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 3oq2_1_A DATA FIRST_RESID 4 DATA SEQUENCE NDAMLVLISY DVSFEDPGGQ RRLRRIAKAC QDYGQRVQYS VFECVVDPAQ DATA SEQUENCE WAKLKHRLLS EMDKEKDCLR FYYLGANWRN KVEHVGAKPA YDPEGPLIL 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.540 175.510 0.050 0.000 1.280 4 N CA 0.000 53.073 53.050 0.038 0.000 0.885 4 N CB 0.000 38.508 38.487 0.034 0.000 1.341 5 D N 0.860 121.292 120.400 0.053 0.000 2.414 5 D HA 0.018 4.703 4.640 0.074 0.000 0.242 5 D C 0.206 176.564 176.300 0.097 0.000 1.129 5 D CA 0.284 54.328 54.000 0.074 0.000 0.885 5 D CB 0.633 41.475 40.800 0.069 0.000 1.198 5 D HN 0.112 8.509 8.370 0.045 0.000 0.437 6 A N 2.832 125.733 122.820 0.135 0.000 2.462 6 A HA -0.066 4.473 4.320 0.096 -0.162 0.243 6 A C 0.786 178.503 177.584 0.223 0.000 1.076 6 A CA 0.626 52.755 52.037 0.153 0.000 0.773 6 A CB 0.500 19.617 19.000 0.194 0.000 1.010 6 A HN 0.118 8.352 8.150 0.140 0.000 0.493 7 M N 1.945 121.592 119.600 0.077 0.000 2.658 7 M HA 0.716 5.196 4.480 -0.000 0.000 0.295 7 M C -2.080 174.053 176.300 -0.278 0.000 1.248 7 M CA -0.945 54.401 55.300 0.077 0.000 0.843 7 M CB 2.497 35.112 32.600 0.025 0.000 1.749 7 M HN -0.048 nan 8.290 nan 0.000 0.464 8 L N 1.146 122.164 121.223 -0.341 0.000 2.295 8 L HA 0.636 4.753 4.340 -0.682 -0.186 0.285 8 L C -1.734 174.922 176.870 -0.357 0.000 1.035 8 L CA -0.927 53.560 54.840 -0.588 0.000 0.806 8 L CB 2.193 43.713 42.059 -0.899 0.000 1.214 8 L HN -0.042 8.159 8.230 -0.048 0.000 0.426 9 V N 5.721 125.369 119.914 -0.443 0.000 2.384 9 V HA 0.524 4.576 4.120 -0.420 -0.184 0.287 9 V C -1.686 174.255 176.094 -0.255 0.000 1.020 9 V CA -1.700 60.316 62.300 -0.473 0.000 0.850 9 V CB 2.010 33.278 31.823 -0.925 0.000 0.987 9 V HN 0.606 8.514 8.190 -0.470 0.000 0.436 10 L N 8.398 129.552 121.223 -0.115 0.000 2.265 10 L HA 0.529 5.013 4.340 -0.006 -0.148 0.288 10 L C -1.983 174.985 176.870 0.164 0.000 1.058 10 L CA -1.458 53.391 54.840 0.014 0.000 0.809 10 L CB 1.274 43.332 42.059 -0.001 0.000 1.179 10 L HN 0.149 8.318 8.230 -0.101 0.000 0.429 11 I N 7.638 128.335 120.570 0.211 0.000 2.355 11 I HA 0.407 4.970 4.170 0.369 -0.171 0.288 11 I C -1.503 174.794 176.117 0.300 0.000 0.999 11 I CA -1.156 60.345 61.300 0.335 0.000 1.163 11 I CB 1.940 40.185 38.000 0.409 0.000 1.316 11 I HN 0.896 9.216 8.210 0.185 0.000 0.454 12 S N 7.579 123.435 115.700 0.259 0.000 2.420 12 S HA 0.323 4.894 4.470 0.169 0.000 0.313 12 S C -1.599 173.149 174.600 0.247 0.000 1.079 12 S CA -1.785 56.540 58.200 0.209 0.000 1.104 12 S CB 1.258 64.582 63.200 0.207 0.000 0.969 12 S HN 0.357 8.819 8.310 0.255 0.000 0.471 13 Y N 10.622 130.995 120.300 0.121 0.000 2.491 13 Y HA 0.540 5.413 4.550 0.061 -0.285 0.334 13 Y C -1.405 174.546 175.900 0.085 0.000 0.969 13 Y CA -2.913 55.253 58.100 0.110 0.000 1.241 13 Y CB 1.221 39.806 38.460 0.208 0.000 1.105 13 Y HN 0.203 8.695 8.280 0.353 0.000 0.503 14 D N 8.805 129.189 120.400 -0.026 0.000 2.422 14 D HA 0.088 4.686 4.640 -0.071 0.000 0.227 14 D C -2.203 173.927 176.300 -0.284 0.000 1.190 14 D CA -0.192 53.745 54.000 -0.105 0.000 0.905 14 D CB 0.026 40.814 40.800 -0.021 0.000 1.034 14 D HN 0.155 8.573 8.370 0.081 0.000 0.507 15 V N 2.714 122.405 119.914 -0.371 0.000 2.841 15 V HA 0.280 4.211 4.120 -0.315 0.000 0.310 15 V C -1.590 174.432 176.094 -0.120 0.000 1.090 15 V CA -2.530 59.539 62.300 -0.385 0.000 0.930 15 V CB 2.687 34.029 31.823 -0.803 0.000 1.014 15 V HN -0.630 7.402 8.190 -0.264 0.000 0.425 16 S N 6.850 122.484 115.700 -0.110 0.000 2.700 16 S HA 0.167 4.516 4.470 -0.202 0.000 0.321 16 S C 2.054 176.589 174.600 -0.109 0.000 1.161 16 S CA -0.423 57.690 58.200 -0.145 0.000 1.078 16 S CB -0.921 62.200 63.200 -0.132 0.000 1.302 16 S HN 0.402 8.645 8.310 -0.112 0.000 0.540 17 F N 5.844 125.801 119.950 0.013 0.000 2.367 17 F HA 0.152 4.679 4.527 -0.000 0.000 0.298 17 F C 0.124 175.982 175.800 0.096 0.000 1.094 17 F CA -0.094 57.951 58.000 0.075 0.000 1.409 17 F CB -0.297 38.818 39.000 0.192 0.000 1.064 17 F HN -0.062 nan 8.300 nan 0.000 0.528 18 E N -2.045 117.910 120.200 -0.408 0.000 2.482 18 E HA -0.139 4.231 4.350 0.032 0.000 0.196 18 E C -0.379 176.177 176.600 -0.073 0.000 1.047 18 E CA -0.315 55.979 56.400 -0.177 0.000 0.869 18 E CB -0.359 29.141 29.700 -0.334 0.000 0.836 18 E HN -0.047 7.783 8.360 -0.883 0.000 0.520 19 D N 0.187 120.545 120.400 -0.070 0.000 2.283 19 D HA 0.405 5.028 4.640 -0.027 0.000 0.248 19 D C -1.706 174.607 176.300 0.023 0.000 1.072 19 D CA -2.223 51.761 54.000 -0.027 0.000 0.929 19 D CB 0.330 41.105 40.800 -0.040 0.000 1.182 19 D HN -0.868 7.394 8.370 -0.101 0.048 0.433 20 P HA -0.233 4.217 4.420 0.050 0.000 0.212 20 P C 1.767 179.097 177.300 0.050 0.000 1.178 20 P CA 2.568 65.692 63.100 0.040 0.000 0.915 20 P CB 0.199 31.915 31.700 0.027 0.000 0.788 21 G N -1.072 107.751 108.800 0.039 0.000 2.446 21 G HA2 -0.247 3.741 3.960 0.047 0.000 0.217 21 G HA3 -0.247 3.736 3.960 0.037 0.000 0.217 21 G C 2.119 177.057 174.900 0.064 0.000 1.168 21 G CA 1.449 46.577 45.100 0.045 0.000 0.771 21 G HN 0.265 8.572 8.290 0.028 0.000 0.551 22 G N 2.835 111.669 108.800 0.056 0.000 2.440 22 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.218 22 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.218 22 G C 1.433 176.410 174.900 0.128 0.000 1.154 22 G CA 0.130 45.272 45.100 0.070 0.000 0.767 22 G HN 0.253 nan 8.290 nan 0.000 0.552 23 Q N 2.648 122.534 119.800 0.143 0.000 2.084 23 Q HA -0.407 4.077 4.340 0.240 0.000 0.202 23 Q C 2.033 178.115 176.000 0.136 0.000 0.978 23 Q CA 2.691 58.604 55.803 0.183 0.000 0.844 23 Q CB 0.210 29.055 28.738 0.180 0.000 0.898 23 Q HN -0.028 8.313 8.270 0.119 0.000 0.426 24 R N -1.357 119.206 120.500 0.105 0.000 2.066 24 R HA -0.247 4.139 4.340 0.077 0.000 0.232 24 R C 2.464 178.816 176.300 0.087 0.000 1.131 24 R CA 2.797 58.946 56.100 0.082 0.000 0.955 24 R CB -1.040 29.298 30.300 0.063 0.000 0.851 24 R HN -0.592 7.736 8.270 0.097 0.000 0.432 25 R N -1.530 119.039 120.500 0.115 0.000 2.081 25 R HA -0.301 4.093 4.340 0.090 0.000 0.235 25 R C 2.399 178.821 176.300 0.203 0.000 1.131 25 R CA 3.297 59.485 56.100 0.147 0.000 0.960 25 R CB -0.176 30.250 30.300 0.211 0.000 0.856 25 R HN -0.207 8.133 8.270 0.117 0.000 0.436 26 L N -0.334 121.044 121.223 0.259 0.000 2.046 26 L HA -0.295 4.332 4.340 0.478 0.000 0.208 26 L C 1.058 177.979 176.870 0.085 0.000 1.077 26 L CA 2.964 57.962 54.840 0.263 0.000 0.747 26 L CB -0.411 41.724 42.059 0.126 0.000 0.896 26 L HN 0.070 8.432 8.230 0.221 0.000 0.432 27 R N -1.411 119.124 120.500 0.058 0.000 2.091 27 R HA -0.402 3.947 4.340 0.014 0.000 0.238 27 R C 1.838 178.131 176.300 -0.011 0.000 1.136 27 R CA 3.301 59.416 56.100 0.026 0.000 0.959 27 R CB -0.218 30.112 30.300 0.050 0.000 0.856 27 R HN -0.418 7.900 8.270 0.081 0.000 0.437 28 R N -3.337 117.157 120.500 -0.011 0.000 2.075 28 R HA -0.219 4.097 4.340 -0.041 0.000 0.232 28 R C 2.347 178.576 