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 1veh_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSEE DDEVVAMIKE LLDTRIRPTV QEDGGDVIYR GFEDGIVRLK DATA SEQUENCE LQGSCTSCPS SIITLKSGIQ NMLQFYIPEV EGVEQVSGPS SG 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 S N 1.424 117.122 115.700 -0.003 0.000 2.453 2 S HA 0.149 4.618 4.470 -0.002 0.000 0.185 2 S C -0.520 174.078 174.600 -0.004 0.000 0.794 2 S CA 0.701 58.899 58.200 -0.003 0.000 1.376 2 S CB 0.690 63.888 63.200 -0.003 0.000 0.954 2 S HN -0.069 8.238 8.310 -0.004 0.000 0.339 3 S N 0.077 115.774 115.700 -0.005 0.000 3.770 3 S HA 0.291 4.758 4.470 -0.004 0.000 0.238 3 S C -0.274 174.322 174.600 -0.007 0.000 1.143 3 S CA 0.632 58.828 58.200 -0.005 0.000 0.869 3 S CB 2.388 65.584 63.200 -0.006 0.000 1.057 3 S HN 0.013 8.319 8.310 -0.006 0.000 0.507 4 G N 3.113 111.908 108.800 -0.008 0.000 3.439 4 G HA2 -0.085 3.869 3.960 -0.010 0.000 0.686 4 G HA3 -0.085 3.871 3.960 -0.008 0.000 0.686 4 G C -1.424 173.470 174.900 -0.011 0.000 1.075 4 G CA -0.169 44.925 45.100 -0.009 0.000 0.926 4 G HN 0.213 8.497 8.290 -0.009 0.000 0.485 5 S N 2.417 118.109 115.700 -0.014 0.000 2.317 5 S HA 0.008 4.470 4.470 -0.013 0.000 0.208 5 S C -0.937 173.651 174.600 -0.020 0.000 0.849 5 S CA -0.272 57.918 58.200 -0.016 0.000 1.042 5 S CB 0.683 63.873 63.200 -0.017 0.000 1.316 5 S HN -0.171 8.130 8.310 -0.015 0.000 0.386 6 S N 4.194 119.883 115.700 -0.017 0.000 2.465 6 S HA 0.127 4.584 4.470 -0.021 0.000 0.280 6 S C -0.105 174.482 174.600 -0.022 0.000 1.232 6 S CA 1.032 59.221 58.200 -0.019 0.000 1.066 6 S CB 0.037 63.228 63.200 -0.015 0.000 0.929 6 S HN 0.275 8.577 8.310 -0.014 0.000 0.494 7 G N 5.001 113.783 108.800 -0.029 0.000 2.640 7 G HA2 -0.193 3.747 3.960 -0.034 0.000 0.686 7 G HA3 -0.193 3.751 3.960 -0.026 0.000 0.686 7 G C -1.939 172.936 174.900 -0.043 0.000 1.229 7 G CA -0.623 44.458 45.100 -0.032 0.000 0.796 7 G HN 0.202 8.473 8.290 -0.032 0.000 0.654 8 S N 0.338 116.007 115.700 -0.052 0.000 2.730 8 S HA 0.205 4.634 4.470 -0.069 0.000 0.284 8 S C 0.478 175.052 174.600 -0.044 0.000 1.153 8 S CA -0.930 57.230 58.200 -0.066 0.000 0.995 8 S CB 1.689 64.826 63.200 -0.105 0.000 1.058 8 S HN 0.158 8.439 8.310 -0.048 0.000 0.552 9 E N 2.435 122.611 120.200 -0.041 0.000 1.858 9 E HA -0.160 4.180 4.350 -0.018 0.000 0.278 9 E C -0.590 176.000 176.600 -0.016 0.000 1.172 9 E CA 0.411 56.798 56.400 -0.021 0.000 1.127 9 E CB -1.260 28.435 29.700 -0.009 0.000 1.084 9 E HN 0.326 8.654 8.360 -0.053 0.000 0.455 10 E N 2.315 122.504 120.200 -0.018 0.000 3.730 10 E HA -0.315 4.025 4.350 -0.016 0.000 0.210 10 E C -1.711 174.879 176.600 -0.017 0.000 2.009 10 E CA 0.745 57.136 56.400 -0.015 0.000 0.925 10 E CB -0.355 29.339 29.700 -0.009 0.000 0.994 10 E HN 0.017 8.343 8.360 -0.020 0.022 0.339 11 D N 0.675 121.062 120.400 -0.021 0.000 2.382 11 D HA 0.025 4.653 4.640 -0.019 0.000 0.245 11 D C -1.084 175.204 176.300 -0.020 0.000 1.120 11 D CA -0.101 53.887 54.000 -0.020 0.000 0.890 11 D CB 1.108 41.897 40.800 -0.020 0.000 1.201 11 D HN -0.220 8.137 8.370 -0.022 0.000 0.433 12 D N 0.451 120.835 120.400 -0.026 0.000 2.616 12 D HA 0.143 4.766 4.640 -0.028 0.000 0.260 12 D C 0.466 