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 1meu_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQVTLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PFNVIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.327 177.300 0.045 0.000 1.155 1 P CA 0.000 63.133 63.100 0.055 0.000 0.800 1 P CB 0.000 31.733 31.700 0.055 0.000 0.726 2 Q N 0.012 119.838 119.800 0.044 0.000 2.312 2 Q HA 0.218 nan 4.340 nan 0.000 0.236 2 Q C -0.485 175.545 176.000 0.049 0.000 0.965 2 Q CA -0.443 55.386 55.803 0.044 0.000 0.894 2 Q CB 0.839 29.607 28.738 0.050 0.000 1.225 2 Q HN 0.014 8.310 8.270 0.045 0.000 0.478 3 V N 1.792 121.734 119.914 0.047 0.000 2.447 3 V HA 0.207 nan 4.120 nan 0.000 0.292 3 V C 0.129 176.256 176.094 0.055 0.000 1.021 3 V CA -0.962 61.368 62.300 0.050 0.000 0.850 3 V CB 0.463 32.306 31.823 0.032 0.000 1.005 3 V HN 0.108 8.323 8.190 0.040 0.000 0.426 4 T N 2.316 116.929 114.554 0.099 0.000 2.816 4 T HA 0.251 nan 4.350 nan 0.000 0.282 4 T C 0.597 175.314 174.700 0.027 0.000 0.993 4 T CA -1.252 60.912 62.100 0.107 0.000 0.994 4 T CB 1.335 70.392 68.868 0.316 0.000 1.025 4 T HN 0.059 8.370 8.240 0.118 0.000 0.529 5 L N -0.317 120.797 121.223 -0.182 0.000 2.872 5 L HA 0.249 nan 4.340 nan 0.000 0.245 5 L C -0.134 176.551 176.870 -0.308 0.000 1.211 5 L CA 0.118 54.823 54.840 -0.225 0.000 1.013 5 L CB -0.508 41.397 42.059 -0.257 0.000 1.326 5 L HN 0.521 8.562 8.230 -0.315 0.000 0.525 6 W N -0.862 120.428 121.300 -0.017 0.000 2.519 6 W HA -0.166 nan 4.660 nan 0.000 0.266 6 W C 0.357 176.861 176.519 -0.025 0.000 1.253 6 W CA 0.681 58.014 57.345 -0.020 0.000 1.274 6 W CB 0.101 29.553 29.460 -0.014 0.000 1.114 6 W HN 0.172 8.326 8.180 0.101 0.087 0.596 7 Q N -1.697 118.197 119.800 0.157 0.000 2.416 7 Q HA 0.255 nan 4.340 nan 0.000 0.279 7 Q C -1.085 174.920 176.000 0.008 0.000 1.101 7 Q CA -1.866 53.982 55.803 0.076 0.000 0.830 7 Q CB 1.898 30.688 28.738 0.086 0.000 1.402 7 Q HN -0.654 7.667 8.270 0.138 0.032 0.445 8 R N 0.964 121.448 120.500 -0.026 0.000 2.502 8 R HA 0.029 nan 4.340 nan 0.000 0.292 8 R C -1.500 174.785 176.300 -0.025 0.000 0.998 8 R CA -0.924 55.141 56.100 -0.059 0.000 1.056 8 R CB -0.332 29.896 30.300 -0.120 0.000 0.939 8 R HN 0.341 8.597 8.270 -0.023 0.000 0.411 9 P HA 0.138 nan 4.420 nan 0.000 0.266 9 P C -2.004 175.317 177.300 0.035 0.000 1.586 9 P CA -0.337 62.769 63.100 0.010 0.000 1.088 9 P CB -0.278 31.423 31.700 0.001 0.000 1.584 10 L N 3.423 124.675 121.223 0.049 0.000 2.334 10 L HA 0.745 nan 4.340 nan 0.000 0.275 10 L C -0.935 175.984 176.870 0.082 0.000 1.036 10 L CA -1.105 53.793 54.840 0.096 0.000 0.807 10 L CB 2.094 44.217 42.059 0.108 0.000 1.231 10 L HN -0.459 7.795 8.230 0.040 0.000 0.438 11 V N 2.792 122.761 119.914 0.091 0.000 3.007 11 V HA 0.345 nan 4.120 nan 0.000 0.311 11 V C -1.332 174.795 176.094 0.056 0.000 1.120 11 V CA -1.543 60.796 62.300 0.065 0.000 0.980 11 V CB 5.151 37.006 31.823 0.054 0.000 1.033 11 V HN 0.865 9.013 8.190 0.117 0.112 0.429 12 T N 7.440 122.021 114.554 0.045 0.000 2.794 12 T HA 0.471 nan 4.350 nan 0.000 0.296 12 T C -0.675 174.038 174.700 0.022 0.000 0.949 12 T CA 1.063 63.180 62.100 0.028 0.000 1.101 12 T CB -0.702 68.183 68.868 0.027 0.000 0.905 12 T HN 0.247 8.516 8.240 0.049 0.000 0.516 13 I N 0.443 121.014 120.570 0.001 0.000 2.562 13 I HA 1.010 nan 4.170 nan 0.000 0.301 13 I C -2.305 173.803 176.117 -0.016 0.000 1.003 13 I CA -2.448 58.849 61.300 -0.006 0.000 1.127 13 I CB 2.456 40.441 38.000 -0.024 0.000 1.304 13 I HN 1.039 9.134 8.210 -0.010 0.109 0.446 14 K N 3.615 124.007 120.400 -0.012 0.000 2.292 14 K HA 0.831 nan 4.320 nan 0.000 0.257 14 K C -1.921 174.662 176.600 -0.027 0.000 0.940 14 K CA -1.245 55.030 56.287 -0.020 0.000 0.811 14 K CB 2.793 35.286 32.500 -0.012 0.000 1.120 14 K HN 0.651 8.792 8.250 -0.002 0.108 0.428 15 I N 3.257 123.801 120.570 -0.042 0.000 2.752 15 I HA 0.416 nan 4.170 nan 0.000 0.295 15 I C -0.308 175.772 176.117 -0.061 0.000 1.219 15 I CA -0.763 60.504 61.300 -0.054 0.000 1.030 15 I CB 2.854 40.807 38.000 -0.078 0.000 1.259 15 I HN 0.764 8.946 8.210 -0.047 0.000 0.423 16 G N 6.683 115.448 108.800 -0.059 0.000 2.225 16 G HA2 -0.470 nan 3.960 nan 0.000 0.267 16 G HA3 -0.470 nan 3.960 nan 0.000 0.267 16 G C 0.345 175.217 174.900 -0.047 0.000 1.024 16 G CA 1.022 46.084 45.100 -0.064 0.000 0.784 16 G HN 0.985 9.244 8.290 -0.051 0.000 0.507 17 G N -3.042 105.737 108.800 -0.035 0.000 2.179 17 G HA2 -0.491 nan 3.960 nan 0.000 0.260 17 G HA3 -0.491 nan 3.960 nan 0.000 0.260 17 G C -0.356 174.526 174.900 -0.030 0.000 0.977 17 G CA 0.037 45.121 45.100 -0.027 0.000 0.641 17 G HN 0.267 8.508 8.290 -0.033 0.029 0.533 18 Q N -0.691 119.085 119.800 -0.040 0.000 2.348 18 Q HA 0.276 nan 4.340 nan 0.000 0.271 18 Q C -1.173 174.802 176.000 -0.041 0.000 1.067 18 Q CA -1.770 54.008 55.803 -0.041 0.000 0.839 18 Q CB 2.908 31.614 28.738 -0.053 0.000 1.354 18 Q HN 0.207 8.267 8.270 -0.048 0.182 0.447 19 L N 1.581 122.783 121.223 -0.035 0.000 2.295 19 L HA 0.553 nan 4.340 nan 0.000 0.285 19 L C -0.342 176.504 176.870 -0.041 0.000 1.035 19 L CA -0.365 54.457 54.840 -0.031 0.000 0.806 19 L CB 1.006 43.053 42.059 -0.019 0.000 1.214 19 L HN 0.245 8.455 8.230 -0.033 0.000 0.426 20 K N 1.816 122.188 120.400 -0.047 0.000 2.495 20 K HA 0.426 nan 4.320 nan 0.000 0.268 20 K C -2.213 174.355 176.600 -0.054 0.000 1.008 20 K CA -1.772 54.474 56.287 -0.068 0.000 0.882 20 K CB 4.717 37.151 32.500 -0.110 0.000 1.443 20 K HN 0.818 9.045 8.250 -0.039 0.000 0.447 21 E N -0.896 119.263 120.200 -0.068 0.000 2.212 21 E HA 0.771 nan 4.350 nan 0.000 0.270 21 E C -1.531 175.007 176.600 -0.102 0.000 0.956 21 E CA -1.226 55.169 56.400 -0.010 0.000 0.825 21 E CB 3.107 32.868 29.700 0.101 0.000 1.167 21 E HN 0.298 8.592 8.360 -0.111 0.000 0.400 22 A N 0.391 123.230 122.820 0.032 0.000 2.574 22 A HA 0.580 nan 4.320 nan 0.000 0.297 22 A C -2.800 174.924 177.584 0.233 0.000 1.062 22 A CA -0.725 51.326 52.037 0.023 0.000 0.686 22 A CB 3.703 22.680 19.000 -0.037 0.000 1.285 22 A HN 0.873 8.977 8.150 0.090 0.100 0.403 23 L N 0.880 122.307 121.223 0.339 0.000 2.275 23 L HA 0.810 nan 4.340 nan 0.000 0.288 23 L C -1.749 175.192 176.870 0.120 0.000 1.046 23 L CA -1.534 53.465 54.840 0.263 0.000 0.805 23 L CB 2.597 44.857 42.059 0.336 0.000 1.193 23 L HN 0.213 8.620 8.230 0.295 0.000 0.426 24 L N 7.443 128.707 121.223 0.069 0.000 2.361 24 L HA 0.247 nan 4.340 nan 0.000 0.278 24 L C -0.681 176.201 176.870 0.019 0.000 1.113 24 L CA 0.390 55.248 54.840 0.031 0.000 0.849 24 L CB -0.325 41.744 42.059 0.016 0.000 1.155 24 L HN 0.477 8.747 8.230 0.066 0.000 0.452 25 D N 6.374 126.781 120.400 0.013 0.000 2.363 25 D HA 0.229 nan 4.640 nan 0.000 0.258 25 D C 0.597 176.894 176.300 -0.005 0.000 1.259 25 D CA -0.814 53.189 54.000 0.005 0.000 0.921 25 D CB 1.494 42.306 40.800 0.019 0.000 1.201 25 D HN 0.219 8.597 8.370 0.013 0.000 0.524 26 T N 0.236 114.783 114.554 -0.012 0.000 2.881 26 T HA -0.150 nan 4.350 nan 0.000 0.270 26 T C 1.421 176.112 174.700 -0.015 0.000 1.068 26 T CA 2.262 64.355 62.100 -0.012 0.000 1.131 26 T CB -0.304 68.555 68.868 -0.013 0.000 0.871 26 T HN 0.425 8.655 8.240 -0.016 0.000 0.479 27 G N 1.165 109.952 108.800 -0.021 0.000 2.848 27 G HA2 -0.026 nan 3.960 nan 0.000 0.208 27 G HA3 -0.026 nan 3.960 nan 0.000 0.208 27 G C -1.480 173.407 174.900 -0.021 0.000 1.152 27 G CA -0.268 44.817 45.100 -0.024 0.000 0.789 27 G HN -0.462 7.936 8.290 -0.022 -0.121 0.531 28 A N -0.082 122.730 122.820 -0.015 0.000 2.330 28 A HA 0.371 nan 4.320 nan 0.000 0.327 28 A C -0.936 176.642 177.584 -0.010 0.000 1.155 28 A CA -1.390 50.638 52.037 -0.014 0.000 0.803 28 A CB 1.869 20.865 19.000 -0.007 0.000 1.208 28 A HN -0.585 7.482 8.150 -0.011 0.077 0.477 29 D N 2.334 122.728 120.400 -0.011 0.000 2.213 29 D HA -0.122 nan 4.640 nan 0.000 0.205 29 D C -0.321 175.979 176.300 0.001 0.000 0.961 29 D CA 2.690 56.688 54.000 -0.004 0.000 0.853 29 D CB 0.631 41.430 40.800 -0.003 0.000 0.967 29 D HN 0.576 8.936 8.370 -0.016 0.000 0.496 30 D N -2.881 117.519 120.400 0.001 0.000 2.450 30 D HA 0.319 nan 4.640 nan 0.000 0.238 30 D C -0.921 175.382 176.300 0.004 0.000 1.020 30 D CA -1.008 52.997 54.000 0.008 0.000 1.010 30 D CB 3.128 43.936 40.800 0.013 0.000 1.342 30 D HN -0.515 7.853 8.370 -0.004 0.000 0.530 31 T N 1.877 116.434 114.554 0.006 0.000 2.837 31 T HA 0.290 nan 4.350 nan 0.000 0.285 31 T C -1.149 173.549 174.700 -0.005 0.000 0.984 31 T CA 0.045 62.144 62.100 -0.002 0.000 1.049 31 T CB 1.172 70.038 68.868 -0.004 0.000 0.947 31 T HN 0.404 8.652 8.240 0.013 0.000 0.472 32 V N 6.190 126.094 119.914 -0.016 0.000 2.569 32 V HA 0.749 nan 4.120 nan 0.000 0.301 32 V C -1.785 174.278 176.094 -0.053 0.000 1.044 32 V CA -0.307 61.980 62.300 -0.022 0.000 0.874 32 V CB 1.899 33.714 31.823 -0.013 0.000 1.002 32 V HN 0.653 8.832 8.190 -0.019 0.000 0.424 33 L N 5.336 126.518 121.223 -0.069 0.000 2.346 33 L HA 0.732 nan 4.340 nan 0.000 0.274 33 L C -0.581 176.224 176.870 -0.108 0.000 1.007 33 L CA -1.728 53.045 54.840 -0.112 0.000 0.818 33 L CB 2.767 44.752 42.059 -0.123 0.000 1.284 33 L HN 1.045 9.243 8.230 -0.054 0.000 0.424 34 E N 2.577 122.697 120.200 -0.133 0.000 2.458 34 E HA -0.254 nan 4.350 nan 0.000 0.264 34 E C -0.712 175.822 176.600 -0.109 0.000 1.097 34 E CA 0.416 56.749 56.400 -0.111 0.000 0.973 34 E CB 0.434 30.058 29.700 -0.127 0.000 0.963 34 E HN 0.505 9.213 8.360 -0.177 -0.453 0.451 35 E N 2.010 122.155 120.200 -0.092 0.000 2.529 35 E HA -0.182 nan 4.350 nan 0.000 0.259 35 E C -1.439 175.095 176.600 -0.110 0.000 0.966 35 E CA 1.221 57.561 56.400 -0.100 0.000 0.937 35 E CB 0.455 30.106 29.700 -0.081 0.000 0.923 35 E HN 0.175 8.489 8.360 -0.077 0.000 0.468 36 M N 4.151 123.670 119.600 -0.135 0.000 2.520 36 M HA 0.147 nan 4.480 nan 0.000 0.280 36 M C -1.430 174.775 176.300 -0.158 0.000 1.232 36 M CA -0.776 54.440 55.300 -0.139 0.000 0.892 36 M CB 3.296 35.799 32.600 -0.162 0.000 1.728 36 M HN -0.278 7.919 8.290 -0.155 0.000 0.475 37 S N 4.391 120.016 115.700 -0.124 0.000 2.465 37 S HA 0.116 nan 4.470 nan 0.000 0.280 37 S C -0.482 174.023 174.600 -0.159 0.000 1.232 37 S CA 0.530 58.664 58.200 -0.110 0.000 1.066 37 S CB 0.091 63.251 63.200 -0.066 0.000 0.929 37 S HN 0.291 8.538 8.310 -0.104 0.000 0.494 38 L N 4.600 125.700 121.223 -0.205 0.000 2.381 38 L HA 0.402 nan 4.340 nan 0.000 0.268 38 L C -1.881 174.970 176.870 -0.031 0.000 0.997 38 L CA -3.589 51.096 54.840 -0.258 0.000 0.818 38 L CB 2.555 44.146 42.059 -0.780 0.000 1.310 38 L HN 0.153 8.292 8.230 -0.151 0.000 0.416 39 P HA 0.245 nan 4.420 nan 0.000 0.286 39 P C -0.883 176.592 177.300 0.291 0.000 1.269 39 P CA -0.517 62.666 63.100 0.139 0.000 0.787 39 P CB 0.446 32.195 31.700 0.081 0.000 0.920 40 G N 1.507 110.524 108.800 0.362 0.000 2.302 40 G HA2 -0.122 nan 3.960 nan 0.000 0.276 40 G HA3 -0.122 nan 3.960 nan 0.000 0.276 40 G C -2.285 172.808 174.900 0.322 0.000 1.316 40 G CA -0.662 44.626 45.100 0.314 0.000 0.988 40 G HN -0.124 8.359 8.290 0.322 0.000 0.479 41 R N 0.273 120.847 120.500 0.124 0.000 2.582 41 R HA 0.159 nan 4.340 nan 0.000 0.271 41 R C -1.289 174.908 176.300 -0.172 0.000 1.078 41 R CA -0.277 55.755 56.100 -0.113 0.000 1.127 41 R CB 0.931 31.167 30.300 -0.106 0.000 1.038 41 R HN 0.160 8.509 8.270 0.132 0.000 0.500 42 W N -1.233 119.819 121.300 -0.413 0.000 3.153 42 W HA 0.264 nan 4.660 nan 0.000 0.316 42 W C -2.353 173.993 176.519 -0.288 0.000 1.255 42 W CA -1.339 55.654 57.345 -0.585 0.000 1.192 42 W CB 1.453 30.223 29.460 -1.150 0.000 1.400 42 W HN -0.068 7.594 8.180 -0.863 0.000 0.568 43 K N 0.027 120.458 120.400 0.052 0.000 2.345 43 K HA 0.564 nan 4.320 nan 0.000 0.255 43 K C -1.883 174.834 176.600 0.194 0.000 0.934 43 K CA -3.188 53.117 56.287 0.029 0.000 0.801 43 K CB 1.999 34.490 32.500 -0.016 0.000 1.137 43 K HN 0.402 8.700 8.250 0.080 0.000 0.424 44 P HA 0.471 nan 4.420 nan 0.000 0.276 44 P C -1.569 175.808 177.300 0.128 0.000 1.252 44 P CA -0.621 62.615 63.100 0.227 0.000 0.802 44 P CB 0.581 32.419 31.700 0.231 0.000 1.035 45 K N -3.462 117.009 120.400 0.118 0.000 2.672 45 K HA 0.240 nan 4.320 nan 0.000 0.295 45 K C -2.276 174.391 176.600 0.111 0.000 1.042 45 K CA -0.961 55.386 56.287 0.099 0.000 0.869 45 K CB 2.057 34.611 32.500 0.089 0.000 1.541 45 K HN 0.585 8.910 8.250 0.125 0.000 0.396 46 M N 0.518 120.199 119.600 0.134 0.000 2.472 46 M HA 0.706 nan 4.480 nan 0.000 0.331 46 M C -1.306 175.116 176.300 0.203 0.000 1.170 46 M CA -1.256 54.167 55.300 0.206 0.000 1.009 46 M CB 2.048 34.829 32.600 0.301 0.000 1.672 46 M HN -0.017 8.349 8.290 0.127 0.000 0.453 47 I N -3.192 117.466 120.570 0.147 0.000 2.646 47 I HA 0.541 nan 4.170 nan 0.000 0.299 47 I C -2.182 173.751 176.117 -0.306 0.000 1.036 47 I CA -2.570 58.722 61.300 -0.013 0.000 1.074 47 I CB 3.718 41.694 38.000 -0.039 0.000 1.258 47 I HN 0.839 9.038 8.210 0.157 0.105 0.430 48 G N 1.831 110.163 108.800 -0.779 0.000 2.412 48 G HA2 0.644 nan 3.960 nan 0.000 0.318 48 G HA3 0.644 nan 3.960 nan 0.000 0.318 48 G C -1.074 173.506 174.900 -0.534 0.000 1.146 48 G CA -0.915 43.407 45.100 -1.296 0.000 0.882 48 G HN 0.209 8.209 8.290 -0.485 0.000 0.501 49 G N -0.876 107.695 108.800 -0.382 0.000 3.222 49 G HA2 0.525 nan 3.960 nan 0.000 0.263 49 G HA3 0.525 nan 3.960 nan 0.000 0.263 49 G C -0.616 174.194 174.900 -0.149 0.000 1.312 49 G CA -1.501 43.479 45.100 -0.200 0.000 0.934 49 G HN 0.281 8.324 8.290 -0.412 0.000 0.577 50 I N 0.956 121.473 120.570 -0.088 0.000 2.471 50 I HA -0.207 nan 4.170 nan 0.000 0.294 50 I C 0.093 176.187 176.117 -0.038 0.000 1.123 50 I CA 1.706 62.973 61.300 -0.054 0.000 1.336 50 I CB -1.472 36.504 38.000 -0.040 0.000 1.430 50 I HN 0.304 8.467 8.210 -0.078 0.000 0.533 51 G N 6.873 115.658 108.800 -0.026 0.000 2.613 51 G HA2 -0.115 nan 3.960 nan 0.000 0.199 51 G HA3 -0.115 nan 3.960 nan 0.000 0.199 51 G C -0.994 173.925 174.900 0.031 0.000 0.991 51 G CA -0.512 44.590 45.100 0.002 0.000 0.756 51 G HN 0.340 8.610 8.290 -0.032 0.000 0.515 52 G N -0.336 108.480 108.800 0.027 0.000 2.298 52 G HA2 -0.127 nan 3.960 nan 0.000 0.309 52 G HA3 -0.127 nan 3.960 nan 0.000 0.309 52 G C -2.987 171.973 174.900 0.101 0.000 1.279 52 G CA -0.413 44.781 45.100 0.156 0.000 1.042 52 G HN -0.669 7.592 8.290 -0.048 0.000 0.480 53 F N 0.344 120.299 119.950 0.009 0.000 2.522 53 F HA 0.791 nan 4.527 nan 0.000 0.324 53 F C -0.250 175.557 175.800 0.011 0.000 1.077 53 F CA -1.282 56.725 58.000 0.010 0.000 0.944 53 F CB 3.319 42.326 39.000 0.011 0.000 1.175 53 F HN -0.040 8.470 8.300 0.350 0.000 0.468 54 I N -1.857 118.803 120.570 0.149 0.000 2.648 54 I HA 0.474 nan 4.170 nan 0.000 0.304 54 I C -1.895 174.302 176.117 0.133 0.000 1.009 54 I CA -1.881 59.489 61.300 0.117 0.000 1.114 54 I CB 3.378 41.409 38.000 0.053 0.000 1.293 54 I HN 1.084 9.238 8.210 0.084 0.107 0.449 55 K N 3.666 124.125 120.400 0.099 0.000 2.227 55 K HA 0.335 nan 4.320 nan 0.000 0.280 55 K C -1.645 174.990 176.600 0.058 0.000 1.041 55 K CA -0.204 56.134 56.287 0.086 0.000 0.905 55 K CB 1.036 33.581 32.500 0.074 0.000 1.068 55 K HN 0.066 8.364 8.250 0.080 0.000 0.470 56 V N 5.883 125.835 119.914 0.064 0.000 3.078 56 V HA 0.588 nan 4.120 nan 0.000 0.311 56 V C -2.119 174.009 176.094 0.057 0.000 1.138 56 V CA -2.053 60.271 62.300 0.041 0.000 1.007 56 V CB 5.363 37.216 31.823 0.049 0.000 1.045 56 V HN 1.012 9.148 8.190 0.085 0.105 0.432 57 R N 1.452 121.965 120.500 0.021 0.000 2.346 57 R HA 0.608 nan 4.340 nan 0.000 0.311 57 R C -1.652 174.737 176.300 0.148 0.000 0.983 57 R CA -1.754 54.383 56.100 0.061 0.000 0.880 57 R CB 1.544 31.702 30.300 -0.237 0.000 1.100 57 R HN 0.903 9.059 8.270 -0.002 0.113 0.453 58 Q N 3.720 123.615 119.800 0.159 0.000 2.271 58 Q HA 0.588 nan 4.340 nan 0.000 0.258 58 Q C -1.349 174.723 176.000 0.120 0.000 0.936 58 Q CA -1.207 54.695 55.803 0.165 0.000 0.909 58 Q CB 2.051 30.858 28.738 0.115 0.000 1.253 58 Q HN 0.921 9.179 8.270 0.186 0.123 0.440 59 Y N 4.916 125.282 120.300 0.109 0.000 2.341 59 Y HA 0.244 nan 4.550 nan 0.000 0.338 59 Y C -1.525 174.417 175.900 0.071 0.000 0.965 59 Y CA -0.926 57.243 58.100 0.115 0.000 1.108 59 Y CB 2.413 40.922 38.460 0.081 0.000 1.180 59 Y HN 0.864 9.382 8.280 0.398 0.000 0.458 60 D N 4.015 124.529 120.400 0.190 0.000 2.340 60 D HA 0.123 nan 4.640 nan 0.000 0.251 60 D C -0.564 175.810 176.300 0.123 0.000 1.080 60 D CA -0.039 54.036 54.000 0.124 0.000 0.971 60 D CB 1.005 41.852 40.800 0.077 0.000 1.137 60 D HN 0.047 8.513 8.370 0.160 0.000 0.475 61 Q N -4.346 115.505 119.800 0.085 0.000 2.502 61 Q HA -0.310 nan 4.340 nan 0.000 0.273 61 Q C -0.973 175.067 176.000 0.067 0.000 1.127 61 Q CA 0.867 56.711 55.803 0.068 0.000 0.952 61 Q CB -1.555 27.220 28.738 0.062 0.000 1.333 61 Q HN 0.356 8.585 8.270 0.074 0.086 0.494 62 I N -0.614 119.995 120.570 0.066 0.000 2.342 62 I HA 0.010 nan 4.170 nan 0.000 0.291 62 I C -0.207 175.920 176.117 0.017 0.000 1.010 62 I CA -2.309 59.014 61.300 0.037 0.000 