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 2dl7_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGVCF VKALYDYEGQ TDDELSFPEG AIIRILNKEN QDDDGFWEGE DATA SEQUENCE FNGRIGVFPS VLVEELSSGP 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 0.000 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 1 G C 0.000 174.899 174.900 -0.001 0.000 0.000 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.000 2 S N 1.389 117.088 115.700 -0.001 0.000 3.491 2 S HA -0.234 4.234 4.470 -0.002 0.000 0.371 2 S C -1.164 173.433 174.600 -0.003 0.000 0.980 2 S CA -0.002 58.196 58.200 -0.002 0.000 1.204 2 S CB 0.040 63.239 63.200 -0.001 0.000 0.915 2 S HN -0.053 8.256 8.310 -0.001 0.000 0.482 3 S N -0.563 115.135 115.700 -0.004 0.000 2.525 3 S HA 0.115 4.582 4.470 -0.005 0.000 0.278 3 S C 0.176 174.772 174.600 -0.007 0.000 1.234 3 S CA -0.117 58.080 58.200 -0.005 0.000 1.058 3 S CB 0.595 63.793 63.200 -0.004 0.000 0.983 3 S HN -0.355 7.953 8.310 -0.003 0.001 0.495 4 G N 4.797 113.592 108.800 -0.009 0.000 2.574 4 G HA2 0.111 4.065 3.960 -0.010 0.000 0.158 4 G HA3 0.111 4.062 3.960 -0.014 0.000 0.158 4 G C -0.868 174.023 174.900 -0.015 0.000 1.494 4 G CA 0.578 45.671 45.100 -0.012 0.000 0.742 4 G HN 0.567 8.852 8.290 -0.010 0.000 0.718 5 S N 2.245 117.933 115.700 -0.020 0.000 2.520 5 S HA 0.260 4.717 4.470 -0.021 0.000 0.324 5 S C -0.758 173.829 174.600 -0.021 0.000 1.069 5 S CA -0.216 57.969 58.200 -0.025 0.000 1.121 5 S CB 0.213 63.389 63.200 -0.039 0.000 0.971 5 S HN -0.019 8.278 8.310 -0.022 0.000 0.463 6 S N 6.559 122.251 115.700 -0.013 0.000 2.567 6 S HA 0.125 4.591 4.470 -0.007 0.000 0.262 6 S C -0.668 173.930 174.600 -0.003 0.000 1.237 6 S CA 0.213 58.409 58.200 -0.007 0.000 1.093 6 S CB -0.067 63.132 63.200 -0.003 0.000 1.095 6 S HN 0.608 8.910 8.310 -0.013 0.000 0.489 7 G N 5.096 113.895 108.800 -0.002 0.000 3.288 7 G HA2 -0.030 3.943 3.960 0.022 0.000 0.285 7 G HA3 -0.030 3.932 3.960 0.003 0.000 0.285 7 G C -1.002 173.906 174.900 0.015 0.000 3.680 7 G CA -0.272 44.834 45.100 0.010 0.000 0.508 7 G HN 0.007 8.291 8.290 -0.008 0.000 0.300 8 V N 0.132 120.072 119.914 0.043 0.000 3.367 8 V HA -0.161 3.950 4.120 -0.015 0.000 0.304 8 V C -0.923 175.227 176.094 0.094 0.000 1.131 8 V CA 0.589 62.920 62.300 0.051 0.000 1.233 8 V CB 0.705 32.603 31.823 0.125 0.000 1.021 8 V HN -0.150 8.072 8.190 0.053 0.000 0.497 9 C N 1.641 120.953 119.300 0.020 0.000 2.898 9 C HA 0.249 4.840 4.460 0.219 0.000 0.304 9 C C -1.752 173.239 174.990 0.001 0.000 1.237 9 C CA -1.157 57.911 59.018 0.084 0.000 1.529 