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 2frc_1_A DATA FIRST_RESID 1 DATA SEQUENCE GDVEKGKKIF VQKCAQCHTV EKGGKHKTGP NLHGLFGRKT GQAPGFTYTD DATA SEQUENCE ANKNKGITWK EETLMEYLEN PKKYIPGTKM IFAGIKKKTE REDLIAYLKK DATA SEQUENCE ATNE 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 3.972 3.960 0.020 0.000 0.244 1 G C 0.000 174.913 174.900 0.021 0.000 0.946 1 G CA 0.000 45.112 45.100 0.021 0.000 0.502 2 D N 6.434 126.847 120.400 0.021 0.000 2.600 2 D HA 0.175 4.825 4.640 0.018 0.000 0.226 2 D C 1.410 177.730 176.300 0.034 0.000 1.119 2 D CA -1.181 52.832 54.000 0.021 0.000 1.051 2 D CB -1.424 39.384 40.800 0.013 0.000 1.106 2 D HN -0.436 8.149 8.370 0.018 -0.204 0.491 3 V N -0.541 119.400 119.914 0.044 0.000 2.511 3 V HA -0.502 3.682 4.120 0.107 0.000 0.257 3 V C 1.270 177.403 176.094 0.064 0.000 1.088 3 V CA 3.821 66.166 62.300 0.076 0.000 1.098 3 V CB -0.484 31.381 31.823 0.071 0.000 0.674 3 V HN -0.402 7.772 8.190 0.034 0.037 0.470 4 E N 1.291 121.514 120.200 0.039 0.000 2.068 4 E HA -0.420 3.947 4.350 0.029 0.000 0.207 4 E C 1.529 178.139 176.600 0.017 0.000 1.032 4 E CA 3.264 59.680 56.400 0.026 0.000 0.839 4 E CB -0.323 29.387 29.700 0.015 0.000 0.758 4 E HN 0.193 8.531 8.360 0.032 0.042 0.457 5 K N -2.315 118.092 120.400 0.012 0.000 2.262 5 K HA -0.082 4.229 4.320 -0.014 0.000 0.200 5 K C 2.414 179.012 176.600 -0.003 0.000 1.049 5 K CA 1.195 57.479 56.287 -0.004 0.000 0.979 5 K CB 0.345 32.840 32.500 -0.008 0.000 0.773 5 K HN -0.443 7.816 8.250 0.015 0.000 0.474 6 G N -0.424 108.394 108.800 0.031 0.000 2.679 6 G HA2 -0.434 3.523 3.960 0.061 0.000 0.217 6 G HA3 -0.434 3.711 3.960 0.137 -0.103 0.217 6 G C 0.743 175.617 174.900 -0.043 0.000 1.267 6 G CA 2.323 47.465 45.100 0.069 0.000 0.799 6 G HN 0.115 8.357 8.290 0.039 0.072 0.606 7 K N 0.506 120.871 120.400 -0.058 0.000 2.360 7 K HA -0.299 3.031 4.320 -1.650 0.000 0.201 7 K C 2.264 178.745 176.600 -0.197 0.000 1.046 7 K CA 2.526 58.561 56.287 -0.420 0.000 0.940 7 K CB -0.402 32.119 32.500 0.036 0.000 0.748 7 K HN -0.236 8.080 8.250 0.110 0.000 0.465 8 K N 0.203 120.549 120.400 -0.090 0.000 2.035 8 K HA -0.150 4.126 4.320 -0.074 0.000 0.213 8 K C 1.769 178.309 176.600 -0.099 0.000 1.027 8 K CA 1.824 58.067 56.287 -0.074 0.000 0.950 8 K CB -0.412 32.061 32.500 -0.043 0.000 0.790 8 K HN -0.823 7.286 8.250 -0.055 0.109 0.448 9 I N -0.343 120.179 120.570 -0.079 0.000 2.285 9 I HA -0.438 3.666 4.170 -0.109 0.000 0.253 9 I C 1.747 177.781 176.117 -0.140 0.000 1.104 9 I CA 3.082 64.321 61.300 -0.102 0.000 1.372 9 I CB -1.027 36.924 38.000 -0.081 0.000 1.057 9 I HN -0.268 7.831 8.210 -0.057 0.077 0.431 10 F N 0.731 120.524 119.950 -0.262 0.000 2.039 10 F HA -0.246 4.148 4.527 -0.222 0.000 0.294 10 F C 1.415 177.065 175.800 -0.249 0.000 1.130 10 F CA 3.089 60.909 58.000 -0.300 0.000 1.189 10 F CB 0.327 38.984 39.000 -0.572 0.000 0.983 10 F HN -0.208 8.045 8.300 -0.027 0.031 0.471 11 V N -0.340 119.241 119.914 -0.555 0.000 3.541 11 V HA -0.292 3.364 4.120 -0.869 -0.057 0.272 11 V C 0.911 176.809 176.094 -0.327 0.000 1.215 11 V CA 1.429 63.417 62.300 -0.519 0.000 1.176 11 V CB -0.643 31.089 31.823 -0.151 0.000 0.854 11 V HN -0.400 7.571 8.190 -0.161 0.122 0.496 12 Q N -0.800 118.829 119.800 -0.285 0.000 2.063 12 Q HA -0.064 4.186 4.340 -0.149 0.000 0.194 12 Q C 1.254 177.139 176.000 -0.192 0.000 0.974 12 Q CA 2.577 58.268 55.803 -0.185 0.000 0.827 12 Q CB 0.596 29.251 28.738 -0.140 0.000 0.902 12 Q HN 0.077 8.005 8.270 -0.309 0.156 0.462 13 K N -3.292 116.980 120.400 -0.214 0.000 2.287 13 K HA 0.282 4.523 4.320 -0.132 0.000 0.199 13 K C 1.723 178.198 176.600 -0.207 0.000 1.061 13 K CA 1.463 