176.300 -0.119 0.000 1.126 28 R CA 2.965 59.037 56.100 -0.048 0.000 0.963 28 R CB 0.189 30.470 30.300 -0.033 0.000 0.858 28 R HN -0.649 7.630 8.270 0.014 0.000 0.435 29 I N -0.551 119.918 120.570 -0.169 0.000 2.252 29 I HA -0.439 3.539 4.170 -0.319 0.000 0.245 29 I C 1.499 177.318 176.117 -0.497 0.000 1.102 29 I CA 3.627 64.722 61.300 -0.342 0.000 1.385 29 I CB -0.131 37.572 38.000 -0.496 0.000 1.064 29 I HN -0.173 7.969 8.210 -0.114 0.000 0.414 30 A N 0.999 123.584 122.820 -0.393 0.000 1.902 30 A HA -0.485 3.329 4.320 -0.844 0.000 0.217 30 A C 2.094 179.542 177.584 -0.225 0.000 1.181 30 A CA 3.189 54.997 52.037 -0.382 0.000 0.623 30 A CB -1.087 17.904 19.000 -0.016 0.000 0.818 30 A HN 0.186 8.206 8.150 -0.216 0.000 0.443 31 K N -0.158 120.161 120.400 -0.134 0.000 2.057 31 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 31 K C 2.345 178.896 176.600 -0.080 0.000 1.049 31 K CA 1.084 57.325 56.287 -0.077 0.000 0.931 31 K CB -0.094 32.378 32.500 -0.046 0.000 0.714 31 K HN 0.044 nan 8.250 nan 0.000 0.440 32 A N -0.064 122.691 122.820 -0.109 0.000 1.933 32 A HA -0.169 4.148 4.320 -0.006 0.000 0.218 32 A C 1.405 179.009 177.584 0.034 0.000 1.175 32 A CA 2.347 54.355 52.037 -0.049 0.000 0.628 32 A CB -0.110 18.834 19.000 -0.094 0.000 0.814 32 A HN -0.214 7.849 8.150 -0.145 0.000 0.444 33 C N -3.093 116.144 119.300 -0.105 0.000 2.495 33 C HA -0.042 4.522 4.460 0.174 0.000 0.275 33 C C 1.481 176.540 174.990 0.115 0.000 1.392 33 C CA 2.134 61.152 59.018 0.001 0.000 1.766 33 C CB 0.484 28.028 27.740 -0.328 0.000 1.933 33 C HN -0.460 7.616 8.230 -0.256 0.000 0.519 34 Q N 2.245 122.049 119.800 0.007 0.000 2.096 34 Q HA -0.399 3.964 4.340 0.039 0.000 0.208 34 Q C 1.474 177.472 176.000 -0.003 0.000 0.993 34 Q CA 3.690 59.499 55.803 0.011 0.000 0.862 34 Q CB -0.290 28.439 28.738 -0.016 0.000 0.915 34 Q HN -0.505 7.701 8.270 -0.037 0.042 0.416 35 D N -3.324 117.015 120.400 -0.102 0.000 2.340 35 D HA 0.045 4.623 4.640 -0.103 0.000 0.220 35 D C 0.851 177.002 176.300 -0.249 0.000 1.039 35 D CA 1.184 55.071 54.000 -0.188 0.000 0.866 35 D CB -0.619 40.026 40.800 -0.259 0.000 0.913 35 D HN 0.289 8.577 8.370 -0.135 0.000 0.523 36 Y N -1.416 118.874 120.300 -0.016 0.000 2.462 36 Y HA -0.027 4.510 4.550 -0.021 0.000 0.261 36 Y C -0.300 175.575 175.900 -0.041 0.000 1.146 36 Y CA 0.862 58.947 58.100 -0.025 0.000 1.283 36 Y CB 1.215 39.661 38.460 -0.024 0.000 1.090 36 Y HN -0.412 7.865 8.280 0.089 0.056 0.526 37 G N -3.212 105.652 108.800 0.106 0.000 2.623 37 G HA2 0.161 4.142 3.960 0.035 0.000 0.085 37 G HA3 0.161 4.356 3.960 0.038 -0.213 0.085 37 G C -2.612 172.325 174.900 0.061 0.000 1.116 37 G CA 0.617 45.750 45.100 0.055 0.000 1.200 37 G HN -0.805 7.541 8.290 0.094 0.000 0.556 38 Q N -1.893 117.946 119.800 0.065 0.000 2.462 38 Q HA 0.333 4.715 4.340 0.070 0.000 0.285 38 Q C -2.627 173.408 176.000 0.058 0.000 1.035 38 Q CA -1.195 54.647 55.803 0.065 0.000 0.799 38 Q CB 3.367 32.140 28.738 0.058 0.000 1.452 38 Q HN -0.355 7.950 8.270 0.058 0.000 0.404 39 R N 2.642 123.145 120.500 0.006 0.000 2.215 39 R HA 0.164 4.509 4.340 -0.174 -0.109 0.337 39 R C -0.619 175.627 176.300 -0.090 0.000 1.010 39 R CA -0.254 55.755 56.100 -0.153 0.000 0.871 39 R CB 0.271 30.317 30.300 -0.424 0.000 1.134 39 R HN 0.526 8.809 8.270 0.021 0.000 0.477 40 V N 5.719 125.566 119.914 -0.112 0.000 2.649 40 V HA -0.153 3.990 4.120 0.038 0.000 0.248 40 V C -0.481 175.599 176.094 -0.024 0.000 1.054 40 V