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 2zjp_1_L DATA FIRST_RESID 8 DATA SEQUENCE RRKLRTRRKV RTTTAASGRL RLSVYRSSKH IYAQIIDDSR GQTLAAASSA DATA SEQUENCE ALKSGNKTDT AAAVGKALAA AAAEKGIKQV VFDRGSYKYH GRVKALADAA DATA SEQUENCE REGG 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.313 176.300 0.021 0.000 0.893 8 R CA 0.000 56.114 56.100 0.024 0.000 0.921 8 R CB 0.000 30.316 30.300 0.027 0.000 0.687 9 R N 1.852 122.363 120.500 0.019 0.000 2.226 9 R HA -0.089 4.251 4.340 -0.000 0.000 0.246 9 R C 1.872 178.176 176.300 0.006 0.000 1.161 9 R CA 2.104 58.212 56.100 0.014 0.000 0.997 9 R CB -0.374 29.933 30.300 0.012 0.000 0.870 9 R HN 0.345 nan 8.270 nan 0.000 0.465 10 K N 0.814 121.219 120.400 0.007 0.000 2.015 10 K HA -0.196 4.124 4.320 -0.000 0.000 0.216 10 K C 2.141 178.741 176.600 0.000 0.000 1.052 10 K CA 1.616 57.905 56.287 0.003 0.000 0.937 10 K CB -0.400 32.103 32.500 0.005 0.000 0.719 10 K HN 0.127 nan 8.250 nan 0.000 0.446 11 L N 0.965 122.190 121.223 0.002 0.000 2.011 11 L HA -0.341 3.999 4.340 -0.000 0.000 0.225 11 L C 2.863 179.723 176.870 -0.016 0.000 1.084 11 L CA 2.116 56.955 54.840 -0.002 0.000 0.791 11 L CB -0.706 41.357 42.059 0.006 0.000 0.898 11 L HN 0.363 nan 8.230 nan 0.000 0.440 12 R N 0.012 120.496 120.500 -0.027 0.000 2.096 12 R HA -0.158 4.182 4.340 -0.000 0.000 0.235 12 R C 2.084 178.368 176.300 -0.027 0.000 1.127 12 R CA 2.009 58.082 56.100 -0.045 0.000 0.968 12 R CB -1.127 29.141 30.300 -0.052 0.000 0.861 12 R HN 0.493 nan 8.270 nan 0.000 0.440 13 T N -1.159 113.385 114.554 -0.016 0.000 2.915 13 T HA -0.009 4.341 4.350 -0.000 0.000 0.269 13 T C 1.886 176.581 174.700 -0.009 0.000 1.071 13 T CA 0.917 63.010 62.100 -0.011 0.000 1.132 13 T CB -0.188 68.676 68.868 -0.007 0.000 0.878 13 T HN 0.360 nan 8.240 nan 0.000 0.479 14 R N 0.673 121.168 120.500 -0.009 0.000 2.070 14 R HA 0.119 4.459 4.340 -0.000 0.000 0.233 14 R C 2.928 179.224 176.300 -0.007 0.000 1.137 14 R CA 1.008 57.103 56.100 -0.007 0.000 0.945 14 R CB -0.221 30.076 30.300 -0.006 0.000 0.845 14 R HN 0.189 nan 8.270 nan 0.000 0.430 15 R N 1.163 121.656 120.500 -0.011 0.000 2.115 15 R HA -0.017 4.323 4.340 -0.000 0.000 0.226 15 R C 1.967 178.269 176.300 0.003 0.000 1.100 15 R CA 1.196 57.292 56.100 -0.007 0.000 0.980 15 R CB -0.125 30.166 30.300 -0.015 0.000 0.875 15 R HN 0.255 nan 8.270 nan 0.000 0.445 16 K N -0.016 120.382 120.400 -0.004 0.000 2.155 16 K HA -0.031 4.289 4.320 -0.000 0.000 0.203 16 K C 1.985 178.586 176.600 0.001 0.000 1.052 16 K CA 0.704 56.991 56.287 -0.001 0.000 0.948 16 K CB -0.074 32.419 32.500 -0.011 0.000 0.728 16 K HN -0.046 nan 8.250 nan 0.000 0.448 17 V N 1.265 121.179 119.914 -0.001 0.000 2.488 17 V HA -0.142 3.978 4.120 -0.000 0.000 0.246 17 V C 2.255 178.351 176.094 0.004 0.000 1.046 17 V CA 1.377 63.676 62.300 -0.000 0.000 1.053 17 V CB -0.224 31.598 31.823 -0.002 0.000 0.679 17 V HN 0.230 nan 8.190 nan 0.000 0.458 18 R N -0.145 120.358 120.500 0.006 0.000 2.115 18 R HA -0.070 4.270 4.340 -0.000 0.000 0.230 18 R C 0.791 177.103 176.300 0.021 0.000 1.111 18 R CA 1.288 57.394 56.100 0.010 0.000 0.976 18 R CB -0.429 29.875 30.300 0.006 0.000 0.870 18 R HN 0.482 nan 8.270 nan 0.000 0.445 19 T N 2.306 116.876 114.554 0.027 0.000 2.933 19 T HA 0.007 4.357 4.350 -0.000 0.000 0.263 19 T C -0.334 174.378 174.700 0.020 0.000 0.925 19 T CA 0.318 62.441 62.100 0.038 0.000 1.156 19 T CB 0.445 69.338 68.868 0.041 0.000 0.916 19 T HN 0.173 nan 8.240 nan 0.000 0.601 20 T N 4.219 118.785 114.554 0.019 0.000 2.866 20 T HA 0.007 4.357 4.350 -0.000 0.000 0.293 20 T C 1.599 176.298 174.700 -0.001 0.000 1.005 20 T CA 0.009 62.113 62.100 0.008 0.000 1.162 