57.648 56.287 -0.170 0.000 0.976 13 K CB 0.968 33.389 32.500 -0.132 0.000 0.898 13 K HN -0.545 7.562 8.250 -0.237 0.000 0.492 14 C N -0.736 118.368 119.300 -0.327 0.000 2.500 14 C HA 0.034 4.460 4.460 -0.058 0.000 0.273 14 C C 1.896 176.560 174.990 -0.543 0.000 1.428 14 C CA 1.345 60.168 59.018 -0.324 0.000 1.766 14 C CB -2.443 25.078 27.740 -0.364 0.000 1.817 14 C HN -0.126 7.877 8.230 -0.377 0.000 0.543 15 A N 0.407 122.872 122.820 -0.591 0.000 1.969 15 A HA -0.257 3.744 4.320 -0.533 0.000 0.218 15 A C 0.732 178.191 177.584 -0.209 0.000 1.169 15 A CA 2.585 54.364 52.037 -0.430 0.000 0.635 15 A CB -0.790 18.030 19.000 -0.300 0.000 0.810 15 A HN -0.102 7.681 8.150 -0.518 0.057 0.445 16 Q N -2.640 117.048 119.800 -0.187 0.000 1.942 16 Q HA -0.266 4.009 4.340 -0.107 0.000 0.203 16 Q C 2.271 178.181 176.000 -0.150 0.000 0.987 16 Q CA 2.748 58.471 55.803 -0.133 0.000 0.844 16 Q CB 0.103 28.771 28.738 -0.116 0.000 0.911 16 Q HN -0.540 7.583 8.270 -0.211 0.020 0.423 17 C N -5.276 113.898 119.300 -0.211 0.000 2.539 17 C HA -0.071 4.226 4.460 -0.272 0.000 0.268 17 C C -0.040 174.664 174.990 -0.476 0.000 1.395 17 C CA 0.633 59.440 59.018 -0.352 0.000 1.757 17 C CB -1.497 25.980 27.740 -0.439 0.000 1.851 17 C HN 0.028 8.144 8.230 -0.190 0.000 0.545 18 H N -0.768 118.282 119.070 -0.034 0.000 2.500 18 H HA 0.437 5.238 4.556 0.154 -0.153 0.243 18 H C -0.776 174.641 175.328 0.149 0.000 1.318 18 H CA -2.148 53.967 56.048 0.111 0.000 1.077 18 H CB -0.716 29.199 29.762 0.255 0.000 1.748 18 H HN 0.031 7.998 8.280 -0.151 0.222 0.556 19 T N -0.562 114.086 114.554 0.157 0.000 2.793 19 T HA -0.247 4.210 4.350 0.114 -0.039 0.289 19 T C 0.006 174.868 174.700 0.270 0.000 0.956 19 T CA 0.522 62.714 62.100 0.154 0.000 1.177 19 T CB 0.057 68.970 68.868 0.075 0.000 0.897 19 T HN -0.252 8.033 8.240 0.076 0.000 0.533 20 V N 7.502 127.632 119.914 0.361 0.000 2.326 20 V HA -0.173 4.136 4.120 0.314 0.000 0.249 20 V C -0.889 175.267 176.094 0.103 0.000 1.114 20 V CA 0.698 63.182 62.300 0.307 0.000 1.028 20 V CB -0.827 31.269 31.823 0.455 0.000 1.170 20 V HN 0.354 8.780 8.190 0.393 0.000 0.494 21 E N 6.075 126.310 120.200 0.058 0.000 2.233 21 E HA 0.238 4.560 4.350 -0.047 0.000 0.223 21 E C -1.673 174.922 176.600 -0.008 0.000 1.048 21 E CA -1.574 54.825 56.400 -0.002 0.000 0.883 21 E CB 3.481 33.201 29.700 0.033 0.000 1.925 21 E HN -0.553 7.879 8.360 0.121 0.000 0.460 22 K N 1.372 121.773 120.400 0.002 0.000 2.430 22 K HA -0.115 4.216 4.320 0.018 0.000 0.280 22 K C 1.106 177.718 176.600 0.020 0.000 1.063 22 K CA 0.468 56.763 56.287 0.013 0.000 1.071 22 K CB 0.229 32.732 32.500 0.005 0.000 0.899 22 K HN 0.188 8.439 8.250 0.002 0.000 0.473 23 G N 4.873 113.698 108.800 0.041 0.000 2.900 23 G HA2 -0.299 3.688 3.960 0.045 0.000 0.212 23 G HA3 -0.299 3.599 3.960 -0.104 0.000 0.212 23 G C -0.349 174.400 174.900 -0.252 0.000 1.359 23 G CA 0.810 45.856 45.100 -0.090 0.000 0.800 23 G HN 0.319 8.662 8.290 0.089 0.000 0.680 24 G N -1.410 107.262 108.800 -0.214 0.000 2.692 24 G HA2 -0.288 3.613 3.960 -0.098 0.000 0.248 24 G HA3 -0.288 3.619 3.960 -0.090 0.000 0.248 24 G C -1.121 173.657 174.900 -0.204 0.000 1.340 24 G CA -0.534 44.478 45.100 -0.147 0.000 0.896 24 G HN -0.397 7.799 8.290 -0.157 0.000 0.570 25 K N 1.966 122.315 120.400 -0.086 0.000 2.258 25 K HA -0.385 3.931 4.320 -0.007 0.000 0.266 25 K C 0.372 176.969 176.600 -0.005 0.000 1.204 25 K CA 0.959 57.229 56.287 -0.029 0.000 1.206 25 K CB -0.455 32.044 32.500 -0.001 0.000 0.854 25 K HN 0.032 8.249 8.250 -0.055 0.000 0.453 26 H N 2.939 122.062 119.070 0.090 0.000 2.830 26 H HA -0.209 4.404 4.556 0.094 0.000 0.382 26 H C -0.214 