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 1x5t_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGIFI GNLDPEIDEK LLYDTFSAFG VILQTPKIMR DPDTGNSKGY DATA SEQUENCE AFINFASFDA SDAAIEAMNG QYLCNRPITV SYAFKKDSKG SGPSSG 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 3.969 3.960 0.016 0.000 0.244 1 G C 0.000 174.912 174.900 0.019 0.000 0.946 1 G CA 0.000 45.110 45.100 0.017 0.000 0.502 2 S N -0.239 115.475 115.700 0.023 0.000 2.579 2 S HA 0.298 4.785 4.470 0.028 0.000 0.290 2 S C -0.857 173.763 174.600 0.033 0.000 1.123 2 S CA 0.445 58.661 58.200 0.026 0.000 0.894 2 S CB 0.943 64.156 63.200 0.022 0.000 1.095 2 S HN -0.352 7.972 8.310 0.023 0.000 0.450 3 S N 4.739 120.464 115.700 0.042 0.000 2.510 3 S HA 0.289 4.788 4.470 0.047 0.000 0.230 3 S C 0.072 174.710 174.600 0.063 0.000 1.066 3 S CA 0.676 58.908 58.200 0.053 0.000 0.941 3 S CB 0.698 63.937 63.200 0.065 0.000 0.829 3 S HN 0.489 8.824 8.310 0.041 0.000 0.530 4 G N -0.318 108.518 108.800 0.061 0.000 3.211 4 G HA2 0.309 4.321 3.960 0.087 0.000 0.262 4 G HA3 0.309 4.333 3.960 0.106 0.000 0.262 4 G C -2.460 172.457 174.900 0.028 0.000 1.352 4 G CA 0.056 45.200 45.100 0.072 0.000 1.004 4 G HN -0.382 7.936 8.290 0.048 0.000 0.559 5 S N -0.993 114.722 115.700 0.026 0.000 2.661 5 S HA 0.182 4.660 4.470 0.014 0.000 0.245 5 S C 0.312 174.886 174.600 -0.043 0.000 1.117 5 S CA -0.661 57.547 58.200 0.014 0.000 1.091 5 S CB 0.018 63.246 63.200 0.046 0.000 0.887 5 S HN 0.050 8.405 8.310 0.075 0.000 0.491 6 S N 2.632 118.189 115.700 -0.239 0.000 4.120 6 S HA 0.133 4.392 4.470 -0.352 0.000 0.196 6 S C -0.199 174.347 174.600 -0.089 0.000 1.447 6 S CA -0.951 56.981 58.200 -0.447 0.000 0.939 6 S CB -0.743 61.689 63.200 -1.280 0.000 1.496 6 S HN 0.009 8.114 8.310 -0.231 0.066 0.460 7 G N 1.150 109.986 108.800 0.060 0.000 2.504 7 G HA2 0.772 4.826 3.960 0.113 0.000 0.288 7 G HA3 0.772 4.911 3.960 0.154 -0.086 0.288 7 G C -1.893 173.099 174.900 0.155 0.000 1.182 7 G CA -1.479 43.697 45.100 0.127 0.000 0.894 7 G HN -0.397 7.889 8.290 0.078 0.051 0.521 8 I N -5.197 115.441 120.570 0.112 0.000 2.647 8 I HA 0.413 4.614 4.170 0.052 0.000 0.295 8 I C -2.691 173.403 176.117 -0.038 0.000 1.078 8 I CA -1.702 59.620 61.300 0.035 0.000 1.048 8 I CB 3.704 41.697 38.000 -0.011 0.000 1.239 8 I HN 0.707 8.879 8.210 0.115 0.106 0.421 9 F N 5.880 125.684 119.950 -0.243 0.000 2.420 9 F HA 0.570 4.629 4.527 -0.780 0.000 0.342 9 F C -2.284 173.347 175.800 -0.282 0.000 1.113 9 F CA -1.864 55.849 58.000 -0.477 0.000 1.059 9 F CB 2.790 41.493 39.000 -0.495 0.000 1.128 9 F HN -0.136 8.211 8.300 0.080 0.000 0.475 10 I N 6.074 125.962 120.570 -1.136 0.000 2.474 10 I HA 0.775 4.794 4.170 -0.615 -0.217 0.294 10 I C -1.100 174.417 176.117 -1.000 0.000 1.005 10 I CA -1.776 59.035 61.300 -0.814 0.000 1.113 10 I CB 3.637 41.428 38.000 -0.348 0.000 1.289 10 I HN 0.393 7.952 8.210 -1.085 0.000 0.436 11 G N 1.757 110.194 108.800 -0.604 0.000 2.605 11 G HA2 0.505 4.358 3.960 -0.179 0.000 0.296 11 G HA3 0.505 4.348 3.960 -0.195 0.000 0.296 11 G C -2.146 172.702 174.900 -0.088 0.000 1.304 11 G CA -1.621 43.315 45.100 -0.274 0.000 0.941 11 G HN -0.412 7.620 8.290 -0.431 0.000 0.475 12 N N -1.357 117.346 118.700 0.004 0.000 2.726 12 N HA -0.468 4.286 4.740 0.023 0.000 0.253 12 N C -1.072 174.420 175.510 -0.031 0.000 1.059 12 N CA 0.662 53.711 53.050 -0.003 0.000 0.701 12 N CB -0.309 38.167 38.487 -0.018 0.000 0.899 12 N HN -0.077 8.348 8.380 0.074 0.000 0.548 13 L N -1.443 119.766 121.223 -0.022 0.000 2.295 13 L HA 0.177 4.501 4.340 -0.027 0.000 0.285 13 L C -0.879 175.976 176.870 -0.025 0.000 1.035 13 L CA -0.945 53.879 54.840 -0.026 0.000 0.806 13 L CB 1.919 43.962 42.059 -0.027 0.000 1.214 13 L HN -0.372 7.854 8.230 -0.005 0.000 0.426 14 D N 3.655 124.037 120.400 -0.029 0.000 2.488 14 D HA -0.055 4.567 4.640 -0.029 0.000 0.238 14 D C -0.172 176.118 176.300 -0.018 0.000 1.138 14 D CA -1.050 52.934 54.000 -0.026 0.000 0.873 14 D CB 1.364 42.147 40.800 -0.028 0.000 1.183 14 D HN 0.393 8.744 8.370 -0.031 0.000 0.458 15 P HA 0.016 4.423 4.420 -0.022 0.000 0.239 15 P C -0.823 176.470 177.300 -0.011 0.000 1.184 15 P CA 1.320 64.410 63.100 -0.016 0.000 0.760 15 P CB -0.191 31.501 31.700 -0.013 0.000 0.884 16 E N -3.387 116.808 120.200 -0.008 0.000 2.472 16 E HA -0.043 4.304 4.350 -0.003 0.000 0.196 16 E C -0.277 176.324 176.600 0.002 0.000 1.033 16 E CA -0.360 56.038 56.400 -0.003 0.000 0.886 16 E CB -0.224 29.476 29.700 -0.000 0.000 0.944 16 E HN 0.074 8.473 8.360 -0.009 -0.045 0.492 17 I N 1.306 121.877 120.570 0.002 0.000 2.532 17 I HA -0.154 4.027 4.170 0.019 0.000 0.292 17 I C -1.213 174.908 176.117 0.007 0.000 1.014 17 I CA 0.623 61.931 61.300 0.013 0.000 1.340 17 I CB 0.775 38.789 38.000 0.022 0.000 1.422 17 I HN -0.624 7.418 8.210 -0.003 0.166 0.528 18 D N 3.296 123.705 120.400 0.015 0.000 2.423 18 D HA 0.167 4.804 4.640 -0.004 0.000 0.235 18 D C 0.546 176.854 176.300 0.014 0.000 1.011 18 D CA -1.801 52.202 54.000 0.006 0.000 0.963 18 D CB 3.082 43.883 40.800 0.002 0.000 1.349 18 D HN -0.232 8.153 8.370 0.026 0.000 0.508 19 E N 1.748 121.947 120.200 -0.000 0.000 2.147 19 E HA -0.440 3.911 4.350 0.001 0.000 0.199 19 E C 1.652 178.271 176.600 0.031 0.000 1.005 19 E CA 3.748 60.150 56.400 0.003 0.000 0.810 19 E CB 0.046 29.735 29.700 -0.019 0.000 0.736 19 E HN 0.484 8.837 8.360 -0.010 0.000 0.460 20 K N -0.927 119.482 120.400 0.014 0.000 2.009 20 K HA -0.315 3.996 4.320 -0.016 0.000 0.210 20 K C 1.870 178.530 176.600 0.100 0.000 1.049 20 K CA 2.807 59.108 56.287 0.023 0.000 0.929 20 K CB -0.523 31.976 32.500 -0.003 0.000 0.714 20 K HN -0.693 7.701 8.250 -0.001 -0.144 0.440 21 L N -1.156 120.116 121.223 0.082 0.000 1.943 21 L HA -0.317 4.084 4.340 0.102 0.000 0.215 21 L C 1.807 178.771 176.870 0.158 0.000 1.074 21 L CA 2.910 57.812 54.840 0.104 0.000 0.759 21 L CB -0.403 41.702 42.059 0.075 0.000 0.888 21 L HN -0.855 7.407 8.230 0.053 0.000 0.433 22 L N -2.109 119.203 121.223 0.148 0.000 2.011 22 L HA -0.665 3.870 4.340 0.325 0.000 0.225 22 L C 1.933 178.934 176.870 0.218 0.000 1.084 22 L CA 3.732 58.688 54.840 0.192 0.000 0.791 22 L CB -0.598 41.475 42.059 0.023 0.000 0.898 22 L HN -0.478 7.814 8.230 0.103 0.000 0.440 23 Y N -1.424 118.887 120.300 0.017 0.000 2.062 23 Y HA -0.635 3.873 4.550 -0.070 0.000 0.273 23 Y C 1.586 177.529 175.900 0.072 0.000 1.206 23 Y CA 3.756 61.852 58.100 -0.005 0.000 1.125 23 Y CB -0.335 38.107 38.460 -0.029 0.000 0.951 23 Y HN -0.250 8.157 8.280 0.211 0.000 0.501 24 D N -2.536 117.987 120.400 0.205 0.000 2.085 24 D HA -0.342 4.293 4.640 -0.008 0.000 0.199 24 D C 2.119 178.472 176.300 0.088 0.000 0.981 24 D CA 3.456 57.518 54.000 0.103 0.000 0.834 24 D CB -0.004 40.887 