9 C CB 3.691 31.405 27.740 -0.043 0.000 2.021 9 C HN 0.397 8.561 8.230 -0.109 0.000 0.474 10 F N 0.442 120.389 119.950 -0.005 0.000 2.611 10 F HA 0.960 5.678 4.527 0.011 -0.184 0.324 10 F C -1.178 174.625 175.800 0.005 0.000 1.061 10 F CA -1.860 56.141 58.000 0.001 0.000 0.954 10 F CB 4.329 43.322 39.000 -0.010 0.000 1.301 10 F HN 0.265 8.781 8.300 0.359 0.000 0.482 11 V N -6.604 113.396 119.914 0.143 0.000 3.048 11 V HA 0.644 4.954 4.120 0.081 -0.142 0.303 11 V C -2.394 173.670 176.094 -0.049 0.000 1.214 11 V CA -1.730 60.603 62.300 0.054 0.000 0.984 11 V CB 3.748 35.614 31.823 0.073 0.000 1.054 11 V HN 0.153 8.416 8.190 0.122 0.000 0.430 12 K N 3.528 123.893 120.400 -0.059 0.000 2.213 12 K HA 0.471 4.925 4.320 -0.126 -0.209 0.270 12 K C -0.452 176.045 176.600 -0.172 0.000 1.002 12 K CA -2.370 53.852 56.287 -0.108 0.000 0.868 12 K CB 2.935 35.400 32.500 -0.060 0.000 1.093 12 K HN 0.291 8.527 8.250 -0.022 0.000 0.454 13 A N 7.918 130.576 122.820 -0.270 0.000 2.541 13 A HA 0.103 4.440 4.320 -0.226 -0.153 0.293 13 A C 0.190 177.706 177.584 -0.114 0.000 1.307 13 A CA 0.073 51.973 52.037 -0.229 0.000 0.978 13 A CB -0.683 18.144 19.000 -0.288 0.000 1.111 13 A HN 0.862 8.715 8.150 -0.310 0.112 0.535 14 L N 2.971 124.106 121.223 -0.148 0.000 2.043 14 L HA -0.340 3.790 4.340 -0.350 0.000 0.212 14 L C 0.148 176.657 176.870 -0.602 0.000 1.075 14 L CA 2.966 57.562 54.840 -0.407 0.000 0.752 14 L CB 0.145 41.908 42.059 -0.494 0.000 0.891 14 L HN -0.096 8.002 8.230 -0.096 0.075 0.432 15 Y N -5.868 114.468 120.300 0.059 0.000 2.391 15 Y HA 0.034 4.625 4.550 0.068 0.000 0.341 15 Y C -1.568 174.425 175.900 0.155 0.000 0.965 15 Y CA -2.571 55.580 58.100 0.085 0.000 1.067 15 Y CB 2.490 40.991 38.460 0.068 0.000 1.199 15 Y HN -0.889 7.485 8.280 0.170 0.008 0.450 16 D N 0.535 121.091 120.400 0.259 0.000 2.586 16 D HA -0.369 4.499 4.640 0.266 -0.068 0.234 16 D C -0.871 175.567 176.300 0.229 0.000 1.132 16 D CA 0.919 55.050 54.000 0.219 0.000 0.860 16 D CB -0.093 40.779 40.800 0.120 0.000 1.159 16 D HN -0.066 8.431 8.370 0.211 0.000 0.490 17 Y N 4.875 125.155 120.300 -0.033 0.000 2.341 17 Y HA 0.092 4.604 4.550 -0.062 0.000 0.337 17 Y C -1.363 174.340 175.900 -0.328 0.000 1.014 17 Y CA -1.174 56.806 58.100 -0.201 0.000 1.111 17 Y CB 2.723 40.988 38.460 -0.324 0.000 1.194 17 Y HN -0.115 8.271 8.280 0.177 0.000 0.462 18 E N 7.870 127.659 120.200 -0.684 0.000 2.042 18 E HA 0.118 4.181 4.350 -0.478 0.000 0.260 18 E C -0.431 175.680 176.600 -0.816 0.000 0.975 18 E CA -2.143 53.903 56.400 -0.590 0.000 0.799 18 