CA 1.866 64.150 62.300 -0.027 0.000 1.073 40 V CB 0.602 32.401 31.823 -0.039 0.000 0.699 40 V HN 0.172 8.256 8.190 -0.177 0.000 0.463 41 Q N -4.757 114.967 119.800 -0.126 0.000 2.687 41 Q HA 0.198 4.563 4.340 0.042 0.000 0.305 41 Q C 0.826 176.745 176.000 -0.136 0.000 1.006 41 Q CA -1.623 54.145 55.803 -0.058 0.000 0.763 41 Q CB 2.823 31.527 28.738 -0.057 0.000 1.506 41 Q HN -0.834 7.283 8.270 -0.254 0.000 0.459 42 Y N 2.621 122.815 120.300 -0.176 0.000 2.181 42 Y HA -0.264 4.188 4.550 -0.164 0.000 0.284 42 Y C 0.012 175.707 175.900 -0.342 0.000 1.179 42 Y CA 2.799 60.758 58.100 -0.235 0.000 1.179 42 Y CB 0.589 38.855 38.460 -0.323 0.000 0.973 42 Y HN 0.410 8.772 8.280 0.138 0.000 0.519 43 S N -5.354 110.147 115.700 -0.331 0.000 2.835 43 S HA 0.093 4.308 4.470 -0.425 0.000 0.248 43 S C -2.052 172.316 174.600 -0.387 0.000 1.070 43 S CA -0.929 57.073 58.200 -0.331 0.000 1.090 43 S CB -0.793 62.377 63.200 -0.050 0.000 0.978 43 S HN 0.018 8.208 8.310 -0.189 0.006 0.510 44 V N 2.172 121.664 119.914 -0.703 0.000 2.531 44 V HA 0.722 4.896 4.120 -0.238 -0.197 0.301 44 V C -2.080 173.586 176.094 -0.714 0.000 1.034 44 V CA -0.946 61.075 62.300 -0.464 0.000 0.865 44 V CB 3.097 34.797 31.823 -0.204 0.000 0.995 44 V HN -0.734 6.886 8.190 -0.768 0.109 0.424 45 F N 5.951 125.903 119.950 0.003 0.000 2.540 45 F HA 0.500 5.130 4.527 -0.037 -0.125 0.317 45 F C -1.049 174.735 175.800 -0.027 0.000 1.104 45 F CA -1.972 56.017 58.000 -0.019 0.000 0.913 45 F CB 3.944 42.938 39.000 -0.010 0.000 1.170 45 F HN 0.701 9.063 8.300 0.103 0.000 0.450 46 E N 1.747 122.010 120.200 0.106 0.000 2.156 46 E HA 0.544 5.012 4.350 -0.035 -0.139 0.279 46 E C -0.916 175.676 176.600 -0.014 0.000 0.965 46 E CA -0.927 55.470 56.400 -0.004 0.000 0.789 46 E CB 2.541 32.208 29.700 -0.055 0.000 1.098 46 E HN 0.520 8.938 8.360 0.097 0.000 0.397 47 C N 4.085 123.319 119.300 -0.109 0.000 2.397 47 C HA 0.159 4.760 4.460 0.004 -0.139 0.325 47 C C -1.478 173.357 174.990 -0.258 0.000 1.201 47 C CA -1.183 57.771 59.018 -0.106 0.000 1.377 47 C CB 2.728 30.393 27.740 -0.125 0.000 2.038 47 C HN 0.594 8.723 8.230 -0.170 0.000 0.457 48 V N 7.648 127.440 119.914 -0.204 0.000 2.383 48 V HA 0.695 4.742 4.120 -0.484 -0.217 0.275 48 V C -1.205 174.839 176.094 -0.083 0.000 1.036 48 V CA -0.516 61.599 62.300 -0.308 0.000 0.889 48 V CB 0.661 32.280 31.823 -0.341 0.000 0.985 48 V HN 0.310 8.451 8.190 -0.083 0.000 0.459 49 V N 0.466 120.311 119.914 -0.116 0.000 2.851 49 V HA 0.736 5.075 4.120 0.081 -0.171 0.307 49 V C -0.828 175.280 176.094 0.024 0.000 1.129 49 V CA -3.306 58.988 62.300 -0.009 0.000 0.932 49 V CB 3.449 35.242 31.823 -0.050 0.000 1.024 49 V HN 0.413 8.491 8.190 -0.187 0.000 0.426 50 D N 3.212 123.661 120.400 0.081 0.000 2.433 50 D HA 0.461 5.142 4.640 0.068 0.000 0.255 50 D C -0.546 175.815 176.300 0.102 0.000 1.226 50 D CA -2.566 51.482 54.000 0.080 0.000 1.015 50 D CB -0.817 40.031 40.800 0.079 0.000 1.091 50 D HN 0.274 9.045 8.370 0.104 -0.339 0.527 51 P HA -0.180 4.327 4.420 0.145 0.000 0.217 51 P C 0.580 177.936 177.300 0.094 0.000 1.150 51 P CA 2.782 65.944 63.100 0.104 0.000 0.832 51 P CB 0.067 31.804 31.700 0.062 0.000 0.787 52 A N -2.585 120.273 122.820 0.063 0.000 1.898 52 A HA -0.236 4.093 4.320 0.014 0.000 0.216 52 A C 2.415 180.025 177.584 0.042 0.000 1.181 52 A CA 2.927 54.985 52.037 0.036 0.000 0.620 52 A CB -0.800 18.218 19.000 0.030 0.000 0.819 52 A HN -0.506 7.781 8.150 0.062 -0.100 0.442 