40.800 0.152 0.000 0.992 24 D HN -0.339 8.152 8.370 0.318 0.069 0.457 25 T N 2.069 116.717 114.554 0.158 0.000 2.718 25 T HA -0.442 3.935 4.350 0.045 0.000 0.266 25 T C 1.959 176.751 174.700 0.153 0.000 1.033 25 T CA 4.397 66.583 62.100 0.143 0.000 1.151 25 T CB 0.025 69.023 68.868 0.217 0.000 0.853 25 T HN 0.184 8.426 8.240 0.176 0.104 0.466 26 F N -1.705 118.310 119.950 0.110 0.000 2.374 26 F HA 0.052 4.936 4.527 0.595 0.000 0.291 26 F C 1.646 177.584 175.800 0.229 0.000 1.084 26 F CA 1.778 59.960 58.000 0.303 0.000 1.413 26 F CB 0.302 39.427 39.000 0.208 0.000 1.099 26 F HN 0.017 8.596 8.300 0.503 0.022 0.534 27 S N 1.315 117.070 115.700 0.091 0.000 2.400 27 S HA -0.426 4.130 4.470 -0.130 -0.165 0.234 27 S C 1.657 176.271 174.600 0.024 0.000 1.049 27 S CA 3.162 61.311 58.200 -0.085 0.000 1.039 27 S CB 0.112 63.133 63.200 -0.299 0.000 0.856 27 S HN 0.049 8.187 8.310 0.021 0.184 0.465 28 A N 0.994 123.783 122.820 -0.052 0.000 1.869 28 A HA -0.345 3.893 4.320 -0.136 0.000 0.218 28 A C 1.927 179.412 177.584 -0.165 0.000 1.203 28 A CA 2.577 54.495 52.037 -0.197 0.000 0.638 28 A CB -0.348 18.393 19.000 -0.432 0.000 0.831 28 A HN -0.625 7.478 8.150 -0.046 0.020 0.450 29 F N -1.497 118.482 119.950 0.048 0.000 2.010 29 F HA -0.279 4.242 4.527 -0.011 0.000 0.296 29 F C 0.896 176.751 175.800 0.092 0.000 1.146 29 F CA 2.545 60.563 58.000 0.031 0.000 1.181 29 F CB 0.216 39.199 39.000 -0.029 0.000 0.965 29 F HN -0.610 7.578 8.300 -0.187 0.000 0.480 30 G N -4.010 105.098 108.800 0.513 0.000 3.105 30 G HA2 0.182 4.298 3.960 0.259 0.000 0.277 30 G HA3 0.182 4.441 3.960 0.498 0.000 0.277 30 G C -2.907 172.223 174.900 0.384 0.000 1.375 30 G CA -0.870 44.499 45.100 0.448 0.000 0.962 30 G HN -0.799 7.968 8.290 0.796 0.000 0.541 31 V N -0.070 119.997 119.914 0.255 0.000 2.509 31 V HA 0.035 4.135 4.120 -0.034 0.000 0.284 31 V C -0.449 175.585 176.094 -0.100 0.000 1.047 31 V CA -1.392 60.936 62.300 0.047 0.000 0.952 31 V CB 1.386 33.245 31.823 0.060 0.000 0.988 31 V HN 0.155 8.516 8.190 0.286 0.000 0.469 32 I N 4.630 125.022 120.570 -0.298 0.000 2.472 32 I HA -0.083 3.738 4.170 -0.582 0.000 0.290 32 I C 0.579 176.631 176.117 -0.109 0.000 1.016 32 I CA 0.039 61.113 61.300 -0.377 0.000 1.348 32 I CB 0.681 38.412 38.000 -0.447 0.000 1.417 32 I HN 0.197 8.221 8.210 -0.311 0.000 0.521 33 L N 5.642 126.811 121.223 -0.089 0.000 2.027 33 L HA -0.268 4.077 4.340 0.009 0.000 0.206 33 L C -0.202 176.680 176.870 0.019 0.000 1.074 33 L CA 2.109 56.943 54.840 -0.011 0.000 0.745 33 L CB 0.479 42.535 42.059 -0.006 0.000 0.898 33 L HN 0.128 8.266 8.230 -0.154 0.000 0.433 34 Q N -7.062 112.749 119.800 0.018 0.000 2.575 34 Q HA 0.183 4.555 4.340 0.055 0.000 0.290 34 Q C -1.857 174.174 176.000 0.051 0.000 0.963 34 Q CA -1.883 53.942 55.803 0.037 0.000 0.783 34 Q CB 1.616 30.360 28.738 0.010 0.000 1.467 34 Q HN -0.585 7.675 8.270 -0.016 0.000 0.402 35 T N 3.389 117.957 114.554 0.022 0.000 2.830 35 T HA -0.127 4.246 4.350 0.040 0.000 0.282 35 T C -0.900 173.808 174.700 0.014 0.000 1.024 35 T CA -0.046 62.056 62.100 0.003 0.000 1.144 35 T CB 0.134 68.963 68.868 -0.065 0.000 1.035 35 T HN 0.067 8.301 8.240 -0.010 0.000 0.507 36 P HA 0.004 4.405 4.420 -0.032 0.000 0.273 36 P C -1.849 175.444 177.300 -0.012 0.000 1.250 36 P CA -0.397 62.691 63.100 -0.020 0.000 0.793 36 P CB 1.158 32.820 31.700 -0.064 