20 T CB 0.665 69.538 68.868 0.008 0.000 0.968 20 T HN 0.510 nan 8.240 nan 0.000 0.530 21 T N 3.110 117.660 114.554 -0.005 0.000 2.824 21 T HA 0.119 4.469 4.350 -0.000 0.000 0.238 21 T C 2.279 176.971 174.700 -0.014 0.000 1.067 21 T CA 0.634 62.727 62.100 -0.011 0.000 1.286 21 T CB -0.407 68.454 68.868 -0.011 0.000 0.980 21 T HN 0.676 nan 8.240 nan 0.000 0.414 22 A N 0.728 123.541 122.820 -0.011 0.000 2.072 22 A HA 0.529 4.849 4.320 -0.000 0.000 0.216 22 A C 2.342 179.919 177.584 -0.010 0.000 1.156 22 A CA 1.166 53.196 52.037 -0.012 0.000 0.701 22 A CB -0.731 18.263 19.000 -0.011 0.000 0.816 22 A HN 0.498 nan 8.150 nan 0.000 0.458 23 A N -0.576 122.239 122.820 -0.008 0.000 2.119 23 A HA 0.080 4.400 4.320 -0.000 0.000 0.217 23 A C 2.241 179.821 177.584 -0.007 0.000 1.153 23 A CA 1.654 53.688 52.037 -0.006 0.000 0.692 23 A CB -0.390 18.608 19.000 -0.003 0.000 0.799 23 A HN 0.395 nan 8.150 nan 0.000 0.458 24 S N -1.780 113.915 115.700 -0.009 0.000 2.371 24 S HA 0.307 4.777 4.470 -0.000 0.000 0.221 24 S C 1.863 176.451 174.600 -0.019 0.000 1.036 24 S CA 1.203 59.395 58.200 -0.013 0.000 0.965 24 S CB -0.140 63.050 63.200 -0.016 0.000 0.845 24 S HN 1.471 nan 8.310 nan 0.000 0.475 25 G N 1.517 110.304 108.800 -0.021 0.000 2.320 25 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.242 25 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.242 25 G C 0.273 175.153 174.900 -0.033 0.000 1.033 25 G CA 0.154 45.240 45.100 -0.023 0.000 0.620 25 G HN 0.442 nan 8.290 nan 0.000 0.517 26 R N 0.138 120.613 120.500 -0.042 0.000 2.707 26 R HA 0.613 4.953 4.340 -0.000 0.000 0.270 26 R C 0.644 176.904 176.300 -0.066 0.000 1.083 26 R CA -0.198 55.865 56.100 -0.062 0.000 1.182 26 R CB 0.395 30.642 30.300 -0.088 0.000 1.084 26 R HN 0.327 nan 8.270 nan 0.000 0.528 27 L N 1.153 122.328 121.223 -0.080 0.000 2.387 27 L HA 0.521 4.861 4.340 -0.000 0.000 0.266 27 L C 0.312 177.124 176.870 -0.096 0.000 1.059 27 L CA -0.872 53.925 54.840 -0.072 0.000 0.801 27 L CB 0.902 42.925 42.059 -0.061 0.000 1.223 27 L HN 0.593 nan 8.230 nan 0.000 0.456 28 R N 1.158 121.616 120.500 -0.070 0.000 2.670 28 R HA 0.706 5.046 4.340 -0.000 0.000 0.289 28 R C -1.391 174.884 176.300 -0.040 0.000 0.965 28 R CA -0.858 55.201 56.100 -0.068 0.000 0.899 28 R CB 1.731 32.009 30.300 -0.037 0.000 1.173 28 R HN 0.390 nan 8.270 nan 0.000 0.456 29 L N 2.743 123.948 121.223 -0.031 0.000 2.276 29 L HA 0.391 4.731 4.340 -0.000 0.000 0.286 29 L C 0.146 177.053 176.870 0.062 0.000 1.024 29 L CA 0.019 54.868 54.840 0.015 0.000 0.826 29 L CB 1.506 43.574 42.059 0.016 0.000 1.211 29 L HN 0.988 nan 8.230 nan 0.000 0.422 30 S N 4.331 120.070 115.700 0.064 0.000 2.484 30 S HA 0.703 5.173 4.470 -0.000 0.000 0.256 30 S C 0.097 174.785 174.600 0.147 0.000 1.223 30 S CA 0.166 58.419 58.200 0.089 0.000 1.002 30 S CB 1.012 64.255 63.200 0.072 0.000 1.043 30 S HN 1.836 nan 8.310 nan 0.000 0.517 31 V N 0.272 120.302 119.914 0.193 0.000 3.127 31 V HA 0.200 4.320 4.120 -0.000 0.000 0.236 31 V C -1.725 174.642 176.094 0.454 0.000 1.798 31 V CA -0.545 61.932 62.300 0.295 0.000 0.840 31 V CB 0.396 32.406 31.823 0.312 0.000 1.177 31 V HN 1.103 nan 8.190 nan 0.000 0.520 32 Y N 6.739 127.233 120.300 0.324 0.000 2.756 32 Y HA 0.535 5.085 4.550 -0.000 0.000 0.300 32 Y C 1.306 177.435 175.900 0.382 0.000 1.113 32 Y CA -0.509 57.814 58.100 0.372 0.000 1.291 32 Y CB 0.261 38.853 38.460 0.221 0.000 1.175 32 Y HN 0.712 nan 8.280 nan 0.000 0.534 33 R N 0.261 120.900 120.500 0.233 0.000 4.219 33 R HA -0.048 4.292 4.340 -0.000 0.000 0.203 33 R C 1.715 177.507 176.300 -0.847 0.000 2.173 33 R CA 0.573 56.432 56.100 -0.402 0.000 1.776 33 R CB -0.263 29.829 