53 Q N -1.217 118.634 119.800 0.086 0.000 2.084 53 Q HA -0.354 4.052 4.340 0.111 0.000 0.202 53 Q C 2.120 178.150 176.000 0.051 0.000 0.978 53 Q CA 3.239 59.106 55.803 0.106 0.000 0.844 53 Q CB 0.114 28.963 28.738 0.186 0.000 0.898 53 Q HN -0.231 8.435 8.270 0.097 -0.338 0.426 54 W N -0.034 121.184 121.300 -0.137 0.000 2.381 54 W HA -0.408 4.086 4.660 -0.276 0.000 0.301 54 W C 1.110 177.536 176.519 -0.155 0.000 1.205 54 W CA 2.107 59.338 57.345 -0.190 0.000 1.285 54 W CB 0.518 29.892 29.460 -0.143 0.000 1.133 54 W HN 0.016 8.341 8.180 0.241 0.000 0.521 55 A N -1.108 121.578 122.820 -0.224 0.000 1.908 55 A HA -0.465 3.573 4.320 -0.471 0.000 0.218 55 A C 2.269 179.668 177.584 -0.308 0.000 1.181 55 A CA 3.387 55.230 52.037 -0.324 0.000 0.627 55 A CB -0.967 17.941 19.000 -0.152 0.000 0.818 55 A HN -0.215 7.907 8.150 -0.046 0.000 0.445 56 K N -2.202 118.081 120.400 -0.195 0.000 2.025 56 K HA -0.281 3.956 4.320 -0.139 0.000 0.207 56 K C 2.292 178.789 176.600 -0.172 0.000 1.049 56 K CA 2.563 58.766 56.287 -0.139 0.000 0.933 56 K CB -0.224 32.242 32.500 -0.055 0.000 0.714 56 K HN -0.747 7.420 8.250 -0.139 0.000 0.438 57 L N 0.102 121.173 121.223 -0.253 0.000 2.027 57 L HA -0.307 3.928 4.340 -0.176 0.000 0.206 57 L C 1.201 177.796 176.870 -0.459 0.000 1.074 57 L CA 2.902 57.562 54.840 -0.301 0.000 0.745 57 L CB -0.288 41.543 42.059 -0.379 0.000 0.898 57 L HN 0.088 8.170 8.230 -0.248 0.000 0.433 58 K N -2.065 117.796 120.400 -0.897 0.000 2.063 58 K HA -0.471 3.241 4.320 -1.012 0.000 0.208 58 K C 1.487 177.816 176.600 -0.453 0.000 1.048 58 K CA 3.549 59.216 56.287 -1.033 0.000 0.928 58 K CB -0.203 31.311 32.500 -1.643 0.000 0.713 58 K HN -0.151 7.444 8.250 -1.093 0.000 0.442 59 H N -1.755 117.068 119.070 -0.411 0.000 2.353 59 H HA -0.197 4.233 4.556 -0.210 0.000 0.300 59 H C 2.208 177.429 175.328 -0.177 0.000 1.090 59 H CA 3.479 59.383 56.048 -0.240 0.000 1.327 59 H CB 0.672 30.316 29.762 -0.197 0.000 1.383 59 H HN -0.778 7.344 8.280 -0.264 0.000 0.508 60 R N -1.968 118.479 120.500 -0.089 0.000 2.073 60 R HA -0.370 3.929 4.340 -0.068 0.000 0.234 60 R C 2.636 178.836 176.300 -0.166 0.000 1.134 60 R CA 3.744 59.784 56.100 -0.100 0.000 0.952 60 R CB -0.051 30.211 30.300 -0.064 0.000 0.850 60 R HN -0.673 7.556 8.270 -0.069 0.000 0.433 61 L N -0.034 121.079 121.223 -0.183 0.000 2.017 61 L HA -0.435 3.781 4.340 -0.207 0.000 0.208 61 L C 2.642 179.420 176.870 -0.154 0.000 1.073 61 L CA 2.677 57.413 54.840 -0.174 0.000 0.745 61 L CB -0.988 41.010 42.059 -0.103 0.000 0.894 61 L HN -0.234 7.875 8.230 -0.201 0.000 0.432 62 L N -0.800 120.338 121.223 -0.143 0.000 2.131 62 L HA -0.181 4.158 4.340 -0.000 0.000 0.210 62 L C 2.107 178.877 176.870 -0.167 0.000 1.092 62 L CA 2.162 56.926 54.840 -0.126 0.000 0.759 62 L CB -0.870 41.111 42.059 -0.130 0.000 0.903 62 L HN -0.012 nan 8.230 nan 0.000 0.435 63 S N -1.756 113.803 115.700 -0.235 0.000 2.406 63 S HA -0.210 4.147 4.470 -0.189 0.000 0.228 63 S C 1.205 175.735 174.600 -0.116 0.000 1.020 63 S CA 2.411 60.492 58.200 -0.197 0.000 0.965 63 S CB 0.057 63.121 63.200 -0.227 0.000 0.798 63 S HN -0.449 7.587 8.310 -0.279 0.107 0.488 64 E N -1.567 118.562 120.200 -0.119 0.000 2.170 64 E HA 0.059 4.372 4.350 -0.063 0.000 0.191 64 E C 0.329 176.898 176.600 -0.051 0.000 0.981 64 E CA 0.470 56.817 56.400 -0.088 0.000 0.830 64 E CB 0.918 30.546 29.700 -0.121 0.000 0.775 64 E HN -0.585 7.590 8.360 -0.145 0.098 0.470 65 M N -3.140 116.419 