0.000 1.011 37 K N -1.578 118.825 120.400 0.005 0.000 2.427 37 K HA 0.426 4.742 4.320 -0.006 0.000 0.252 37 K C -1.189 175.434 176.600 0.038 0.000 0.931 37 K CA -1.221 55.076 56.287 0.016 0.000 0.793 37 K CB 3.799 36.311 32.500 0.021 0.000 1.211 37 K HN -0.024 8.235 8.250 0.014 0.000 0.426 38 I N 4.545 125.117 120.570 0.003 0.000 2.406 38 I HA 0.148 4.333 4.170 0.025 0.000 0.290 38 I C -1.186 174.901 176.117 -0.049 0.000 0.999 38 I CA -1.055 60.238 61.300 -0.012 0.000 1.124 38 I CB 1.935 39.910 38.000 -0.042 0.000 1.289 38 I HN 0.430 8.631 8.210 -0.014 0.000 0.441 39 M N 6.591 126.137 119.600 -0.089 0.000 2.227 39 M HA 0.025 4.439 4.480 -0.111 0.000 0.349 39 M C -0.988 175.155 176.300 -0.263 0.000 1.443 39 M CA -0.683 54.496 55.300 -0.201 0.000 1.110 39 M CB -1.042 31.335 32.600 -0.372 0.000 1.773 39 M HN 0.058 8.323 8.290 -0.043 0.000 0.463 40 R N 2.802 123.210 120.500 -0.153 0.000 2.832 40 R HA 0.212 4.581 4.340 -0.142 -0.114 0.271 40 R C -1.757 174.494 176.300 -0.081 0.000 0.996 40 R CA -1.389 54.641 56.100 -0.117 0.000 0.977 40 R CB 2.171 32.427 30.300 -0.073 0.000 1.168 40 R HN 0.015 8.218 8.270 -0.111 0.000 0.482 41 D N 0.388 120.754 120.400 -0.057 0.000 2.382 41 D HA 0.065 4.699 4.640 -0.010 0.000 0.245 41 D C 0.166 176.458 176.300 -0.014 0.000 1.120 41 D CA -1.321 52.666 54.000 -0.022 0.000 0.890 41 D CB 1.562 42.357 40.800 -0.009 0.000 1.201 41 D HN -0.003 8.331 8.370 -0.060 0.000 0.433 42 P HA -0.013 4.402 4.420 -0.008 0.000 0.239 42 P C -1.107 176.191 177.300 -0.002 0.000 1.184 42 P CA 1.120 64.218 63.100 -0.003 0.000 0.760 42 P CB 0.145 31.848 31.700 0.005 0.000 0.884 43 D N -1.388 119.012 120.400 -0.001 0.000 2.628 43 D HA 0.063 4.703 4.640 0.000 0.000 0.258 43 D C 0.970 177.267 176.300 -0.004 0.000 1.165 43 D CA 1.536 55.536 54.000 -0.000 0.000 0.991 43 D CB 0.265 41.067 40.800 0.004 0.000 1.104 43 D HN -0.416 8.052 8.370 -0.000 -0.099 0.438 44 T N -1.613 112.938 114.554 -0.005 0.000 2.937 44 T HA -0.061 4.286 4.350 -0.006 0.000 0.260 44 T C 1.430 176.122 174.700 -0.013 0.000 1.051 44 T CA 0.831 62.926 62.100 -0.008 0.000 1.141 44 T CB 0.939 69.802 68.868 -0.007 0.000 0.879 44 T HN -0.241 7.996 8.240 -0.004 0.000 0.459 45 G N 0.899 109.689 108.800 -0.018 0.000 2.221 45 G HA2 -0.385 3.680 3.960 -0.030 0.000 0.265 45 G HA3 -0.385 3.562 3.960 -0.021 0.000 0.265 45 G C -1.062 173.821 174.900 -0.027 0.000 1.041 45 G CA 0.059 45.145 45.100 -0.024 0.000 0.807 45 G HN -0.124 8.156 8.290 -0.017 0.000 0.502 46 N N -1.294 117.389 118.700 -0.028 0.000 2.511 46 N HA 0.045 4.770 4.740 -0.025 0.000 0.190 46 N C -0.979 174.508 175.510 -0.038 0.000 1.037 46 N CA 0.935 53.968 53.050 -0.027 0.000 0.895 46 N CB 0.965 39.440 38.487 -0.020 0.000 1.149 46 N HN 0.029 8.377 8.380 -0.026 0.017 0.437 47 S N -3.353 112.319 115.700 -0.047 0.000 2.582 47 S HA 0.116 4.535 4.470 -0.085 0.000 0.296 47 S C -1.027 173.524 174.600 -0.082 0.000 1.118 47 S CA 0.128 58.287 58.200 -0.068 0.000 0.947 47 S CB 0.743 63.913 63.200 -0.050 0.000 1.131 47 S HN -0.667 7.619 8.310 -0.040 0.000 0.453 48 K N 7.490 127.798 120.400 -0.153 0.000 2.005 48 K HA 0.010 4.280 4.320 -0.083 0.000 0.206 48 K C 1.024 177.557 176.600 -0.112 0.000 1.044 48 K CA 0.496 56.675 56.287 -0.179 0.000 0.942 48 K CB 0.799 33.042 32.500 -0.427 0.000 0.727 48 K HN 0.629 8.764 8.250 -0.193 0.000 0.439 49 G N -5.363 