30.300 -0.347 0.000 1.150 33 R HN 0.259 nan 8.270 nan 0.000 0.637 34 S N -1.142 114.192 115.700 -0.610 0.000 2.456 34 S HA 0.019 4.489 4.470 -0.000 0.000 0.224 34 S C 0.994 175.380 174.600 -0.357 0.000 1.035 34 S CA 0.284 58.230 58.200 -0.424 0.000 0.940 34 S CB 0.322 63.413 63.200 -0.183 0.000 0.799 34 S HN 0.414 nan 8.310 nan 0.000 0.508 35 S N -0.118 115.322 115.700 -0.433 0.000 2.713 35 S HA 0.496 4.966 4.470 -0.000 0.000 0.296 35 S C -0.403 174.082 174.600 -0.192 0.000 1.114 35 S CA -0.544 57.512 58.200 -0.240 0.000 0.997 35 S CB 0.527 63.627 63.200 -0.166 0.000 1.249 35 S HN 0.067 nan 8.310 nan 0.000 0.534 36 K N 1.530 121.873 120.400 -0.094 0.000 2.675 36 K HA 0.256 4.576 4.320 -0.000 0.000 0.213 36 K C -0.490 176.109 176.600 -0.002 0.000 1.074 36 K CA 0.073 56.320 56.287 -0.067 0.000 1.172 36 K CB -0.538 31.931 32.500 -0.051 0.000 0.927 36 K HN 0.596 nan 8.250 nan 0.000 0.471 37 H N 0.425 119.406 119.070 -0.148 0.000 2.471 37 H HA 0.277 4.833 4.556 -0.000 0.000 0.234 37 H C -0.233 174.976 175.328 -0.198 0.000 1.388 37 H CA -1.613 54.336 56.048 -0.165 0.000 1.198 37 H CB -0.588 29.091 29.762 -0.138 0.000 1.714 37 H HN 0.145 nan 8.280 nan 0.000 0.536 38 I N 0.177 120.627 120.570 -0.201 0.000 3.466 38 I HA -0.077 4.093 4.170 -0.000 0.000 0.272 38 I C -0.208 175.741 176.117 -0.280 0.000 1.305 38 I CA 1.021 62.236 61.300 -0.142 0.000 1.307 38 I CB 0.393 38.375 38.000 -0.029 0.000 1.365 38 I HN 0.566 nan 8.210 nan 0.000 0.629 39 Y N 3.117 123.412 120.300 -0.008 0.000 2.459 39 Y HA 0.399 4.949 4.550 -0.000 0.000 0.271 39 Y C 1.454 177.367 175.900 0.020 0.000 1.063 39 Y CA -0.069 58.014 58.100 -0.028 0.000 1.216 39 Y CB 0.161 38.600 38.460 -0.034 0.000 1.335 39 Y HN 0.808 nan 8.280 nan 0.000 0.550 40 A N 1.960 124.899 122.820 0.199 0.000 2.462 40 A HA -0.313 4.007 4.320 -0.000 0.000 0.294 40 A C 0.214 177.865 177.584 0.112 0.000 1.461 40 A CA 1.044 53.165 52.037 0.140 0.000 0.765 40 A CB -1.924 17.142 19.000 0.109 0.000 1.071 40 A HN 0.624 nan 8.150 nan 0.000 0.401 41 Q N -0.769 119.092 119.800 0.102 0.000 2.394 41 Q HA 0.573 4.913 4.340 -0.000 0.000 0.248 41 Q C -0.054 175.958 176.000 0.020 0.000 0.992 41 Q CA 0.105 55.929 55.803 0.036 0.000 0.888 41 Q CB 0.544 29.271 28.738 -0.017 0.000 1.257 41 Q HN 0.597 nan 8.270 nan 0.000 0.462 42 I N 3.914 124.483 120.570 -0.002 0.000 2.478 42 I HA 0.368 4.538 4.170 -0.000 0.000 0.287 42 I C -1.277 174.826 176.117 -0.024 0.000 1.042 42 I CA -0.554 60.739 61.300 -0.012 0.000 1.067 42 I CB 1.469 39.464 38.000 -0.009 0.000 1.233 42 I HN 0.572 nan 8.210 nan 0.000 0.431 43 I N 5.436 125.989 120.570 -0.029 0.000 3.108 43 I HA 0.486 4.656 4.170 -0.000 0.000 0.312 43 I C -0.130 175.968 176.117 -0.032 0.000 1.095 43 I CA -0.691 60.590 61.300 -0.032 0.000 1.000 43 I CB 1.446 39.426 38.000 -0.034 0.000 1.229 43 I HN 0.374 nan 8.210 nan 0.000 0.454 44 D N 2.220 122.602 120.400 -0.029 0.000 2.256 44 D HA 0.118 4.758 4.640 -0.000 0.000 0.240 44 D C 0.401 176.685 176.300 -0.026 0.000 1.062 44 D CA -0.269 53.715 54.000 -0.028 0.000 0.832 44 D CB 1.422 42.207 40.800 -0.025 0.000 1.135 44 D HN 0.681 nan 8.370 nan 0.000 0.484 45 D N 3.373 123.757 120.400 -0.026 0.000 2.958 45 D HA -0.401 4.239 4.640 -0.000 0.000 0.309 45 D C 1.462 177.750 176.300 -0.020 0.000 1.093 45 D CA 2.763 56.749 54.000 -0.023 0.000 1.071 45 D CB -1.065 39.723 40.800 -0.021 0.000 1.220 45 D HN 0.493 nan 8.370 nan 0.000 0.496 46 S N 1.360 117.049 115.700 -0.018 0.000 2.462 46 S HA -0.213 4.257 4.470 -0.000 0.000 0.219 46 S C 1.169 175.758 174.600 -0.018 0.000 1.048 46 S CA 0.622 58.812 58.200 -0.017 0.000 1.119 46 S CB -0.900 62.291 63.200 -0.015 0.000 1.100 46 S