E CB -0.171 29.346 29.700 -0.304 0.000 1.131 18 E HN 0.302 8.336 8.360 -0.544 0.000 0.423 19 G N 2.178 110.499 108.800 -0.798 0.000 2.224 19 G HA2 -0.182 3.370 3.960 -0.680 0.000 0.239 19 G HA3 -0.182 3.575 3.960 -0.339 0.000 0.239 19 G C 0.072 174.791 174.900 -0.301 0.000 1.240 19 G CA 0.044 44.821 45.100 -0.538 0.000 0.896 19 G HN 0.008 7.870 8.290 -0.712 0.000 0.496 20 Q N 2.515 122.192 119.800 -0.204 0.000 2.050 20 Q HA -0.160 4.101 4.340 -0.132 0.000 0.202 20 Q C 0.716 176.665 176.000 -0.084 0.000 0.980 20 Q CA 1.959 57.691 55.803 -0.119 0.000 0.840 20 Q CB 0.365 29.063 28.738 -0.068 0.000 0.898 20 Q HN 0.432 8.595 8.270 -0.178 0.000 0.424 21 T N -5.030 109.486 114.554 -0.063 0.000 2.858 21 T HA 0.347 4.671 4.350 -0.043 0.000 0.285 21 T C -0.131 174.554 174.700 -0.026 0.000 1.052 21 T CA -2.286 59.789 62.100 -0.041 0.000 1.009 21 T CB 2.571 71.421 68.868 -0.029 0.000 1.241 21 T HN -0.326 8.164 8.240 -0.057 -0.285 0.542 22 D N 0.723 121.116 120.400 -0.011 0.000 2.104 22 D HA -0.305 4.338 4.640 0.004 0.000 0.194 22 D C 0.935 177.253 176.300 0.030 0.000 0.994 22 D CA 3.567 57.572 54.000 0.008 0.000 0.830 22 D CB -0.408 40.400 40.800 0.012 0.000 0.959 22 D HN 0.403 8.765 8.370 -0.013 0.000 0.452 23 D N -1.809 118.607 120.400 0.027 0.000 2.191 23 D HA -0.393 4.278 4.640 0.053 0.000 0.195 23 D C 0.308 176.658 176.300 0.083 0.000 1.003 23 D CA 2.477 56.504 54.000 0.045 0.000 0.867 23 D CB 0.439 41.251 40.800 0.019 0.000 0.926 23 D HN 0.115 8.492 8.370 0.012 0.000 0.450 24 E N -2.539 117.706 120.200 0.076 0.000 2.421 24 E HA -0.058 4.624 4.350 0.218 -0.201 0.253 24 E C 0.054 176.737 176.600 0.138 0.000 1.277 24 E CA 0.557 57.044 56.400 0.145 0.000 0.968 24 E CB 0.761 30.529 29.700 0.113 0.000 1.040 24 E HN -0.686 7.584 8.360 0.037 0.113 0.512 25 L N -0.227 121.109 121.223 0.189 0.000 2.362 25 L HA 0.346 4.731 4.340 0.076 0.000 0.275 25 L C -1.209 175.471 176.870 -0.315 0.000 0.998 25 L CA -1.053 53.838 54.840 0.085 0.000 0.820 25 L CB 3.324 45.586 42.059 0.337 0.000 1.270 25 L HN -0.461 7.962 8.230 0.322 0.000 0.415 26 S N 3.371 118.854 115.700 -0.361 0.000 2.474 26 S HA 0.375 4.527 4.470 -0.813 -0.171 0.321 26 S C -0.935 173.331 174.600 -0.557 0.000 1.080 26 S CA -1.075 56.792 58.200 -0.554 0.000 1.106 26 S CB 0.910 63.932 63.200 -0.297 0.000 0.984 26 S HN 0.058 8.272 8.310 -0.159 0.000 0.464 27 F N -0.009 119.769 119.950 -0.286 0.000 2.576 27 F HA 0.560 4.751 4.527 -0.560 0.000 0.313 27 F C -2.705 172.993 175.800 -0.171 0.000 1.078 27 F CA -3.733 53.989 58.000 -0.463 0.000 0.921 27 