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 2z4o_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 0.000 177.305 177.300 0.008 0.000 1.155 1 P CA 0.000 63.114 63.100 0.024 0.000 0.800 1 P CB 0.000 31.717 31.700 0.028 0.000 0.726 2 Q N 0.847 120.655 119.800 0.014 0.000 2.347 2 Q HA 0.630 4.970 4.340 -0.001 0.000 0.262 2 Q C -1.068 174.940 176.000 0.014 0.000 0.980 2 Q CA -0.591 55.217 55.803 0.009 0.000 0.867 2 Q CB 0.755 29.501 28.738 0.014 0.000 1.242 2 Q HN 0.361 nan 8.270 nan 0.000 0.453 3 I N 4.150 124.722 120.570 0.003 0.000 2.330 3 I HA 0.253 4.422 4.170 -0.001 0.000 0.289 3 I C 0.584 176.694 176.117 -0.012 0.000 1.001 3 I CA -0.607 60.696 61.300 0.006 0.000 1.193 3 I CB 1.694 39.693 38.000 -0.001 0.000 1.345 3 I HN 0.679 nan 8.210 nan 0.000 0.461 4 T N 3.535 118.091 114.554 0.002 0.000 2.788 4 T HA 0.458 4.808 4.350 -0.001 0.000 0.280 4 T C 0.458 175.101 174.700 -0.095 0.000 0.984 4 T CA -0.547 61.511 62.100 -0.069 0.000 0.972 4 T CB 1.206 70.056 68.868 -0.029 0.000 1.039 4 T HN 0.483 nan 8.240 nan 0.000 0.530 5 L N -0.481 120.590 121.223 -0.252 0.000 3.066 5 L HA 0.327 4.666 4.340 -0.001 0.000 0.265 5 L C 1.168 177.955 176.870 -0.139 0.000 1.232 5 L CA -0.558 54.177 54.840 -0.176 0.000 1.031 5 L CB -0.143 41.797 42.059 -0.198 0.000 1.379 5 L HN 0.774 nan 8.230 nan 0.000 0.563 6 W N 1.873 123.168 121.300 -0.008 0.000 2.350 6 W HA -0.145 4.514 4.660 -0.001 0.000 0.289 6 W C 1.397 177.910 176.519 -0.009 0.000 1.215 6 W CA 0.596 57.936 57.345 -0.009 0.000 1.236 6 W CB 0.121 29.578 29.460 -0.006 0.000 1.130 6 W HN 0.146 nan 8.180 nan 0.000 0.541 7 K N -0.384 120.137 120.400 0.203 0.000 2.349 7 K HA 0.573 4.892 4.320 -0.001 0.000 0.243 7 K C -0.444 176.191 176.600 0.059 0.000 1.058 7 K CA -1.093 55.263 56.287 0.115 0.000 0.871 7 K CB 0.805 33.365 32.500 0.100 0.000 1.337 7 K HN -0.298 nan 8.250 nan 0.000 0.469 8 R N 1.345 121.868 120.500 0.039 0.000 2.522 8 R HA 0.076 4.416 4.340 -0.001 0.000 0.284 8 R C -1.932 174.378 176.300 0.016 0.000 1.032 8 R CA -1.160 54.951 56.100 0.019 0.000 1.049 8 R CB 0.052 30.360 30.300 0.013 0.000 0.956 8 R HN 0.452 nan 8.270 nan 0.000 0.422 9 P HA 0.061 nan 4.420 nan 0.000 0.238 9 P C -0.723 176.578 177.300 0.003 0.000 1.794 9 P CA 0.143 63.245 63.100 0.003 0.000 1.088 9 P CB 0.162 31.857 31.700 -0.009 0.000 1.923 10 L N 2.903 124.131 121.223 0.008 0.000 2.350 10 L HA 0.483 4.823 4.340 -0.001 0.000 0.275 10 L C 0.914 177.789 176.870 0.009 0.000 1.099 10 L CA -0.655 54.190 54.840 0.007 0.000 0.808 10 L CB 1.396 43.460 42.059 0.009 0.000 1.149 10 L HN 0.126 nan 8.230 nan 0.000 0.442 11 V N -0.860 119.058 119.914 0.007 0.000 3.159 11 V HA 0.575 4.695 4.120 -0.001 0.000 0.308 11 V C -0.210 175.890 176.094 0.011 0.000 1.190 11 V CA -0.723 61.584 62.300 0.012 