HN 0.394 nan 8.310 nan 0.000 0.411 47 R N 2.222 122.711 120.500 -0.018 0.000 2.484 47 R HA 0.296 4.636 4.340 -0.000 0.000 0.293 47 R C 0.808 177.095 176.300 -0.022 0.000 1.023 47 R CA 0.341 56.429 56.100 -0.019 0.000 1.037 47 R CB -0.283 30.006 30.300 -0.018 0.000 0.951 47 R HN 0.609 nan 8.270 nan 0.000 0.418 48 G N 3.707 112.492 108.800 -0.024 0.000 3.180 48 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.252 48 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.252 48 G C -0.078 174.803 174.900 -0.032 0.000 0.871 48 G CA -0.229 44.854 45.100 -0.029 0.000 1.979 48 G HN 0.565 nan 8.290 nan 0.000 0.624 49 Q N 0.483 120.265 119.800 -0.030 0.000 2.290 49 Q HA 0.286 4.626 4.340 -0.000 0.000 0.259 49 Q C -0.449 175.531 176.000 -0.033 0.000 0.941 49 Q CA -0.276 55.508 55.803 -0.030 0.000 0.912 49 Q CB 1.770 30.494 28.738 -0.024 0.000 1.244 49 Q HN 0.157 nan 8.270 nan 0.000 0.441 50 T N 3.887 118.418 114.554 -0.038 0.000 2.728 50 T HA 0.170 4.520 4.350 -0.000 0.000 0.296 50 T C 0.592 175.275 174.700 -0.029 0.000 0.940 50 T CA -0.261 61.815 62.100 -0.040 0.000 1.013 50 T CB 0.528 69.361 68.868 -0.059 0.000 0.912 50 T HN 0.318 nan 8.240 nan 0.000 0.484 51 L N 3.113 124.322 121.223 -0.023 0.000 2.129 51 L HA 0.334 4.674 4.340 -0.000 0.000 0.200 51 L C 2.470 179.335 176.870 -0.008 0.000 1.159 51 L CA 1.237 56.068 54.840 -0.016 0.000 0.795 51 L CB -1.340 40.709 42.059 -0.016 0.000 0.951 51 L HN 0.696 nan 8.230 nan 0.000 0.463 52 A N -0.292 122.526 122.820 -0.004 0.000 1.839 52 A HA 0.388 4.708 4.320 -0.000 0.000 0.213 52 A C 0.844 178.437 177.584 0.014 0.000 1.274 52 A CA 1.109 53.149 52.037 0.006 0.000 0.608 52 A CB -1.238 17.767 19.000 0.007 0.000 0.920 52 A HN 1.046 nan 8.150 nan 0.000 0.465 53 A N -2.514 120.320 122.820 0.023 0.000 2.012 53 A HA 0.447 4.767 4.320 -0.000 0.000 0.504 53 A C -0.055 177.569 177.584 0.066 0.000 0.596 53 A CA 0.496 52.558 52.037 0.042 0.000 0.413 53 A CB -1.639 17.374 19.000 0.022 0.000 2.918 53 A HN 2.409 nan 8.150 nan 0.000 0.406 54 A N 3.562 126.432 122.820 0.084 0.000 2.702 54 A HA 0.783 5.103 4.320 -0.000 0.000 0.305 54 A C 0.669 178.314 177.584 0.101 0.000 1.213 54 A CA 0.671 52.759 52.037 0.085 0.000 0.745 54 A CB 0.052 19.088 19.000 0.060 0.000 1.161 54 A HN 2.343 nan 8.150 nan 0.000 0.445 55 S N 1.089 116.868 115.700 0.132 0.000 2.282 55 S HA 0.570 5.040 4.470 -0.000 0.000 0.184 55 S C 0.698 175.331 174.600 0.055 0.000 1.310 55 S CA 0.514 58.771 58.200 0.096 0.000 1.682 55 S CB 0.198 63.462 63.200 0.106 0.000 0.641 55 S HN 0.854 nan 8.310 nan 0.000 0.404 56 S N -0.643 115.088 115.700 0.052 0.000 2.865 56 S HA 0.479 4.949 4.470 -0.000 0.000 0.229 56 S C 0.648 175.296 174.600 0.079 0.000 0.759 56 S CA -0.007 58.227 58.200 0.055 0.000 1.142 56 S CB -0.001 63.218 63.200 0.032 0.000 1.380 56 S HN 0.784 nan 8.310 nan 0.000 0.525 57 A N 1.284 124.175 122.820 0.118 0.000 1.975 57 A HA 0.579 4.899 4.320 -0.000 0.000 0.215 57 A C 1.424 179.026 177.584 0.030 0.000 1.170 57 A CA 0.964 53.047 52.037 0.077 0.000 0.656 57 A CB -0.303 18.805 19.000 0.179 0.000 0.821 57 A HN 0.681 nan 8.150 nan 0.000 0.449 58 A N 0.501 123.352 122.820 0.051 0.000 2.981 58 A HA 0.542 4.862 4.320 -0.000 0.000 0.280 58 A C 0.174 177.770 177.584 0.021 0.000 1.743 58 A CA -0.205 51.852 52.037 0.034 0.000 1.430 58 A CB -1.458 17.568 19.000 0.044 0.000 1.085 58 A HN 0.834 nan 8.150 nan 0.000 0.597 59 L N -0.191 121.036 121.223 0.007 0.000 0.585 59 L HA -0.207 4.133 4.340 -0.000 0.000 0.356 59 L C 1.126 177.999 176.870 0.005 0.000 0.995 59 L CA 0.739 55.580 54.840 0.002 0.000 1.223 59 L CB -0.272 41.789 42.059 0.004 0.000 0.010 59 L HN 0.790 nan 8.230 nan 0.000 