103.334 108.800 -0.171 0.000 3.468 49 G HA2 -0.119 3.839 3.960 -0.002 0.000 0.219 49 G HA3 -0.119 3.915 3.960 0.123 0.000 0.219 49 G C -1.904 173.041 174.900 0.075 0.000 0.968 49 G CA 0.180 45.287 45.100 0.012 0.000 0.851 49 G HN -0.440 7.666 8.290 -0.306 0.000 0.524 50 Y N -1.906 118.425 120.300 0.052 0.000 2.524 50 Y HA 0.820 5.362 4.550 -0.140 -0.076 0.344 50 Y C -2.685 173.250 175.900 0.058 0.000 1.012 50 Y CA -3.755 54.346 58.100 0.001 0.000 1.068 50 Y CB 1.636 40.200 38.460 0.172 0.000 1.249 50 Y HN -0.809 7.066 8.280 -0.675 0.000 0.468 51 A N -1.296 121.551 122.820 0.045 0.000 2.485 51 A HA 0.341 4.809 4.320 0.247 0.000 0.292 51 A C -2.833 174.822 177.584 0.120 0.000 1.147 51 A CA -1.305 50.803 52.037 0.117 0.000 0.750 51 A CB 3.602 22.579 19.000 -0.038 0.000 1.331 51 A HN 0.873 8.808 8.150 -0.167 0.115 0.419 52 F N -2.289 117.656 119.950 -0.007 0.000 2.518 52 F HA 0.622 5.181 4.527 0.053 0.000 0.323 52 F C -1.603 174.161 175.800 -0.060 0.000 1.129 52 F CA -1.109 56.907 58.000 0.028 0.000 0.920 52 F CB 3.720 42.785 39.000 0.107 0.000 1.160 52 F HN 0.630 9.129 8.300 0.333 0.000 0.440 53 I N 1.196 121.772 120.570 0.010 0.000 2.686 53 I HA 0.318 4.454 4.170 -0.057 0.000 0.295 53 I C -2.352 173.760 176.117 -0.008 0.000 1.114 53 I CA -1.045 60.204 61.300 -0.085 0.000 1.038 53 I CB 4.601 42.406 38.000 -0.325 0.000 1.238 53 I HN 0.313 8.503 8.210 -0.033 0.000 0.420 54 N N 3.680 122.359 118.700 -0.034 0.000 2.342 54 N HA 0.337 5.141 4.740 0.106 0.000 0.293 54 N C -1.255 174.224 175.510 -0.052 0.000 1.026 54 N CA -0.678 52.388 53.050 0.026 0.000 0.857 54 N CB 2.572 41.080 38.487 0.035 0.000 1.256 54 N HN 0.248 8.580 8.380 -0.080 0.000 0.484 55 F N 1.657 121.585 119.950 -0.037 0.000 2.410 55 F HA 0.194 4.715 4.527 -0.011 0.000 0.324 55 F C 0.499 176.284 175.800 -0.025 0.000 1.093 55 F CA 0.139 58.125 58.000 -0.024 0.000 1.028 55 F CB 2.353 41.342 39.000 -0.018 0.000 1.309 55 F HN -0.574 7.904 8.300 0.297 0.000 0.499 56 A N 0.417 123.361 122.820 0.208 0.000 1.845 56 A HA -0.301 4.066 4.320 0.079 0.000 0.215 56 A C -0.939 176.710 177.584 0.109 0.000 1.195 56 A CA 2.833 54.945 52.037 0.125 0.000 0.616 56 A CB 0.153 19.229 19.000 0.127 0.000 0.832 56 A HN 0.265 8.588 8.150 0.289 0.000 0.443 57 S N -5.837 109.945 115.700 0.136 0.000 2.697 57 S HA 0.316 4.829 4.470 0.072 0.000 0.289 57 S C 0.534 175.191 174.600 0.095 0.000 1.149 57 S CA -1.446 56.827 58.200 0.122 0.000 0.850 57 S CB 2.871 66.183 63.200 0.187 0.000 1.151 57 S HN -0.606 7.817 8.310 0.188 0.000 0.491 58 F N 2.691 122.712 119.950 0.119 0.000 2.134 58 F HA -0.236 4.413 4.527 0.204 0.000 0.299 58 F C 1.893 177.741 175.800 0.080 0.000 1.097 58 F CA 3.855 61.938 58.000 0.138 0.000 1.264 58 F CB -0.552 38.516 39.000 0.114 0.000 1.001 58 F HN 0.470 9.126 8.300 0.594 0.000 0.479 59 D N -1.669 118.880 120.400 0.248 0.000 2.149 59 D HA -0.442 4.271 4.640 0.123 0.000 0.194 59 D C 1.425 177.743 176.300 0.029 0.000 1.001 59 D CA 3.441 57.516 54.000 0.125 0.000 0.849 59 D CB -0.313 40.552 40.800 0.108 0.000 0.939 59 D HN 0.359 8.905 8.370 0.293 0.000 0.449 60 A N -2.092 120.723 122.820 -0.008 0.000 1.872 60 A HA -0.260 3.983 4.320 -0.127 0.000 0.214 60 A C 1.840 179.085 177.584 -0.565 0.000 1.187 60 A CA 2.855 54.773 52.037 -0.199 0.000 0.614 60 A CB -0.344 18.649 19.000 -0.011 0.000 0.826 60 A HN -0.726 7.451 