119.600 -0.068 0.000 2.207 65 M HA -0.068 4.482 4.480 0.116 0.000 0.311 65 M C -0.709 175.622 176.300 0.052 0.000 1.127 65 M CA 0.714 56.034 55.300 0.033 0.000 1.181 65 M CB 1.339 33.956 32.600 0.030 0.000 1.409 65 M HN -0.804 7.422 8.290 -0.107 0.000 0.461 66 D N 1.165 121.624 120.400 0.098 0.000 2.373 66 D HA 0.207 4.867 4.640 0.033 0.000 0.227 66 D C 0.009 176.340 176.300 0.050 0.000 1.091 66 D CA -1.169 52.865 54.000 0.055 0.000 0.840 66 D CB 1.923 42.755 40.800 0.052 0.000 1.060 66 D HN -0.060 8.719 8.370 0.154 -0.316 0.502 67 K N 4.720 125.136 120.400 0.026 0.000 2.283 67 K HA -0.162 4.174 4.320 0.026 0.000 0.202 67 K C 1.077 177.686 176.600 0.014 0.000 1.048 67 K CA 2.260 58.558 56.287 0.018 0.000 0.948 67 K CB -0.053 32.449 32.500 0.003 0.000 0.742 67 K HN 0.454 8.713 8.250 0.015 0.000 0.458 68 E N -1.979 118.228 120.200 0.012 0.000 2.122 68 E HA -0.048 4.305 4.350 0.005 0.000 0.190 68 E C 1.343 177.947 176.600 0.006 0.000 0.977 68 E CA 1.980 58.384 56.400 0.007 0.000 0.820 68 E CB -0.129 29.574 29.700 0.004 0.000 0.770 68 E HN -0.227 8.310 8.360 0.013 -0.169 0.462 69 K N -2.477 117.930 120.400 0.011 0.000 2.308 69 K HA 0.058 4.375 4.320 -0.004 0.000 0.197 69 K C 0.458 177.057 176.600 -0.001 0.000 1.049 69 K CA 0.980 57.268 56.287 0.003 0.000 0.991 69 K CB 1.368 33.870 32.500 0.004 0.000 0.836 69 K HN -0.541 7.948 8.250 0.019 -0.228 0.500 70 D N -1.476 118.939 120.400 0.024 0.000 2.414 70 D HA 0.451 5.190 4.640 -0.030 -0.117 0.241 70 D C -0.079 176.252 176.300 0.051 0.000 1.008 70 D CA -0.898 53.119 54.000 0.029 0.000 1.001 70 D CB 1.859 42.746 40.800 0.146 0.000 1.277 70 D HN -0.296 8.098 8.370 0.040 0.000 0.538 71 C N -0.993 118.342 119.300 0.059 0.000 2.880 71 C HA 0.617 5.077 4.460 -0.000 0.000 0.320 71 C C -1.892 173.155 174.990 0.095 0.000 1.176 71 C CA -0.816 58.233 59.018 0.051 0.000 1.390 71 C CB 2.869 30.608 27.740 -0.000 0.000 1.846 71 C HN 0.221 nan 8.230 nan 0.000 0.478 72 L N 2.647 123.856 121.223 -0.023 0.000 2.322 72 L HA 0.745 5.263 4.340 -0.003 -0.180 0.281 72 L C -0.225 176.380 176.870 -0.440 0.000 1.014 72 L CA -0.878 53.856 54.840 -0.178 0.000 0.815 72 L CB 2.400 44.255 42.059 -0.339 0.000 1.247 72 L HN 0.439 8.624 8.230 -0.075 0.000 0.421 73 R N 2.094 122.362 120.500 -0.387 0.000 2.534 73 R HA 0.357 4.358 4.340 -0.565 0.000 0.301 73 R C -1.730 174.293 176.300 -0.462 0.000 0.961 73 R CA -1.531 54.298 56.100 -0.452 0.000 0.871 73 R CB 2.892 33.076 30.300 -0.193 0.000 1.170 73 R HN 0.301 8.451 8.270 -0.199 0.000 0.446 74 F N 1.648 121.428 119.950 -0.283 0.000 2.458 74 F HA 0.543 5.072 4.527 -0.245 -0.149 0.336 74 F C 0.015 175.361 175.800 -0.757 0.000 1.114 74 F CA -2.412 55.343 58.000 -0.409 0.000 0.987 74 F CB 1.836 40.606 39.000 -0.384 0.000 1.130 74 F HN 0.237 8.237 8.300 -0.500 0.000 0.458 75 Y N 2.571 122.702 120.300 -0.281 0.000 2.328 75 Y HA 0.190 4.648 4.550 -0.153 0.000 0.333 75 Y C -1.381 174.304 175.900 -0.358 0.000 0.958 75 Y CA -1.502 56.459 58.100 -0.232 0.000 1.167 75 Y CB 2.001 40.406 38.460 -0.093 0.000 1.151 75 Y HN 0.518 8.805 8.280 0.012 0.000 0.470 76 Y N 3.361 123.704 120.300 0.072 0.000 2.594 76 Y HA 0.143 nan 4.550 nan 0.000 0.342 76 Y C -0.054 175.861 175.900 0.025 0.000 1.010 76 Y CA -0.501 57.582 58.100 -0.029 0.000 1.270 76 Y CB -0.929 37.498 38.460 -0.055 0.000 1.125 76 Y HN 0.486 8.830 8.280 0.107 0.000 0.513 77 L N 1.856 123.154 121.223 0.124 0.000 2.554 77 L HA 0.035 4.468 4.340 0.156 0.000 