176.743 176.300 -0.039 0.000 1.158 12 D CA -1.858 52.120 54.000 -0.036 0.000 1.085 12 D CB 1.855 42.622 40.800 -0.056 0.000 1.222 12 D HN -0.356 7.999 8.370 -0.025 0.000 0.626 13 E N -0.225 119.949 120.200 -0.044 0.000 2.285 13 E HA -0.210 4.122 4.350 -0.030 0.000 0.194 13 E C 2.142 178.707 176.600 -0.058 0.000 0.997 13 E CA 2.509 58.885 56.400 -0.040 0.000 0.845 13 E CB 0.180 29.860 29.700 -0.033 0.000 0.782 13 E HN 0.257 8.590 8.360 -0.044 0.000 0.491 14 V N -0.232 119.625 119.914 -0.094 0.000 2.323 14 V HA -0.339 3.715 4.120 -0.111 0.000 0.244 14 V C 0.802 176.799 176.094 -0.161 0.000 1.041 14 V CA 2.570 64.781 62.300 -0.149 0.000 1.025 14 V CB -0.153 31.531 31.823 -0.233 0.000 0.656 14 V HN -0.420 7.689 8.190 -0.098 0.022 0.451 15 V N 0.240 120.076 119.914 -0.130 0.000 2.237 15 V HA -0.488 3.613 4.120 -0.032 0.000 0.245 15 V C 1.497 177.624 176.094 0.056 0.000 1.046 15 V CA 4.525 66.826 62.300 0.002 0.000 1.007 15 V CB -0.525 31.349 31.823 0.086 0.000 0.638 15 V HN -0.497 7.619 8.190 -0.123 0.000 0.445 16 A N -1.228 121.604 122.820 0.020 0.000 2.009 16 A HA -0.418 3.923 4.320 0.035 0.000 0.222 16 A C 1.857 179.447 177.584 0.011 0.000 1.175 16 A CA 3.215 55.263 52.037 0.018 0.000 0.651 16 A CB -0.953 18.046 19.000 -0.003 0.000 0.815 16 A HN -0.184 7.964 8.150 -0.002 0.000 0.459 17 M N -1.292 118.301 119.600 -0.011 0.000 2.064 17 M HA -0.393 4.073 4.480 -0.023 0.000 0.260 17 M C 2.147 178.437 176.300 -0.017 0.000 1.073 17 M CA 4.087 59.374 55.300 -0.022 0.000 1.124 17 M CB 0.301 32.880 32.600 -0.034 0.000 1.326 17 M HN -0.832 7.320 8.290 -0.027 0.122 0.410 18 I N -0.330 120.228 120.570 -0.020 0.000 2.151 18 I HA -0.711 3.446 4.170 -0.021 0.000 0.243 18 I C 1.802 177.939 176.117 0.033 0.000 1.080 18 I CA 4.402 65.688 61.300 -0.024 0.000 1.339 18 I CB -0.468 37.462 38.000 -0.118 0.000 1.039 18 I HN -0.389 7.795 8.210 -0.043 0.000 0.409 19 K N -1.059 119.412 120.400 0.119 0.000 2.034 19 K HA -0.522 3.949 4.320 0.252 0.000 0.214 19 K C 2.477 179.117 176.600 0.067 0.000 1.051 19 K CA 3.970 60.352 56.287 0.159 0.000 0.931 19 K CB -0.280 32.308 32.500 0.147 0.000 0.715 19 K HN 0.271 8.493 8.250 0.139 0.111 0.446 20 E N -0.679 119.536 120.200 0.024 0.000 2.013 20 E HA -0.337 4.012 4.350 -0.001 0.000 0.202 20 E C 2.207 178.789 176.600 -0.030 0.000 1.018 20 E CA 3.270 59.664 56.400 -0.010 0.000 0.834 20 E CB -0.402 29.279 29.700 -0.033 0.000 0.770 20 E HN -0.703 7.601 8.360 0.022 0.069 0.459 21 L N -0.586 120.601 121.223 -0.060 0.000 2.263 21 L HA -0.307 3.953 4.340 -0.132 0.000 0.216 21 L C 2.590 179.445 176.870 -0.026 0.000 1.111 21 L CA 2.569 57.356 54.840 -0.088 0.000 0.773 21 L CB -0.260 41.727 42.059 -0.119 0.000 0.906 21 L HN -0.416 7.776 8.230 -0.063 0.000 0.439 22 L N -3.455 117.774 121.223 0.010 0.000 2.270 22 L HA -0.244 4.116 4.340 0.033 0.000 0.210 22 L C 1.519 178.410 176.870 0.035 0.000 1.104 22 L CA 3.272 58.136 54.840 0.041 0.000 0.804 22 L CB -0.885 41.231 42.059 0.094 0.000 0.937 22 L HN 0.257 8.385 8.230 0.018 0.113 0.450 23 D N -0.918 119.497 120.400 0.024 0.000 2.216 23 D HA -0.046 4.608 4.640 0.024 0.000 0.208 23 D C 1.854 178.155 176.300 0.002 0.000 0.960 23 D CA 2.318 56.328 54.000 