F CB -0.086 38.453 39.000 -0.769 0.000 1.232 27 F HN -0.124 7.357 8.300 -1.365 0.000 0.459 28 P HA 0.032 4.504 4.420 0.088 0.000 0.273 28 P C -1.082 176.305 177.300 0.145 0.000 1.250 28 P CA -0.927 62.246 63.100 0.122 0.000 0.793 28 P CB 1.446 33.219 31.700 0.122 0.000 1.011 29 E N 0.791 121.054 120.200 0.105 0.000 2.271 29 E HA -0.475 3.997 4.350 0.097 -0.064 0.255 29 E C 0.424 177.042 176.600 0.029 0.000 1.177 29 E CA 1.074 57.518 56.400 0.073 0.000 0.946 29 E CB -0.884 28.849 29.700 0.055 0.000 1.009 29 E HN 0.142 8.556 8.360 0.090 0.000 0.451 30 G N 5.056 113.857 108.800 0.002 0.000 2.427 30 G HA2 -0.358 3.616 3.960 -0.061 0.000 0.193 30 G HA3 -0.358 3.592 3.960 -0.016 0.000 0.193 30 G C -2.003 172.903 174.900 0.010 0.000 1.086 30 G CA -0.175 44.912 45.100 -0.022 0.000 0.818 30 G HN 0.454 8.749 8.290 0.008 0.000 0.490 31 A N -0.831 121.982 122.820 -0.012 0.000 2.330 31 A HA 0.449 4.853 4.320 0.140 0.000 0.327 31 A C -1.132 176.434 177.584 -0.031 0.000 1.155 31 A CA -1.695 50.375 52.037 0.055 0.000 0.803 31 A CB 2.089 21.146 19.000 0.095 0.000 1.208 31 A HN -0.558 7.553 8.150 -0.065 0.000 0.477 32 I N 2.291 122.926 120.570 0.108 0.000 2.428 32 I HA 0.413 4.778 4.170 0.020 -0.183 0.289 32 I C -0.165 176.043 176.117 0.152 0.000 1.019 32 I CA -1.337 60.023 61.300 0.101 0.000 1.351 32 I CB -0.025 38.066 38.000 0.151 0.000 1.412 32 I HN 0.313 8.633 8.210 0.183 0.000 0.513 33 I N 5.199 125.779 120.570 0.017 0.000 2.689 33 I HA 0.186 4.413 4.170 0.095 0.000 0.299 33 I C -2.158 173.828 176.117 -0.218 0.000 1.059 33 I CA -1.451 59.806 61.300 -0.072 0.000 1.055 33 I CB 4.529 42.292 38.000 -0.396 0.000 1.243 33 I HN 0.449 8.655 8.210 -0.007 0.000 0.425 34 R N 5.210 125.518 120.500 -0.319 0.000 2.233 34 R HA 0.293 3.590 4.340 -1.738 0.000 0.334 34 R C -0.580 175.484 176.300 -0.393 0.000 1.037 34 R CA -1.172 54.455 56.100 -0.788 0.000 0.920 34 R CB 0.759 30.732 30.300 -0.546 0.000 1.137 34 R HN -0.207 7.992 8.270 -0.117 0.000 0.492 35 I N 5.744 126.090 120.570 -0.374 0.000 2.752 35 I HA -0.343 3.882 4.170 0.091 0.000 0.289 35 I C -0.406 175.638 176.117 -0.123 0.000 1.197 35 I CA 1.190 62.422 61.300 -0.113 0.000 1.432 35 I CB -1.457 36.459 38.000 -0.141 0.000 1.359 35 I HN 0.756 8.622 8.210 -0.572 0.000 0.571 36 L N 7.868 129.072 121.223 -0.031 0.000 2.515 36 L HA 0.098 4.404 4.340 -0.056 0.000 0.202 36 L C 0.294 177.136 176.870 -0.047 0.000 1.056 36 L CA 0.793 55.614 54.840 -0.031 0.000 0.847 36 L CB 1.018 43.088 42.059 0.019 0.000 1.131 36 L HN 0.721 8.979 8.230 0.047 0.000 0.484 37 N N -1.004 117.668 118.700 -0.047 0.000 2.310 37 N HA 0.194 4.880 4.740 -0.089 0.000 0.292 37 N C -1.698 173.708 175.510 -0.172 0.000 1.049 37 N CA -0.194 52.810 53.050 -0.076 0.000 0.849 37 N CB 2.818 41.294 38.487 -0.017 0.000 1.532 37 N HN -0.553 7.821 8.380 -0.009 0.000 0.479 38 K N 2.321 122.569 120.400 -0.254 0.000 2.896 38 K HA 0.227 4.104 4.320 -0.738 0.000 0.210 38 K C -1.078 175.410 176.600 -0.186 0.000 1.116 38 K CA -0.581 55.420 56.287 -0.477 0.000 1.050 38 K CB 0.706 32.814 32.500 -0.654 0.000 0.812 38 K HN 0.495 8.634 8.250 -0.185 0.000 0.462 39 E N 0.302 120.475 120.200 -0.045 0.000 2.042 39 E HA 0.136 4.492 4.350 0.009 0.000 0.260 39 E C -1.093 175.560 176.600 0.088 0.000 0.975 39 E CA -0.477 55.934 56.400 0.018 0.000 0.799 39 E CB -0.022 29.681 29.700 0.004 0.000 1.131 39 E HN -0.109 8.163 8.360 -0.039 0.064 0.423 40 N N 2.974 121.756 118.700 0.137 0.000 2.558 40 N HA 0.249 5.055 4.740 0.110 0.000 0.285 40 N C -0.858 174.720 175.510 0.112 0.000 1.112 40 N CA 0.557 53.697 53.050 0.149 0.000 0.857 40 N CB 1.737 40.363 38.487 0.232 0.000 1.376 40 N HN 0.183 8.644 8.380 0.135 0.000 0.526 41 Q N 3.051 122.894 119.800 0.072 0.000 2.620 41 Q HA 0.074 4.449 4.340 0.060 0.000 0.232 41 Q C 0.172 176.197 176.000 0.041 0.000 0.836 41 Q CA 0.536 56.371 55.803 0.053 0.000 0.938 41 Q CB 1.134 29.896 28.738 0.040 0.000 1.242 41 Q HN 0.313 8.621 8.270 0.063 0.000 0.624 42 D N -0.874 119.546 120.400 0.034 0.000 2.110 42 D HA -0.090 4.563 4.640 0.021 0.000 0.202 42 D C 0.252 176.567 176.300 0.025 0.000 0.975 42 D CA 0.969 54.984 54.000 0.024 0.000 0.839 42 D CB 0.163 40.974 40.800 0.017 0.000 0.996 42 D HN -0.081 8.310 8.370 0.035 0.000 0.464 43 D N 0.106 120.524 120.400 0.029 0.000 2.307 43 D HA -0.181 4.464 4.640 0.007 0.000 0.234 43 D C 0.565 176.893 176.300 0.045 0.000 1.308 43 D CA 0.484 54.500 54.000 0.026 0.000 0.886 43 D CB 0.495 41.314 40.800 0.032 0.000 1.202 43 D HN -0.232 8.158 8.370 0.033 0.000 0.479 44 D N -1.192 119.240 120.400 0.053 0.000 2.103 44 D HA -0.252 4.429 4.640 0.068 0.000 0.190 44 D C 0.503 176.883 176.300 0.134 0.000 0.997 44 D CA 1.537 55.603 54.000 0.110 0.000 0.833 44 D CB 0.487 41.383 40.800 0.160 0.000 0.961 44 D HN 0.286 8.664 8.370 0.012 0.000 0.447 45 G N -2.853 106.069 108.800 0.205 0.000 2.828 45 G HA2 -0.162 3.805 3.960 0.012 0.000 0.226 45 G HA3 -0.162 3.742 3.960 -0.094 0.000 0.226 45 G C -1.829 172.947 174.900 -0.207 0.000 1.090 45 G CA -0.425 44.675 45.100 -0.000 0.000 1.035 45 G HN -0.373 8.107 8.290 0.316 0.000 0.578 46 F N -0.606 119.175 119.950 -0.282 0.000 2.422 46 F HA 0.524 4.817 4.527 -0.589 -0.120 0.333 46 F C -0.218 175.393 175.800 -0.315 0.000 1.095 46 F CA -1.707 56.058 58.000 -0.393 0.000 1.038 46 F CB 1.980 40.846 39.000 -0.224 0.000 1.156 46 F HN -0.562 7.959 8.300 0.368 0.000 0.483 47 W N 0.460 121.453 121.300 -0.511 0.000 2.481 47 W HA 0.346 4.839 4.660 -0.277 0.000 0.369 47 W C -1.088 175.061 176.519 -0.618 0.000 1.235 47 W CA -2.799 54.207 57.345 -0.566 0.000 1.344 47 W CB 2.674 31.761 29.460 -0.622 0.000 1.360 47 W HN 0.404 8.042 8.180 -0.903 0.000 0.658 48 E N -0.451 119.751 120.200 0.003 0.000 2.199 48 E HA 0.742 5.393 4.350 0.197 -0.183 0.265 48 E C -1.141 175.653 176.600 0.322 0.000 0.882 48 E CA -1.578 54.915 56.400 0.154 0.000 0.759 48 E CB 3.555 33.323 29.700 0.114 0.000 1.148 48 E HN -0.116 8.288 8.360 0.075 0.000 0.412 49 G N 3.383 112.512 108.800 0.547 0.000 2.718 49 G HA2 0.430 4.600 3.960 0.210 0.000 0.295 49 G HA3 0.430 4.648 3.960 0.430 0.000 0.295 49 G C -2.973 172.086 174.900 0.266 0.000 1.421 49 G CA -0.225 45.099 45.100 0.374 0.000 0.902 49 G HN -0.267 8.412 8.290 0.647 0.000 0.501 50 E N 2.590 122.879 120.200 0.148 0.000 2.266 50 E HA 0.827 5.508 4.350 0.198 -0.211 0.277 50 E C -2.063 174.659 176.600 0.202 0.000 1.018 50 E CA -2.167 54.327 56.400 0.157 0.000 0.840 50 E CB 3.267 33.020 29.700 0.088 0.000 1.082 50 E HN -0.245 8.162 8.360 0.078 0.000 0.395 51 F N 7.060 127.048 119.950 0.064 0.000 2.588 51 F HA 0.344 4.895 4.527 0.040 0.000 0.314 51 F C -1.416 174.427 175.800 0.072 0.000 1.134 51 F CA -0.304 57.734 58.000 0.062 0.000 0.961 51 F CB 3.458 42.511 39.000 0.088 0.000 1.239 51 F HN 0.778 9.143 8.300 0.305 0.118 0.448 52 N N 8.069 126.349 118.700 -0.701 0.000 2.716 52 N HA -0.331 4.149 4.740 -0.434 0.000 0.250 52 N C -0.045 175.397 175.510 -0.114 0.000 1.033 52 N CA 0.244 52.998 53.050 -0.494 0.000 0.727 52 N CB -0.680 37.433 38.487 -0.623 0.000 0.950 52 N HN 0.662 8.580 8.380 -0.769 0.000 0.541 53 G N -5.190 103.580 108.800 -0.049 0.000 2.246 53 G HA2 -0.381 3.590 3.960 0.018 0.000 0.273 53 G HA3 -0.381 3.582 3.960 0.004 0.000 0.273 53 G C -1.012 173.931 174.900 0.070 0.000 1.055 53 G CA 0.440 45.549 45.100 0.015 0.000 0.851 53 G HN 0.226 8.462 8.290 -0.073 0.010 0.500 54 R N -1.502 119.075 120.500 0.129 0.000 2.533 54 R HA 0.269 4.683 4.340 0.123 0.000 0.288 54 R C -1.784 174.630 176.300 0.191 0.000 1.039 54 R CA -1.286 54.914 56.100 0.167 0.000 0.909 54 R CB 3.181 33.616 30.300 0.226 0.000 1.195 54 R HN -0.578 7.676 8.270 0.139 0.099 0.438 55 I N 4.128 124.789 120.570 0.153 0.000 