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 3ggx_1_F DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL 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 0.000 177.306 177.300 0.010 0.000 1.155 1 P CA 0.000 63.115 63.100 0.026 0.000 0.800 1 P CB 0.000 31.718 31.700 0.030 0.000 0.726 2 Q N 0.187 119.998 119.800 0.018 0.000 2.230 2 Q HA 0.683 5.023 4.340 0.000 0.000 0.253 2 Q C -0.773 175.236 176.000 0.016 0.000 0.919 2 Q CA -0.596 55.217 55.803 0.015 0.000 0.908 2 Q CB 0.877 29.630 28.738 0.024 0.000 1.245 2 Q HN 0.293 nan 8.270 nan 0.000 0.437 3 I N 2.763 123.336 120.570 0.005 0.000 2.478 3 I HA 0.268 4.438 4.170 0.000 0.000 0.287 3 I C -0.226 175.880 176.117 -0.017 0.000 1.042 3 I CA -0.646 60.657 61.300 0.003 0.000 1.067 3 I CB 2.059 40.054 38.000 -0.008 0.000 1.233 3 I HN 0.588 nan 8.210 nan 0.000 0.431 4 T N 6.064 120.616 114.554 -0.003 0.000 2.788 4 T HA 0.424 4.774 4.350 0.000 0.000 0.280 4 T C 0.740 175.333 174.700 -0.178 0.000 0.984 4 T CA -0.323 61.721 62.100 -0.093 0.000 0.972 4 T CB 1.062 69.925 68.868 -0.009 0.000 1.039 4 T HN 0.407 nan 8.240 nan 0.000 0.530 5 L N 0.222 121.197 121.223 -0.413 0.000 3.094 5 L HA 0.306 4.646 4.340 0.000 0.000 0.254 5 L C 0.931 177.524 176.870 -0.462 0.000 1.298 5 L CA -0.319 54.307 54.840 -0.357 0.000 1.050 5 L CB -0.253 41.604 42.059 -0.337 0.000 1.420 5 L HN 0.722 nan 8.230 nan 0.000 0.548 6 W N 0.570 121.863 121.300 -0.012 0.000 2.381 6 W HA -0.041 4.619 4.660 0.000 0.000 0.301 6 W C 1.284 177.796 176.519 -0.011 0.000 1.205 6 W CA 0.360 57.699 57.345 -0.011 0.000 1.285 6 W CB 0.330 29.786 29.460 -0.007 0.000 1.133 6 W HN 0.281 nan 8.180 nan 0.000 0.521 7 Q N -0.393 119.545 119.800 0.230 0.000 2.572 7 Q HA 0.427 4.767 4.340 0.000 0.000 0.284 7 Q C -0.363 175.672 176.000 0.058 0.000 1.091 7 Q CA -1.181 54.702 55.803 0.133 0.000 0.840 7 Q CB 1.095 29.900 28.738 0.112 0.000 1.433 7 Q HN -0.144 nan 8.270 nan 0.000 0.471 8 R N 1.720 122.240 120.500 0.034 0.000 2.623 8 R HA 0.105 4.446 4.340 0.000 0.000 0.271 8 R C -1.946 174.358 176.300 0.006 0.000 1.043 8 R CA -1.151 54.953 56.100 0.007 0.000 1.083 8 R CB -0.121 30.182 30.300 0.005 0.000 0.974 8 R HN 0.344 nan 8.270 nan 0.000 0.436 9 P HA 0.074 nan 4.420 nan 0.000 0.226 9 P C -0.560 176.737 177.300 -0.004 0.000 1.783 9 P CA 0.123 63.218 63.100 -0.008 0.000 0.980 9 P CB -0.025 31.660 31.700 -0.025 0.000 1.967 10 L N 1.949 123.175 121.223 0.004 0.000 2.360 10 L HA 0.311 4.651 4.340 0.000 0.000 0.276 10 L C 1.000 177.874 176.870 0.007 0.000 1.121 10 L CA -0.397 54.445 54.840 0.004 0.000 0.845 10 L CB 0.836 42.899 42.059 0.007 0.000 1.143 10 L HN 0.084 nan 8.230 nan 0.000 0.452 11 V N -0.390 119.527 119.914 0.005 0.000 3.102 11 V HA 0.601 4.721 4.120 0.000 0.000 0.312 11 V C 0.059 176.159 176.094 0.009 0.000 1.135 11 V CA -0.702 61.604 62.300 0.010 0.000 1.022 11 V CB 1.913 33.742 31.823 0.010 0.000 1.056 11 V HN 0.621 nan 8.190 nan 0.000 0.436 12 T N 3.917 118.479 114.554 0.013 0.000 2.913 12 T HA 0.645 4.996 4.350 0.000 0.000 0.297 12 T C -0.009 174.699 174.700 0.013 0.000 1.029 12 T CA 0.342 62.449 62.100 0.011 0.000 1.104 12 T CB 0.513 69.388 68.868 0.011 0.000 0.964 12 T HN 1.104 nan 8.240 nan 0.000 0.532 13 I N -0.868 119.707 120.570 0.008 0.000 2.619 13 I HA 0.639 4.809 4.170 0.000 0.000 0.292 13 I C -0.774 175.345 176.117 0.003 0.000 1.100 13 I CA -1.172 60.133 61.300 0.009 0.000 1.043 13 I CB 2.146 40.148 38.000 0.004 0.000 1.239 13 I HN 0.364 nan 8.210 nan 0.000 0.420 14 K N 6.971 127.374 120.400 0.004 0.000 2.240 14 K HA 0.645 4.965 4.320 0.000 0.000 0.271 14 K C -1.601 174.994 176.600 -0.007 0.000 1.018 14 K CA -0.620 55.666 56.287 -0.002 0.000 0.874 14 K CB 1.545 34.044 32.500 -0.001 0.000 1.098 14 K HN 0.831 nan 8.250 nan 0.000 0.458 15 I N 2.405 122.965 120.570 -0.016 0.000 2.686 15 I HA 0.310 4.481 4.170 0.000 0.000 0.295 15 I C 0.381 176.477 176.117 -0.036 0.000 1.114 15 I CA -0.147 61.138 61.300 -0.025 0.000 1.038 15 I CB 1.858 39.839 38.000 -0.032 0.000 1.238 15 I HN 0.897 nan 8.210 nan 0.000 0.420 16 G N 4.697 113.472 108.800 -0.041 0.000 2.416 16 G HA2 -0.156 3.804 3.960 0.000 0.000 0.301 16 G HA3 -0.156 3.804 3.960 0.000 0.000 0.301 16 G C 1.036 175.916 174.900 -0.032 0.000 0.985 16 G CA 0.874 45.947 45.100 -0.045 0.000 0.934 16 G HN 1.983 nan 8.290 nan 0.000 0.513 17 G N -1.962 106.824 108.800 -0.023 0.000 2.320 17 G HA2 -0.298 3.662 3.960 0.000 0.000 0.242 17 G HA3 -0.298 3.662 3.960 0.000 0.000 0.242 17 G C 0.523 175.413 174.900 -0.016 0.000 1.033 17 G CA 1.012 46.101 45.100 -0.017 0.000 0.620 17 G HN 1.054 nan 8.290 nan 0.000 0.517 18 Q N 0.084 119.871 119.800 -0.021 0.000 2.312 18 Q HA 0.653 4.993 4.340 0.000 0.000 0.236 18 Q C 0.140 176.131 176.000 -0.015 0.000 0.965 18 Q CA -0.325 55.466 55.803 -0.019 0.000 0.894 18 Q CB 1.319 30.042 28.738 -0.025 0.000 1.225 18 Q HN 0.373 nan 8.270 nan 0.000 0.478 19 L N 2.059 123.275 121.223 -0.012 0.000 2.295 19 L HA 0.484 4.824 4.340 0.000 0.000 0.285 19 L C -0.205 176.660 176.870 -0.009 0.000 1.035 19 L CA -0.236 54.599 54.840 -0.008 0.000 0.806 19 L CB 1.027 43.083 42.059 -0.005 0.000 1.214 19 L HN 0.513 nan 8.230 nan 0.000 0.426 20 K N 2.113 122.509 120.400 -0.007 0.000 2.495 20 K HA 0.509 4.829 4.320 0.000 0.000 0.268 20 K C -1.250 175.348 176.600 -0.004 0.000 1.008 20 K CA -0.912 55.370 56.287 -0.008 0.000 0.882 20 K CB 2.727 35.219 32.500 -0.013 0.000 1.443 20 K HN 0.434 nan 8.250 nan 0.000 0.447 21 E N 0.312 120.509 120.200 -0.004 0.000 2.195 21 E HA 0.668 5.018 4.350 0.000 0.000 0.271 21 E C -1.471 175.127 176.600 -0.004 0.000 0.923 21 E CA -0.747 55.652 56.400 -0.002 0.000 0.790 21 E CB 2.013 31.713 29.700 -0.000 0.000 1.155 21 E HN 0.593 nan 8.360 nan 0.000 0.402 22 A N 2.480 125.298 122.820 -0.003 0.000 2.606 22 A HA 0.455 4.775 4.320 0.000 0.000 0.293 22 A C -1.792 175.788 177.584 -0.006 0.000 1.082 22 A CA -0.731 51.303 52.037 -0.005 0.000 0.685 22 A CB 1.165 20.161 19.000 -0.006 0.000 1.284 22 A HN 0.461 nan 8.150 nan 0.000 0.408 23 L N 1.679 122.896 121.223 -0.009 0.000 2.313 23 L HA 0.431 4.771 4.340 0.000 0.000 0.282 23 L C -0.394 176.466 176.870 -0.016 0.000 1.092 23 L CA -0.195 54.637 54.840 -0.013 0.000 0.831 23 L CB 0.267 42.317 42.059 -0.015 0.000 1.159 23 L HN 0.554 nan 8.230 nan 0.000 0.442 24 L N 5.162 126.373 121.223 -0.019 0.000 2.407 24 L HA 0.219 4.560 4.340 0.000 0.000 0.282 24 L C -0.303 176.550 176.870 -0.028 0.000 1.110 24 L CA -0.043 54.783 54.840 -0.024 0.000 0.863 24 L CB 0.212 42.255 42.059 -0.027 0.000 1.207 24 L HN 0.599 nan 8.230 nan 0.000 0.454 25 D N 2.364 122.748 120.400 -0.026 0.000 2.420 25 D HA 0.116 4.756 4.640 0.000 0.000 0.255 25 D C 1.099 177.381 176.300 -0.029 0.000 1.185 25 D CA -0.448 53.534 54.000 -0.030 0.000 0.904 25 D CB 1.391 42.175 40.800 -0.027 0.000 1.102 25 D HN 0.548 nan 8.370 nan 0.000 0.534 26 T N -0.249 114.285 114.554 -0.033 0.000 3.023 26 T HA 0.071 4.421 4.350 0.000 0.000 0.266 26 T C 1.743 176.427 174.700 -0.027 0.000 1.093 26 T CA 0.562 62.645 62.100 -0.028 0.000 1.129 26 T CB 0.056 68.907 68.868 -0.029 0.000 0.899 26 T HN 0.308 nan 8.240 nan 0.000 0.491 27 G N 0.804 109.585 108.800 -0.033 0.000 3.124 27 G HA2 0.495 4.456 3.960 0.000 0.000 0.212 27 G HA3 0.495 4.456 3.960 0.000 0.000 0.212 27 G C 0.349 175.230 174.900 -0.031 0.000 1.181 27 G CA 0.002 45.082 45.100 -0.033 0.000 0.803 27 G HN 0.811 nan 8.290 nan 0.000 0.529 28 A N -0.083 122.720 122.820 -0.027 0.000 2.317 28 A HA 0.578 4.898 4.320 0.000 0.000 0.327 28 A C 0.549 178.121 177.584 -0.020 0.000 1.178 28 A CA -0.507 51.514 52.037 -0.026 0.000 0.817 28 A CB 1.180 20.165 19.000 -0.025 0.000 1.189 28 A HN 0.025 nan 8.150 nan 0.000 0.489 29 D N 0.566 120.955 120.400 -0.019 0.000 2.123 29 D HA -0.011 4.629 4.640 0.000 0.000 0.200 29 D C 0.002 176.299 176.300 -0.005 0.000 0.976 29 D CA 1.552 55.545 54.000 -0.012 0.000 0.831 29 D CB 0.227 41.020 40.800 -0.012 0.000 0.974 29 D HN 0.664 nan 8.370 nan 0.000 0.469 30 D N -0.782 119.615 120.400 -0.006 0.000 2.414 30 D HA 0.296 4.936 4.640 0.000 0.000 0.241 30 D C -0.311 175.990 176.300 0.001 0.000 1.008 30 D CA -0.366 53.636 54.000 0.003 0.000 1.001 30 D CB 1.235 42.040 40.800 0.008 0.000 1.277 30 D HN -0.244 nan 8.370 nan 0.000 0.538 31 T N 0.229 114.789 114.554 0.010 0.000 2.829 31 T HA 0.482 4.832 4.350 0.000 0.000 0.282 31 T C -0.285 174.423 174.700 0.013 0.000 0.990 31 T CA -0.527 61.578 62.100 0.009 0.000 1.028 31 T CB 1.131 70.007 68.868 0.014 0.000 0.951 31 T HN 0.058 nan 8.240 nan 0.000 0.460 32 V N 5.168 125.085 119.914 0.005 0.000 2.445 32 V HA 0.359 4.479 4.120 0.000 0.000 0.283 32 V C -0.397 175.697 176.094 -0.001 0.000 1.014 32 V CA -0.759 61.544 62.300 0.005 0.000 0.852 32 V CB 1.085 32.906 31.823 -0.003 0.000 1.021 32 V HN 0.738 nan 8.190 nan 0.000 0.435 33 L N 3.294 124.517 121.223 0.001 0.000 2.325 33 L HA 0.535 4.875 4.340 0.000 0.000 0.279 33 L C 0.708 177.568 176.870 -0.015 0.000 1.054 33 L CA -0.629 54.205 54.840 -0.010 0.000 0.804 33 L CB 1.460 43.508 42.059 -0.018 0.000 1.200 33 L HN 0.587 nan 8.230 nan 0.000 0.436 34 E N 1.175 121.364 120.200 -0.019 0.000 2.437 34 E HA -0.061 4.289 4.350 0.000 0.000 0.263 34 E C -0.224 176.358 176.600 -0.030 0.000 1.030 34 E CA -0.198 56.190 56.400 -0.021 0.000 0.934 34 E CB 0.413 30.102 29.700 -0.019 0.000 0.943 34 E HN 0.343 nan 8.360 nan 0.000 0.444 35 E N 2.541 122.722 120.200 -0.033 0.000 3.311 35 E HA -0.157 4.193 4.350 0.000 0.000 0.264 35 E C -0.670 175.899 176.600 -0.052 0.000 0.875 35 E CA 1.130 57.504 56.400 -0.044 0.000 0.969 35 E CB -0.030 29.647 29.700 -0.039 0.000 0.910 35 E HN 0.414 nan 8.360 nan 0.000 0.548 36 M N 0.710 120.266 119.600 -0.073 0.000 2.924 36 M HA 0.670 5.151 4.480 0.000 0.000 0.271 36 M C -0.631 175.593 176.300 -0.126 0.000 1.280 36 M CA -0.782 54.465 55.300 -0.089 0.000 0.813 36 M CB 1.229 33.774 32.600 -0.091 0.000 1.658 36 M HN 0.250 nan 8.290 nan 0.000 0.467 37 S N 1.243 116.865 115.700 -0.130 0.000 2.462 37 S HA 0.832 5.302 4.470 0.000 0.000 0.294 37 S C -0.862 173.606 174.600 -0.220 0.000 1.144 37 S CA -0.703 57.412 58.200 -0.142 0.000 1.088 37 