0.017 0.000 0.861 23 D CB 1.220 42.029 40.800 0.015 0.000 0.985 23 D HN 0.138 8.289 8.370 0.019 0.230 0.493 24 T N 0.594 115.140 114.554 -0.014 0.000 2.341 24 T HA -0.369 3.967 4.350 -0.022 0.000 0.231 24 T C 1.224 175.917 174.700 -0.011 0.000 1.443 24 T CA 2.941 65.026 62.100 -0.024 0.000 1.212 24 T CB 0.169 69.003 68.868 -0.056 0.000 0.862 24 T HN 0.439 8.532 8.240 -0.021 0.135 0.398 25 R N -0.751 119.744 120.500 -0.009 0.000 2.688 25 R HA 0.185 4.526 4.340 0.002 0.000 0.396 25 R C -1.330 174.974 176.300 0.007 0.000 1.081 25 R CA -0.189 55.912 56.100 0.000 0.000 1.093 25 R CB 0.763 31.064 30.300 0.001 0.000 1.338 25 R HN 0.091 8.351 8.270 -0.016 0.000 0.613 26 I N -0.330 120.246 120.570 0.010 0.000 3.345 26 I HA 0.071 4.251 4.170 0.017 0.000 0.258 26 I C 0.823 176.954 176.117 0.022 0.000 1.134 26 I CA 1.433 62.744 61.300 0.018 0.000 1.457 26 I CB 1.427 39.441 38.000 0.023 0.000 1.425 26 I HN -0.392 7.824 8.210 0.009 0.000 0.461 27 R N 1.348 121.864 120.500 0.026 0.000 2.062 27 R HA -0.055 4.304 4.340 0.032 0.000 0.229 27 R C -1.355 174.957 176.300 0.019 0.000 1.128 27 R CA 5.382 61.498 56.100 0.028 0.000 0.960 27 R CB -1.402 28.919 30.300 0.035 0.000 0.855 27 R HN 0.407 8.591 8.270 0.026 0.101 0.432 28 P HA 0.039 4.465 4.420 0.011 0.000 0.242 28 P C 0.432 177.737 177.300 0.009 0.000 1.197 28 P CA 1.949 65.055 63.100 0.011 0.000 0.765 28 P CB -0.873 30.832 31.700 0.008 0.000 0.936 29 T N -0.028 114.532 114.554 0.010 0.000 3.004 29 T HA -0.042 4.312 4.350 0.007 0.000 0.243 29 T C 1.357 176.063 174.700 0.010 0.000 1.020 29 T CA 3.186 65.292 62.100 0.009 0.000 1.145 29 T CB 0.100 68.974 68.868 0.009 0.000 0.876 29 T HN -0.367 7.759 8.240 0.013 0.122 0.449 30 V N 2.397 122.319 119.914 0.012 0.000 2.252 30 V HA -0.667 3.459 4.120 0.011 0.000 0.249 30 V C 1.578 177.678 176.094 0.010 0.000 1.056 30 V CA 4.794 67.102 62.300 0.012 0.000 1.022 30 V CB -0.286 31.547 31.823 0.017 0.000 0.641 30 V HN 0.078 8.277 8.190 0.015 0.000 0.445 31 Q N -1.395 118.411 119.800 0.011 0.000 2.082 31 Q HA -0.446 4.049 4.340 0.009 -0.150 0.211 31 Q C 2.672 178.676 176.000 0.007 0.000 1.002 31 Q CA 3.298 59.106 55.803 0.009 0.000 0.868 31 Q CB -0.547 28.197 28.738 0.009 0.000 0.931 31 Q HN -0.636 7.642 8.270 0.013 0.000 0.414 32 E N -3.016 117.188 120.200 0.006 0.000 2.147 32 E HA -0.325 4.028 4.350 0.005 0.000 0.199 32 E C 1.033 177.636 176.600 0.005 0.000 1.005 32 E CA 2.518 58.921 56.400 0.005 0.000 0.810 32 E CB -0.431 29.272 29.700 0.005 0.000 0.736 32 E HN -0.156 8.146 8.360 0.007 0.061 0.460 33 D N -2.679 117.724 120.400 0.005 0.000 2.113 33 D HA -0.005 4.638 4.640 0.004 0.000 0.206 33 D C -0.587 175.716 176.300 0.005 0.000 0.979 33 D CA 2.270 56.273 54.000 0.005 0.000 0.862 33 D CB 1.802 42.605 40.800 0.005 0.000 1.013 33 D HN -0.169 8.083 8.370 0.006 0.121 0.455 34 G N -4.209 104.595 108.800 0.006 0.000 2.936 34 G HA2 0.003 3.967 3.960 0.006 0.000 0.227 34 G HA3 0.003 3.966 3.960 0.005 0.000 0.227 34 G C -2.520 172.384 174.900 0.007 0.000 3.708 34 G CA -0.011 45.092 45.100 0.006 0.000 0.519 34 G HN 0.016 8.214 8.290 0.007 0.096 0.369 35 G N 0.562 109.368 108.800 0.009 0.000 2.347 35 G HA2 -0.098 3.965 3.960 0.010 0.000 