1.308 62 I CB 0.020 38.032 38.000 0.019 0.000 1.400 62 I HN 0.448 8.584 8.210 0.071 0.116 0.488 63 L N 8.188 129.417 121.223 0.011 0.000 2.361 63 L HA 0.283 nan 4.340 nan 0.000 0.278 63 L C -1.501 175.368 176.870 -0.003 0.000 1.113 63 L CA -0.028 54.817 54.840 0.008 0.000 0.849 63 L CB 0.385 42.449 42.059 0.009 0.000 1.155 63 L HN 0.373 8.608 8.230 0.009 0.000 0.452 64 I N 4.968 125.539 120.570 0.002 0.000 2.474 64 I HA 0.386 nan 4.170 nan 0.000 0.294 64 I C -1.588 174.538 176.117 0.014 0.000 1.005 64 I CA -1.315 59.984 61.300 -0.002 0.000 1.113 64 I CB 2.271 40.267 38.000 -0.007 0.000 1.289 64 I HN 0.784 9.000 8.210 0.010 0.000 0.436 65 E N 5.387 125.596 120.200 0.014 0.000 2.133 65 E HA 0.613 nan 4.350 nan 0.000 0.274 65 E C -1.223 175.403 176.600 0.043 0.000 0.930 65 E CA -1.071 55.350 56.400 0.034 0.000 0.770 65 E CB 1.812 31.524 29.700 0.021 0.000 1.104 65 E HN 0.544 8.905 8.360 0.002 0.000 0.403 66 I N 3.313 123.930 120.570 0.079 0.000 2.433 66 I HA 0.406 nan 4.170 nan 0.000 0.292 66 I C 0.217 176.430 176.117 0.161 0.000 1.001 66 I CA -1.066 60.281 61.300 0.078 0.000 1.119 66 I CB 1.755 39.780 38.000 0.041 0.000 1.289 66 I HN 0.745 9.021 8.210 0.109 0.000 0.438 67 C N 8.803 128.178 119.300 0.125 0.000 5.885 67 C HA -0.454 nan 4.460 nan 0.000 0.328 67 C C 0.111 175.161 174.990 0.099 0.000 2.433 67 C CA 3.051 62.157 59.018 0.146 0.000 2.197 67 C CB -0.648 27.227 27.740 0.224 0.000 3.236 67 C HN 0.946 9.222 8.230 0.078 0.000 0.260 68 G N -2.199 106.665 108.800 0.106 0.000 4.818 68 G HA2 0.254 nan 3.960 nan 0.000 0.253 68 G HA3 0.254 nan 3.960 nan 0.000 0.253 68 G C -1.772 173.048 174.900 -0.133 0.000 0.986 68 G CA 0.007 45.070 45.100 -0.061 0.000 0.785 68 G HN 0.180 8.667 8.290 0.368 0.024 0.325 69 H N 1.009 120.082 119.070 0.004 0.000 2.533 69 H HA 0.325 nan 4.556 nan 0.000 0.343 69 H C -1.099 174.231 175.328 0.003 0.000 1.160 69 H CA -1.059 54.992 56.048 0.004 0.000 1.218 69 H CB 2.810 32.575 29.762 0.006 0.000 1.566 69 H HN -0.051 8.299 8.280 0.302 0.112 0.522 70 K N 1.330 121.803 120.400 0.121 0.000 2.156 70 K HA 0.678 nan 4.320 nan 0.000 0.250 70 K C -1.506 175.130 176.600 0.061 0.000 0.955 70 K CA -0.676 55.653 56.287 0.069 0.000 0.855 70 K CB 2.634 35.158 32.500 0.040 0.000 1.101 70 K HN 0.252 8.577 8.250 0.124 0.000 0.434 71 A N 2.021 124.865 122.820 0.040 0.000 2.572 71 A HA 0.593 nan 4.320 nan 0.000 0.295 71 A C -2.330 175.268 177.584 0.023 0.000 1.072 71 A CA -1.084 50.970 52.037 0.029 0.000 0.691 71 A CB 3.793 22.805 19.000 0.021 0.000 1.291 71 A HN 0.955 9.125 8.150 0.034 0.000 0.404 72 I N -1.204 119.380 120.570 0.022 0.000 2.530 72 I HA 0.644 nan 4.170 nan 0.000 0.297 72 I C -0.419 175.713 176.117 0.025 0.000 1.011 72 I CA -1.879 59.435 61.300 0.024 0.000 1.107 72 I CB 1.525 39.541 38.000 0.026 0.000 1.285 72 I HN -0.334 8.085 8.210 0.022 -0.196 0.436 73 G N 4.554 113.373 108.800 0.031 0.000 2.489 73 G HA2 0.161 nan 3.960 nan 0.000 0.305 73 G HA3 0.161 nan 3.960 nan 0.000 0.305 73 G C -2.459 172.470 174.900 0.049 0.000 1.311 73 G CA -0.190 44.930 45.100 0.034 0.000 0.813 73 G HN 0.012 8.276 8.290 0.032 0.045 0.480 74 T N 2.182 116.766 114.554 0.051 0.000 2.794 74 T HA 0.560 nan 4.350 nan 0.000 0.296 74 T C -0.240 174.499 174.700 0.065 0.000 0.949 74 T CA 0.789 62.932 62.100 0.072 0.000 1.101 74 T CB -0.137 68.769 68.868 0.064 0.000 0.905 74 T HN 0.165 8.429 