S CB 0.649 63.802 63.200 -0.078 0.000 1.009 37 S HN 0.598 nan 8.310 nan 0.000 0.484 38 L N 4.423 125.459 121.223 -0.311 0.000 2.409 38 L HA 0.451 4.791 4.340 0.000 0.000 0.272 38 L C -2.170 174.585 176.870 -0.192 0.000 0.980 38 L CA -1.889 52.674 54.840 -0.462 0.000 0.826 38 L CB 2.431 43.704 42.059 -1.310 0.000 1.268 38 L HN 0.528 nan 8.230 nan 0.000 0.407 39 P HA 0.235 nan 4.420 nan 0.000 0.264 39 P C -0.003 177.368 177.300 0.119 0.000 1.183 39 P CA 0.464 63.579 63.100 0.025 0.000 0.763 39 P CB 0.873 32.576 31.700 0.006 0.000 0.807 40 G N 1.923 110.838 108.800 0.192 0.000 2.617 40 G HA2 -0.061 3.899 3.960 0.000 0.000 0.686 40 G HA3 -0.061 3.899 3.960 0.000 0.000 0.686 40 G C -0.631 174.479 174.900 0.351 0.000 1.214 40 G CA -1.089 44.158 45.100 0.246 0.000 0.796 40 G HN 0.686 nan 8.290 nan 0.000 0.654 41 R N 0.093 120.709 120.500 0.194 0.000 2.694 41 R HA 0.457 4.797 4.340 0.000 0.000 0.268 41 R C 0.417 176.769 176.300 0.086 0.000 1.061 41 R CA 0.391 56.533 56.100 0.071 0.000 1.133 41 R CB 0.459 30.739 30.300 -0.034 0.000 1.020 41 R HN 1.013 nan 8.270 nan 0.000 0.475 42 W N 0.074 121.269 121.300 -0.176 0.000 3.107 42 W HA 0.535 5.195 4.660 0.000 0.000 0.331 42 W C -1.276 175.096 176.519 -0.246 0.000 1.204 42 W CA -1.144 55.961 57.345 -0.401 0.000 1.184 42 W CB 0.674 29.497 29.460 -1.061 0.000 1.421 42 W HN 0.319 nan 8.180 nan 0.000 0.544 43 K N 2.064 122.477 120.400 0.023 0.000 2.168 43 K HA 0.592 4.912 4.320 0.000 0.000 0.239 43 K C -2.380 174.413 176.600 0.321 0.000 0.999 43 K CA -1.527 54.754 56.287 -0.011 0.000 0.900 43 K CB 1.345 33.841 32.500 -0.006 0.000 1.111 43 K HN 0.091 nan 8.250 nan 0.000 0.452 44 P HA 0.349 nan 4.420 nan 0.000 0.287 44 P C -1.552 175.828 177.300 0.134 0.000 1.279 44 P CA -0.717 62.552 63.100 0.281 0.000 0.867 44 P CB 1.382 33.244 31.700 0.270 0.000 1.127 45 K N 1.357 121.825 120.400 0.112 0.000 2.523 45 K HA 0.461 4.782 4.320 0.000 0.000 0.257 45 K C -0.928 175.730 176.600 0.098 0.000 0.932 45 K CA -0.684 55.656 56.287 0.088 0.000 0.812 45 K CB 2.017 34.561 32.500 0.074 0.000 1.326 45 K HN 0.448 nan 8.250 nan 0.000 0.433 46 M N 6.019 125.691 119.600 0.119 0.000 2.069 46 M HA 0.323 4.803 4.480 0.000 0.000 0.349 46 M C -0.208 176.229 176.300 0.229 0.000 1.194 46 M CA -0.677 54.739 55.300 0.194 0.000 1.081 46 M CB 0.271 32.993 32.600 0.203 0.000 1.500 46 M HN 0.464 nan 8.290 nan 0.000 0.438 47 I N 0.187 120.841 120.570 0.140 0.000 2.498 47 I HA 0.942 5.113 4.170 0.000 0.000 0.301 47 I C -0.025 175.970 176.117 -0.203 0.000 0.984 47 I CA -0.704 60.598 61.300 0.002 0.000 1.204 47 I CB 1.814 39.803 38.000 -0.018 0.000 1.362 47 I HN 0.627 nan 8.210 nan 0.000 0.471 48 G N 3.427 111.942 108.800 -0.474 0.000 2.730 48 G HA2 0.611 4.571 3.960 0.000 0.000 0.291 48 G HA3 0.611 4.571 3.960 0.000 0.000 0.291 48 G C -0.363 174.246 174.900 -0.485 0.000 1.456 48 G CA -0.435 44.104 45.100 -0.936 0.000 0.996 48 G HN 1.051 nan 8.290 nan 0.000 0.528 49 G N 1.022 109.628 108.800 -0.323 0.000 2.773 49 G HA2 0.417 4.377 3.960 0.000 0.000 0.186 49 G HA3 0.417 4.377 3.960 0.000 0.000 0.186 49 G C 0.876 175.689 174.900 -0.144 0.000 1.411 49 G CA -0.468 44.523 45.100 -0.182 0.000 1.054 49 G HN 0.430 nan 8.290 nan 0.000 0.579 50 I N 0.659 121.176 120.570 -0.087 0.000 2.202 50 I HA 0.081 4.251 4.170 0.000 0.000 0.242 50 I C 2.551 178.642 176.117 -0.043 0.000 1.091 