0.000 1.037 11 V CB 1.891 33.721 31.823 0.013 0.000 1.060 11 V HN 0.636 nan 8.190 nan 0.000 0.437 12 T N 3.907 118.470 114.554 0.015 0.000 2.817 12 T HA 0.686 5.036 4.350 -0.001 0.000 0.293 12 T C -0.009 174.701 174.700 0.015 0.000 0.964 12 T CA 0.119 62.226 62.100 0.012 0.000 1.085 12 T CB 0.536 69.412 68.868 0.012 0.000 0.921 12 T HN 0.976 nan 8.240 nan 0.000 0.502 13 I N -0.283 120.292 120.570 0.009 0.000 2.846 13 I HA 0.767 4.937 4.170 -0.001 0.000 0.307 13 I C -0.681 175.437 176.117 0.002 0.000 1.053 13 I CA -1.286 60.019 61.300 0.009 0.000 1.050 13 I CB 2.206 40.208 38.000 0.005 0.000 1.239 13 I HN 0.362 nan 8.210 nan 0.000 0.439 14 K N 5.335 125.736 120.400 0.003 0.000 2.358 14 K HA 0.692 5.012 4.320 -0.001 0.000 0.260 14 K C -1.747 174.847 176.600 -0.010 0.000 0.956 14 K CA -0.691 55.593 56.287 -0.005 0.000 0.834 14 K CB 1.951 34.449 32.500 -0.003 0.000 1.102 14 K HN 0.819 nan 8.250 nan 0.000 0.431 15 I N 2.877 123.435 120.570 -0.020 0.000 2.610 15 I HA 0.347 4.517 4.170 -0.001 0.000 0.289 15 I C 0.281 176.371 176.117 -0.045 0.000 1.163 15 I CA 0.081 61.361 61.300 -0.032 0.000 1.044 15 I CB 1.730 39.707 38.000 -0.038 0.000 1.251 15 I HN 0.883 nan 8.210 nan 0.000 0.424 16 G N 4.529 113.298 108.800 -0.051 0.000 2.225 16 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.267 16 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.267 16 G C 1.040 175.915 174.900 -0.042 0.000 1.024 16 G CA 0.433 45.497 45.100 -0.061 0.000 0.784 16 G HN 2.106 nan 8.290 nan 0.000 0.507 17 G N -2.016 106.766 108.800 -0.030 0.000 2.148 17 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.254 17 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.254 17 G C 0.133 175.020 174.900 -0.021 0.000 0.981 17 G CA 1.128 46.215 45.100 -0.022 0.000 0.670 17 G HN 1.204 nan 8.290 nan 0.000 0.528 18 Q N -0.651 119.134 119.800 -0.025 0.000 2.342 18 Q HA 0.687 5.027 4.340 -0.001 0.000 0.267 18 Q C 0.051 176.041 176.000 -0.018 0.000 1.038 18 Q CA -0.824 54.965 55.803 -0.023 0.000 0.832 18 Q CB 1.966 30.686 28.738 -0.029 0.000 1.323 18 Q HN 0.318 nan 8.270 nan 0.000 0.448 19 L N 2.507 123.722 121.223 -0.013 0.000 2.305 19 L HA 0.472 4.812 4.340 -0.001 0.000 0.281 19 L C -0.122 176.741 176.870 -0.010 0.000 1.085 19 L CA -0.086 54.749 54.840 -0.009 0.000 0.813 19 L CB 0.535 42.591 42.059 -0.006 0.000 1.157 19 L HN 0.419 nan 8.230 nan 0.000 0.436 20 K N 2.250 122.645 120.400 -0.009 0.000 2.482 20 K HA 0.379 4.698 4.320 -0.001 0.000 0.257 20 K C -1.175 175.423 176.600 -0.004 0.000 0.969 20 K CA -0.891 55.390 56.287 -0.009 0.000 0.842 20 K CB 2.859 35.350 32.500 -0.014 0.000 1.359 20 K HN 0.481 nan 8.250 nan 0.000 0.441 21 E N 1.171 121.368 120.200 -0.004 0.000 2.216 21 E HA 0.563 4.912 4.350 -0.001 0.000 0.279 21 E C -1.550 175.048 