0.091 60 K N -0.301 120.099 120.400 -0.001 0.000 2.589 60 K HA 0.163 4.483 4.320 -0.000 0.000 0.218 60 K C 0.510 177.108 176.600 -0.002 0.000 1.468 60 K CA 0.808 57.095 56.287 -0.000 0.000 1.002 60 K CB 0.803 33.300 32.500 -0.005 0.000 1.200 60 K HN 1.452 nan 8.250 nan 0.000 0.614 61 S N -0.364 115.334 115.700 -0.004 0.000 3.586 61 S HA -0.137 4.333 4.470 -0.000 0.000 0.309 61 S C 1.116 175.712 174.600 -0.007 0.000 1.195 61 S CA 1.904 60.101 58.200 -0.004 0.000 0.895 61 S CB -2.374 60.825 63.200 -0.002 0.000 0.983 61 S HN 1.577 nan 8.310 nan 0.000 0.563 62 G N 0.686 109.480 108.800 -0.009 0.000 2.259 62 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.217 62 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.217 62 G C -0.250 174.642 174.900 -0.013 0.000 1.001 62 G CA -0.039 45.054 45.100 -0.012 0.000 0.627 62 G HN 0.937 nan 8.290 nan 0.000 0.501 63 N N 1.430 120.123 118.700 -0.012 0.000 2.422 63 N HA 0.466 5.206 4.740 -0.000 0.000 0.264 63 N C 1.133 176.634 175.510 -0.015 0.000 1.063 63 N CA 0.129 53.171 53.050 -0.014 0.000 0.959 63 N CB 0.782 39.262 38.487 -0.011 0.000 1.087 63 N HN 0.381 nan 8.380 nan 0.000 0.483 64 K N 0.176 120.564 120.400 -0.021 0.000 2.511 64 K HA 0.030 4.350 4.320 -0.000 0.000 0.206 64 K C 1.172 177.751 176.600 -0.035 0.000 1.333 64 K CA 0.616 56.888 56.287 -0.024 0.000 0.957 64 K CB -0.044 32.439 32.500 -0.028 0.000 1.172 64 K HN 0.543 nan 8.250 nan 0.000 0.547 65 T N -1.913 112.619 114.554 -0.037 0.000 2.959 65 T HA 0.175 4.525 4.350 -0.000 0.000 0.254 65 T C 0.898 175.576 174.700 -0.037 0.000 1.003 65 T CA 0.066 62.138 62.100 -0.046 0.000 0.950 65 T CB 0.242 69.081 68.868 -0.048 0.000 1.090 65 T HN -0.039 nan 8.240 nan 0.000 0.503 66 D N 2.578 122.961 120.400 -0.029 0.000 2.216 66 D HA -0.012 4.628 4.640 -0.000 0.000 0.208 66 D C 1.852 178.140 176.300 -0.020 0.000 0.960 66 D CA 1.629 55.615 54.000 -0.024 0.000 0.861 66 D CB -0.377 40.411 40.800 -0.020 0.000 0.985 66 D HN 0.588 nan 8.370 nan 0.000 0.493 67 T N 0.165 114.710 114.554 -0.015 0.000 3.309 67 T HA 0.101 4.451 4.350 -0.000 0.000 0.265 67 T C 1.827 176.523 174.700 -0.007 0.000 1.194 67 T CA 0.572 62.667 62.100 -0.008 0.000 1.037 67 T CB -0.262 68.605 68.868 -0.003 0.000 0.917 67 T HN 0.110 nan 8.240 nan 0.000 0.558 68 A N 2.488 125.300 122.820 -0.015 0.000 1.879 68 A HA -0.145 4.175 4.320 -0.000 0.000 0.222 68 A C 2.797 180.380 177.584 -0.002 0.000 1.368 68 A CA 2.609 54.637 52.037 -0.015 0.000 0.707 68 A CB -1.637 17.345 19.000 -0.029 0.000 0.846 68 A HN 0.875 nan 8.150 nan 0.000 0.468 69 A N -1.189 121.629 122.820 -0.004 0.000 2.015 69 A HA 0.272 4.592 4.320 -0.000 0.000 0.219 69 A C 2.476 180.067 177.584 0.012 0.000 1.163 69 A CA 1.940 53.980 52.037 0.005 0.000 0.646 69 A CB -1.033 17.967 19.000 -0.001 0.000 0.806 69 A HN 1.397 nan 8.150 nan 0.000 0.448 70 A N -0.216 122.609 122.820 0.008 0.000 1.884 70 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 70 A C 2.381 179.977 177.584 0.021 0.000 1.197 70 A CA 2.279 54.323 52.037 0.012 0.000 0.637 70 A CB -1.208 17.798 19.000 0.009 0.000 0.827 70 A HN 1.178 nan 8.150 nan 0.000 0.450 71 V N -0.380 119.548 119.914 0.024 0.000 2.871 71 V HA 0.088 4.208 4.120 -0.000 0.000 0.256 71 V C 2.081 178.200 176.094 0.042 0.000 1.082 71 V CA 2.247 64.568 62.300 0.035 0.000 1.105 71 V CB -0.678 31.166 31.823 0.035 0.000 0.713 71 V HN 0.497 nan 8.190 nan 0.000 0.473 72 G N -0.249 108.574 108.800 0.039 0.000 2.395 72 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.214 72 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.214 72 G C 1.596 176.519 174.900 0.040 0.000 1.177 72 G CA 0.807 45.935 45.100 0.047 0.000 0.794 