8.240 0.040 0.000 0.516 75 V N 2.668 122.634 119.914 0.088 0.000 2.815 75 V HA 1.049 nan 4.120 nan 0.000 0.314 75 V C -1.991 174.168 176.094 0.108 0.000 1.064 75 V CA -2.879 59.456 62.300 0.059 0.000 0.952 75 V CB 3.026 34.850 31.823 0.002 0.000 1.020 75 V HN 0.825 9.097 8.190 0.137 0.000 0.439 76 L N 3.428 124.691 121.223 0.067 0.000 2.322 76 L HA 0.789 nan 4.340 nan 0.000 0.281 76 L C -1.435 175.458 176.870 0.038 0.000 1.014 76 L CA -1.352 53.538 54.840 0.084 0.000 0.815 76 L CB 2.262 44.353 42.059 0.053 0.000 1.247 76 L HN -0.079 8.169 8.230 0.030 0.000 0.421 77 V N 4.013 123.957 119.914 0.051 0.000 2.495 77 V HA 0.784 nan 4.120 nan 0.000 0.298 77 V C -1.246 174.826 176.094 -0.037 0.000 1.031 77 V CA -1.644 60.639 62.300 -0.029 0.000 0.871 77 V CB 2.086 33.862 31.823 -0.078 0.000 0.988 77 V HN 0.954 9.101 8.190 0.114 0.111 0.432 78 G N 3.760 112.532 108.800 -0.048 0.000 2.428 78 G HA2 0.462 nan 3.960 nan 0.000 0.304 78 G HA3 0.462 nan 3.960 nan 0.000 0.304 78 G C -3.557 171.323 174.900 -0.034 0.000 1.303 78 G CA 0.692 45.769 45.100 -0.037 0.000 0.825 78 G HN 0.731 8.986 8.290 -0.057 0.000 0.484 79 P HA 0.149 nan 4.420 nan 0.000 0.225 79 P C -1.489 175.809 177.300 -0.003 0.000 1.813 79 P CA -0.819 62.273 63.100 -0.012 0.000 1.013 79 P CB -1.511 30.188 31.700 -0.002 0.000 1.961 80 T N 2.899 117.447 114.554 -0.010 0.000 2.909 80 T HA 0.347 nan 4.350 nan 0.000 0.286 80 T C -0.465 174.247 174.700 0.021 0.000 1.002 80 T CA -3.359 58.744 62.100 0.005 0.000 1.074 80 T CB 0.909 69.774 68.868 -0.004 0.000 0.984 80 T HN -0.383 7.799 8.240 -0.025 0.043 0.495 81 P HA 0.050 nan 4.420 nan 0.000 0.233 81 P C -0.951 176.471 177.300 0.204 0.000 1.167 81 P CA 0.557 63.714 63.100 0.094 0.000 0.770 81 P CB 0.535 32.283 31.700 0.082 0.000 0.837 82 F N -1.098 118.840 119.950 -0.020 0.000 2.654 82 F HA 0.109 nan 4.527 nan 0.000 0.308 82 F C -2.608 173.179 175.800 -0.022 0.000 1.108 82 F CA -0.668 57.320 58.000 -0.020 0.000 0.957 82 F CB 3.069 42.058 39.000 -0.019 0.000 1.309 82 F HN -0.744 7.605 8.300 0.141 0.036 0.446 83 N N 2.971 121.230 118.700 -0.736 0.000 2.475 83 N HA 0.290 nan 4.740 nan 0.000 0.267 83 N C -1.374 174.062 175.510 -0.123 0.000 1.169 83 N CA 0.394 53.214 53.050 -0.384 0.000 0.947 83 N CB 0.205 38.407 38.487 -0.476 0.000 1.061 83 N HN 0.306 7.592 8.380 -1.824 0.000 0.466 84 V N -0.497 119.406 119.914 -0.018 0.000 2.604 84 V HA 0.842 nan 4.120 nan 0.000 0.305 84 V C -1.272 174.828 176.094 0.011 0.000 1.043 84 V CA -2.402 59.929 62.300 0.051 0.000 0.888 84 V CB 2.839 34.702 31.823 0.066 0.000 0.995 84 V HN 0.822 8.985 8.190 -0.046 0.000 0.429 85 I N 4.929 125.512 120.570 0.022 0.000 2.304 85 I HA 0.511 nan 4.170 nan 0.000 0.291 85 I C -0.385 175.736 176.117 0.006 0.000 1.018 85 I CA -2.035 59.269 61.300 0.006 0.000 1.260 85 I CB -1.132 36.871 38.000 0.005 0.000 1.390 85 I HN 0.870 9.108 8.210 0.046 0.000 0.475 86 G N 4.669 113.470 108.800 0.002 0.000 2.531 86 G HA2 0.538 nan 3.960 nan 0.000 0.313 86 G HA3 0.538 nan 3.960 nan 0.000 0.313 86 G C 0.393 175.292 174.900 -0.002 0.000 1.238 86 G CA -1.632 43.468 45.100 0.000 0.000 0.994 86 G HN 0.184 8.474 8.290 -0.000 0.000 0.493 87 R N 0.262 120.761 120.500 -0.002 0.000 2.120 87 R HA -0.474 nan 4.340 nan 0.000 0.234 87 R C 2.509 178.809 176.300 -0.001 0.000 1.123 87 R CA 3.930 60.028 56.100 -0.003 0.000 0.975 87 R CB -0.169 30.130 