0.303 35 G HA3 -0.098 3.901 3.960 0.011 -0.032 0.303 35 G C -3.354 171.554 174.900 0.013 0.000 1.481 35 G CA 0.212 45.319 45.100 0.011 0.000 0.914 35 G HN -0.683 7.612 8.290 0.009 0.000 0.638 36 D N 0.289 120.699 120.400 0.016 0.000 2.505 36 D HA 0.540 5.427 4.640 0.019 -0.235 0.250 36 D C -0.380 175.936 176.300 0.026 0.000 1.164 36 D CA -1.061 52.951 54.000 0.019 0.000 0.870 36 D CB 2.285 43.095 40.800 0.016 0.000 1.160 36 D HN -0.024 8.355 8.370 0.015 0.000 0.549 37 V N 4.832 124.766 119.914 0.033 0.000 2.432 37 V HA 0.136 4.283 4.120 0.045 0.000 0.271 37 V C -1.045 175.086 176.094 0.062 0.000 1.046 37 V CA 0.244 62.572 62.300 0.047 0.000 0.945 37 V CB 0.960 32.811 31.823 0.046 0.000 0.992 37 V HN -0.124 8.085 8.190 0.030 0.000 0.471 38 I N 7.178 127.792 120.570 0.073 0.000 2.476 38 I HA 0.158 4.379 4.170 0.084 0.000 0.281 38 I C -1.604 174.595 176.117 0.137 0.000 1.040 38 I CA -1.245 60.103 61.300 0.080 0.000 1.094 38 I CB 1.877 39.900 38.000 0.039 0.000 1.219 38 I HN 0.019 8.344 8.210 0.068 -0.073 0.450 39 Y N 10.027 130.347 120.300 0.033 0.000 2.674 39 Y HA 0.117 4.872 4.550 0.047 -0.177 0.354 39 Y C -0.883 175.048 175.900 0.051 0.000 1.089 39 Y CA -0.701 57.428 58.100 0.050 0.000 1.444 39 Y CB -0.369 38.131 38.460 0.067 0.000 1.187 39 Y HN 0.491 8.928 8.280 0.263 0.000 0.523 40 R N 9.037 129.612 120.500 0.125 0.000 2.415 40 R HA 0.180 4.335 4.340 -0.308 0.000 0.292 40 R C -1.182 175.165 176.300 0.077 0.000 1.295 40 R CA -1.624 54.438 56.100 -0.063 0.000 1.137 40 R CB 0.037 30.321 30.300 -0.026 0.000 1.135 40 R HN 0.990 9.298 8.270 0.246 0.109 0.560 41 G N 1.939 110.807 108.800 0.114 0.000 2.906 41 G HA2 -0.311 3.764 3.960 0.192 0.000 0.686 41 G HA3 -0.311 3.745 3.960 0.159 0.000 0.686 41 G C -2.673 172.522 174.900 0.492 0.000 1.170 41 G CA -0.410 44.838 45.100 0.246 0.000 0.775 41 G HN 0.016 8.232 8.290 -0.124 0.000 0.630 42 F N 4.307 124.410 119.950 0.255 0.000 2.617 42 F HA 0.540 5.141 4.527 0.122 0.000 0.325 42 F C -2.162 173.689 175.800 0.085 0.000 1.179 42 F CA -2.036 56.066 58.000 0.169 0.000 0.965 42 F CB 2.547 41.664 39.000 0.195 0.000 1.232 42 F HN 0.056 8.604 8.300 0.413 0.000 0.461 43 E N 6.805 126.961 120.200 -0.073 0.000 2.390 43 E HA 0.105 4.568 4.350 0.187 0.000 0.277 43 E C -1.653 174.857 176.600 -0.149 0.000 0.939 43 E CA -0.969 55.437 56.400 0.009 0.000 0.769 43 E CB 3.119 32.841 29.700 0.037 0.000 1.251 43 E HN -0.199 7.971 8.360 -0.316 0.000 0.450 44 D N -0.666 119.712 120.400 -0.036 0.000 2.845 44 D HA -0.280 4.361 4.640 0.002 0.000 0.229 44 D C 0.486 176.696 176.300 -0.149 0.000 1.170 44 D CA 1.617 55.584 54.000 -0.054 0.000 0.717 44 D CB -0.209 40.560 40.800 -0.052 0.000 1.073 44 D HN 0.273 8.670 8.370 0.045 0.000 0.424 45 G N -5.238 103.375 108.800 -0.311 0.000 2.498 45 G HA2 -0.404 3.195 3.960 -0.601 0.000 0.229 45 G HA3 -0.404 3.471 3.960 -0.221 -0.048 0.229 45 G C 0.140 174.563 174.900 -0.795 0.000 1.156 45 G CA 0.470 45.252 45.100 -0.529 0.000 0.680 45 G HN -0.011 8.084 8.290 -0.269 0.034 0.512 46 I N 5.441 125.736 120.570 -0.457 0.000 2.948 46 I HA -0.394 3.762 4.170 -0.270 -0.148 0.284 46 I C -0.036 175.817 176.117 -0.441 0.000 1.181 46 I CA 1.107 62.205 61.300 -0.338 