72 G HN 0.529 nan 8.290 nan 0.000 0.532 73 K N 0.520 120.938 120.400 0.031 0.000 2.097 73 K HA 0.128 4.448 4.320 -0.000 0.000 0.205 73 K C 2.601 179.216 176.600 0.025 0.000 1.050 73 K CA 1.058 57.360 56.287 0.025 0.000 0.938 73 K CB -0.219 32.292 32.500 0.019 0.000 0.718 73 K HN 0.198 nan 8.250 nan 0.000 0.442 74 A N 0.675 123.512 122.820 0.027 0.000 2.168 74 A HA -0.049 4.271 4.320 -0.000 0.000 0.215 74 A C 1.790 179.393 177.584 0.032 0.000 1.152 74 A CA 0.736 52.789 52.037 0.028 0.000 0.716 74 A CB -0.202 18.816 19.000 0.031 0.000 0.794 74 A HN 0.355 nan 8.150 nan 0.000 0.465 75 L N -1.128 120.116 121.223 0.035 0.000 2.185 75 L HA 0.343 4.683 4.340 -0.000 0.000 0.198 75 L C 2.611 179.497 176.870 0.028 0.000 1.079 75 L CA 1.697 56.558 54.840 0.036 0.000 0.780 75 L CB -0.979 41.108 42.059 0.046 0.000 0.955 75 L HN 0.233 nan 8.230 nan 0.000 0.462 76 A N 0.252 123.089 122.820 0.028 0.000 1.896 76 A HA -0.307 4.013 4.320 -0.000 0.000 0.220 76 A C 2.428 180.022 177.584 0.017 0.000 1.206 76 A CA 2.810 54.861 52.037 0.022 0.000 0.647 76 A CB -1.478 17.537 19.000 0.025 0.000 0.828 76 A HN 0.630 nan 8.150 nan 0.000 0.455 77 A N -0.476 122.355 122.820 0.018 0.000 1.858 77 A HA 0.132 4.452 4.320 -0.000 0.000 0.216 77 A C 2.589 180.181 177.584 0.014 0.000 1.190 77 A CA 2.557 54.603 52.037 0.015 0.000 0.617 77 A CB -1.317 17.693 19.000 0.016 0.000 0.827 77 A HN 1.385 nan 8.150 nan 0.000 0.443 78 A N -0.066 122.765 122.820 0.018 0.000 1.971 78 A HA -0.044 4.276 4.320 -0.000 0.000 0.222 78 A C 2.481 180.073 177.584 0.012 0.000 1.182 78 A CA 2.664 54.711 52.037 0.018 0.000 0.649 78 A CB -1.144 17.870 19.000 0.024 0.000 0.818 78 A HN 1.287 nan 8.150 nan 0.000 0.458 79 A N -0.398 122.429 122.820 0.010 0.000 1.978 79 A HA 0.117 4.437 4.320 -0.000 0.000 0.220 79 A C 2.484 180.069 177.584 0.003 0.000 1.170 79 A CA 2.123 54.163 52.037 0.004 0.000 0.636 79 A CB -1.010 17.991 19.000 0.001 0.000 0.810 79 A HN 1.258 nan 8.150 nan 0.000 0.448 80 A N 0.082 122.905 122.820 0.005 0.000 1.917 80 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 80 A C 1.761 179.347 177.584 0.003 0.000 1.182 80 A CA 1.693 53.732 52.037 0.004 0.000 0.633 80 A CB -0.548 18.456 19.000 0.006 0.000 0.819 80 A HN 0.659 nan 8.150 nan 0.000 0.448 81 E N -1.042 119.161 120.200 0.005 0.000 2.512 81 E HA -0.043 4.307 4.350 -0.000 0.000 0.195 81 E C 1.031 177.632 176.600 0.002 0.000 1.083 81 E CA 0.289 56.691 56.400 0.004 0.000 0.873 81 E CB 0.159 29.862 29.700 0.006 0.000 0.897 81 E HN 0.401 nan 8.360 nan 0.000 0.514 82 K N -1.049 119.351 120.400 0.000 0.000 2.443 82 K HA 0.118 4.438 4.320 -0.000 0.000 0.200 82 K C 0.871 177.469 176.600 -0.004 0.000 1.278 82 K CA 0.766 57.052 56.287 -0.002 0.000 0.925 82 K CB 1.136 33.634 32.500 -0.003 0.000 1.225 82 K HN 0.138 nan 8.250 nan 0.000 0.514 83 G N 2.785 111.583 108.800 -0.004 0.000 2.452 83 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.275 83 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.275 83 G C -0.425 174.470 174.900 -0.008 0.000 1.131 83 G CA -0.219 44.879 45.100 -0.005 0.000 1.031 83 G HN 0.064 nan 8.290 nan 0.000 0.511 84 I N -0.258 120.306 120.570 -0.010 0.000 2.577 84 I HA 0.550 4.720 4.170 -0.000 0.000 0.300 84 I C 1.243 177.350 176.117 -0.017 0.000 0.990 84 I CA -0.335 60.955 61.300 -0.016 0.000 1.283 84 I CB 1.771 39.759 38.000 -0.021 0.000 1.411 84 I HN 0.279 nan 8.210 nan 0.000 0.515 85 K N 2.013 122.399 120.400 -0.023 0.000 2.412 85 K HA 0.263 4.583 4.320 -0.000 0.000 0.201 85 K C -0.215 176.364 176.600 -0.034 0.000 1.275 85 K CA 0.167 56.441 56.287 -0.022 0.000 0.910 85 K CB 0.625 33.114 32.500 -0.018 0.000 1.346 85 K HN 0.454 nan 