T HA 0.341 4.718 4.350 0.044 0.000 0.287 41 T C -0.420 174.301 174.700 0.035 0.000 1.003 41 T CA -1.909 60.220 62.100 0.049 0.000 0.977 41 T CB 2.263 71.178 68.868 0.079 0.000 0.996 41 T HN 0.694 8.881 8.240 0.031 0.071 0.448 42 T N 8.000 122.573 114.554 0.032 0.000 3.967 42 T HA -0.283 4.082 4.350 0.025 0.000 0.366 42 T C -0.552 174.159 174.700 0.018 0.000 0.759 42 T CA 1.718 63.833 62.100 0.025 0.000 1.971 42 T CB -0.950 67.933 68.868 0.026 0.000 1.806 42 T HN 0.456 8.717 8.240 0.034 0.000 0.825 43 E N -4.306 115.904 120.200 0.017 0.000 2.604 43 E HA -0.337 4.020 4.350 0.012 0.000 0.255 43 E C -1.456 175.147 176.600 0.006 0.000 1.164 43 E CA 1.332 57.739 56.400 0.012 0.000 0.737 43 E CB -0.912 28.794 29.700 0.011 0.000 1.317 43 E HN 0.383 8.756 8.360 0.021 0.000 0.417 44 M N -7.008 112.595 119.600 0.005 0.000 2.413 44 M HA 0.278 4.753 4.480 -0.008 0.000 0.287 44 M C -2.661 173.632 176.300 -0.011 0.000 1.186 44 M CA -0.842 54.455 55.300 -0.005 0.000 0.927 44 M CB 4.140 36.736 32.600 -0.006 0.000 1.715 44 M HN -0.882 7.253 8.290 0.011 0.162 0.478 45 E N 2.162 122.346 120.200 -0.028 0.000 2.231 45 E HA 0.721 5.275 4.350 -0.033 -0.223 0.277 45 E C -0.184 176.355 176.600 -0.101 0.000 0.999 45 E CA -0.782 55.589 56.400 -0.048 0.000 0.827 45 E CB 2.636 32.310 29.700 -0.043 0.000 1.101 45 E HN 0.224 8.568 8.360 -0.028 0.000 0.393 46 T N 6.117 120.562 114.554 -0.182 0.000 2.881 46 T HA 0.339 4.541 4.350 -0.247 0.000 0.290 46 T C -1.144 173.192 174.700 -0.606 0.000 1.000 46 T CA -0.383 61.506 62.100 -0.352 0.000 0.978 46 T CB 2.490 71.129 68.868 -0.381 0.000 0.997 46 T HN 0.589 8.738 8.240 -0.153 0.000 0.443 47 I N 4.753 125.043 120.570 -0.468 0.000 2.519 47 I HA 0.264 4.424 4.170 -0.312 -0.178 0.287 47 I C -0.452 175.361 176.117 -0.507 0.000 1.047 47 I CA 0.015 61.086 61.300 -0.382 0.000 1.381 47 I CB 0.921 38.819 38.000 -0.169 0.000 1.417 47 I HN 0.339 8.353 8.210 -0.328 0.000 0.540 48 Y N 5.395 125.694 120.300 -0.001 0.000 2.391 48 Y HA 0.168 4.718 4.550 -0.000 0.000 0.341 48 Y C -1.562 174.337 175.900 -0.001 0.000 0.965 48 Y CA -1.711 56.389 58.100 -0.001 0.000 1.067 48 Y CB 2.773 41.233 38.460 -0.001 0.000 1.199 48 Y HN 0.853 9.001 8.280 -0.047 0.104 0.450 49 D N 4.171 124.668 120.400 0.161 0.000 2.343 49 D HA 0.142 4.822 4.640 0.067 0.000 0.255 49 D C -0.874 175.470 176.300 0.075 0.000 1.187 49 D CA 0.016 54.068 54.000 0.087 0.000 0.875 49 D CB 0.806 41.642 40.800 0.060 0.000 1.136 49 D HN 0.250 8.731 8.370 0.185 0.000 0.469 50 L N 4.731 125.987 121.223 0.055 0.000 2.275 50 L HA 0.393 4.754 4.340 