0.226 77 L C 0.454 177.442 176.870 0.195 0.000 1.137 77 L CA 0.076 55.011 54.840 0.157 0.000 0.863 77 L CB -0.546 41.611 42.059 0.164 0.000 0.985 77 L HN -0.227 8.034 8.230 0.052 0.000 0.451 78 G N -2.440 106.463 108.800 0.172 0.000 2.741 78 G HA2 -0.378 3.656 3.960 0.123 0.000 0.222 78 G HA3 -0.378 3.669 3.960 0.144 0.000 0.222 78 G C -0.504 174.565 174.900 0.281 0.000 1.364 78 G CA -0.270 44.931 45.100 0.168 0.000 0.866 78 G HN -0.855 7.477 8.290 0.144 0.044 0.555 79 A N -0.280 122.664 122.820 0.207 0.000 2.066 79 A HA -0.027 4.704 4.320 0.387 -0.179 0.218 79 A C 0.434 178.067 177.584 0.083 0.000 1.157 79 A CA 1.783 53.959 52.037 0.232 0.000 0.670 79 A CB 0.280 19.347 19.000 0.112 0.000 0.804 79 A HN 0.225 8.457 8.150 0.137 0.000 0.453 80 N N -2.440 116.282 118.700 0.037 0.000 2.453 80 N HA 0.201 4.772 4.740 -0.283 0.000 0.270 80 N C 0.672 176.130 175.510 -0.086 0.000 1.195 80 N CA -0.641 52.336 53.050 -0.122 0.000 0.902 80 N CB -0.850 37.594 38.487 -0.073 0.000 1.186 80 N HN 0.007 8.409 8.380 0.086 0.029 0.510 81 W N -0.216 121.088 121.300 0.007 0.000 2.331 81 W HA -0.285 4.381 4.660 0.010 0.000 0.291 81 W C 0.919 177.443 176.519 0.009 0.000 1.214 81 W CA 2.900 60.250 57.345 0.008 0.000 1.228 81 W CB -1.305 28.157 29.460 0.003 0.000 1.135 81 W HN -0.742 7.567 8.180 0.328 0.068 0.537 82 R N -1.437 118.643 120.500 -0.699 0.000 2.152 82 R HA -0.383 3.828 4.340 -0.215 0.000 0.232 82 R C 1.942 178.154 176.300 -0.146 0.000 1.117 82 R CA 2.954 58.811 56.100 -0.405 0.000 0.981 82 R CB -0.584 29.397 30.300 -0.532 0.000 0.870 82 R HN 0.025 7.570 8.270 -1.173 0.021 0.451 83 N N -3.193 115.427 118.700 -0.132 0.000 2.383 83 N HA -0.007 4.700 4.740 -0.056 0.000 0.192 83 N C 0.015 175.521 175.510 -0.006 0.000 1.141 83 N CA 1.004 54.017 53.050 -0.060 0.000 0.851 83 N CB 0.154 38.601 38.487 -0.066 0.000 0.976 83 N HN -0.312 7.941 8.380 -0.172 0.023 0.465 84 K N -2.556 117.862 120.400 0.030 0.000 2.533 84 K HA 0.176 4.522 4.320 0.043 0.000 0.202 84 K C -1.459 175.189 176.600 0.081 0.000 1.096 84 K CA 0.121 56.444 56.287 0.060 0.000 1.056 84 K CB 1.293 33.842 32.500 0.083 0.000 0.890 84 K HN -0.182 7.906 8.250 0.037 0.183 0.552 85 V N 0.429 120.397 119.914 0.090 0.000 2.709 85 V HA 0.184 4.353 4.120 0.081 0.000 0.308 85 V C -1.948 174.196 176.094 0.082 0.000 1.062 85 V CA -0.987 61.373 62.300 0.101 0.000 0.901 85 V CB 2.004 33.927 31.823 0.167 0.000 1.003 85 V HN -0.610 7.627 8.190 0.077 0.000 0.425 86 E N 4.554 124.797 120.200 0.072 0.000 2.275 86 E HA 0.239 4.639 4.350 0.084 0.000 0.270 86 E C -1.742 174.914 176.600 0.093 0.000 0.882 86 E CA -1.076 55.368 56.400 0.073 0.000 0.758 86 E CB 2.261 31.984 29.700 0.038 0.000 1.195 86 E HN 0.014 8.411 8.360 0.061 0.000 0.419 87 H N 5.886 124.966 119.070 0.018 0.000 2.489 87 H HA 0.349 4.911 4.556 0.011 0.000 0.343 87 H C -0.992 174.342 175.328 0.009 0.000 1.086 87 H CA -0.373 55.684 56.048 0.014 0.000 1.198 87 H CB 1.035 30.809 29.762 0.022 0.000 1.490 87 H HN 0.273 8.671 8.280 0.197 0.000 0.504 88 V N 6.675 126.386 119.914 -0.338 0.000 2.588 88 V HA 0.149 4.263 4.120 -0.010 0.000 0.304 88 V C -0.745 175.194 176.094 -0.259 0.000 1.042 88 V CA -0.177 62.027 62.300 -0.161 0.000 0.877 88 V CB 1.763 33.529 31.823 -0.095 0.000 0.996 88 V HN 0.253 8.123 8.190 -0.534 0.000 0.425 89 G N 5.035 113.811 108.800 -0.040 0.000 2.451 89 G HA2 -0.166 3.802 3.960 0.015 0.000 0.208 89 G HA3 -0.166 3.759 3.960 -0.058 0.000 0.208 89 G C -0.918 174.062 174.900 0.133 0.000 1.248 89 G CA -0.910 44.189 45.100 -0.001 0.000 0.989 89 G HN 0.057 8.375 8.290 0.046 0.000 0.559 90 A N -0.158 122.719 122.820 0.095 0.000 2.448 90 A HA -0.031 4.348 4.320 0.098 0.000 0.239 90 A C 0.845 178.561 177.584 0.221 0.000 1.080 90 A CA 0.363 52.471 52.037 0.118 0.000 0.779 90 A CB 0.359 19.392 19.000 0.055 0.000 1.026 90 A HN 0.257 8.432 8.150 0.041 0.000 0.499 91 K N 1.594 122.066 120.400 0.120 0.000 2.355 91 K HA 0.094 4.414 4.320 -0.000 0.000 0.270 91 K C -2.231 174.426 176.600 0.095 0.000 1.003 91 K CA -1.024 55.303 56.287 0.068 0.000 0.957 91 K CB -0.831 31.674 32.500 0.007 0.000 0.939 91 K HN 0.065 nan 8.250 nan 0.000 0.482 92 P HA -0.064 4.436 4.420 0.133 0.000 0.266 92 P C -0.193 177.147 177.300 0.067 0.000 1.195 92 P CA 0.128 63.297 63.100 0.116 0.000 0.768 92 P CB 0.586 32.361 31.700 0.125 0.000 0.838 93 A N 4.064 126.906 122.820 0.035 0.000 1.917 93 A HA -0.298 3.967 4.320 -0.093 0.000 0.219 93 A C 1.194 178.676 177.584 -0.169 0.000 1.182 93 A CA 1.934 53.909 52.037 -0.104 0.000 0.633 93 A CB -0.491 18.385 19.000 -0.207 0.000 0.819 93 A HN 0.352 8.537 8.150 0.058 0.000 0.448 94 Y N -0.536 119.776 120.300 0.021 0.000 2.309 94 Y HA -0.049 4.518 4.550 0.029 0.000 0.327 94 Y C 0.178 176.091 175.900 0.022 0.000 1.172 94 Y CA -0.816 57.301 58.100 0.028 0.000 1.280 94 Y CB 0.185 38.668 38.460 0.039 0.000 1.234 94 Y HN -0.690 nan 8.280 nan 0.000 0.512 95 D N 5.135 125.627 120.400 0.154 0.000 2.740 95 D HA -0.100 4.540 4.640 -0.000 0.000 0.231 95 D C -1.785 174.546 176.300 0.052 0.000 1.194 95 D CA -0.301 53.753 54.000 0.091 0.000 0.673 95 D CB 0.425 41.284 40.800 0.098 0.000 0.995 95 D HN 0.262 nan 8.370 nan 0.000 0.411 96 P HA -0.122 nan 4.420 nan 0.000 0.230 96 P C 0.665 177.965 177.300 0.001 0.000 1.158 96 P CA 0.860 63.965 63.100 0.008 0.000 0.769 96 P CB 0.195 31.893 31.700 -0.003 0.000 0.807 97 E N 0.545 120.750 120.200 0.008 0.000 2.299 97 E HA 0.055 4.405 4.350 -0.000 0.000 0.193 97 E C 1.236 177.839 176.600 0.005 0.000 0.998 97 E CA -0.220 56.183 56.400 0.005 0.000 0.851 97 E CB -0.782 nan 29.700 nan 0.000 0.795 97 E HN 0.037 nan 8.360 nan 0.000 0.492 98 G N 1.403 110.211 108.800 0.012 0.000 2.651 98 G HA2 0.135 4.105 3.960 0.016 0.000 0.260 98 G HA3 0.135 4.109 3.960 0.023 0.000 0.260 98 G C -2.083 172.818 174.900 0.001 0.000 1.216 98 G CA -1.182 43.927 45.100 0.015 0.000 0.913 98 G HN -0.348 nan 8.290 nan 0.000 0.535 99 P HA 0.041 4.452 4.420 -0.014 0.000 0.271 99 P C -0.757 176.531 177.300 -0.021 0.000 1.218 99 P CA -0.405 62.695 63.100 -0.001 0.000 0.780 99 P CB 0.939 32.656 31.700 0.027 0.000 0.901 100 L N -2.232 118.948 121.223 -0.071 0.000 2.079 100 L HA -0.201 4.023 4.340 -0.193 0.000 0.210 100 L C -0.246 176.610 176.870 -0.022 0.000 1.081 100 L CA 1.580 56.333 54.840 -0.145 0.000 0.752 100 L CB 0.020 41.911 42.059 -0.279 0.000 0.896 100 L HN -0.047 8.137 8.230 -0.076 0.000 0.433 101 I N -3.903 116.692 120.570 0.042 0.000 2.465 101 I HA 0.118 4.381 4.170 0.154 0.000 0.291 101 I C -0.463 175.770 176.117 0.194 0.000 1.014 101 I CA -2.452 58.930 61.300 0.137 0.000 1.093 101 I CB 0.847 38.930 38.000 0.138 0.000 1.267 101 I HN -0.568 7.646 8.210 0.030 0.014 0.431 102 L N 0.000 121.403 121.223 0.300 0.000 2.949 102 L HA 0.000 4.467 4.340 0.212 0.000 0.249 102 L CA 0.000 55.034 54.840 0.323 0.000 0.813 102 L CB 0.000 42.162 42.059 0.171 0.000 0.961 102 L HN 0.000 8.416 8.230 0.310 0.000 0.502