0.000 1.372 46 I CB -0.767 37.124 38.000 -0.183 0.000 1.443 46 I HN -0.503 7.418 8.210 -0.309 0.103 0.554 47 V N 9.553 129.207 119.914 -0.433 0.000 2.439 47 V HA -0.198 3.689 4.120 -0.388 0.000 0.271 47 V C -0.834 175.217 176.094 -0.073 0.000 1.040 47 V CA 0.955 63.065 62.300 -0.318 0.000 1.002 47 V CB -0.063 31.577 31.823 -0.305 0.000 1.000 47 V HN 0.001 7.975 8.190 -0.360 0.000 0.477 48 R N 7.730 128.268 120.500 0.063 0.000 2.343 48 R HA -0.081 4.433 4.340 0.038 -0.152 0.326 48 R C -1.200 175.203 176.300 0.171 0.000 1.055 48 R CA 0.349 56.511 56.100 0.104 0.000 0.961 48 R CB -0.626 29.744 30.300 0.116 0.000 0.978 48 R HN 0.884 9.114 8.270 0.124 0.115 0.443 49 L N 3.490 124.772 121.223 0.099 0.000 2.362 49 L HA 0.688 5.361 4.340 0.154 -0.241 0.271 49 L C -0.610 176.298 176.870 0.064 0.000 1.002 49 L CA -1.659 53.244 54.840 0.105 0.000 0.818 49 L CB 3.166 45.275 42.059 0.083 0.000 1.298 49 L HN 0.298 8.560 8.230 0.054 0.000 0.420 50 K N 4.250 124.686 120.400 0.060 0.000 2.598 50 K HA 0.212 4.688 4.320 0.032 -0.137 0.226 50 K C -1.444 175.176 176.600 0.032 0.000 1.156 50 K CA -1.292 55.017 56.287 0.038 0.000 1.122 50 K CB -0.545 31.974 32.500 0.031 0.000 1.739 50 K HN 0.015 8.202 8.250 0.072 0.106 0.472 51 L N -0.484 120.757 121.223 0.029 0.000 2.375 51 L HA 0.422 4.956 4.340 0.025 -0.179 0.268 51 L C -1.334 175.546 176.870 0.017 0.000 1.058 51 L CA -0.525 54.329 54.840 0.024 0.000 0.803 51 L CB 2.261 44.335 42.059 0.025 0.000 1.212 51 L HN -0.659 7.589 8.230 0.029 0.000 0.451 52 Q N 0.291 120.100 119.800 0.014 0.000 2.313 52 Q HA 0.141 4.487 4.340 0.010 0.000 0.255 52 Q C -1.917 174.088 176.000 0.009 0.000 0.944 52 Q CA -0.638 55.171 55.803 0.011 0.000 0.881 52 Q CB 4.037 32.781 28.738 0.010 0.000 1.375 52 Q HN 0.264 8.543 8.270 0.015 0.000 0.422 53 G N 0.624 109.429 108.800 0.007 0.000 2.687 53 G HA2 0.478 4.577 3.960 0.006 0.000 0.301 53 G HA3 0.478 4.448 3.960 0.006 -0.006 0.301 53 G C -0.960 173.943 174.900 0.005 0.000 1.416 53 G CA 0.140 45.244 45.100 0.006 0.000 1.005 53 G HN 0.065 8.359 8.290 0.007 0.000 0.509 54 S N 2.920 118.623 115.700 0.004 0.000 2.452 54 S HA 0.061 4.533 4.470 0.003 0.000 0.225 54 S C 0.227 174.829 174.600 0.003 0.000 1.057 54 S CA 0.757 58.959 58.200 0.003 0.000 0.949 54 S CB 0.541 63.743 63.200 0.003 0.000 0.836 54 S HN 0.177 8.490 8.310 0.004 0.000 0.518 55 C N 3.562 122.864 119.300 0.003 0.000 2.663 55 C HA -0.101 4.360 4.460 0.002 0.000 0.379 55 C C 0.731 175.723 174.990 0.002 0.000 1.255 55 C CA 0.841 59.861 59.018 0.002 0.000 1.503 55 C CB 0.322 28.063 27.740 0.002 0.000 2.187 55 C HN -0.098 8.133 8.230 0.003 0.000 0.580 56 T N 6.193 120.748 114.554 0.001 0.000 2.995 56 T HA -0.099 4.252 4.350 0.001 0.000 0.269 56 T C 0.109 174.810 174.700 0.001 0.000 1.091 56 T CA 0.838 62.939 62.100 0.001 0.000 1.128 56 T CB 0.303 69.171 68.868 0.001 0.000 0.891 56 T HN 0.217 8.458 8.240 0.001 0.000 0.492 57 S N 0.200 115.900 115.700 0.000 0.000 3.447 57 S HA -0.322 4.148 4.470 0.000 0.000 0.371 57 S C -1.123 173.477 174.600 -0.001 0.000 0.951 57 S CA 1.086 59.286 58.200 0.000 0.000 1.269 57 S CB -1.900 61.300 63.200 0.000 0.000 0.919 57 S HN 0.173 8.459 8.310 0.001 0.024 0.516 