175.110 175.328 -0.007 0.000 1.423 26 H CA 0.925 57.031 56.048 0.096 0.000 1.464 26 H CB 1.019 30.914 29.762 0.223 0.000 1.495 26 H HN 0.016 8.320 8.280 0.040 0.000 0.617 27 K N -1.062 119.372 120.400 0.057 0.000 1.857 27 K HA 0.271 4.509 4.320 -0.135 0.000 0.252 27 K C -0.052 176.219 176.600 -0.548 0.000 0.924 27 K CA -1.279 54.903 56.287 -0.175 0.000 0.788 27 K CB 1.130 33.561 32.500 -0.115 0.000 1.861 27 K HN -0.198 8.130 8.250 0.129 0.000 0.658 28 T N 0.891 115.149 114.554 -0.493 0.000 2.822 28 T HA -0.248 3.638 4.350 -0.773 0.000 0.270 28 T C 0.263 174.466 174.700 -0.829 0.000 1.064 28 T CA 2.057 63.766 62.100 -0.652 0.000 1.131 28 T CB -0.031 68.608 68.868 -0.381 0.000 0.858 28 T HN 0.125 8.170 8.240 -0.324 0.000 0.483 29 G N -0.561 107.847 108.800 -0.653 0.000 2.744 29 G HA2 0.348 4.204 3.960 -0.173 0.000 0.286 29 G HA3 0.348 3.267 3.960 -1.743 -0.005 0.286 29 G C -3.086 171.867 174.900 0.089 0.000 1.497 29 G CA -1.663 43.097 45.100 -0.568 0.000 1.070 29 G HN -0.851 7.123 8.290 -0.478 0.029 0.539 30 P HA 0.185 4.780 4.420 0.293 0.000 0.275 30 P C -1.260 176.265 177.300 0.374 0.000 1.228 30 P CA -1.445 61.675 63.100 0.033 0.000 0.786 30 P CB 1.277 32.508 31.700 -0.782 0.000 0.927 31 N N 0.067 119.063 118.700 0.493 0.000 2.348 31 N HA -0.300 4.739 4.740 0.499 0.000 0.286 31 N C 0.218 175.977 175.510 0.414 0.000 1.371 31 N CA 0.179 53.513 53.050 0.474 0.000 0.966 31 N CB -1.086 37.648 38.487 0.411 0.000 1.356 31 N HN 0.095 8.861 8.380 0.643 0.000 0.490 32 L N -2.748 118.638 121.223 0.271 0.000 2.873 32 L HA 0.171 4.550 4.340 0.064 0.000 0.252 32 L C 0.175 177.021 176.870 -0.041 0.000 1.266 32 L CA -0.808 54.064 54.840 0.052 0.000 1.111 32 L CB -2.269 39.720 42.059 -0.117 0.000 1.440 32 L HN -0.102 8.340 8.230 0.354 0.000 0.427 33 H N -3.000 115.999 119.070 -0.118 0.000 2.536 33 H HA 0.191 4.460 4.556 -0.479 0.000 0.276 33 H C -0.502 174.767 175.328 -0.099 0.000 1.019 33 H CA -0.799 55.096 56.048 -0.255 0.000 1.159 33 H CB 0.013 29.642 29.762 -0.222 0.000 1.373 33 H HN -0.236 8.213 8.280 0.481 0.120 0.584 34 G N -1.034 107.544 108.800 -0.371 0.000 4.773 34 G HA2 0.074 3.881 3.960 -0.256 0.000 0.269 34 G HA3 0.074 3.822 3.960 -0.353 0.000 0.269 34 G C -1.249 173.664 174.900 0.021 0.000 0.992 34 G CA -0.282 44.657 45.100 -0.268 0.000 0.775 34 G HN -0.526 7.562 8.290 -0.145 0.115 0.471 35 L N 1.244 122.526 121.223 0.098 0.000 2.046 35 L HA -0.268 4.182 4.340 0.183 0.000 0.208 35 L C 0.656 177.703 176.870 0.296 0.000 1.077 35 L CA 2.771 57.727 54.840 0.193 0.000 0.747 35 L CB 0.113 42.228 42.059 0.094 0.000 0.896 35 L HN -0.862 7.398 8.230 0.049 0.000 0.432 36 F N -5.718 114.282 119.950 0.082 0.000 2.373 36 F HA -0.223 4.462 4.527 0.113 -0.091 0.300 36 F C 1.043 176.868 175.800 0.042 0.000 1.080 36 F CA 2.205 60.247 58.000 0.069 0.000 1.417 36 F CB -0.851 38.158 39.000 0.014 0.000 1.070 36 F HN -0.000 8.740 8.300 0.734 0.000 0.546 37 G N -5.320 103.603 108.800 0.205 0.000 2.939 37 G HA2 0.051 4.070 3.960 0.098 0.000 0.216 37 G HA3 0.051 4.059 3.960 0.081 0.000 0.216 37 G C -0.705 174.258 174.900 0.105 0.000 1.125 37 G CA -0.395 44.773 45.100 0.112 0.000 0.766 37 G HN -0.528 7.693 8.290 0.211 0.196 0.541 38 R N 1.595 122.191 120.500 0.159 0.000 2.265 38 R HA 0.109 4.533 4.340 0.139 0.000 0.314 38 R C -0.577 175.812 176.300 0.148 0.000 1.053 38 R CA -0.847 55.363 56.100 0.183 0.000 0.931 38 R CB 1.068 31.516 30.300 0.246 0.000 1.024 38 R HN -0.172 8.060 8.270 0.195 0.155 0.457 39 K N 3.768 124.189 120.400 0.036 0.000 2.339 39 K HA -0.115 4.249 4.320 -0.161 -0.141 0.260 39 K C 1.925 178.366 176.600 -0.264 0.000 0.989 39 K CA 1.203 57.421 56.287 -0.115 