0.034 0.000 0.288 50 L C 0.349 177.233 176.870 0.023 0.000 1.046 50 L CA -0.883 53.979 54.840 0.037 0.000 0.805 50 L CB 0.595 42.675 42.059 0.035 0.000 1.193 50 L HN 0.262 8.522 8.230 0.051 0.000 0.426 51 G N 2.652 111.461 108.800 0.016 0.000 3.152 51 G HA2 -0.018 3.950 3.960 0.013 0.000 0.157 51 G HA3 -0.018 3.948 3.960 0.008 0.000 0.157 51 G C -0.011 174.893 174.900 0.008 0.000 1.786 51 G CA 1.066 46.173 45.100 0.011 0.000 1.055 51 G HN 0.423 8.721 8.290 0.014 0.000 0.528 52 T N -1.134 113.423 114.554 0.005 0.000 2.971 52 T HA 0.118 4.471 4.350 0.004 0.000 0.252 52 T C 1.544 176.245 174.700 0.001 0.000 1.022 52 T CA 1.976 64.078 62.100 0.003 0.000 0.980 52 T CB 0.557 69.427 68.868 0.002 0.000 1.044 52 T HN -0.157 8.085 8.240 0.004 0.000 0.501 53 K N 1.558 121.958 120.400 -0.000 0.000 2.284 53 K HA 0.000 4.318 4.320 -0.003 0.000 0.198 53 K C 1.562 178.160 176.600 -0.005 0.000 1.048 53 K CA 1.934 58.219 56.287 -0.003 0.000 0.987 53 K CB -0.078 32.419 32.500 -0.005 0.000 0.800 53 K HN -0.171 8.079 8.250 0.000 0.000 0.486 54 M N -2.331 117.266 119.600 -0.004 0.000 2.229 54 M HA -0.271 4.203 4.480 -0.011 0.000 0.264 54 M C 1.790 178.089 176.300 -0.001 0.000 1.063 54 M CA 3.815 59.111 55.300 -0.005 0.000 1.114 54 M CB 0.088 32.686 32.600 -0.003 0.000 1.387 54 M HN -0.083 8.206 8.290 -0.001 0.000 0.420 55 I N -1.752 118.820 120.570 0.003 0.000 2.202 55 I HA -0.437 3.737 4.170 0.006 0.000 0.242 55 I C 1.700 177.818 176.117 0.001 0.000 1.091 55 I CA 3.252 64.555 61.300 0.004 0.000 1.368 55 I CB -0.454 37.549 38.000 0.005 0.000 1.058 55 I HN -0.390 7.805 8.210 0.003 0.017 0.410 56 E N -0.732 119.468 120.200 -0.000 0.000 2.187 56 E HA -0.441 3.909 4.350 -0.001 0.000 0.199 56 E C 2.738 179.336 176.600 -0.003 0.000 1.004 56 E CA 3.182 59.581 56.400 -0.002 0.000 0.813 56 E CB -0.643 29.055 29.700 -0.002 0.000 0.736 56 E HN -0.406 7.954 8.360 -0.000 0.000 0.468 57 S N -1.140 114.557 115.700 -0.004 0.000 2.371 57 S HA -0.222 4.244 4.470 -0.007 0.000 0.224 57 S C 1.758 176.355 174.600 -0.005 0.000 1.029 57 S CA 3.837 62.033 58.200 -0.006 0.000 0.978 57 S CB 0.012 63.206 63.200 -0.010 0.000 0.833 57 S HN -0.661 7.620 8.310 -0.004 0.026 0.466 58 L N -0.604 120.617 121.223 -0.002 0.000 2.376 58 L HA -0.142 4.197 4.340 -0.001 0.000 0.219 58 L C 1.715 178.585 176.870 -0.000 0.000 1.133 58 L CA 2.198 57.038 54.840 -0.000 0.000 0.816 58 L CB -0.494 41.568 42.059 0.004 0.000 0.933 58 L HN -0.148 7.981 8.230 -0.001 0.100 0.449 59 T N -2.450 112.103 114.554 -0.001 0.000 2.866 59 T HA -0.210 4.140 4.350 -0.000 0.000 0.250 