58 C N -2.710 116.589 119.300 -0.001 0.000 0.168 58 C HA -0.210 4.250 4.460 -0.001 0.000 0.017 58 C C -0.208 174.781 174.990 -0.001 0.000 0.171 58 C CA -0.410 58.607 59.018 -0.001 0.000 0.499 58 C CB -0.299 27.440 27.740 -0.002 0.000 3.212 58 C HN -0.183 8.047 8.230 -0.000 0.000 1.118 59 P HA -0.067 4.352 4.420 -0.001 0.000 0.215 59 P C 0.851 178.150 177.300 -0.002 0.000 1.160 59 P CA 2.139 65.238 63.100 -0.002 0.000 0.869 59 P CB 0.410 32.109 31.700 -0.002 0.000 0.782 60 S N -0.654 115.044 115.700 -0.003 0.000 2.390 60 S HA -0.438 4.030 4.470 -0.004 0.000 0.234 60 S C 1.922 176.519 174.600 -0.004 0.000 1.063 60 S CA 4.207 62.405 58.200 -0.004 0.000 1.108 60 S CB -0.413 62.785 63.200 -0.004 0.000 0.975 60 S HN 0.045 8.354 8.310 -0.003 0.000 0.442 61 S N 0.554 116.252 115.700 -0.004 0.000 2.370 61 S HA -0.306 4.161 4.470 -0.005 0.000 0.226 61 S C 1.887 176.485 174.600 -0.004 0.000 1.033 61 S CA 3.395 61.593 58.200 -0.004 0.000 1.011 61 S CB -0.302 62.896 63.200 -0.003 0.000 0.852 61 S HN 0.027 8.335 8.310 -0.003 0.000 0.457 62 I N 1.895 122.464 120.570 -0.002 0.000 2.113 62 I HA -0.451 3.718 4.170 -0.001 0.000 0.238 62 I C 1.766 177.881 176.117 -0.003 0.000 1.070 62 I CA 3.923 65.222 61.300 -0.002 0.000 1.332 62 I CB 0.101 38.101 38.000 -0.001 0.000 1.044 62 I HN -0.815 7.303 8.210 -0.002 0.090 0.402 63 I N -2.738 117.830 120.570 -0.003 0.000 2.850 63 I HA -0.464 3.704 4.170 -0.003 0.000 0.266 63 I C 1.072 177.186 176.117 -0.006 0.000 1.257 63 I CA 3.145 64.443 61.300 -0.004 0.000 1.465 63 I CB -0.554 37.444 38.000 -0.004 0.000 1.091 63 I HN 0.659 8.746 8.210 -0.003 0.121 0.467 64 T N -0.473 114.077 114.554 -0.007 0.000 2.925 64 T HA -0.071 4.273 4.350 -0.011 0.000 0.245 64 T C 0.933 175.627 174.700 -0.011 0.000 1.025 64 T CA 3.189 65.283 62.100 -0.010 0.000 1.149 64 T CB 1.166 70.029 68.868 -0.009 0.000 0.866 64 T HN -0.438 7.672 8.240 -0.005 0.126 0.437 65 L N -0.122 121.097 121.223 -0.008 0.000 2.187 65 L HA -0.036 4.297 4.340 -0.010 0.000 0.197 65 L C 1.111 177.979 176.870 -0.003 0.000 1.090 65 L CA 2.462 57.298 54.840 -0.007 0.000 0.781 65 L CB 0.150 42.206 42.059 -0.004 0.000 0.956 65 L HN 0.886 8.983 8.230 -0.006 0.129 0.463 66 K N -0.460 119.940 120.400 -0.001 0.000 2.015 66 K HA -0.500 3.822 4.320 0.004 0.000 0.220 66 K C 2.439 179.041 176.600 0.002 0.000 1.055 66 K CA 3.496 59.784 56.287 0.002 0.000 0.951 66 K CB -0.589 31.912 32.500 0.002 0.000 0.725 66 K HN -0.382 7.816 8.250 -0.001 0.051 0.449 67 S N -2.369 113.331 115.700 -0.001 0.000 2.368 67 S HA -0.249 4.222 4.470 0.001 0.000 0.225 67 S C 2.159 176.759 174.600 -0.001 0.000 1.030 67 S CA 3.363 61.563 58.200 -0.001 0.000 0.999 67 S CB -0.486 62.713 63.200 -0.003 0.000 0.844 67 S HN -0.095 8.214 8.310 -0.002 0.000 0.459 68 G N 1.462 110.258 108.800 -0.006 0.000 2.503 68 G HA2 -0.390 3.559 3.960 -0.019 0.000 0.221 68 G HA3 -0.390 3.701 3.960 -0.020 -0.143 0.221 68 G C 1.231 176.127 174.900 -0.007 0.000 1.131 68 G CA 2.146 47.237 45.100 -0.014 0.000 0.756 68 G HN -0.039 8.097 8.290 -0.007 0.150 0.572 69 I N 2.966 123.538 120.570 0.004 0.000 2.113 69 I HA -0.614 3.568 4.170 0.021 0.000 0.238 69 I C 1.123 177.260 176.117 0.033 0.000 1.070 