50 I CA 1.689 62.954 61.300 -0.058 0.000 1.368 50 I CB -0.254 37.722 38.000 -0.041 0.000 1.058 50 I HN 0.404 nan 8.210 nan 0.000 0.410 51 G N -0.471 108.307 108.800 -0.038 0.000 3.383 51 G HA2 0.478 4.438 3.960 0.000 0.000 0.251 51 G HA3 0.478 4.438 3.960 0.000 0.000 0.251 51 G C 0.618 175.524 174.900 0.011 0.000 1.203 51 G CA 0.302 45.396 45.100 -0.010 0.000 0.852 51 G HN 0.772 nan 8.290 nan 0.000 0.531 52 G N -0.703 108.095 108.800 -0.002 0.000 2.661 52 G HA2 -0.041 3.919 3.960 0.000 0.000 0.685 52 G HA3 -0.041 3.919 3.960 0.000 0.000 0.685 52 G C -0.411 174.508 174.900 0.030 0.000 1.298 52 G CA -1.125 44.026 45.100 0.085 0.000 0.855 52 G HN 0.223 nan 8.290 nan 0.000 0.560 53 F N 0.161 120.112 119.950 0.002 0.000 2.450 53 F HA 0.631 5.158 4.527 0.000 0.000 0.339 53 F C 1.442 177.244 175.800 0.003 0.000 1.146 53 F CA 0.614 58.616 58.000 0.003 0.000 1.267 53 F CB 0.930 39.933 39.000 0.005 0.000 1.178 53 F HN 0.637 nan 8.300 nan 0.000 0.585 54 I N -0.871 119.791 120.570 0.153 0.000 2.722 54 I HA 0.489 4.659 4.170 0.000 0.000 0.295 54 I C -1.340 174.833 176.117 0.095 0.000 1.161 54 I CA -1.157 60.205 61.300 0.103 0.000 1.032 54 I CB 2.287 40.315 38.000 0.046 0.000 1.244 54 I HN 0.344 nan 8.210 nan 0.000 0.421 55 K N 4.897 125.343 120.400 0.076 0.000 2.258 55 K HA 0.607 4.927 4.320 0.000 0.000 0.284 55 K C -0.467 176.150 176.600 0.029 0.000 1.051 55 K CA -0.581 55.744 56.287 0.064 0.000 0.923 55 K CB 2.063 34.601 32.500 0.063 0.000 1.046 55 K HN 0.616 nan 8.250 nan 0.000 0.474 56 V N 0.218 120.148 119.914 0.026 0.000 3.126 56 V HA 0.585 4.705 4.120 0.000 0.000 0.314 56 V C -0.658 175.418 176.094 -0.030 0.000 1.138 56 V CA -1.393 60.901 62.300 -0.009 0.000 1.034 56 V CB 1.865 33.693 31.823 0.008 0.000 1.075 56 V HN 0.677 nan 8.190 nan 0.000 0.442 57 R N 1.308 121.734 120.500 -0.122 0.000 2.294 57 R HA 0.477 4.817 4.340 0.000 0.000 0.319 57 R C -0.629 175.595 176.300 -0.126 0.000 0.984 57 R CA -0.451 55.510 56.100 -0.231 0.000 0.861 57 R CB 1.706 31.452 30.300 -0.922 0.000 1.104 57 R HN 0.867 nan 8.270 nan 0.000 0.451 58 Q N 3.460 123.242 119.800 -0.030 0.000 2.349 58 Q HA 0.145 4.485 4.340 0.000 0.000 0.254 58 Q C -1.348 174.620 176.000 -0.053 0.000 0.980 58 Q CA -0.325 55.484 55.803 0.011 0.000 0.924 58 Q CB 0.585 29.353 28.738 0.051 0.000 1.209 58 Q HN 0.559 nan 8.270 nan 0.000 0.445 59 Y N 3.345 123.714 120.300 0.115 0.000 2.417 59 Y HA 0.216 4.766 4.550 0.000 0.000 0.336 59 Y C -0.078 175.870 175.900 0.080 0.000 0.961 59 Y CA -0.796 57.376 58.100 0.120 0.000 1.215 59 Y CB 1.012 39.519 38.460 0.079 0.000 1.120 59 Y HN 0.556 nan 8.280 nan 0.000 0.499 60 D N 3.264 123.776 120.400 0.185 0.000 2.313 60 D HA 0.066 4.707 4.640 0.000 0.000 0.247 60 D C 0.003 176.372 176.300 0.115 0.000 1.094 60 D CA -0.080 53.994 54.000 0.123 0.000 0.925 60 D CB 0.947 41.795 40.800 0.079 0.000 1.188 60 D HN 0.597 nan 8.370 nan 0.000 0.430 61 Q N -0.324 119.525 119.800 0.081 0.000 2.468 61 Q HA -0.174 4.166 4.340 0.000 0.000 0.289 61 Q C -0.457 175.581 176.000 0.063 0.000 1.299 61 Q CA 0.357 56.198 55.803 0.063 0.000 0.838 61 Q CB -0.882 27.890 28.738 0.055 0.000 1.195 61 Q HN 0.404 nan 8.270 nan 0.000 0.456 62 I N 0.991 121.600 120.570 0.066 0.000 2.440 62 I HA 0.285 4.455 4.170 0.000 0.000 0.294 62 I C 0.484 176.618 176.117 0.029 0.000 0.995 62 I CA -0.697 60.630 61.300 0.045 0.000 1.306 