59 T C 2.506 177.204 174.700 -0.002 0.000 1.033 59 T CA 3.276 65.376 62.100 -0.001 0.000 1.145 59 T CB 0.130 68.998 68.868 -0.000 0.000 0.866 59 T HN -0.051 8.026 8.240 -0.001 0.163 0.434 60 K N 1.905 122.303 120.400 -0.003 0.000 2.173 60 K HA -0.351 3.968 4.320 -0.003 0.000 0.207 60 K C 0.582 177.179 176.600 -0.004 0.000 1.046 60 K CA 2.961 59.246 56.287 -0.003 0.000 0.929 60 K CB -0.186 32.312 32.500 -0.004 0.000 0.720 60 K HN -0.056 8.193 8.250 -0.003 0.000 0.453 61 D N -4.162 116.236 120.400 -0.004 0.000 2.431 61 D HA 0.155 4.792 4.640 -0.005 0.000 0.213 61 D C -1.582 174.715 176.300 -0.004 0.000 1.130 61 D CA -0.367 53.630 54.000 -0.005 0.000 0.834 61 D CB 1.088 41.885 40.800 -0.006 0.000 0.985 61 D HN -0.727 7.618 8.370 -0.004 0.023 0.504 62 K N -3.428 116.970 120.400 -0.003 0.000 3.177 62 K HA -0.448 3.965 4.320 -0.001 -0.093 0.266 62 K C -0.396 176.203 176.600 -0.002 0.000 0.937 62 K CA 0.531 56.817 56.287 -0.002 0.000 0.702 62 K CB -2.810 29.689 32.500 -0.002 0.000 1.365 62 K HN 0.020 8.029 8.250 -0.003 0.239 0.466 63 V N -1.177 118.736 119.914 -0.002 0.000 2.557 63 V HA -0.341 3.776 4.120 -0.004 0.000 0.301 63 V C 0.179 176.273 176.094 0.001 0.000 1.026 63 V CA 2.199 64.499 62.300 -0.001 0.000 1.137 63 V CB 0.272 32.094 31.823 -0.000 0.000 0.917 63 V HN -0.247 7.842 8.190 -0.002 0.101 0.484 64 Q N 7.219 127.018 119.800 -0.001 0.000 2.495 64 Q HA 0.243 4.585 4.340 0.003 0.000 0.283 64 Q C -0.878 175.122 176.000 0.001 0.000 1.097 64 Q CA -2.272 53.531 55.803 0.000 0.000 0.836 64 Q CB 3.533 32.270 28.738 -0.002 0.000 1.426 64 Q HN 0.225 8.493 8.270 -0.003 0.000 0.459 65 A N -1.375 121.446 122.820 0.001 0.000 2.466 65 A HA -0.077 4.432 4.320 0.005 -0.187 0.238 65 A C 0.834 178.416 177.584 -0.003 0.000 1.074 65 A CA 1.019 53.057 52.037 0.001 0.000 0.774 65 A CB -0.009 18.992 19.000 0.001 0.000 1.015 65 A HN 0.174 8.325 8.150 0.001 0.000 0.498 66 G N 2.906 111.703 108.800 -0.004 0.000 2.317 66 G HA2 -0.397 3.557 3.960 -0.010 0.000 0.227 66 G HA3 -0.397 3.556 3.960 -0.011 0.000 0.227 66 G C -0.343 174.548 174.900 -0.016 0.000 1.042 66 G CA -0.203 44.891 45.100 -0.010 0.000 0.623 66 G HN 0.693 8.983 8.290 -0.001 0.000 0.509 67 D N 1.179 121.571 120.400 -0.013 0.000 2.411 67 D HA 0.230 4.854 4.640 -0.027 0.000 0.251 67 D C -1.537 174.754 176.300 -0.015 0.000 1.201 67 D CA 0.431 54.420 54.000 -0.018 0.000 0.996 67 D CB 2.033 42.824 40.800 -0.015 0.000 1.101 67 D HN -0.715 7.553 8.370 -0.008 0.097 0.504 68 V N -1.000 118.902 119.914 -0.020 0.000 2.409 68 V HA 0.350 4.617 4.120 -0.006 -0.150 0.291 