176.600 -0.003 0.000 0.997 21 E CA -0.556 55.844 56.400 -0.001 0.000 0.817 21 E CB 1.371 31.071 29.700 -0.000 0.000 1.096 21 E HN 0.632 nan 8.360 nan 0.000 0.393 22 A N 3.971 126.791 122.820 -0.001 0.000 2.556 22 A HA 0.476 4.796 4.320 -0.001 0.000 0.294 22 A C -1.733 175.849 177.584 -0.003 0.000 1.091 22 A CA -0.801 51.234 52.037 -0.003 0.000 0.704 22 A CB 1.394 20.392 19.000 -0.004 0.000 1.300 22 A HN 0.579 nan 8.150 nan 0.000 0.406 23 L N 1.467 122.687 121.223 -0.005 0.000 2.276 23 L HA 0.499 4.838 4.340 -0.001 0.000 0.286 23 L C -0.597 176.268 176.870 -0.009 0.000 1.061 23 L CA -0.189 54.647 54.840 -0.007 0.000 0.807 23 L CB 0.538 42.592 42.059 -0.009 0.000 1.177 23 L HN 0.572 nan 8.230 nan 0.000 0.429 24 L N 5.175 126.391 121.223 -0.011 0.000 2.407 24 L HA 0.236 4.575 4.340 -0.001 0.000 0.282 24 L C -0.365 176.494 176.870 -0.017 0.000 1.110 24 L CA 0.044 54.875 54.840 -0.015 0.000 0.863 24 L CB 0.118 42.165 42.059 -0.019 0.000 1.207 24 L HN 0.576 nan 8.230 nan 0.000 0.454 25 D N 1.902 122.293 120.400 -0.016 0.000 2.446 25 D HA 0.105 4.744 4.640 -0.001 0.000 0.251 25 D C 1.203 177.493 176.300 -0.017 0.000 1.137 25 D CA -0.383 53.606 54.000 -0.018 0.000 0.890 25 D CB 1.429 42.219 40.800 -0.017 0.000 1.071 25 D HN 0.562 nan 8.370 nan 0.000 0.528 26 T N -0.283 114.260 114.554 -0.018 0.000 3.007 26 T HA -0.002 4.348 4.350 -0.001 0.000 0.270 26 T C 1.728 176.419 174.700 -0.014 0.000 1.107 26 T CA 0.753 62.845 62.100 -0.013 0.000 1.118 26 T CB 0.040 68.902 68.868 -0.010 0.000 0.889 26 T HN 0.297 nan 8.240 nan 0.000 0.506 27 G N 0.708 109.496 108.800 -0.020 0.000 2.920 27 G HA2 0.467 4.426 3.960 -0.001 0.000 0.208 27 G HA3 0.467 4.426 3.960 -0.001 0.000 0.208 27 G C 0.488 175.374 174.900 -0.023 0.000 1.159 27 G CA 0.035 45.122 45.100 -0.022 0.000 0.784 27 G HN 0.815 nan 8.290 nan 0.000 0.535 28 A N 0.605 123.413 122.820 -0.020 0.000 2.249 28 A HA 0.510 4.830 4.320 -0.001 0.000 0.314 28 A C 0.733 178.310 177.584 -0.011 0.000 1.290 28 A CA -0.477 51.549 52.037 -0.019 0.000 0.893 28 A CB 0.714 19.704 19.000 -0.017 0.000 1.165 28 A HN 0.059 nan 8.150 nan 0.000 0.530 29 D N 1.056 121.450 120.400 -0.010 0.000 2.144 29 D HA -0.057 4.583 4.640 -0.001 0.000 0.199 29 D C -0.065 176.238 176.300 0.005 0.000 0.984 29 D CA 1.545 55.544 54.000 -0.001 0.000 0.834 29 D CB 0.222 41.023 40.800 0.003 0.000 0.955 29 D HN 0.603 nan 8.370 nan 0.000 0.465 30 D N -0.547 119.856 120.400 0.005 0.000 2.350 30 D HA 0.252 4.891 4.640 -0.001 0.000 0.238 30 D C -0.310 175.996 176.300 0.010 0.000 0.989 30 D CA -0.348 53.659 54.000 0.013 0.000 0.921 30 D CB 1.479 42.292 40.800 0.021 0.000 1.297 30 D HN -0.282 nan 8.370 nan 0.000 0.490 31 T N 0.563 115.128 114.554 0.017 0.000 2.771 31 T HA 0.444 4.794 4.350 -0.001 0.000 0.291 31 T C -0.130 