69 I CA 4.495 65.806 61.300 0.019 0.000 1.332 69 I CB -0.190 37.821 38.000 0.018 0.000 1.044 69 I HN 0.486 8.498 8.210 0.002 0.199 0.402 70 Q N -0.974 118.840 119.800 0.023 0.000 2.224 70 Q HA -0.542 3.813 4.340 0.025 0.000 0.213 70 Q C 2.395 178.422 176.000 0.044 0.000 0.998 70 Q CA 3.611 59.430 55.803 0.025 0.000 0.895 70 Q CB -0.390 28.355 28.738 0.010 0.000 0.926 70 Q HN -0.539 7.740 8.270 0.015 0.000 0.417 71 N N -0.481 118.243 118.700 0.040 0.000 2.109 71 N HA -0.208 4.569 4.740 0.062 0.000 0.188 71 N C 1.952 177.531 175.510 0.114 0.000 1.034 71 N CA 2.532 55.616 53.050 0.057 0.000 0.846 71 N CB -0.195 38.304 38.487 0.019 0.000 1.010 71 N HN -0.572 7.704 8.380 0.023 0.117 0.425 72 M N 1.246 120.894 119.600 0.080 0.000 2.103 72 M HA -0.486 4.001 4.480 0.012 0.000 0.255 72 M C 1.749 178.274 176.300 0.376 0.000 1.074 72 M CA 4.136 59.531 55.300 0.158 0.000 1.090 72 M CB -0.086 32.590 32.600 0.126 0.000 1.325 72 M HN -0.394 7.849 8.290 0.034 0.068 0.403 73 L N -2.049 119.315 121.223 0.235 0.000 1.944 73 L HA -0.504 3.981 4.340 0.242 0.000 0.218 73 L C 1.801 178.806 176.870 0.226 0.000 1.075 73 L CA 3.862 58.828 54.840 0.211 0.000 0.767 73 L CB -0.654 41.467 42.059 0.102 0.000 0.890 73 L HN -0.272 8.055 8.230 0.151 -0.007 0.434 74 Q N -1.700 118.196 119.800 0.159 0.000 2.062 74 Q HA -0.387 4.214 4.340 0.100 -0.201 0.209 74 Q C 2.839 178.922 176.000 0.138 0.000 0.996 74 Q CA 3.397 59.274 55.803 0.123 0.000 0.859 74 Q CB -0.062 28.726 28.738 0.083 0.000 0.920 74 Q HN -0.631 7.714 8.270 0.125 0.000 0.415 75 F N 0.314 120.273 119.950 0.016 0.000 2.043 75 F HA -0.437 4.056 4.527 -0.057 0.000 0.297 75 F C 1.210 176.972 175.800 -0.064 0.000 1.118 75 F CA 3.246 61.212 58.000 -0.057 0.000 1.202 75 F CB 0.043 38.968 39.000 -0.125 0.000 0.965 75 F HN 0.484 8.851 8.300 0.315 0.121 0.482 76 Y N -2.410 117.920 120.300 0.050 0.000 2.130 76 Y HA -0.197 4.054 4.550 -0.498 0.000 0.287 76 Y C 1.009 176.846 175.900 -0.105 0.000 1.124 76 Y CA 3.222 61.251 58.100 -0.119 0.000 1.118 76 Y CB 0.949 39.518 38.460 0.182 0.000 0.994 76 Y HN -0.436 8.240 8.280 0.660 0.000 0.497 77 I N -2.142 118.534 120.570 0.177 0.000 2.291 77 I HA 0.373 4.578 4.170 0.058 0.000 0.290 77 I C -1.989 174.168 176.117 0.066 0.000 1.050 77 I CA -4.196 57.159 61.300 0.092 0.000 1.245 77 I CB -0.272 37.785 38.000 0.096 0.000 1.405 77 I HN 0.615 8.861 8.210 0.253 0.116 0.478 78 P HA 0.051 4.572 4.420 0.017 -0.091 0.245 78 P C -0.148 177.185 177.300 0.056 0.000 1.212 78 P CA 0.622 63.733 63.100 0.018 0.000 0.774 78 P CB 0.212 31.903 31.700 -0.016 0.000 0.999 79 E N -2.269 117.987 120.200 0.094 0.000 2.005 79 E HA -0.161 4.268 4.350 0.131 0.000 0.191 79 E C -0.120 176.637 176.600 0.263 0.000 0.987 79 E CA 1.493 57.999 56.400 0.177 0.000 0.814 79 E CB -0.418 29.374 29.700 0.153 0.000 0.772 79 E HN 0.040 8.372 8.360 0.081 0.076 0.453 80 V N -1.098 119.009 119.914 0.321 0.000 3.230 80 V HA -0.329 3.797 4.120 -0.107 -0.070 0.302 80 V C 0.038 176.135 176.094 0.005 0.000 1.158 80 V CA 1.576 63.935 62.300 0.098 0.000 1.279 80 V CB 0.631 32.504 31.823 0.083 0.000 0.983 80 V HN -0.245 8.144 8.190 0.332 0.000 0.506 81 E N 4.346 124.493 120.200 -0.089 0.000 2.564 