68 V C -1.112 174.975 176.094 -0.012 0.000 1.020 68 V CA -0.860 61.430 62.300 -0.015 0.000 0.848 68 V CB 1.073 32.880 31.823 -0.026 0.000 0.990 68 V HN 0.067 8.241 8.190 -0.026 0.000 0.430 69 I N 3.155 123.721 120.570 -0.005 0.000 2.892 69 I HA 0.869 5.114 4.170 -0.015 -0.084 0.306 69 I C -1.838 174.267 176.117 -0.019 0.000 1.078 69 I CA -2.700 58.593 61.300 -0.011 0.000 1.032 69 I CB 4.096 42.091 38.000 -0.008 0.000 1.229 69 I HN -0.060 8.152 8.210 0.003 0.000 0.435 70 T N -1.653 112.881 114.554 -0.032 0.000 2.948 70 T HA 0.768 5.236 4.350 -0.053 -0.150 0.285 70 T C -0.035 174.615 174.700 -0.084 0.000 1.019 70 T CA -2.299 59.770 62.100 -0.052 0.000 1.013 70 T CB 2.527 71.370 68.868 -0.041 0.000 1.117 70 T HN 0.652 8.875 8.240 -0.029 0.000 0.533 71 I N -0.779 119.716 120.570 -0.125 0.000 2.534 71 I HA 0.098 4.194 4.170 -0.123 0.000 0.286 71 I C -2.305 173.730 176.117 -0.136 0.000 1.094 71 I CA -0.285 60.917 61.300 -0.164 0.000 1.055 71 I CB 3.740 41.548 38.000 -0.319 0.000 1.225 71 I HN 0.166 8.304 8.210 -0.119 0.000 0.435 72 D N 7.924 128.268 120.400 -0.093 0.000 2.380 72 D HA 0.417 5.159 4.640 -0.068 -0.143 0.230 72 D C 0.411 176.671 176.300 -0.066 0.000 1.154 72 D CA -1.397 52.562 54.000 -0.069 0.000 0.859 72 D CB 1.117 41.889 40.800 -0.046 0.000 1.045 72 D HN 0.661 8.982 8.370 -0.082 0.000 0.495 73 K N 6.856 127.215 120.400 -0.068 0.000 2.288 73 K HA -0.179 4.109 4.320 -0.055 0.000 0.201 73 K C 1.463 178.045 176.600 -0.031 0.000 1.048 73 K CA 2.305 58.561 56.287 -0.051 0.000 0.956 73 K CB -0.001 32.471 32.500 -0.047 0.000 0.746 73 K HN 0.216 8.423 8.250 -0.072 0.000 0.461 74 A N -0.534 122.269 122.820 -0.028 0.000 1.855 74 A HA -0.177 4.134 4.320 -0.015 0.000 0.215 74 A C 1.046 178.620 177.584 -0.017 0.000 1.191 74 A CA 2.628 54.653 52.037 -0.019 0.000 0.613 74 A CB -0.147 18.843 19.000 -0.017 0.000 0.829 74 A HN -0.097 8.179 8.150 -0.033 -0.147 0.442 75 T N -3.960 110.582 114.554 -0.020 0.000 2.990 75 T HA 0.033 4.375 4.350 -0.013 0.000 0.250 75 T C 0.729 175.417 174.700 -0.019 0.000 1.041 75 T CA -0.383 61.707 62.100 -0.017 0.000 1.010 75 T CB 0.831 69.689 68.868 -0.016 0.000 1.003 75 T HN -0.572 7.837 8.240 -0.025 -0.183 0.499 76 G N 1.741 110.525 108.800 -0.026 0.000 2.149 76 G HA2 -0.440 3.555 3.960 -0.037 0.000 0.235 76 G HA3 -0.440 3.508 3.960 -0.020 0.000 0.235 76 G C -1.523 173.360 174.900 -0.029 0.000 1.018 76 G CA 0.221 45.304 45.100 -0.028 0.000 0.728 76 G HN 0.063 8.235 8.290 -0.031 0.099 0.508 77 K N -2.124 118.257 120.400 -0.032 0.000 2.166 77 K HA 0.354 4.660 4.320 -0.024 