174.581 174.700 0.019 0.000 0.954 31 T CA -0.429 61.680 62.100 0.015 0.000 1.045 31 T CB 0.671 69.549 68.868 0.018 0.000 0.917 31 T HN 0.048 nan 8.240 nan 0.000 0.484 32 V N 5.476 125.396 119.914 0.010 0.000 2.525 32 V HA 0.498 4.617 4.120 -0.001 0.000 0.299 32 V C -0.607 175.488 176.094 0.002 0.000 1.034 32 V CA -0.966 61.340 62.300 0.010 0.000 0.863 32 V CB 1.524 33.349 31.823 0.003 0.000 0.999 32 V HN 0.702 nan 8.190 nan 0.000 0.423 33 I N 3.400 123.970 120.570 0.001 0.000 2.603 33 I HA 0.441 4.611 4.170 -0.001 0.000 0.300 33 I C 0.667 176.774 176.117 -0.016 0.000 1.017 33 I CA -0.705 60.588 61.300 -0.011 0.000 1.098 33 I CB 2.107 40.094 38.000 -0.022 0.000 1.279 33 I HN 0.894 nan 8.210 nan 0.000 0.437 34 E N 4.512 124.700 120.200 -0.020 0.000 2.425 34 E HA 0.031 4.380 4.350 -0.001 0.000 0.258 34 E C -0.553 176.027 176.600 -0.033 0.000 1.151 34 E CA -0.513 55.873 56.400 -0.023 0.000 0.958 34 E CB 0.604 30.292 29.700 -0.021 0.000 0.968 34 E HN 0.329 nan 8.360 nan 0.000 0.451 35 E N 1.576 121.755 120.200 -0.034 0.000 2.652 35 E HA -0.025 4.325 4.350 -0.001 0.000 0.255 35 E C 0.140 176.708 176.600 -0.054 0.000 0.952 35 E CA 0.878 57.251 56.400 -0.046 0.000 0.947 35 E CB 0.126 29.801 29.700 -0.042 0.000 0.912 35 E HN 0.507 nan 8.360 nan 0.000 0.489 36 M N -0.824 118.731 119.600 -0.074 0.000 2.732 36 M HA 0.388 4.868 4.480 -0.001 0.000 0.272 36 M C -0.952 175.275 176.300 -0.122 0.000 1.203 36 M CA -0.892 54.355 55.300 -0.087 0.000 0.841 36 M CB 1.666 34.211 32.600 -0.092 0.000 1.685 36 M HN -0.023 nan 8.290 nan 0.000 0.492 37 S N 1.704 117.337 115.700 -0.112 0.000 2.565 37 S HA 0.782 5.251 4.470 -0.001 0.000 0.274 37 S C -0.611 173.856 174.600 -0.222 0.000 1.309 37 S CA -0.639 57.484 58.200 -0.129 0.000 1.043 37 S CB 0.588 63.751 63.200 -0.062 0.000 0.939 37 S HN 0.499 nan 8.310 nan 0.000 0.504 38 L N 3.417 124.424 121.223 -0.360 0.000 2.388 38 L HA 0.558 4.898 4.340 -0.001 0.000 0.264 38 L C -2.309 174.455 176.870 -0.178 0.000 0.998 38 L CA -2.234 52.343 54.840 -0.438 0.000 0.817 38 L CB 2.177 43.678 42.059 -0.930 0.000 1.338 38 L HN 0.419 nan 8.230 nan 0.000 0.414 39 P HA 0.471 nan 4.420 nan 0.000 0.276 39 P C 0.010 177.427 177.300 0.195 0.000 1.244 39 P CA 0.173 63.319 63.100 0.077 0.000 0.801 39 P CB 1.287 33.011 31.700 0.041 0.000 1.006 40 G N 0.755 109.685 108.800 0.217 0.000 2.627 40 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.214 40 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.214 40 G C -0.757 174.321 174.900 0.296 0.000 1.331 40 G CA -0.829 44.403 45.100 0.221 0.000 0.891 40 G HN 0.692 nan 8.290 nan 0.000 0.539 41 R N -0.120 120.483 120.500 0.171 0.000 2.560 41 R HA 0.584 4.924 4.340 -0.001 0.000 0.270 41 R C 0.326 176.648 176.300 0.036 0.000 1.074 41 R CA 0.395 56.515 56.100 0.034 