8.150 0.065 0.012 0.442 61 S N -0.940 114.492 115.700 -0.447 0.000 2.383 61 S HA -0.406 3.568 4.470 -0.828 0.000 0.229 61 S C 2.000 176.353 174.600 -0.413 0.000 1.030 61 S CA 3.700 61.596 58.200 -0.507 0.000 1.002 61 S CB -0.079 62.990 63.200 -0.218 0.000 0.829 61 S HN -0.626 7.496 8.310 -0.198 0.069 0.467 62 D N 2.341 122.644 120.400 -0.160 0.000 2.092 62 D HA -0.323 4.274 4.640 -0.071 0.000 0.193 62 D C 1.658 177.845 176.300 -0.188 0.000 0.994 62 D CA 3.451 57.399 54.000 -0.087 0.000 0.828 62 D CB -0.033 40.795 40.800 0.047 0.000 0.963 62 D HN 0.130 8.459 8.370 -0.046 0.014 0.450 63 A N -1.257 121.441 122.820 -0.202 0.000 1.884 63 A HA -0.392 3.858 4.320 -0.116 0.000 0.219 63 A C 1.857 179.191 177.584 -0.418 0.000 1.197 63 A CA 3.182 55.095 52.037 -0.206 0.000 0.637 63 A CB -0.861 18.078 19.000 -0.102 0.000 0.827 63 A HN -0.752 7.293 8.150 -0.175 0.000 0.450 64 A N -1.175 121.251 122.820 -0.657 0.000 1.834 64 A HA -0.361 3.134 4.320 -1.376 0.000 0.216 64 A C 2.065 179.339 177.584 -0.517 0.000 1.203 64 A CA 2.968 54.496 52.037 -0.849 0.000 0.621 64 A CB -0.742 17.835 19.000 -0.706 0.000 0.841 64 A HN -0.730 7.038 8.150 -0.636 0.000 0.446 65 I N -1.934 118.391 120.570 -0.408 0.000 2.462 65 I HA -0.453 3.561 4.170 -0.260 0.000 0.259 65 I C 2.155 178.148 176.117 -0.207 0.000 1.156 65 I CA 3.139 64.262 61.300 -0.294 0.000 1.417 65 I CB -0.364 37.434 38.000 -0.338 0.000 1.088 65 I HN -0.279 7.656 8.210 -0.460 0.000 0.442 66 E N -0.737 119.336 120.200 -0.212 0.000 2.042 66 E HA -0.166 4.128 4.350 -0.093 0.000 0.189 66 E C 0.526 177.048 176.600 -0.129 0.000 0.974 66 E CA 2.169 58.490 56.400 -0.132 0.000 0.806 66 E CB 0.488 30.129 29.700 -0.099 0.000 0.769 66 E HN -0.322 7.704 8.360 -0.269 0.172 0.451 67 A N -1.837 120.868 122.820 -0.192 0.000 1.909 67 A HA 0.030 4.312 4.320 -0.064 0.000 0.210 67 A C 1.817 179.285 177.584 -0.195 0.000 1.273 67 A CA 2.048 54.006 52.037 -0.131 0.000 0.654 67 A CB 0.734 19.730 19.000 -0.007 0.000 0.945 67 A HN 0.164 8.078 8.150 -0.286 0.065 0.471 68 M N -1.672 117.663 119.600 -0.442 0.000 2.192 68 M HA -0.344 3.954 4.480 -0.305 0.000 0.259 68 M C 0.719 176.888 176.300 -0.218 0.000 1.071 68 M CA 1.622 56.670 55.300 -0.419 0.000 1.082 68 M CB -0.631 31.554 32.600 -0.690 0.000 1.373 68 M HN -0.620 7.186 8.290 -0.714 0.056 0.408 69 N N -1.643 116.943 118.700 -0.190 0.000 2.484 69 N HA -0.313 4.447 4.740 -0.101 -0.080 0.295 69 N C 0.029 175.502 175.510 -0.062 0.000 1.240 69 N CA 1.259 54.242 53.050 -0.111 0.000 1.085 69 N CB -0.984 37.441 38.487 -0.104 0.000 1.465 69 N HN -0.538 7.667 8.380 -0.236 0.033 0.496 70 G N 5.011 113.787 108.800 -0.041 0.000 2.428 70 G HA2 -0.279 3.749 3.960 0.013 0.000 0.199 70 G HA3 -0.279 3.686 3.960 0.009 0.000 0.199 70 G C -0.342 174.578 174.900 0.033 0.000 1.005 70 G CA -0.359 44.742 45.100 0.003 0.000 0.671 70 G HN 0.066 8.306 8.290 -0.055 0.017 0.485 71 Q N 1.193 120.996 119.800 0.004 0.000 2.687 71 Q HA -0.330 4.050 4.340 0.067 0.000 0.341 71 Q C -0.361 175.684 176.000 0.075 0.000 1.074 71 Q CA 0.872 56.698 55.803 0.038 0.000 1.115 71 Q CB 0.073 28.809 28.738 -0.003 0.000 0.996 71 Q HN -0.541 7.531 8.270 -0.037 0.175 0.397 72 Y N 3.858 124.152 120.300 -0.011 0.000 2.730 72 Y HA -0.256 4.292 4.550 -0.003 0.000 0.354 72 Y C -0.720 175.180 175.900 0.001 0.000 1.139 72 Y CA 1.172 59.270 58.100 -0.004 0.000 