0.000 0.245 77 K C -1.741 174.836 176.600 -0.039 0.000 0.967 77 K CA -1.561 54.709 56.287 -0.029 0.000 0.863 77 K CB 3.076 35.563 32.500 -0.022 0.000 1.107 77 K HN -0.820 7.410 8.250 -0.034 0.000 0.436 78 I N 0.893 121.443 120.570 -0.033 0.000 2.530 78 I HA 0.256 4.495 4.170 -0.049 -0.099 0.297 78 I C -1.209 174.892 176.117 -0.027 0.000 1.011 78 I CA -0.843 60.434 61.300 -0.037 0.000 1.107 78 I CB 3.273 41.253 38.000 -0.034 0.000 1.285 78 I HN -0.085 8.110 8.210 -0.025 0.000 0.436 79 S N 4.273 119.956 115.700 -0.028 0.000 2.568 79 S HA 0.387 4.846 4.470 -0.018 0.000 0.293 79 S C -1.649 172.939 174.600 -0.019 0.000 1.089 79 S CA -1.053 57.134 58.200 -0.021 0.000 0.945 79 S CB 3.323 66.511 63.200 -0.020 0.000 1.077 79 S HN -0.031 8.257 8.310 -0.035 0.000 0.485 80 K N 4.596 124.987 120.400 -0.015 0.000 2.159 80 K HA 0.106 4.417 4.320 -0.015 0.000 0.266 80 K C -0.564 176.027 176.600 -0.015 0.000 0.975 80 K CA -0.028 56.250 56.287 -0.015 0.000 0.865 80 K CB 0.783 33.275 32.500 -0.013 0.000 1.087 80 K HN 0.374 8.616 8.250 -0.014 0.000 0.446 81 L N 2.715 123.928 121.223 -0.017 0.000 2.624 81 L HA 0.382 4.714 4.340 -0.014 0.000 0.222 81 L C 0.677 177.533 176.870 -0.024 0.000 1.046 81 L CA -0.578 54.252 54.840 -0.017 0.000 0.872 81 L CB 0.935 42.985 42.059 -0.016 0.000 1.190 81 L HN 0.119 8.339 8.230 -0.018 0.000 0.487 82 G N -1.872 106.911 108.800 -0.029 0.000 2.591 82 G HA2 -0.279 3.661 3.960 -0.033 0.000 0.226 82 G HA3 -0.279 3.657 3.960 -0.040 0.000 0.226 82 G C -1.838 173.028 174.900 -0.057 0.000 1.598 82 G CA -0.214 44.862 45.100 -0.039 0.000 1.349 82 G HN -0.443 7.831 8.290 -0.026 0.000 0.493 83 R N 0.721 121.170 120.500 -0.085 0.000 2.943 83 R HA 0.413 4.690 4.340 -0.106 0.000 0.246 83 R C -1.214 174.992 176.300 -0.158 0.000 1.201 83 R CA -1.062 54.959 56.100 -0.132 0.000 1.056 83 R CB 2.389 32.578 30.300 -0.185 0.000 1.243 83 R HN -0.013 8.208 8.270 -0.082 0.000 0.498 84 S N -0.625 114.946 115.700 -0.216 0.000 2.625 84 S HA 0.123 4.496 4.470 -0.162 0.000 0.271 84 S C -1.203 173.226 174.600 -0.284 0.000 1.161 84 S CA -0.196 57.895 58.200 -0.182 0.000 0.820 84 S CB 1.037 64.206 63.200 -0.053 0.000 1.137 84 S HN 0.054 8.226 8.310 -0.229 0.000 0.470 85 F N 3.462 123.415 119.950 0.005 0.000 2.293 85 F HA 0.273 4.803 4.527 0.005 0.000 0.370 85 F C -0.160 175.643 175.800 0.006 0.000 1.090 85 F CA -0.306 57.697 58.000 0.005 0.000 1.133 85 F CB 0.445 39.448 39.000 0.004 0.000 1.360 85 F HN 0.345 8.727 8.300 0.137 0.000 0.489 86 T N 6.292 120.940 114.554 0.156 0.000 2.799 86 T HA 0.162 4.569 4.350 0.094 0.000 