0.000 1.140 41 R CB 0.741 31.008 30.300 -0.055 0.000 1.073 41 R HN 0.766 nan 8.270 nan 0.000 0.527 42 W N 0.563 121.718 121.300 -0.241 0.000 3.042 42 W HA 0.505 5.165 4.660 0.001 0.000 0.342 42 W C -1.620 174.745 176.519 -0.257 0.000 1.240 42 W CA -1.071 56.000 57.345 -0.456 0.000 1.166 42 W CB 0.843 29.646 29.460 -1.095 0.000 1.469 42 W HN 0.533 nan 8.180 nan 0.000 0.579 43 K N 0.963 121.400 120.400 0.061 0.000 2.508 43 K HA 0.620 4.939 4.320 -0.001 0.000 0.260 43 K C -2.996 173.760 176.600 0.261 0.000 0.949 43 K CA -1.797 54.478 56.287 -0.020 0.000 0.834 43 K CB 2.682 35.130 32.500 -0.086 0.000 1.365 43 K HN -0.003 nan 8.250 nan 0.000 0.437 44 P HA 0.191 nan 4.420 nan 0.000 0.274 44 P C -1.340 176.034 177.300 0.123 0.000 1.231 44 P CA -0.319 62.925 63.100 0.241 0.000 0.790 44 P CB 0.997 32.826 31.700 0.215 0.000 0.951 45 K N 1.520 121.986 120.400 0.109 0.000 2.532 45 K HA 0.510 4.829 4.320 -0.001 0.000 0.265 45 K C -1.045 175.614 176.600 0.099 0.000 0.948 45 K CA -0.714 55.626 56.287 0.089 0.000 0.842 45 K CB 1.673 34.224 32.500 0.085 0.000 1.392 45 K HN 0.390 nan 8.250 nan 0.000 0.436 46 M N 5.250 124.921 119.600 0.117 0.000 2.294 46 M HA 0.445 4.925 4.480 -0.001 0.000 0.335 46 M C -0.283 176.187 176.300 0.285 0.000 1.079 46 M CA -0.892 54.524 55.300 0.193 0.000 0.982 46 M CB 1.057 33.745 32.600 0.147 0.000 1.651 46 M HN 0.542 nan 8.290 nan 0.000 0.437 47 I N -0.546 120.181 120.570 0.262 0.000 2.608 47 I HA 1.006 5.175 4.170 -0.001 0.000 0.295 47 I C -0.303 175.698 176.117 -0.193 0.000 1.049 47 I CA -0.766 60.595 61.300 0.101 0.000 1.063 47 I CB 2.320 40.334 38.000 0.023 0.000 1.248 47 I HN 0.663 nan 8.210 nan 0.000 0.424 48 G N 2.247 110.649 108.800 -0.664 0.000 2.524 48 G HA2 0.806 4.766 3.960 -0.001 0.000 0.310 48 G HA3 0.806 4.766 3.960 -0.001 0.000 0.310 48 G C -0.779 173.758 174.900 -0.605 0.000 1.279 48 G CA -0.573 43.730 45.100 -1.329 0.000 0.974 48 G HN 1.111 nan 8.290 nan 0.000 0.484 49 G N -0.417 108.112 108.800 -0.451 0.000 2.846 49 G HA2 0.407 4.367 3.960 -0.001 0.000 0.299 49 G HA3 0.407 4.367 3.960 -0.001 0.000 0.299 49 G C 0.796 175.597 174.900 -0.165 0.000 1.242 49 G CA -0.494 44.466 45.100 -0.233 0.000 0.800 49 G HN 0.538 nan 8.290 nan 0.000 0.538 50 I N 0.653 121.163 120.570 -0.100 0.000 2.151 50 I HA -0.103 4.066 4.170 -0.001 0.000 0.243 50 I C 2.440 178.527 176.117 -0.049 0.000 1.080 50 I CA 1.963 63.225 61.300 -0.064 0.000 1.339 50 I CB 0.045 38.018 38.000 -0.044 0.000 1.039 50 I HN 0.496 nan 8.210 nan 0.000 0.409 51 G N -0.250 108.524 108.800 -0.043 0.000 3.383 51 G HA2 0.458 4.417 3.960 -0.001 0.000 0.251 51 G HA3 0.458 4.417 3.960 -0.001 0.000 0.251 51 G C 0.482 175.383 174.900 0.002 0.000 1.203 51 G CA 0.458 45.548 45.100 -0.016 0.000 0.852 51 G HN 0.694 nan 8.290 nan 0.000 