1.516 72 Y CB -0.816 37.643 38.460 -0.002 0.000 1.204 72 Y HN 0.211 8.633 8.280 0.237 0.000 0.520 73 L N 6.211 127.334 121.223 -0.167 0.000 2.469 73 L HA 0.242 4.570 4.340 -0.020 0.000 0.253 73 L C 0.112 176.894 176.870 -0.147 0.000 1.143 73 L CA -1.588 53.193 54.840 -0.099 0.000 0.804 73 L CB 2.103 44.123 42.059 -0.066 0.000 1.214 73 L HN -0.024 8.051 8.230 -0.258 0.000 0.476 74 C N 2.807 122.073 119.300 -0.058 0.000 1.759 74 C HA -0.242 4.214 4.460 -0.006 0.000 0.462 74 C C -0.471 174.461 174.990 -0.096 0.000 1.412 74 C CA 1.597 60.590 59.018 -0.041 0.000 1.599 74 C CB -2.105 25.625 27.740 -0.016 0.000 2.952 74 C HN 0.238 8.454 8.230 -0.023 0.000 0.615 75 N N 3.071 121.707 118.700 -0.107 0.000 2.702 75 N HA -0.395 4.281 4.740 -0.106 0.000 0.255 75 N C -1.365 173.996 175.510 -0.249 0.000 0.983 75 N CA 1.434 54.404 53.050 -0.133 0.000 0.768 75 N CB -0.488 37.990 38.487 -0.014 0.000 0.918 75 N HN 0.335 8.696 8.380 -0.033 0.000 0.540 76 R N -3.207 117.021 120.500 -0.454 0.000 3.072 76 R HA 0.285 4.453 4.340 -0.288 0.000 0.293 76 R C -3.093 172.973 176.300 -0.391 0.000 1.210 76 R CA -1.698 54.202 56.100 -0.334 0.000 1.121 76 R CB 2.323 32.528 30.300 -0.159 0.000 1.286 76 R HN 0.215 8.010 8.270 -0.632 0.095 0.393 77 P HA 0.083 4.366 4.420 -0.228 0.000 0.269 77 P C -0.341 176.901 177.300 -0.096 0.000 1.263 77 P CA -0.316 62.661 63.100 -0.204 0.000 0.813 77 P CB -0.643 31.025 31.700 -0.053 0.000 0.868 78 I N -0.511 120.012 120.570 -0.078 0.000 2.945 78 I HA 0.613 4.952 4.170 -0.057 -0.202 0.292 78 I C -0.660 175.430 176.117 -0.045 0.000 1.093 78 I CA -1.329 59.941 61.300 -0.050 0.000 1.336 78 I CB 1.550 39.544 38.000 -0.011 0.000 1.435 78 I HN -0.585 7.573 8.210 -0.087 0.000 0.593 79 T N -1.380 113.136 114.554 -0.062 0.000 3.050 79 T HA 0.314 4.636 4.350 -0.046 0.000 0.310 79 T C -1.080 173.569 174.700 -0.086 0.000 0.978 79 T CA -1.163 60.903 62.100 -0.055 0.000 1.013 79 T CB 1.823 70.681 68.868 -0.018 0.000 1.000 79 T HN -0.332 7.855 8.240 -0.090 0.000 0.447 80 V N 7.696 127.563 119.914 -0.079 0.000 2.407 80 V HA 0.521 4.760 4.120 -0.106 -0.183 0.278 80 V C -0.304 175.741 176.094 -0.082 0.000 1.037 80 V CA -0.486 61.757 62.300 -0.094 0.000 0.900 80 V CB 1.241 32.991 31.823 -0.121 0.000 0.983 80 V HN 0.450 8.590 8.190 -0.082 0.000 0.459 81 S N 6.843 122.526 115.700 -0.028 0.000 2.614 81 S HA 0.312 4.754 4.470 -0.045 0.000 0.275 81 S C -0.734 173.900 174.600 0.057 0.000 1.161 81 S CA -0.855 57.358 58.200 0.021 0.000 0.969 81 S CB 2.698 65.967 63.200 0.114 0.000 1.059 81 S HN 0.123 8.425 8.310 -0.012 0.000 0.482 82 Y N 7.044 127.374 120.300 0.049 0.000 2.954 82 Y HA -0.351 4.238 4.550 0.064 0.000 0.351 82 Y C 1.275 177.219 175.900 0.072 0.000 1.282 82 Y CA 2.970 61.107 58.100 0.062 0.000 1.614 82 Y CB -1.066 37.434 38.460 0.066 0.000 1.183 82 Y HN 0.528 8.803 8.280 -0.008 0.000 0.566 83 A N 6.205 129.191 122.820 0.277 0.000 1.873 83 A HA -0.278 4.139 4.320 0.162 0.000 0.218 83 A C -0.663 177.084 177.584 0.272 0.000 1.193 83 A CA 2.156 54.338 52.037 0.242 0.000 0.629 83 A CB 0.624 19.799 19.000 0.291 0.000 0.826 83 A HN 0.150 8.468 8.150 0.280 0.000 0.447 84 F N -3.211 116.828 119.950 0.147 0.000 2.608 84 F HA 0.104 4.673 4.527 0.070 0.000 0.309 84 F C -1.571 174.273 175.800 0.073 0.000 1.103 84 F CA -0.022 58.034 58.000 0.093 0.000 0.954 84 F CB 2.991 42.038 