0.286 86 T C -0.128 174.631 174.700 0.099 0.000 0.973 86 T CA 0.163 62.322 62.100 0.100 0.000 1.035 86 T CB 0.935 69.835 68.868 0.054 0.000 0.932 86 T HN 0.302 8.611 8.240 0.114 0.000 0.469 87 R N 6.715 127.258 120.500 0.072 0.000 2.202 87 R HA 0.216 4.592 4.340 0.060 0.000 0.334 87 R C -1.127 175.196 176.300 0.039 0.000 1.036 87 R CA -0.323 55.808 56.100 0.053 0.000 0.878 87 R CB 0.391 30.713 30.300 0.037 0.000 1.067 87 R HN 0.358 8.667 8.270 0.065 0.000 0.457 88 A N 4.077 126.919 122.820 0.036 0.000 2.356 88 A HA 0.380 4.715 4.320 0.024 0.000 0.323 88 A C -0.206 177.391 177.584 0.021 0.000 1.119 88 A CA -0.620 51.433 52.037 0.027 0.000 0.790 88 A CB 2.014 21.030 19.000 0.027 0.000 1.273 88 A HN 0.242 8.417 8.150 0.042 0.000 0.452 89 R N 0.927 121.436 120.500 0.016 0.000 2.265 89 R HA 0.104 4.451 4.340 0.012 0.000 0.314 89 R C 0.010 176.317 176.300 0.011 0.000 1.053 89 R CA 0.207 56.315 56.100 0.012 0.000 0.931 89 R CB 0.328 30.634 30.300 0.010 0.000 1.024 89 R HN 0.426 8.705 8.270 0.015 0.000 0.457 90 S N 2.583 118.289 115.700 0.010 0.000 2.979 90 S HA 0.061 4.537 4.470 0.010 0.000 0.243 90 S C -0.192 174.412 174.600 0.007 0.000 1.036 90 S CA 0.061 58.267 58.200 0.010 0.000 0.846 90 S CB 0.796 64.003 63.200 0.011 0.000 0.806 90 S HN 0.639 8.955 8.310 0.010 0.000 0.568 91 G N 1.821 110.625 108.800 0.006 0.000 2.134 91 G HA2 -0.173 3.790 3.960 0.004 0.000 0.225 91 G HA3 -0.173 3.790 3.960 0.005 0.000 0.225 91 G C -2.456 172.447 174.900 0.004 0.000 1.944 91 G CA -0.528 44.574 45.100 0.005 0.000 1.512 91 G HN -0.114 8.180 8.290 0.007 0.000 0.493 92 P HA 0.118 4.539 4.420 0.003 0.000 0.269 92 P C -1.304 175.999 177.300 0.004 0.000 1.252 92 P CA -0.086 63.016 63.100 0.003 0.000 0.780 92 P CB -0.163 31.539 31.700 0.004 0.000 0.829 93 S N 3.149 118.851 115.700 0.003 0.000 2.513 93 S HA 0.148 4.621 4.470 0.004 0.000 0.276 93 S C 0.239 174.841 174.600 0.003 0.000 1.254 93 S CA 0.018 58.219 58.200 0.003 0.000 1.053 93 S CB 0.911 64.112 63.200 0.001 0.000 0.958 93 S HN 0.134 8.446 8.310 0.002 0.000 0.491 94 S N 4.505 120.207 115.700 0.004 0.000 2.931 94 S HA 0.037 4.508 4.470 0.003 0.000 0.251 94 S C 0.110 174.711 174.600 0.003 0.000 1.078 94 S CA 0.329 58.531 58.200 0.003 0.000 0.835 94 S CB 0.525 63.728 63.200 0.004 0.000 0.798 94 S HN 0.567 8.880 8.310 0.005 0.000 0.495 95 G N 0.000 108.802 108.800 0.004 0.000 5.446 95 G HA2 0.000 nan 3.960 nan 0.000 0.244 95 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 95 G CA 0.000 45.102 45.100 0.003 0.000 0.502 95 G HN 0.000 8.293 8.290 0.005 0.000 0.925