2.330 55 I HA 0.251 4.683 4.170 0.194 -0.146 0.289 55 I C -0.842 175.381 176.117 0.176 0.000 1.001 55 I CA -0.601 60.797 61.300 0.163 0.000 1.193 55 I CB 1.132 39.203 38.000 0.119 0.000 1.345 55 I HN 0.544 8.828 8.210 0.124 0.000 0.461 56 G N 5.994 114.939 108.800 0.242 0.000 2.947 56 G HA2 0.704 4.890 3.960 0.182 0.000 0.293 56 G HA3 0.704 4.946 3.960 0.253 -0.129 0.293 56 G C -3.007 172.096 174.900 0.338 0.000 1.243 56 G CA -0.476 44.774 45.100 0.250 0.000 0.802 56 G HN -0.278 8.188 8.290 0.292 0.000 0.560 57 V N -3.859 116.272 119.914 0.361 0.000 2.789 57 V HA 1.134 5.626 4.120 0.293 -0.196 0.311 57 V C -1.907 174.532 176.094 0.575 0.000 1.073 57 V CA -3.690 58.824 62.300 0.357 0.000 0.921 57 V CB 2.909 34.845 31.823 0.189 0.000 1.009 57 V HN -0.470 7.809 8.190 0.315 0.100 0.426 58 F N -0.552 119.613 119.950 0.358 0.000 2.593 58 F HA 0.687 5.400 4.527 0.309 0.000 0.320 58 F C -2.265 173.357 175.800 -0.296 0.000 1.060 58 F CA -3.730 54.389 58.000 0.198 0.000 0.940 58 F CB 0.647 39.763 39.000 0.194 0.000 1.268 58 F HN -0.110 7.905 8.300 -0.476 0.000 0.475 59 P HA -0.016 1.953 4.420 -4.086 0.000 0.239 59 P C -0.955 175.680 177.300 -1.108 0.000 1.184 59 P CA 0.705 62.652 63.100 -1.922 0.000 0.760 59 P CB -0.537 30.451 31.700 -1.186 0.000 0.884 60 S N -4.476 110.825 115.700 -0.665 0.000 3.419 60 S HA -0.291 4.146 4.470 -0.055 0.000 0.350 60 S C 0.299 174.598 174.600 -0.501 0.000 1.128 60 S CA 1.256 59.079 58.200 -0.629 0.000 0.999 60 S CB -0.999 61.109 63.200 -1.820 0.000 0.923 60 S HN -0.079 7.941 8.310 -0.305 0.106 0.522 61 V N -7.593 112.101 119.914 -0.366 0.000 3.473 61 V HA 0.280 4.272 4.120 -0.214 0.000 0.253 61 V C -0.023 176.014 176.094 -0.095 0.000 1.340 61 V CA 0.374 62.529 62.300 -0.242 0.000 1.103 61 V CB 0.746 32.404 31.823 -0.276 0.000 0.881 61 V HN -0.551 7.371 8.190 -0.383 0.037 0.451 62 L N -0.049 121.128 121.223 -0.077 0.000 2.629 62 L HA 0.228 4.686 4.340 0.196 0.000 0.230 62 L C -1.162 175.753 176.870 0.075 0.000 1.151 62 L CA 0.198 55.091 54.840 0.088 0.000 0.924 62 L CB -0.484 41.634 42.059 0.098 0.000 1.137 62 L HN -0.250 7.884 8.230 -0.161 0.000 0.457 63 V N -7.439 112.475 119.914 -0.001 0.000 3.074 63 V HA 0.794 5.125 4.120 -0.084 -0.261 0.314 63 V C -1.099 174.997 176.094 0.004 0.000 1.117 63 V CA -4.101 58.172 62.300 -0.046 0.000 1.014 63 V CB 3.192 34.958 31.823 -0.095 0.000 1.057 63 V HN -0.714 7.367 8.190 -0.016 0.099 0.438 64 E N 1.314 121.510 120.200 -0.006 0.000 2.238 64 E HA 0.327 4.702 4.350 0.041 0.000 0.267 64 E C -0.691 175.937 176.600 0.047 