39.000 0.078 0.000 1.267 84 F HN -0.366 8.165 8.300 0.384 0.000 0.444 85 K N 4.863 125.263 120.400 -0.000 0.000 2.464 85 K HA 0.166 4.562 4.320 0.125 0.000 0.253 85 K C -1.320 175.317 176.600 0.062 0.000 0.933 85 K CA -0.362 55.949 56.287 0.040 0.000 0.801 85 K CB 2.174 34.621 32.500 -0.089 0.000 1.271 85 K HN 0.049 7.968 8.250 -0.552 0.000 0.430 86 K N 4.393 124.860 120.400 0.111 0.000 2.293 86 K HA 0.153 4.556 4.320 0.138 0.000 0.267 86 K C -0.469 176.144 176.600 0.022 0.000 1.010 86 K CA -0.979 55.371 56.287 0.105 0.000 0.875 86 K CB 0.885 33.459 32.500 0.124 0.000 1.106 86 K HN 0.294 8.598 8.250 0.090 0.000 0.450 87 D N 4.395 124.799 120.400 0.006 0.000 2.581 87 D HA -0.179 4.444 4.640 -0.028 0.000 0.238 87 D C -0.278 176.015 176.300 -0.012 0.000 1.145 87 D CA 0.661 54.653 54.000 -0.013 0.000 0.866 87 D CB 0.238 41.031 40.800 -0.012 0.000 1.151 87 D HN 0.231 8.610 8.370 0.015 0.000 0.500 88 S N 1.559 117.243 115.700 -0.026 0.000 2.669 88 S HA 0.076 4.533 4.470 -0.023 0.000 0.270 88 S C -0.894 173.693 174.600 -0.022 0.000 1.225 88 S CA -0.296 57.887 58.200 -0.028 0.000 0.991 88 S CB 1.137 64.311 63.200 -0.045 0.000 0.987 88 S HN -0.181 8.109 8.310 -0.033 0.000 0.552 89 K N 1.645 122.032 120.400 -0.021 0.000 2.172 89 K HA 0.052 4.364 4.320 -0.015 0.000 0.276 89 K C 0.173 176.761 176.600 -0.019 0.000 1.013 89 K CA -0.206 56.071 56.287 -0.017 0.000 0.913 89 K CB -0.061 32.430 32.500 -0.014 0.000 1.055 89 K HN 0.197 8.433 8.250 -0.024 0.000 0.461 90 G N 3.799 112.590 108.800 -0.017 0.000 2.482 90 G HA2 -0.055 3.896 3.960 -0.015 0.000 0.201 90 G HA3 -0.055 3.894 3.960 -0.019 0.000 0.201 90 G C -0.230 174.661 174.900 -0.014 0.000 3.137 90 G CA -0.443 44.647 45.100 -0.016 0.000 0.798 90 G HN 0.025 8.306 8.290 -0.014 0.000 0.493 91 S N 0.700 116.393 115.700 -0.012 0.000 2.345 91 S HA -0.181 4.282 4.470 -0.011 0.000 0.219 91 S C 1.046 175.641 174.600 -0.010 0.000 1.031 91 S CA 0.921 59.115 58.200 -0.010 0.000 0.984 91 S CB 0.106 63.301 63.200 -0.009 0.000 0.874 91 S HN 0.135 8.438 8.310 -0.011 0.000 0.451 92 G N 1.330 110.125 108.800 -0.009 0.000 2.674 92 G HA2 -0.141 3.813 3.960 -0.009 0.000 0.686 92 G HA3 -0.141 3.814 3.960 -0.009 0.000 0.686 92 G C -3.006 171.890 174.900 -0.007 0.000 1.195 92 G CA -0.974 44.121 45.100 -0.009 0.000 0.776 92 G HN -0.399 7.886 8.290 -0.009 0.000 0.654 93 P HA 0.027 4.443 4.420 -0.006 0.000 0.269 93 P C -1.222 176.075 177.300 -0.005 0.000 1.263 93 P CA -0.131 62.965 63.100 -0.006 0.000 0.813 93 P CB 0.195 31.892 31.700 -0.006 0.000 0.868 94 S N 3.130 118.827 115.700 -0.005 0.000 2.568 94 S HA 0.236 4.703 4.470 -0.005 0.000 0.293 94 S C -0.146 174.452 174.600 -0.004 0.000 1.089 94 S CA -0.278 57.919 58.200 -0.005 0.000 0.945 94 S CB 2.261 65.458 63.200 -0.005 0.000 1.077 94 S HN 0.163 8.470 8.310 -0.005 0.000 0.485 95 S N 2.681 118.379 115.700 -0.004 0.000 2.691 95 S HA 0.130 4.598 4.470 -0.003 0.000 0.241 95 S C 0.446 175.044 174.600 -0.003 0.000 1.077 95 S CA 0.081 58.279 58.200 -0.003 0.000 0.900 95 S CB 0.458 63.656 63.200 -0.003 0.000 0.805 95 S HN 0.379 8.687 8.310 -0.004 0.000 0.529 96 G N 0.000 108.798 108.800 -0.003 0.000 5.446 96 G HA2 0.000 nan 3.960 nan 0.000 0.244 96 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 96 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 96 G HN 0.000 8.288 8.290 -0.003 0.000 0.925