0.000 0.888 39 K CB 0.361 32.807 32.500 -0.090 0.000 0.983 39 K HN 0.418 8.701 8.250 0.055 0.000 0.515 40 T N -2.989 111.245 114.554 -0.533 0.000 2.946 40 T HA -0.257 3.022 4.350 -1.786 0.000 0.271 40 T C 0.389 174.818 174.700 -0.451 0.000 1.104 40 T CA 2.271 63.851 62.100 -0.867 0.000 1.114 40 T CB -0.007 68.395 68.868 -0.776 0.000 0.867 40 T HN 0.244 8.214 8.240 -0.450 0.000 0.513 41 G N -0.525 108.078 108.800 -0.328 0.000 4.132 41 G HA2 0.121 3.519 3.960 -0.937 0.000 0.269 41 G HA3 0.121 4.070 3.960 -0.204 -0.111 0.269 41 G C -2.432 172.476 174.900 0.014 0.000 2.594 41 G CA 0.579 45.496 45.100 -0.305 0.000 0.600 41 G HN -0.277 7.806 8.290 -0.250 0.057 0.341 42 Q N 0.829 120.678 119.800 0.083 0.000 2.139 42 Q HA 0.203 4.578 4.340 0.057 0.000 0.301 42 Q C -1.844 174.240 176.000 0.140 0.000 0.874 42 Q CA -1.708 54.147 55.803 0.086 0.000 1.116 42 Q CB 1.044 29.807 28.738 0.041 0.000 1.278 42 Q HN -0.067 8.243 8.270 0.067 0.000 0.426 43 A N 0.796 123.719 122.820 0.171 0.000 2.522 43 A HA 0.091 4.550 4.320 0.233 0.000 0.256 43 A C -1.846 175.842 177.584 0.173 0.000 1.086 43 A CA -1.525 50.587 52.037 0.125 0.000 0.763 43 A CB -0.512 18.332 19.000 -0.260 0.000 1.024 43 A HN -0.256 8.065 8.150 0.285 0.000 0.502 44 P HA -0.135 4.372 4.420 0.145 0.000 0.257 44 P C 0.525 177.959 177.300 0.224 0.000 1.189 44 P CA 0.913 64.148 63.100 0.225 0.000 0.780 44 P CB -0.147 31.672 31.700 0.199 0.000 0.772 45 G N 5.864 114.749 108.800 0.142 0.000 2.640 45 G HA2 -0.344 3.673 3.960 0.095 0.000 0.226 45 G HA3 -0.344 3.702 3.960 0.143 0.000 0.226 45 G C -0.439 174.569 174.900 0.179 0.000 1.222 45 G CA 0.509 45.691 45.100 0.137 0.000 0.729 45 G HN 0.183 8.535 8.290 0.104 0.000 0.516 46 F N 6.471 126.452 119.950 0.052 0.000 2.573 46 F HA 0.259 4.741 4.527 -0.076 0.000 0.349 46 F C -1.502 174.209 175.800 -0.149 0.000 1.213 46 F CA -3.857 54.095 58.000 -0.079 0.000 1.300 46 F CB -1.084 37.835 39.000 -0.135 0.000 1.661 46 F HN -0.544 7.871 8.300 0.361 0.102 0.616 47 T N 5.471 119.896 114.554 -0.216 0.000 2.840 47 T HA -0.106 4.085 4.350 -0.265 0.000 0.276 47 T C -0.204 174.277 174.700 -0.365 0.000 0.912 47 T CA -0.894 61.046 62.100 -0.266 0.000 1.116 47 T CB -0.923 67.908 68.868 -0.061 0.000 0.895 47 T HN -0.502 7.690 8.240 -0.010 0.042 0.570 48 Y N 5.858 125.732 120.300 -0.710 0.000 3.103 48 Y HA -0.420 3.900 4.550 -0.384 0.000 0.349 48 Y C 0.549 176.388 175.900 -0.101 0.000 1.277 48 Y CA 1.952 59.801 58.100 -0.419 0.000 1.493 48 Y CB 0.090 38.371 38.460 -0.299 0.000 1.290 48 Y HN -0.567 7.239 8.280 -0.791 0.000 0.651 49 T N -1.761 112.896 114.554 0.172 0.000 2.937 49 T HA -0.216 4.182 4.350 0.080 0.000 0.316 49 T C 1.468 176.208 174.700 0.067 0.000 1.079 49 T CA 1.521 63.684 62.100 0.105 0.000 1.131 49 T CB 0.683 69.615 68.868 0.108 0.000 1.000 49 T HN 0.116 8.513 8.240 0.261 0.000 0.549 50 D N 4.874 125.293 120.400 0.032 0.000 2.286 50 D HA -0.476 4.163 4.640 -0.001 0.000 0.195 50 D C 1.317 177.608 176.300 -0.014 0.000 1.012 50 D CA 4.070 58.073 54.000 0.004 0.000 0.901 50 D CB -0.047 40.751 40.800 -0.003 0.000 0.903 50 D HN 0.396 8.786 8.370 0.032 0.000 0.451 51 A N -1.717 121.101 122.820 -0.004 0.000 1.842 51 A HA -0.266 4.019 4.320 -0.059 0.000 0.217 51 A C 2.718 180.257 177.584 -0.075 0.000 1.206 51 A CA 2.912 54.927 52.037 -0.038 0.000 0.630 51 A CB -0.738 18.254 19.000 -0.013 0.000 0.839 51 A HN -0.019 8.101 8.150 0.019 0.042 0.447 52 N N -2.099 116.577 118.700 -0.040 0.000 2.270 52 N HA -0.150 4.464 4.740 -0.210 0.000 0.181 52 N C 2.025 177.452 175.510 -0.139 0.000 1.016 52 N CA 2.024 54.995 53.050 -0.132 0.000 0.870 52 N CB -0.235 38.160 38.487 -0.154 0.000 