0.000 0.887 64 E CA -2.535 53.878 56.400 0.021 0.000 0.769 64 E CB 3.556 33.251 29.700 -0.008 0.000 1.187 64 E HN 0.508 8.729 8.360 -0.042 0.114 0.416 65 E N 4.248 124.491 120.200 0.072 0.000 2.392 65 E HA -0.083 4.329 4.350 0.104 0.000 0.264 65 E C -0.194 176.438 176.600 0.052 0.000 1.024 65 E CA 0.964 57.412 56.400 0.081 0.000 0.903 65 E CB 0.783 30.533 29.700 0.083 0.000 0.963 65 E HN 0.347 8.751 8.360 0.073 0.000 0.432 66 L N 5.226 126.484 121.223 0.060 0.000 2.301 66 L HA 0.142 4.494 4.340 0.020 0.000 0.278 66 L C -0.526 176.359 176.870 0.025 0.000 1.022 66 L CA -0.564 54.297 54.840 0.035 0.000 0.854 66 L CB -0.278 41.803 42.059 0.037 0.000 1.226 66 L HN -0.004 8.276 8.230 0.084 0.000 0.429 67 S N 5.316 121.024 115.700 0.013 0.000 2.646 67 S HA 0.178 4.655 4.470 0.012 0.000 0.276 67 S C 0.439 175.035 174.600 -0.007 0.000 1.222 67 S CA -0.618 57.586 58.200 0.007 0.000 1.014 67 S CB 1.277 64.481 63.200 0.008 0.000 0.991 67 S HN 0.185 8.501 8.310 0.011 0.000 0.533 68 S N 1.909 117.604 115.700 -0.010 0.000 2.582 68 S HA 0.158 4.612 4.470 -0.026 0.000 0.249 68 S C -0.860 173.732 174.600 -0.014 0.000 1.072 68 S CA 0.336 58.525 58.200 -0.018 0.000 1.115 68 S CB -0.324 62.863 63.200 -0.021 0.000 0.790 68 S HN 0.242 8.549 8.310 -0.005 0.000 0.459 69 G N 1.767 110.561 108.800 -0.010 0.000 2.706 69 G HA2 0.225 4.179 3.960 -0.010 0.000 0.297 69 G HA3 0.225 4.182 3.960 -0.006 0.000 0.297 69 G C -3.234 171.662 174.900 -0.007 0.000 1.403 69 G CA -0.623 44.472 45.100 -0.008 0.000 0.954 69 G HN -0.774 7.409 8.290 -0.009 0.101 0.500 70 P HA 0.148 4.563 4.420 -0.008 0.000 0.271 70 P C -0.587 176.710 177.300 -0.004 0.000 1.216 70 P CA -0.581 62.515 63.100 -0.007 0.000 0.771 70 P CB 1.470 33.165 31.700 -0.007 0.000 0.864 71 S N 1.616 117.314 115.700 -0.004 0.000 2.465 71 S HA -0.027 4.443 4.470 0.000 0.000 0.280 71 S C 1.055 175.655 174.600 -0.001 0.000 1.232 71 S CA -0.202 57.997 58.200 -0.001 0.000 1.066 71 S CB 0.574 63.773 63.200 -0.001 0.000 0.929 71 S HN 0.053 8.360 8.310 -0.005 0.000 0.494 72 S N 6.120 121.820 115.700 -0.000 0.000 2.401 72 S HA -0.240 4.230 4.470 -0.001 0.000 0.236 72 S C 0.627 175.227 174.600 0.000 0.000 1.058 72 S CA 1.665 59.865 58.200 -0.000 0.000 1.151 72 S CB 0.319 63.520 63.200 0.001 0.000 1.049 72 S HN 0.518 8.828 8.310 0.001 0.000 0.432 73 G N 0.000 108.801 108.800 0.001 0.000 5.446 73 G HA2 0.000 nan 3.960 nan 0.000 0.244 73 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 73 G CA 0.000 45.101 45.100 0.001 0.000 0.502 73 G HN 0.000 8.291 8.290 0.002 0.000 0.925