8.250 nan 0.000 0.490 86 Q N 1.857 121.630 119.800 -0.045 0.000 2.341 86 Q HA 0.362 4.702 4.340 -0.000 0.000 0.268 86 Q C -0.913 175.029 176.000 -0.097 0.000 1.013 86 Q CA -0.481 55.281 55.803 -0.068 0.000 0.798 86 Q CB 2.133 30.836 28.738 -0.058 0.000 1.253 86 Q HN 0.058 nan 8.270 nan 0.000 0.457 87 V N 1.046 120.873 119.914 -0.144 0.000 3.181 87 V HA 0.749 4.869 4.120 -0.000 0.000 0.314 87 V C -0.372 175.507 176.094 -0.359 0.000 1.173 87 V CA -0.871 61.316 62.300 -0.188 0.000 1.052 87 V CB 2.578 34.312 31.823 -0.149 0.000 1.123 87 V HN 0.446 nan 8.190 nan 0.000 0.454 88 V N 0.770 120.442 119.914 -0.403 0.000 2.752 88 V HA 0.298 4.418 4.120 -0.000 0.000 0.302 88 V C -0.736 175.079 176.094 -0.465 0.000 1.133 88 V CA -0.556 61.317 62.300 -0.712 0.000 0.919 88 V CB 1.628 33.206 31.823 -0.410 0.000 1.026 88 V HN 0.733 nan 8.190 nan 0.000 0.429 89 F N 2.404 122.349 119.950 -0.009 0.000 2.591 89 F HA 0.213 4.740 4.527 -0.000 0.000 0.378 89 F C 1.103 176.899 175.800 -0.008 0.000 1.181 89 F CA -1.541 56.459 58.000 -0.001 0.000 1.340 89 F CB -1.079 37.909 39.000 -0.020 0.000 1.749 89 F HN 0.681 nan 8.300 nan 0.000 0.662 90 D N 2.062 122.573 120.400 0.185 0.000 2.941 90 D HA -0.085 4.555 4.640 -0.000 0.000 0.236 90 D C 0.862 177.210 176.300 0.080 0.000 1.147 90 D CA -0.283 53.792 54.000 0.125 0.000 0.975 90 D CB 0.092 40.926 40.800 0.056 0.000 1.162 90 D HN 0.469 nan 8.370 nan 0.000 0.444 91 R N -0.154 120.410 120.500 0.106 0.000 2.980 91 R HA 0.225 4.565 4.340 -0.000 0.000 0.285 91 R C 0.188 176.452 176.300 -0.060 0.000 1.072 91 R CA 0.409 56.539 56.100 0.050 0.000 1.203 91 R CB -0.431 29.940 30.300 0.119 0.000 1.163 91 R HN 0.150 nan 8.270 nan 0.000 0.545 92 G N -0.623 108.041 108.800 -0.226 0.000 3.341 92 G HA2 0.185 4.145 3.960 -0.000 0.000 0.177 92 G HA3 0.185 4.145 3.960 -0.000 0.000 0.177 92 G C 0.675 175.453 174.900 -0.203 0.000 1.236 92 G CA 0.063 44.992 45.100 -0.286 0.000 0.888 92 G HN 0.555 nan 8.290 nan 0.000 0.644 93 S N -0.235 115.335 115.700 -0.217 0.000 2.374 93 S HA -0.125 4.345 4.470 -0.000 0.000 0.227 93 S C 0.830 175.516 174.600 0.143 0.000 1.037 93 S CA 0.901 59.103 58.200 0.002 0.000 1.024 93 S CB -0.792 62.460 63.200 0.086 0.000 0.861 93 S HN 0.380 nan 8.310 nan 0.000 0.456 94 Y N 2.640 122.969 120.300 0.049 0.000 2.867 94 Y HA -0.103 4.447 4.550 -0.000 0.000 0.367 94 Y C 0.636 176.582 175.900 0.076 0.000 1.310 94 Y CA -0.159 57.974 58.100 0.055 0.000 1.655 94 Y CB -0.597 37.904 38.460 0.067 0.000 1.181 94 Y HN 0.119 nan 8.280 nan 0.000 0.533 95 K N 5.308 125.840 120.400 0.220 0.000 2.231 95 K HA 0.039 4.359 4.320 -0.000 0.000 0.255 95 K C -0.562 176.173 176.600 0.225 0.000 1.108 95 K CA -0.808 55.583 56.287 0.173 0.000 0.997 95 K CB 0.083 32.645 32.500 0.104 0.000 1.549 95 K HN 0.507 nan 8.250 nan 0.000 0.419 96 Y N 2.237 122.594 120.300 0.094 0.000 2.735 96 Y HA -0.349 4.201 4.550 -0.000 0.000 0.332 96 Y C 0.454 176.424 175.900 0.117 0.000 1.174 96 Y CA 1.271 59.419 58.100 0.080 0.000 1.177 96 Y CB -0.630 37.839 38.460 0.016 0.000 1.266 96 Y HN 0.627 nan 8.280 nan 0.000 0.353 97 H N 1.723 120.701 119.070 -0.152 0.000 4.862 97 H HA 0.489 5.045 4.556 -0.000 0.000 0.106 97 H C 1.479 176.660 175.328 -0.245 0.000 1.287 97 H CA 0.921 56.864 56.048 -0.175 0.000 0.795 97 H CB 0.252 29.967 29.762 -0.078 0.000 1.576 97 H HN 0.376 nan 8.280 nan 0.000 0.231 98 G N -0.293 108.304 108.800 -0.339 0.000 2.621 98 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.209 98 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.209 98 G C 1.326 176.136 174.900 -0.149 0.000 1.379 98 G CA 0.299 45.194 45.100 -0.342 0.000 0.766 98 G HN 0.443 nan 8.290 nan 0.000 