62 I CB 1.077 39.102 38.000 0.043 0.000 1.407 62 I HN 0.206 nan 8.210 nan 0.000 0.501 63 L N 7.707 128.940 121.223 0.017 0.000 2.379 63 L HA 0.692 5.032 4.340 0.000 0.000 0.269 63 L C -0.568 176.306 176.870 0.008 0.000 1.084 63 L CA -0.086 54.762 54.840 0.014 0.000 0.802 63 L CB 1.370 43.435 42.059 0.012 0.000 1.175 63 L HN 0.577 nan 8.230 nan 0.000 0.448 64 I N 2.228 122.805 120.570 0.013 0.000 2.785 64 I HA 0.360 4.531 4.170 0.000 0.000 0.293 64 I C -1.780 174.350 176.117 0.021 0.000 1.446 64 I CA -0.474 60.832 61.300 0.010 0.000 1.028 64 I CB 1.954 39.959 38.000 0.009 0.000 1.349 64 I HN 0.829 nan 8.210 nan 0.000 0.438 65 E N 7.170 127.382 120.200 0.020 0.000 2.133 65 E HA 0.545 4.895 4.350 0.000 0.000 0.274 65 E C -1.507 175.118 176.600 0.042 0.000 0.930 65 E CA -0.713 55.707 56.400 0.034 0.000 0.770 65 E CB 1.422 31.135 29.700 0.021 0.000 1.104 65 E HN 0.558 nan 8.360 nan 0.000 0.403 66 I N 4.278 124.887 120.570 0.066 0.000 2.339 66 I HA 0.166 4.337 4.170 0.000 0.000 0.290 66 I C 0.038 176.215 176.117 0.101 0.000 0.994 66 I CA -0.616 60.718 61.300 0.057 0.000 1.191 66 I CB 1.389 39.407 38.000 0.031 0.000 1.343 66 I HN 0.740 nan 8.210 nan 0.000 0.458 67 C N 6.225 125.573 119.300 0.079 0.000 3.886 67 C HA -0.166 4.294 4.460 0.000 0.000 0.295 67 C C 1.669 176.752 174.990 0.156 0.000 1.411 67 C CA 0.835 59.918 59.018 0.108 0.000 2.059 67 C CB -2.513 25.296 27.740 0.115 0.000 1.329 67 C HN 1.315 nan 8.230 nan 0.000 0.670 68 G N -0.256 108.594 108.800 0.083 0.000 2.175 68 G HA2 -0.281 3.679 3.960 0.000 0.000 0.265 68 G HA3 -0.281 3.679 3.960 0.000 0.000 0.265 68 G C -0.267 174.613 174.900 -0.033 0.000 0.979 68 G CA 0.907 46.019 45.100 0.019 0.000 0.663 68 G HN 0.930 nan 8.290 nan 0.000 0.533 69 H N 0.703 119.774 119.070 0.002 0.000 2.541 69 H HA 0.478 5.034 4.556 0.000 0.000 0.316 69 H C 0.648 175.977 175.328 0.002 0.000 1.043 69 H CA -0.521 55.528 56.048 0.002 0.000 1.232 69 H CB 0.827 30.590 29.762 0.003 0.000 1.406 69 H HN 0.239 nan 8.280 nan 0.000 0.469 70 K N 2.077 122.522 120.400 0.075 0.000 2.414 70 K HA 0.526 4.846 4.320 0.000 0.000 0.272 70 K C -0.342 176.296 176.600 0.064 0.000 0.993 70 K CA -0.040 56.279 56.287 0.053 0.000 0.964 70 K CB 0.729 33.243 32.500 0.023 0.000 0.925 70 K HN 0.649 nan 8.250 nan 0.000 0.487 71 A N 2.433 125.280 122.820 0.045 0.000 2.608 71 A HA 0.649 4.969 4.320 0.000 0.000 0.292 71 A C -1.513 176.089 177.584 0.029 0.000 1.066 71 A CA -0.815 51.245 52.037 0.038 0.000 0.676 71 A CB 1.007 20.029 19.000 0.037 0.000 1.277 71 A HN 0.570 nan 8.150 nan 0.000 0.413 72 I N 0.566 121.153 120.570 0.027 0.000 2.533 72 I HA 0.723 4.893 4.170 0.000 0.000 0.290 72 I C 0.486 176.621 176.117 0.029 0.000 1.056 72 I CA 0.160 61.476 61.300 0.027 0.000 1.057 72 I CB 2.486 40.502 38.000 0.026 0.000 1.240 72 I HN 1.139 nan 8.210 nan 0.000 0.423 73 G N 2.687 111.507 108.800 0.034 0.000 2.488 73 G HA2 0.427 4.387 3.960 0.000 0.000 0.301 73 G HA3 0.427 4.387 3.960 0.000 0.000 0.301 73 G C -1.257 173.674 174.900 0.052 0.000 1.339 73 G CA -0.574 44.548 45.100 0.038 0.000 0.803 73 G HN 0.354 nan 8.290 nan 0.000 0.482 74 T N -0.265 114.322 114.554 0.055 0.000 2.898 74 T HA 0.503 4.853 4.350 0.000 0.000 0.301 74 T C -0.284 174.461 174.700 0.075 0.000 1.049 74 T CA 0.182 62.326 62.100 0.074 0.000 1.095 74 T CB 1.208 70.114 68.868 0.063 0.000 0.976 74 T HN 0.651 