0.979 52 N HN -0.374 8.027 8.380 0.035 0.000 0.431 53 K N -3.435 116.944 120.400 -0.035 0.000 2.555 53 K HA -0.069 4.379 4.320 -0.045 -0.155 0.193 53 K C -0.043 176.520 176.600 -0.062 0.000 1.032 53 K CA 0.617 56.885 56.287 -0.031 0.000 1.004 53 K CB -0.316 32.193 32.500 0.014 0.000 0.804 53 K HN -0.289 7.977 8.250 0.026 0.000 0.496 54 N N -2.101 116.547 118.700 -0.087 0.000 2.238 54 N HA 0.059 4.755 4.740 -0.074 0.000 0.235 54 N C -0.115 175.320 175.510 -0.125 0.000 1.209 54 N CA 0.003 53.001 53.050 -0.087 0.000 0.879 54 N CB 0.871 39.317 38.487 -0.068 0.000 1.136 54 N HN -0.674 7.444 8.380 -0.099 0.203 0.517 55 K N -0.353 119.943 120.400 -0.173 0.000 2.051 55 K HA 0.009 4.207 4.320 -0.203 0.000 0.212 55 K C 0.676 177.167 176.600 -0.182 0.000 1.032 55 K CA 0.357 56.513 56.287 -0.217 0.000 0.982 55 K CB 0.755 33.057 32.500 -0.330 0.000 1.002 55 K HN -0.687 7.397 8.250 -0.181 0.057 0.452 56 G N -2.881 105.796 108.800 -0.204 0.000 2.870 56 G HA2 -0.144 3.737 3.960 -0.131 0.000 0.216 56 G HA3 -0.144 3.738 3.960 -0.129 0.000 0.216 56 G C -0.913 173.885 174.900 -0.170 0.000 0.973 56 G CA -0.291 44.716 45.100 -0.154 0.000 0.807 56 G HN 0.038 8.172 8.290 -0.260 0.000 0.573 57 I N -3.885 116.542 120.570 -0.238 0.000 3.861 57 I HA 0.678 4.747 4.170 -0.170 0.000 0.262 57 I C -2.115 173.820 176.117 -0.303 0.000 1.269 57 I CA -2.044 59.114 61.300 -0.237 0.000 1.140 57 I CB 1.100 38.952 38.000 -0.247 0.000 1.424 57 I HN -0.669 7.364 8.210 -0.295 0.000 0.527 58 T N -1.806 112.572 114.554 -0.293 0.000 2.930 58 T HA 0.337 4.612 4.350 -0.324 -0.119 0.290 58 T C -0.700 173.770 174.700 -0.383 0.000 1.052 58 T CA -0.536 61.391 62.100 -0.288 0.000 1.017 58 T CB 1.783 70.581 68.868 -0.115 0.000 1.137 58 T HN -0.196 7.897 8.240 -0.244 0.000 0.511 59 W N 3.926 125.108 121.300 -0.197 0.000 2.160 59 W HA 0.042 4.596 4.660 -0.176 0.000 0.464 59 W C -0.271 175.859 176.519 -0.648 0.000 0.914 59 W CA -0.562 56.622 57.345 -0.268 0.000 1.742 59 W CB -1.025 28.329 29.460 -0.176 0.000 1.780 59 W HN 0.045 8.204 8.180 -0.034 0.000 0.307 60 K N 1.956 122.099 120.400 -0.428 0.000 2.159 60 K HA 0.342 3.613 4.320 -1.748 0.000 0.266 60 K C 0.369 176.679 176.600 -0.483 0.000 0.975 60 K CA -1.798 54.036 56.287 -0.754 0.000 0.865 60 K CB 2.551 34.886 32.500 -0.275 0.000 1.087 60 K HN -0.116 7.954 8.250 -0.265 0.021 0.446 61 E N 4.667 124.589 120.200 -0.463 0.000 2.301 61 E HA -0.505 3.875 4.350 0.051 0.000 0.224 61 E C 1.322 177.914 176.600 -0.013 0.000 1.092 61 E CA 4.130 60.533 56.400 0.005 0.000 0.913 61 E CB -0.126 29.709 29.700 0.224 0.000 0.776 61 E HN 0.790 8.640 8.360 -0.849 0.000 0.465 62 E N -3.526 116.658 120.200 -0.026 0.000 2.008 62 E HA -0.259 4.082 4.350 -0.015 0.000 0.191 62 E C 2.169 178.760 176.600 -0.015 0.000 0.986 62 E CA 2.954 59.342 56.400 -0.019 0.000 0.807 62 E CB -0.826 28.865 29.700 -0.015 0.000 0.766 62 E HN 0.310 8.628 8.360 -0.036 0.021 0.450 63 T N -0.176 114.371 114.554 -0.013 0.000 2.597 63 T HA -0.303 4.101 4.350 0.089 0.000 0.267 63 T C 2.244 177.077 174.700 0.221 0.000 1.053 63 T CA 3.396 65.533 62.100 0.061 0.000 1.165 63 T CB -0.549 68.275 68.868 -0.074 0.000 0.863 63 T HN -0.582 7.626 8.240 -0.054 0.000 0.427 64 L N -3.123 118.290 121.223 0.317 0.000 2.201 64 L HA -0.067 4.930 4.340 1.096 0.000 0.212 64 L C 2.245 179.142 176.870 0.045 0.000 1.105 64 L CA 2.576 57.726 54.840 0.517 0.000 0.775 64 L CB -1.036 41.292 42.059 0.449 0.000 0.913 64 L HN -0.496 7.844 8.230 0.185 0.000 0.440 65 M N -1.608 117.983 119.600 -0.014 0.000 2.267 65 M HA -0.402 4.012 4.480 -0.109 0.000 0.263 65 M C 2.472 178.677 176.300 -0.159 0.000 1.063 65 M CA 3.591 58.838 55.300 -0.089 0.000 1.090 65 M CB -0.745 31.822 32.600 -0.055 0.000 1.392 65 M HN 0.020 8.086 8.290 0.017 0.235 0.422 66 E N -1.725 118.339 120.200 -0.228 0.000 2.230 66 E HA -0.183 3.904 4.350 -0.438 0.000 0.192 66 E C 1.645 177.841 176.600 -0.673 0.000 0.987 66 E CA 2.812 58.856 56.400 -0.595 0.000 0.841 66 E CB -0.034 29.065 29.700 -1.002 0.000 0.783 66 E HN -0.361 7.760 8.360 -0.125 0.164 0.481 67 Y N -0.998 119.158 120.300 -0.241 0.000 2.186 67 Y HA -0.076 4.716 4.550 0.199 -0.123 0.286 67 Y C 0.946 176.923 175.900 0.128 0.000 1.109 67 Y CA 1.368 59.571 58.100 0.171 0.000 1.099 67 Y CB -0.166 38.681 38.460 0.645 0.000 1.030 67 Y HN -0.954 7.194 8.280 0.074 0.177 0.495 68 L N -2.475 118.159 121.223 -0.980 0.000 2.051 68 L HA -0.307 3.741 4.340 -0.487 0.000 0.214 68 L C 1.450 178.227 176.870 -0.154 0.000 1.076 68 L CA 2.405 56.857 54.840 -0.646 0.000 0.758 68 L CB -0.560 41.116 42.059 -0.638 0.000 0.890 68 L HN 0.156 7.461 8.230 -1.396 0.088 0.433 69 E N -6.203 113.909 120.200 -0.147 0.000 2.152 69 E HA -0.201 4.123 4.350 -0.043 0.000 0.192 69 E C 0.165 176.748 176.600 -0.028 0.000 0.983 69 E CA 1.436 57.793 56.400 -0.071 0.000 0.818 69 E CB 0.025 29.670 29.700 -0.091 0.000 0.758 69 E HN -0.663 7.569 8.360 -0.203 0.006 0.467 70 N N -1.488 117.191 118.700 -0.035 0.000 2.723 70 N HA 0.281 5.046 4.740 0.041 0.000 0.290 70 N C -1.199 174.393 175.510 0.136 0.000 1.882 70 N CA -2.909 50.156 53.050 0.024 0.000 0.851 70 N CB -0.352 38.115 38.487 -0.032 0.000 1.234 70 N HN -0.777 7.366 8.380 -0.083 0.187 0.491 71 P HA -0.222 4.475 4.420 0.477 0.009 0.214 71 P C 0.502 177.871 177.300 0.114 0.000 1.162 71 P CA 2.249 65.489 63.100 0.233 0.000 0.879 71 P CB 0.267 32.042 31.700 0.125 0.000 0.786 72 K N -4.820 115.614 120.400 0.056 0.000 2.515 72 K HA -0.158 4.402 4.320 -0.002 -0.241 0.196 72 K C 0.874 177.522 176.600 0.080 0.000 1.038 72 K CA 1.429 57.737 56.287 0.035 0.000 0.967 72 K CB -0.251 32.266 32.500 0.027 0.000 0.780 72 K HN 0.119 8.405 8.250 0.062 0.000 0.483 73 K N -2.459 118.022 120.400 0.135 0.000 2.413 73 K HA 0.073 4.465 4.320 0.120 0.000 0.204 73 K C -0.069 176.720 176.600 0.315 0.000 1.041 73 K CA 0.099 56.485 56.287 0.166 0.000 1.082 73 K CB 0.831 33.412 32.500 0.135 0.000 0.871 73 K HN -0.662 7.466 8.250 0.150 0.213 0.535 74 Y N -2.915 117.434 120.300 0.082 0.000 2.784 74 Y HA 0.016 4.607 4.550 0.069 0.000 0.267 74 Y C -1.074 174.875 175.900 0.081 0.000 1.117 74 Y CA 1.962 60.124 58.100 0.104 0.000 1.231 74 Y CB 3.156 41.743 38.460 0.212 0.000 1.441 74 Y HN -0.389 7.898 8.280 0.305 0.177 0.469 75 I N -5.755 114.932 120.570 0.195 0.000 3.585 75 I HA 0.201 4.390 4.170 0.031 0.000 0.267 75 I C -2.720 173.397 176.117 -0.000 0.000 1.059 75 I CA 0.775 62.111 61.300 0.060 0.000 1.431 75 I CB 0.263 38.297 38.000 0.057 0.000 1.925 75 I HN -0.291 8.076 8.210 0.261 0.000 0.370 76 P HA -0.208 4.060 4.420 -0.254 0.000 0.225 76 P C -0.757 176.430 177.300 -0.187 0.000 1.054 76 P CA 1.622 64.561 63.100 -0.268 0.000 1.244 76 P CB -1.752 29.592 31.700 -0.595 0.000 1.310 77 G N 1.777 110.518 108.800 -0.098 0.000 4.187 77 G HA2 -0.052 3.871 3.960 -0.062 0.000 0.174 77 G HA3 -0.052 3.894 3.960 -0.024 0.000 0.174 77 G C -0.059 174.832 174.900 -0.015 0.000 0.947 77 G CA 1.114 46.185 45.100 -0.048 0.000 0.940 77 G HN 0.075 8.324 8.290 -0.070 -0.002 0.410 78 T N 1.906 116.462 114.554 0.003 0.000 2.558 78 T HA -0.157 4.204 4.350 0.018 0.000 0.247 78 T C 1.332 176.045 174.700 0.022 0.000 1.146 78 T CA 1.940 64.054 62.100 0.023 0.000 1.289 78 T CB 0.277 69.174 68.868 0.048 0.000 0.905 78 T HN -0.310 7.933 8.240 0.003 0.000 0.397 79 K N -0.789 119.635 120.400 0.039 0.000 