0.531 52 G N -0.576 108.210 108.800 -0.023 0.000 2.384 52 G HA2 0.010 3.970 3.960 -0.001 0.000 0.204 52 G HA3 0.010 3.970 3.960 -0.001 0.000 0.204 52 G C -0.823 174.041 174.900 -0.060 0.000 1.237 52 G CA -0.999 44.132 45.100 0.051 0.000 1.060 52 G HN 0.230 nan 8.290 nan 0.000 0.514 53 F N 0.773 120.726 119.950 0.004 0.000 2.470 53 F HA 0.804 5.330 4.527 -0.001 0.000 0.329 53 F C 1.038 176.841 175.800 0.005 0.000 1.072 53 F CA -0.341 57.662 58.000 0.005 0.000 0.989 53 F CB 1.789 40.793 39.000 0.007 0.000 1.193 53 F HN 0.648 nan 8.300 nan 0.000 0.481 54 I N -0.601 120.070 120.570 0.169 0.000 2.740 54 I HA 0.555 4.724 4.170 -0.001 0.000 0.303 54 I C -0.977 175.211 176.117 0.119 0.000 1.044 54 I CA -1.109 60.256 61.300 0.109 0.000 1.064 54 I CB 2.102 40.130 38.000 0.048 0.000 1.249 54 I HN 0.456 nan 8.210 nan 0.000 0.433 55 K N 4.376 124.825 120.400 0.082 0.000 2.234 55 K HA 0.618 4.937 4.320 -0.001 0.000 0.282 55 K C -0.776 175.849 176.600 0.041 0.000 1.039 55 K CA -0.542 55.786 56.287 0.068 0.000 0.928 55 K CB 1.353 33.885 32.500 0.053 0.000 1.039 55 K HN 0.682 nan 8.250 nan 0.000 0.470 56 V N 0.818 120.760 119.914 0.046 0.000 3.102 56 V HA 0.616 4.736 4.120 -0.001 0.000 0.312 56 V C -0.916 175.184 176.094 0.010 0.000 1.135 56 V CA -1.269 61.043 62.300 0.020 0.000 1.022 56 V CB 1.777 33.624 31.823 0.040 0.000 1.056 56 V HN 0.766 nan 8.190 nan 0.000 0.436 57 R N 1.525 121.993 120.500 -0.053 0.000 2.294 57 R HA 0.460 4.799 4.340 -0.001 0.000 0.319 57 R C -0.604 175.692 176.300 -0.007 0.000 0.984 57 R CA -0.421 55.604 56.100 -0.125 0.000 0.861 57 R CB 1.681 31.627 30.300 -0.589 0.000 1.104 57 R HN 0.878 nan 8.270 nan 0.000 0.451 58 Q N 3.604 123.426 119.800 0.037 0.000 2.360 58 Q HA 0.176 4.516 4.340 -0.001 0.000 0.254 58 Q C -1.411 174.584 176.000 -0.007 0.000 0.975 58 Q CA -0.400 55.440 55.803 0.063 0.000 0.912 58 Q CB 0.624 29.407 28.738 0.075 0.000 1.212 58 Q HN 0.507 nan 8.270 nan 0.000 0.452 59 Y N 2.553 122.931 120.300 0.130 0.000 2.331 59 Y HA 0.291 4.840 4.550 -0.001 0.000 0.338 59 Y C -0.030 175.920 175.900 0.083 0.000 0.992 59 Y CA -0.700 57.476 58.100 0.127 0.000 1.121 59 Y CB 1.282 39.800 38.460 0.095 0.000 1.184 59 Y HN 0.565 nan 8.280 nan 0.000 0.469 60 D N 2.033 122.554 120.400 0.201 0.000 2.326 60 D HA 0.191 4.831 4.640 -0.001 0.000 0.251 60 D C -0.378 175.992 176.300 0.117 0.000 1.023 60 D CA -0.443 53.634 54.000 0.127 0.000 0.966 60 D CB 1.154 42.003 40.800 0.082 0.000 1.156 60 D HN 0.570 nan 8.370 nan 0.000 0.494 61 Q N -0.234 119.615 119.800 0.082 0.000 2.452 61 Q HA -0.165 4.174 4.340 -0.001 0.000 0.318 61 Q C -0.594 175.444 176.000 0.064 0.000 1.386 61 Q CA 0.358 56.199 55.803 0.063 0.000 0.872 61 Q CB -0.933 27.839 28.738 0.055 0.000 1.151 61 Q HN 0.329 nan 8.270 nan 0.000 0.417 62 I