nan 8.240 nan 0.000 0.539 75 V N 3.895 123.875 119.914 0.110 0.000 2.612 75 V HA 0.361 4.481 4.120 0.000 0.000 0.301 75 V C -0.515 175.665 176.094 0.144 0.000 1.059 75 V CA -0.857 61.504 62.300 0.101 0.000 0.886 75 V CB 1.738 33.608 31.823 0.079 0.000 1.007 75 V HN 0.675 nan 8.190 nan 0.000 0.426 76 L N 4.867 126.145 121.223 0.092 0.000 2.307 76 L HA 0.686 5.026 4.340 0.000 0.000 0.282 76 L C -0.486 176.429 176.870 0.075 0.000 1.051 76 L CA -0.809 54.083 54.840 0.087 0.000 0.804 76 L CB 1.679 43.766 42.059 0.047 0.000 1.197 76 L HN 0.322 nan 8.230 nan 0.000 0.431 77 V N 2.048 122.013 119.914 0.086 0.000 2.459 77 V HA 0.912 5.032 4.120 0.000 0.000 0.295 77 V C 0.437 176.523 176.094 -0.014 0.000 1.029 77 V CA -0.170 62.149 62.300 0.033 0.000 0.874 77 V CB 1.340 33.190 31.823 0.045 0.000 0.985 77 V HN 1.017 nan 8.190 nan 0.000 0.438 78 G N 5.030 113.819 108.800 -0.019 0.000 2.489 78 G HA2 0.495 4.455 3.960 0.000 0.000 0.305 78 G HA3 0.495 4.455 3.960 0.000 0.000 0.305 78 G C -3.273 171.616 174.900 -0.017 0.000 1.311 78 G CA -0.707 44.379 45.100 -0.024 0.000 0.813 78 G HN 0.419 nan 8.290 nan 0.000 0.480 79 P HA 0.244 nan 4.420 nan 0.000 0.268 79 P C -0.371 176.925 177.300 -0.006 0.000 1.485 79 P CA 0.499 63.594 63.100 -0.008 0.000 1.102 79 P CB 0.509 32.208 31.700 -0.002 0.000 1.501 80 T N 3.248 117.797 114.554 -0.009 0.000 2.841 80 T HA 0.448 4.798 4.350 0.000 0.000 0.283 80 T C -1.711 172.983 174.700 -0.010 0.000 1.000 80 T CA -2.365 59.729 62.100 -0.010 0.000 0.977 80 T CB 1.235 70.096 68.868 -0.011 0.000 0.979 80 T HN -0.076 nan 8.240 nan 0.000 0.446 81 P HA -0.011 nan 4.420 nan 0.000 0.216 81 P C 0.352 177.646 177.300 -0.009 0.000 1.153 81 P CA 0.990 64.085 63.100 -0.009 0.000 0.858 81 P CB 0.008 31.702 31.700 -0.010 0.000 0.789 82 V N -5.815 114.093 119.914 -0.011 0.000 3.156 82 V HA 0.547 4.667 4.120 0.000 0.000 0.310 82 V C -0.779 175.308 176.094 -0.011 0.000 1.234 82 V CA -1.342 60.952 62.300 -0.010 0.000 1.065 82 V CB 1.494 33.312 31.823 -0.009 0.000 1.088 82 V HN -0.299 nan 8.190 nan 0.000 0.451 83 N N 1.348 120.042 118.700 -0.011 0.000 2.442 83 N HA 0.537 5.277 4.740 0.000 0.000 0.265 83 N C -0.808 174.696 175.510 -0.010 0.000 1.138 83 N CA 0.155 53.199 53.050 -0.011 0.000 0.956 83 N CB 0.695 39.176 38.487 -0.011 0.000 1.067 83 N HN 0.691 nan 8.380 nan 0.000 0.474 84 I N 3.479 124.043 120.570 -0.010 0.000 2.389 84 I HA 0.281 4.451 4.170 0.000 0.000 0.288 84 I C -0.172 175.940 176.117 -0.008 0.000 0.999 84 I CA -0.720 60.574 61.300 -0.011 0.000 1.129 84 I CB 1.411 39.403 38.000 -0.014 0.000 1.288 84 I HN 0.170 nan 8.210 nan 0.000 0.444 85 I N 5.863 126.427 120.570 -0.010 0.000 2.301 85 I HA 0.338 4.508 4.170 0.000 0.000 0.292 85 I C 0.868 176.978 176.117 -0.011 0.000 1.046 85 I CA 0.118 61.413 61.300 -0.008 0.000 1.282 85 I CB 0.523 38.518 38.000 -0.009 0.000 1.409 85 I HN 0.585 nan 8.210 nan 0.000 0.484 86 G N 5.747 114.543 108.800 -0.007 0.000 2.552 86 G HA2 0.405 4.366 3.960 0.000 0.000 0.318 86 G HA3 0.405 4.366 3.960 0.000 0.000 0.318 86 G C 0.840 175.736 174.900 -0.008 0.000 1.240 86 G CA -0.570 44.525 45.100 -0.009 0.000 1.002 86 G HN 0.567 nan 8.290 nan 0.000 0.493 87 R N 0.091 120.586 120.500 -0.008 0.000 2.152 87 R HA -0.130 4.211 4.340 0.000 0.000 0.232 87 R C 2.377 178.676 176.300 -0.002 0.000 1.117 87 R CA 1.398 57.494 56.100 -0.007 0.000 0.981 