30.300 -0.001 0.000 0.866 87 R HN 0.655 8.821 8.270 -0.002 0.103 0.446 88 N N -0.050 118.652 118.700 0.003 0.000 2.192 88 N HA -0.298 nan 4.740 nan 0.000 0.188 88 N C 1.172 176.684 175.510 0.003 0.000 1.013 88 N CA 2.931 55.984 53.050 0.006 0.000 0.863 88 N CB -0.646 37.847 38.487 0.011 0.000 0.990 88 N HN -0.076 8.306 8.380 0.003 0.000 0.430 89 L N -1.807 119.416 121.223 -0.001 0.000 2.408 89 L HA 0.118 nan 4.340 nan 0.000 0.215 89 L C 1.248 178.108 176.870 -0.017 0.000 1.081 89 L CA 0.626 55.462 54.840 -0.006 0.000 0.840 89 L CB 0.209 42.265 42.059 -0.005 0.000 1.002 89 L HN -0.535 7.674 8.230 -0.001 0.021 0.468 90 L N -0.692 120.520 121.223 -0.018 0.000 2.079 90 L HA -0.512 nan 4.340 nan 0.000 0.210 90 L C 1.698 178.550 176.870 -0.030 0.000 1.081 90 L CA 3.993 58.816 54.840 -0.029 0.000 0.752 90 L CB -0.747 41.300 42.059 -0.020 0.000 0.896 90 L HN -0.044 8.179 8.230 -0.012 0.000 0.433 91 T N -5.185 109.359 114.554 -0.017 0.000 2.951 91 T HA -0.228 nan 4.350 nan 0.000 0.268 91 T C 2.306 176.998 174.700 -0.014 0.000 1.073 91 T CA 2.762 64.854 62.100 -0.013 0.000 1.134 91 T CB -0.640 68.225 68.868 -0.005 0.000 0.884 91 T HN -0.060 8.163 8.240 -0.011 0.011 0.479 92 Q N 0.970 120.762 119.800 -0.014 0.000 2.123 92 Q HA -0.161 nan 4.340 nan 0.000 0.199 92 Q C 1.583 177.570 176.000 -0.020 0.000 0.966 92 Q CA 2.302 58.100 55.803 -0.008 0.000 0.845 92 Q CB 0.228 28.967 28.738 0.001 0.000 0.907 92 Q HN -0.420 7.685 8.270 -0.014 0.156 0.439 93 I N -3.720 116.816 120.570 -0.057 0.000 3.001 93 I HA -0.177 nan 4.170 nan 0.000 0.268 93 I C -0.415 175.620 176.117 -0.137 0.000 1.267 93 I CA -0.028 61.189 61.300 -0.137 0.000 1.472 93 I CB 0.192 38.065 38.000 -0.212 0.000 1.089 93 I HN -0.523 7.656 8.210 -0.052 0.000 0.468 94 G N -2.085 106.672 108.800 -0.070 0.000 2.141 94 G HA2 -0.295 nan 3.960 nan 0.000 0.231 94 G HA3 -0.295 nan 3.960 nan 0.000 0.231 94 G C -0.373 174.498 174.900 -0.048 0.000 0.984 94 G CA -0.277 44.796 45.100 -0.046 0.000 0.660 94 G HN -0.781 7.316 8.290 -0.052 0.162 0.525 95 C N -0.847 118.418 119.300 -0.059 0.000 2.632 95 C HA 0.129 nan 4.460 nan 0.000 0.415 95 C C 0.384 175.363 174.990 -0.017 0.000 1.332 95 C CA 1.454 60.447 59.018 -0.043 0.000 1.874 95 C CB 0.309 28.019 27.740 -0.049 0.000 2.596 95 C HN -0.287 7.905 8.230 -0.064 0.000 0.590 96 T N 7.233 121.783 114.554 -0.006 0.000 2.893 96 T HA 0.268 nan 4.350 nan 0.000 0.291 96 T C -0.774 173.940 174.700 0.024 0.000 1.028 96 T CA -0.284 61.821 62.100 0.008 0.000 0.995 96 T CB 1.342 70.213 68.868 0.005 0.000 1.051 96 T HN 0.103 8.339 8.240 -0.007 0.000 0.470 97 L N 3.740 124.990 121.223 0.045 0.000 2.307 97 L HA 0.281 nan 4.340 nan 0.000 0.282 97 L C -0.604 176.330 176.870 0.107 0.000 1.051 97 L CA -0.568 54.323 54.840 0.085 0.000 0.804 97 L CB 1.138 43.276 42.059 0.132 0.000 1.197 97 L HN 0.235 8.490 8.230 0.042 0.000 0.431 98 N N 2.296 121.074 118.700 0.130 0.000 2.399 98 N HA 0.271 nan 4.740 nan 0.000 0.284 98 N C -1.504 174.160 175.510 0.256 0.000 1.025 98 N CA -0.032 53.081 53.050 0.106 0.000 0.885 98 N CB 1.802 40.322 38.487 0.055 0.000 1.339 98 N HN 0.151 8.607 8.380 0.125 0.000 0.487 99 F N 0.000 119.942 119.950 -0.014 0.000 2.286 99 F HA 0.000 nan 4.527 nan 0.000 0.279 99 F CA 0.000 57.993 58.000 -0.012 0.000 1.383 99 F CB 0.000 38.988 39.000 -0.020 0.000 1.145 99 F HN 0.000 8.234 8.300 -0.111 0.000 0.574