2.099 79 K HA 0.010 4.337 4.320 0.013 0.000 0.203 79 K C 0.639 177.247 176.600 0.012 0.000 1.047 79 K CA 0.571 56.872 56.287 0.023 0.000 0.963 79 K CB 0.232 32.749 32.500 0.028 0.000 0.759 79 K HN -0.159 8.131 8.250 0.066 0.000 0.451 80 M N 0.920 120.532 119.600 0.020 0.000 2.323 80 M HA -0.224 4.300 4.480 0.073 0.000 0.386 80 M C -0.123 176.172 176.300 -0.009 0.000 1.525 80 M CA 0.218 55.526 55.300 0.014 0.000 0.914 80 M CB 0.717 33.264 32.600 -0.089 0.000 2.042 80 M HN -0.592 7.723 8.290 0.042 0.000 0.483 81 I N 5.091 125.698 120.570 0.060 0.000 3.806 81 I HA -0.000 4.186 4.170 0.028 0.000 0.321 81 I C -1.906 174.292 176.117 0.135 0.000 1.315 81 I CA -0.344 60.995 61.300 0.064 0.000 1.148 81 I CB -0.395 37.640 38.000 0.058 0.000 1.028 81 I HN 0.273 8.544 8.210 0.101 0.000 0.415 82 F N -1.377 118.612 119.950 0.066 0.000 2.556 82 F HA 0.272 4.832 4.527 0.054 0.000 0.327 82 F C -2.291 173.568 175.800 0.098 0.000 1.059 82 F CA -1.621 56.423 58.000 0.073 0.000 0.953 82 F CB 2.032 41.080 39.000 0.080 0.000 1.227 82 F HN -0.839 7.377 8.300 0.028 0.101 0.478 83 A N -1.530 121.449 122.820 0.265 0.000 2.554 83 A HA 0.036 4.233 4.320 -0.205 0.000 0.203 83 A C -1.744 175.986 177.584 0.244 0.000 1.559 83 A CA 0.275 52.345 52.037 0.056 0.000 1.389 83 A CB 0.893 19.883 19.000 -0.017 0.000 1.071 83 A HN 0.253 8.724 8.150 0.534 0.000 0.521 84 G N -2.323 106.714 108.800 0.395 0.000 2.338 84 G HA2 0.171 4.247 3.960 0.194 0.000 0.295 84 G HA3 0.171 4.221 3.960 0.150 0.000 0.295 84 G C -2.124 172.870 174.900 0.157 0.000 1.461 84 G CA 0.522 45.751 45.100 0.215 0.000 0.817 84 G HN -0.509 8.180 8.290 0.666 0.000 0.556 85 I N -1.018 119.600 120.570 0.081 0.000 3.239 85 I HA 0.249 4.434 4.170 0.025 0.000 0.314 85 I C 0.203 176.334 176.117 0.024 0.000 1.126 85 I CA -1.997 59.322 61.300 0.031 0.000 0.973 85 I CB 2.477 40.477 38.000 -0.001 0.000 1.252 85 I HN 0.056 8.311 8.210 0.074 0.000 0.463 86 K N 1.642 122.048 120.400 0.009 0.000 1.980 86 K HA -0.240 4.088 4.320 0.013 0.000 0.223 86 K C 0.888 177.493 176.600 0.010 0.000 1.052 86 K CA 2.356 58.648 56.287 0.009 0.000 0.974 86 K CB 0.115 32.615 32.500 0.000 0.000 0.734 86 K HN 0.327 8.576 8.250 -0.001 0.000 0.447 87 K N -2.058 118.345 120.400 0.005 0.000 2.004 87 K HA -0.120 4.204 4.320 0.006 0.000 0.217 87 K C 0.672 177.278 176.600 0.009 0.000 1.026 87 K CA 1.758 58.048 56.287 0.005 0.000 0.979 87 K CB 0.643 33.144 32.500 0.001 0.000 0.818 87 K HN -0.253 7.997 8.250 0.000 0.000 0.447 88 K N -7.613 112.790 120.400 0.006 0.000 2.432 88 K HA -0.021 4.309 4.320 0.016 0.000 0.143 88 K C 0.531 177.132 176.600 0.000 0.000 2.184 88 K CA 1.116 57.408 56.287 0.008 0.000 1.300 88 K CB 0.773 33.278 32.500 0.007 0.000 2.435 88 K HN -0.246 8.005 8.250 0.002 0.000 0.512 89 T N 0.066 114.618 114.554 -0.003 0.000 3.098 89 T HA -0.106 4.238 4.350 -0.010 0.000 0.266 89 T C 1.046 175.739 174.700 -0.010 0.000 1.145 89 T CA 2.308 64.404 62.100 -0.007 0.000 1.092 89 T CB -0.584 68.281 68.868 -0.005 0.000 0.908 89 T HN -0.087 8.153 8.240 -0.001 0.000 0.526 90 E N 0.869 121.062 120.200 -0.011 0.000 2.331 90 E HA -0.326 4.015 4.350 -0.016 0.000 0.199 90 E C 1.806 178.389 176.600 -0.028 0.000 1.008 90 E CA 3.178 59.566 56.400 -0.019 0.000 0.843 90 E CB -0.605 29.079 29.700 -0.025 0.000 0.761 90 E HN 0.523 8.798 8.360 -0.007 0.081 0.507 91 R N -2.462 118.020 120.500 -0.029 0.000 2.093 91 R HA -0.159 4.143 4.340 -0.063 0.000 0.224 91 R C 2.061 178.335 176.300 -0.043 0.000 1.101 91 R CA 2.585 58.655 56.100 -0.050 0.000 0.979 91 R CB -0.819 29.447 30.300 -0.057 0.000 0.877 91 R HN -0.576 7.624 8.270 -0.020 0.058 0.441 92 E N -0.232 119.952 120.200 -0.026 0.000 2.153 92 E HA -0.341 4.002 4.350 -0.013 0.000 0.194 92 E C 1.585 178.190 176.600 0.008 0.000 0.988 92 E CA 2.894 59.288 56.400 -0.009 0.000 0.811 92 E CB -0.269 29.429 29.700 -0.005 0.000 0.746 92 E HN -0.328 7.919 8.360 -0.023 0.099 0.466 93 D N -0.728 119.676 120.400 0.007 0.000 2.144 93 D HA -0.233 4.510 4.640 0.025 -0.087 0.199 93 D C 2.362 178.691 176.300 0.048 0.000 0.984 93 D CA 3.340 57.353 54.000 0.022 0.000 0.834 93 D CB -0.256 40.551 40.800 0.011 0.000 0.955 93 D HN -0.648 7.705 8.370 -0.003 0.015 0.465 94 L N -0.380 120.867 121.223 0.041 0.000 2.141 94 L HA -0.261 4.165 4.340 0.144 0.000 0.209 94 L C 0.931 177.864 176.870 0.105 0.000 1.094 94 L CA 2.965 57.861 54.840 0.093 0.000 0.763 94 L CB -0.057 42.039 42.059 0.061 0.000 0.908 94 L HN -0.872 7.258 8.230 0.010 0.106 0.437 95 I N -2.823 117.784 120.570 0.062 0.000 2.530 95 I HA -0.531 3.712 4.170 0.120 0.000 0.257 95 I C 1.327 177.497 176.117 0.088 0.000 1.179 95 I CA 3.234 64.589 61.300 0.092 0.000 1.440 95 I CB -1.077 36.969 38.000 0.077 0.000 1.087 95 I HN -0.501 7.618 8.210 0.031 0.110 0.440 96 A N -0.208 122.654 122.820 0.071 0.000 1.930 96 A HA -0.211 4.121 4.320 0.020 0.000 0.215 96 A C 1.837 179.454 177.584 0.054 0.000 1.176 96 A CA 3.024 55.089 52.037 0.047 0.000 0.632 96 A CB -1.011 18.018 19.000 0.049 0.000 0.819 96 A HN -0.393 7.615 8.150 0.072 0.185 0.445 97 Y N 0.231 120.503 120.300 -0.047 0.000 2.181 97 Y HA -0.348 4.154 4.550 -0.079 0.000 0.288 97 Y C 1.254 177.076 175.900 -0.130 0.000 1.146 97 Y CA 2.685 60.724 58.100 -0.103 0.000 1.164 97 Y CB -0.071 38.291 38.460 -0.163 0.000 0.982 97 Y HN -0.930 7.339 8.280 0.188 0.124 0.515 98 L N -2.783 118.282 121.223 -0.263 0.000 2.116 98 L HA -0.254 3.751 4.340 -0.559 0.000 0.200 98 L C 1.951 178.705 176.870 -0.194 0.000 1.084 98 L CA 1.939 56.608 54.840 -0.286 0.000 0.766 98 L CB -0.141 41.913 42.059 -0.009 0.000 0.930 98 L HN 0.055 8.271 8.230 -0.023 0.000 0.453 99 K N -0.993 119.370 120.400 -0.062 0.000 2.184 99 K HA -0.449 3.233 4.320 -1.064 0.000 0.210 99 K C 2.470 178.834 176.600 -0.393 0.000 1.048 99 K CA 3.094 59.154 56.287 -0.379 0.000 0.931 99 K CB -0.390 32.051 32.500 -0.099 0.000 0.718 99 K HN -0.139 8.094 8.250 0.116 0.086 0.465 100 K N -2.656 117.599 120.400 -0.242 0.000 2.067 100 K HA -0.149 4.057 4.320 -0.190 0.000 0.203 100 K C 1.657 178.123 176.600 -0.222 0.000 1.048 100 K CA 2.465 58.634 56.287 -0.197 0.000 0.954 100 K CB 0.320 32.751 32.500 -0.115 0.000 0.737 100 K HN -0.680 7.430 8.250 -0.189 0.027 0.444 101 A N -1.282 121.365 122.820 -0.289 0.000 1.824 101 A HA -0.306 3.924 4.320 -0.150 0.000 0.215 101 A C 1.898 179.344 177.584 -0.230 0.000 1.209 101 A CA 3.336 55.220 52.037 -0.256 0.000 0.614 101 A CB -1.161 17.564 19.000 -0.457 0.000 0.852 101 A HN -0.294 7.584 8.150 -0.351 0.062 0.447 102 T N -0.067 114.326 114.554 -0.270 0.000 2.620 102 T HA -0.496 3.799 4.350 -0.243 -0.090 0.267 102 T C 1.684 176.219 174.700 -0.275 0.000 1.044 102 T CA 3.275 65.240 62.100 -0.226 0.000 1.161 102 T CB -0.932 67.934 68.868 -0.003 0.000 0.862 102 T HN -0.090 7.900 8.240 -0.277 0.084 0.438 103 N N 1.208 119.662 118.700 -0.410 0.000 2.037 103 N HA -0.280 4.255 4.740 -0.340 0.000 0.196 103 N C 0.286 175.689 175.510 -0.179 0.000 1.034 103 N CA 2.246 55.101 53.050 -0.326 0.000 0.861 103 N CB 0.518 38.810 38.487 -0.325 0.000 1.039 103 N HN -0.511 7.462 8.380 -0.525 0.092 0.427 104 E N 0.000 120.112 120.200 -0.146 0.000 2.725 104 E HA 0.000 4.310 4.350 -0.066 0.000 0.291 104 E CA 0.000 56.355 56.400 -0.076 0.000 0.976 104 E CB 0.000 29.665 29.700 -0.059 0.000 0.812 104 E HN 0.000 8.186 8.360 -0.170 0.071 0.440