N 1.171 121.779 120.570 0.063 0.000 2.359 62 I HA 0.357 4.527 4.170 -0.001 0.000 0.294 62 I C 0.817 176.949 176.117 0.026 0.000 0.987 62 I CA -0.698 60.627 61.300 0.041 0.000 1.225 62 I CB 1.155 39.176 38.000 0.035 0.000 1.366 62 I HN 0.188 nan 8.210 nan 0.000 0.466 63 I N 6.815 127.394 120.570 0.015 0.000 2.428 63 I HA 0.363 4.533 4.170 -0.001 0.000 0.289 63 I C 0.100 176.221 176.117 0.007 0.000 1.019 63 I CA -0.146 61.162 61.300 0.013 0.000 1.351 63 I CB 0.977 38.984 38.000 0.012 0.000 1.412 63 I HN 0.313 nan 8.210 nan 0.000 0.513 64 I N 5.144 125.722 120.570 0.012 0.000 2.647 64 I HA 0.304 4.473 4.170 -0.001 0.000 0.295 64 I C -0.419 175.710 176.117 0.020 0.000 1.078 64 I CA -0.674 60.632 61.300 0.010 0.000 1.048 64 I CB 2.415 40.421 38.000 0.010 0.000 1.239 64 I HN 0.579 nan 8.210 nan 0.000 0.421 65 E N 6.216 126.427 120.200 0.019 0.000 2.109 65 E HA 0.532 4.881 4.350 -0.001 0.000 0.278 65 E C -1.393 175.232 176.600 0.041 0.000 0.954 65 E CA -0.488 55.931 56.400 0.032 0.000 0.779 65 E CB 1.139 30.851 29.700 0.019 0.000 1.093 65 E HN 0.424 nan 8.360 nan 0.000 0.401 66 I N 4.186 124.797 120.570 0.069 0.000 2.382 66 I HA 0.331 4.501 4.170 -0.001 0.000 0.285 66 I C 0.321 176.505 176.117 0.112 0.000 1.007 66 I CA -0.530 60.808 61.300 0.062 0.000 1.142 66 I CB 1.722 39.743 38.000 0.036 0.000 1.289 66 I HN 0.804 nan 8.210 nan 0.000 0.453 67 A N 4.913 127.784 122.820 0.085 0.000 2.704 67 A HA -0.102 4.217 4.320 -0.001 0.000 0.299 67 A C 1.496 179.187 177.584 0.177 0.000 1.507 67 A CA 1.019 53.122 52.037 0.109 0.000 0.776 67 A CB -1.821 17.235 19.000 0.094 0.000 1.027 67 A HN 1.822 nan 8.150 nan 0.000 0.475 68 G N -2.459 106.402 108.800 0.101 0.000 2.179 68 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.260 68 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.260 68 G C -0.135 174.731 174.900 -0.058 0.000 0.977 68 G CA 0.932 46.042 45.100 0.017 0.000 0.641 68 G HN 1.728 nan 8.290 nan 0.000 0.533 69 H N 0.601 119.672 119.070 0.001 0.000 2.511 69 H HA 0.572 5.127 4.556 -0.001 0.000 0.328 69 H C 0.288 175.617 175.328 0.002 0.000 1.044 69 H CA -0.444 55.605 56.048 0.002 0.000 1.212 69 H CB 1.052 30.815 29.762 0.002 0.000 1.428 69 H HN 0.231 nan 8.280 nan 0.000 0.483 70 K N 2.073 122.522 120.400 0.081 0.000 2.249 70 K HA 0.672 4.992 4.320 -0.001 0.000 0.280 70 K C -0.490 176.146 176.600 0.059 0.000 1.033 70 K CA -0.446 55.872 56.287 0.052 0.000 0.946 70 K CB 1.116 33.630 32.500 0.023 0.000 1.005 70 K HN 0.648 nan 8.250 nan 0.000 0.469 71 A N 3.173 126.020 122.820 0.044 0.000 2.556 71 A HA 0.689 5.009 4.320 -0.001 0.000 0.294 71 A C -1.537 176.064 177.584 0.029 0.000 1.091 71 A CA -0.775 51.284 52.037 0.037 0.000 0.704 71 A CB 1.157 20.178 19.000 0.035 0.000 1.300 71 A HN 0.761 nan 8.150 nan 0.000 0.406 