81 E HA 0.147 4.487 4.350 -0.016 0.000 0.203 81 E C -1.133 175.432 176.600 -0.057 0.000 0.867 81 E CA 0.018 56.386 56.400 -0.054 0.000 1.250 81 E CB 2.367 32.032 29.700 -0.059 0.000 1.215 81 E HN 0.490 8.613 8.360 -0.194 0.121 0.566 82 G N -3.961 104.780 108.800 -0.098 0.000 2.921 82 G HA2 0.328 4.260 3.960 -0.047 0.000 0.291 82 G HA3 0.328 4.248 3.960 -0.067 0.000 0.291 82 G C -2.715 172.128 174.900 -0.095 0.000 1.370 82 G CA -1.107 43.949 45.100 -0.075 0.000 0.847 82 G HN -0.408 7.788 8.290 -0.156 0.000 0.532 83 V N -5.436 114.440 119.914 -0.064 0.000 3.040 83 V HA 0.783 4.855 4.120 -0.081 0.000 0.312 83 V C -1.885 174.185 176.094 -0.040 0.000 1.115 83 V CA -3.850 58.417 62.300 -0.056 0.000 0.998 83 V CB 3.587 35.392 31.823 -0.031 0.000 1.042 83 V HN 0.071 8.233 8.190 -0.046 0.000 0.433 84 E N 1.925 122.108 120.200 -0.028 0.000 2.392 84 E HA 0.246 4.588 4.350 -0.014 0.000 0.279 84 E C -2.505 174.096 176.600 0.003 0.000 0.964 84 E CA -1.300 55.091 56.400 -0.015 0.000 0.777 84 E CB 3.252 32.939 29.700 -0.021 0.000 1.249 84 E HN 0.308 8.654 8.360 -0.023 0.000 0.449 85 Q N 4.045 123.848 119.800 0.005 0.000 2.571 85 Q HA 0.416 4.976 4.340 0.018 -0.209 0.222 85 Q C -0.102 175.906 176.000 0.014 0.000 1.167 85 Q CA -1.059 54.751 55.803 0.012 0.000 0.966 85 Q CB 0.059 28.802 28.738 0.009 0.000 1.274 85 Q HN 0.362 8.633 8.270 0.001 0.000 0.552 86 V N 1.468 121.395 119.914 0.022 0.000 2.655 86 V HA 0.068 4.198 4.120 0.016 0.000 0.300 86 V C -0.508 175.597 176.094 0.018 0.000 1.044 86 V CA 1.000 63.313 62.300 0.022 0.000 1.095 86 V CB 0.725 32.568 31.823 0.033 0.000 0.952 86 V HN 0.720 8.812 8.190 0.030 0.115 0.485 87 S N 3.744 119.452 115.700 0.013 0.000 3.471 87 S HA -0.294 4.181 4.470 0.009 0.000 0.577 87 S C -1.014 173.592 174.600 0.010 0.000 0.626 87 S CA 0.684 58.890 58.200 0.011 0.000 1.399 87 S CB -0.119 63.087 63.200 0.011 0.000 0.984 87 S HN 0.463 8.781 8.310 0.012 0.000 0.905 88 G N 2.276 111.080 108.800 0.007 0.000 2.649 88 G HA2 0.276 4.240 3.960 0.007 0.000 0.290 88 G HA3 0.276 4.453 3.960 0.006 -0.214 0.290 88 G C -3.000 171.903 174.900 0.005 0.000 1.426 88 G CA -1.186 43.918 45.100 0.006 0.000 0.794 88 G HN -0.304 7.990 8.290 0.007 0.000 0.483 89 P HA 0.306 4.728 4.420 0.003 0.000 0.276 89 P C -1.346 175.956 177.300 0.003 0.000 1.253 89 P CA -0.076 63.026 63.100 0.003 0.000 0.766 89 P CB 0.130 31.832 31.700 0.003 0.000 0.845 90 S N 2.148 117.849 115.700 0.002 0.000 2.551 90 S HA 0.140 4.610 4.470 0.002 0.000 0.325 90 S C -0.384 174.217 174.600 0.002 0.000 0.963 90 S CA 0.205 58.406 58.200 0.002 0.000 0.876 90 S CB 1.151 64.352 63.200 0.002 0.000 1.132 90 S HN -0.023 8.288 8.310 0.002 0.000 0.458 91 S N 5.394 121.095 115.700 0.001 0.000 2.877 91 S HA 0.173 4.644 4.470 0.001 0.000 0.230 91 S C 0.674 175.275 174.600 0.001 0.000 0.999 91 S CA -0.081 58.120 58.200 0.001 0.000 0.866 91 S CB 0.571 63.772 63.200 0.001 0.000 0.819 91 S HN 0.061 8.372 8.310 0.001 0.000 0.607 92 G N 0.000 108.800 108.800 0.001 0.000 5.446 92 G HA2 0.000 nan 3.960 nan 0.000 0.244 92 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 92 G CA 0.000 45.100 45.100 0.001 0.000 0.502 92 G HN 0.000 8.290 8.290 0.001 0.000 0.925