0.599 99 R N 0.206 120.671 120.500 -0.058 0.000 2.133 99 R HA -0.059 4.281 4.340 -0.000 0.000 0.247 99 R C 2.152 178.423 176.300 -0.048 0.000 1.151 99 R CA 2.027 58.093 56.100 -0.057 0.000 0.971 99 R CB -0.913 29.346 30.300 -0.068 0.000 0.866 99 R HN 0.281 nan 8.270 nan 0.000 0.447 100 V N 0.900 120.796 119.914 -0.030 0.000 2.446 100 V HA -0.096 4.024 4.120 -0.000 0.000 0.244 100 V C 2.416 178.518 176.094 0.013 0.000 1.039 100 V CA 1.727 64.052 62.300 0.042 0.000 1.045 100 V CB -0.350 31.564 31.823 0.152 0.000 0.681 100 V HN 0.482 nan 8.190 nan 0.000 0.459 101 K N 0.065 120.364 120.400 -0.168 0.000 2.218 101 K HA -0.157 4.163 4.320 -0.000 0.000 0.205 101 K C 1.906 178.442 176.600 -0.107 0.000 1.046 101 K CA 1.490 57.580 56.287 -0.329 0.000 0.933 101 K CB -0.335 31.808 32.500 -0.595 0.000 0.728 101 K HN 0.593 nan 8.250 nan 0.000 0.454 102 A N 1.732 124.508 122.820 -0.075 0.000 1.821 102 A HA -0.196 4.124 4.320 -0.000 0.000 0.215 102 A C 2.030 179.626 177.584 0.021 0.000 1.216 102 A CA 1.520 53.538 52.037 -0.032 0.000 0.615 102 A CB -1.118 17.862 19.000 -0.033 0.000 0.862 102 A HN 0.423 nan 8.150 nan 0.000 0.450 103 L N -0.918 120.327 121.223 0.038 0.000 2.151 103 L HA -0.341 3.999 4.340 -0.000 0.000 0.219 103 L C 2.580 179.507 176.870 0.096 0.000 1.083 103 L CA 1.807 56.687 54.840 0.067 0.000 0.782 103 L CB -0.398 41.712 42.059 0.087 0.000 0.891 103 L HN 0.540 nan 8.230 nan 0.000 0.439 104 A N -0.102 122.794 122.820 0.126 0.000 1.889 104 A HA -0.230 4.090 4.320 -0.000 0.000 0.209 104 A C 1.799 179.466 177.584 0.137 0.000 1.315 104 A CA 1.592 53.743 52.037 0.190 0.000 0.611 104 A CB -1.098 18.099 19.000 0.329 0.000 0.950 104 A HN 0.521 nan 8.150 nan 0.000 0.477 105 D N 0.208 120.677 120.400 0.115 0.000 2.191 105 D HA -0.279 4.361 4.640 -0.000 0.000 0.190 105 D C 2.153 178.487 176.300 0.056 0.000 1.007 105 D CA 1.978 56.026 54.000 0.079 0.000 0.865 105 D CB -0.634 40.188 40.800 0.037 0.000 0.929 105 D HN 0.457 nan 8.370 nan 0.000 0.447 106 A N 1.368 124.213 122.820 0.043 0.000 1.873 106 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 106 A C 2.402 180.010 177.584 0.040 0.000 1.193 106 A CA 2.958 55.015 52.037 0.033 0.000 0.629 106 A CB -0.809 18.206 19.000 0.026 0.000 0.826 106 A HN 0.317 nan 8.150 nan 0.000 0.447 107 A N -1.395 121.456 122.820 0.053 0.000 2.016 107 A HA 0.069 4.389 4.320 -0.000 0.000 0.217 107 A C 1.832 179.447 177.584 0.052 0.000 1.162 107 A CA 1.207 53.274 52.037 0.050 0.000 0.662 107 A CB -0.214 18.820 19.000 0.057 0.000 0.812 107 A HN 0.305 nan 8.150 nan 0.000 0.450 108 R N 0.828 121.372 120.500 0.072 0.000 4.624 108 R HA 0.073 4.413 4.340 -0.000 0.000 0.214 108 R C 0.499 176.833 176.300 0.057 0.000 2.026 108 R CA 1.031 57.178 56.100 0.078 0.000 1.676 108 R CB -0.811 29.561 30.300 0.122 0.000 1.291 108 R HN 0.800 nan 8.270 nan 0.000 0.739 109 E N -4.881 115.344 120.200 0.041 0.000 1.257 109 E HA -0.060 4.290 4.350 -0.000 0.000 0.203 109 E C 1.033 177.647 176.600 0.024 0.000 0.923 109 E CA 0.462 56.880 56.400 0.031 0.000 0.933 109 E CB -0.849 28.869 29.700 0.031 0.000 4.663 109 E HN 0.196 nan 8.360 nan 0.000 0.640 110 G N 1.522 110.337 108.800 0.025 0.000 2.744 110 G HA2 0.358 4.318 3.960 -0.000 0.000 0.211 110 G HA3 0.358 4.318 3.960 -0.000 0.000 0.211 110 G C 0.620 175.531 174.900 0.017 0.000 1.143 110 G CA 0.604 45.716 45.100 0.020 0.000 0.788 110 G HN 0.339 nan 8.290 nan 0.000 0.534 111 G N 0.000 108.810 108.800 0.016 0.000 5.446 111 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 111 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 111 G CA 0.000 45.107 45.100 0.011 0.000 0.502 111 G HN 0.000 nan 8.290 nan 0.000 0.925