87 R CB -0.144 30.152 30.300 -0.007 0.000 0.870 87 R HN 0.704 nan 8.270 nan 0.000 0.451 88 N N 1.306 120.007 118.700 0.002 0.000 2.149 88 N HA -0.201 4.539 4.740 0.000 0.000 0.188 88 N C 1.585 177.100 175.510 0.009 0.000 1.019 88 N CA 1.476 54.531 53.050 0.007 0.000 0.857 88 N CB -0.366 38.128 38.487 0.013 0.000 0.997 88 N HN 0.300 nan 8.380 nan 0.000 0.426 89 L N -0.272 120.955 121.223 0.006 0.000 2.463 89 L HA 0.218 4.558 4.340 0.000 0.000 0.219 89 L C 2.330 179.198 176.870 -0.003 0.000 1.088 89 L CA 0.021 54.864 54.840 0.006 0.000 0.849 89 L CB -0.118 41.946 42.059 0.009 0.000 1.012 89 L HN 0.003 nan 8.230 nan 0.000 0.468 90 L N -0.008 121.209 121.223 -0.010 0.000 2.156 90 L HA -0.127 4.213 4.340 0.000 0.000 0.208 90 L C 2.717 179.575 176.870 -0.020 0.000 1.095 90 L CA 1.625 56.452 54.840 -0.022 0.000 0.770 90 L CB -0.807 41.238 42.059 -0.023 0.000 0.914 90 L HN 0.387 nan 8.230 nan 0.000 0.439 91 T N -3.611 110.937 114.554 -0.010 0.000 2.977 91 T HA -0.198 4.152 4.350 0.000 0.000 0.271 91 T C 1.630 176.328 174.700 -0.003 0.000 1.105 91 T CA 0.895 62.991 62.100 -0.006 0.000 1.116 91 T CB -0.123 68.745 68.868 -0.000 0.000 0.878 91 T HN 0.338 nan 8.240 nan 0.000 0.509 92 Q N 0.401 120.201 119.800 -0.001 0.000 2.282 92 Q HA 0.324 4.664 4.340 0.000 0.000 0.206 92 Q C 1.664 177.673 176.000 0.014 0.000 0.878 92 Q CA 0.263 56.072 55.803 0.010 0.000 0.944 92 Q CB 0.398 29.146 28.738 0.016 0.000 1.100 92 Q HN 0.863 nan 8.270 nan 0.000 0.509 93 I N -5.405 115.158 120.570 -0.011 0.000 4.050 93 I HA 0.457 4.627 4.170 0.000 0.000 0.327 93 I C 0.807 176.874 176.117 -0.082 0.000 1.473 93 I CA 0.060 61.338 61.300 -0.035 0.000 1.124 93 I CB 0.646 38.592 38.000 -0.091 0.000 1.129 93 I HN 0.019 nan 8.210 nan 0.000 0.428 94 G N 1.775 110.551 108.800 -0.040 0.000 2.160 94 G HA2 -0.325 3.635 3.960 0.000 0.000 0.251 94 G HA3 -0.325 3.635 3.960 0.000 0.000 0.251 94 G C 0.268 175.134 174.900 -0.057 0.000 1.008 94 G CA 0.190 45.268 45.100 -0.036 0.000 0.724 94 G HN 0.674 nan 8.290 nan 0.000 0.514 95 C N 1.780 121.040 119.300 -0.067 0.000 2.527 95 C HA 0.857 5.317 4.460 0.000 0.000 0.396 95 C C 1.037 176.007 174.990 -0.034 0.000 1.289 95 C CA 0.819 59.799 59.018 -0.065 0.000 2.047 95 C CB 0.059 27.756 27.740 -0.071 0.000 2.568 95 C HN 1.231 nan 8.230 nan 0.000 0.573 96 T N 4.271 118.810 114.554 -0.025 0.000 2.883 96 T HA 0.522 4.872 4.350 0.000 0.000 0.301 96 T C -0.956 173.749 174.700 0.009 0.000 1.158 96 T CA -0.780 61.316 62.100 -0.006 0.000 1.007 96 T CB 0.964 69.829 68.868 -0.005 0.000 1.186 96 T HN 0.687 nan 8.240 nan 0.000 0.499 97 L N 2.401 123.645 121.223 0.034 0.000 2.276 97 L HA 0.504 4.844 4.340 0.000 0.000 0.286 97 L C -0.237 176.711 176.870 0.129 0.000 1.061 97 L CA -0.717 54.169 54.840 0.077 0.000 0.807 97 L CB 0.695 42.814 42.059 0.100 0.000 1.177 97 L HN 0.662 nan 8.230 nan 0.000 0.429 98 N N 4.942 123.733 118.700 0.151 0.000 2.296 98 N HA 0.652 5.392 4.740 0.000 0.000 0.294 98 N C -1.059 174.626 175.510 0.291 0.000 1.033 98 N CA -0.268 52.862 53.050 0.133 0.000 0.839 98 N CB 2.596 41.112 38.487 0.049 0.000 1.395 98 N HN 0.366 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.934 119.950 -0.027 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.984 58.000 -0.026 0.000 1.383 99 F CB 0.000 38.979 39.000 -0.035 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574