72 I N 0.428 121.014 120.570 0.027 0.000 2.608 72 I HA 0.803 4.972 4.170 -0.001 0.000 0.295 72 I C 0.177 176.312 176.117 0.030 0.000 1.049 72 I CA 0.199 61.516 61.300 0.028 0.000 1.063 72 I CB 2.192 40.208 38.000 0.027 0.000 1.248 72 I HN 1.209 nan 8.210 nan 0.000 0.424 73 G N 3.436 112.257 108.800 0.036 0.000 2.341 73 G HA2 0.221 4.180 3.960 -0.001 0.000 0.299 73 G HA3 0.221 4.180 3.960 -0.001 0.000 0.299 73 G C -1.380 173.553 174.900 0.055 0.000 1.274 73 G CA -0.590 44.534 45.100 0.040 0.000 0.853 73 G HN 0.470 nan 8.290 nan 0.000 0.493 74 T N 0.219 114.808 114.554 0.059 0.000 2.869 74 T HA 0.537 4.887 4.350 -0.001 0.000 0.295 74 T C -0.224 174.524 174.700 0.079 0.000 0.987 74 T CA 0.006 62.154 62.100 0.080 0.000 1.109 74 T CB 1.321 70.231 68.868 0.071 0.000 0.932 74 T HN 0.617 nan 8.240 nan 0.000 0.518 75 V N 4.865 124.848 119.914 0.114 0.000 2.531 75 V HA 0.426 4.546 4.120 -0.001 0.000 0.301 75 V C -0.288 175.900 176.094 0.155 0.000 1.034 75 V CA -0.909 61.452 62.300 0.101 0.000 0.865 75 V CB 1.714 33.575 31.823 0.064 0.000 0.995 75 V HN 0.709 nan 8.190 nan 0.000 0.424 76 L N 4.976 126.263 121.223 0.106 0.000 2.289 76 L HA 0.682 5.022 4.340 -0.001 0.000 0.285 76 L C -0.627 176.296 176.870 0.088 0.000 1.049 76 L CA -0.721 54.184 54.840 0.108 0.000 0.804 76 L CB 1.676 43.775 42.059 0.068 0.000 1.195 76 L HN 0.334 nan 8.230 nan 0.000 0.428 77 V N 2.183 122.159 119.914 0.103 0.000 2.487 77 V HA 0.933 5.052 4.120 -0.001 0.000 0.298 77 V C 0.340 176.438 176.094 0.006 0.000 1.028 77 V CA -0.233 62.097 62.300 0.050 0.000 0.860 77 V CB 1.352 33.218 31.823 0.071 0.000 0.991 77 V HN 1.020 nan 8.190 nan 0.000 0.427 78 G N 5.154 113.949 108.800 -0.008 0.000 2.340 78 G HA2 0.453 4.413 3.960 -0.001 0.000 0.299 78 G HA3 0.453 4.413 3.960 -0.001 0.000 0.299 78 G C -3.185 171.707 174.900 -0.013 0.000 1.291 78 G CA -0.521 44.569 45.100 -0.016 0.000 0.841 78 G HN 0.386 nan 8.290 nan 0.000 0.500 79 P HA 0.208 nan 4.420 nan 0.000 0.220 79 P C 0.155 177.452 177.300 -0.006 0.000 1.806 79 P CA 0.212 63.307 63.100 -0.008 0.000 0.976 79 P CB 0.024 31.722 31.700 -0.003 0.000 1.952 80 T N 2.120 116.669 114.554 -0.008 0.000 2.897 80 T HA 0.272 4.621 4.350 -0.001 0.000 0.294 80 T C -1.166 173.527 174.700 -0.011 0.000 1.004 80 T CA -1.762 60.331 62.100 -0.010 0.000 1.106 80 T CB 0.570 69.432 68.868 -0.011 0.000 0.949 80 T HN 0.061 nan 8.240 nan 0.000 0.520 81 P HA 0.108 nan 4.420 nan 0.000 0.229 81 P C -0.089 177.205 177.300 -0.010 0.000 1.160 81 P CA 0.446 63.539 63.100 -0.010 0.000 0.777 81 P CB -0.138 31.556 31.700 -0.010 0.000 0.814 82 V N -3.514 116.393 119.914 -0.011 0.000 2.888 82 V HA 0.509 4.628 4.120 -0.001 0.000 0.309 82 V C -0.741 175.347 176.094 -0.011 0.000 1.114 82 V CA -1.411 60.882 62.300 -0.011 0.000 0.940 82 V CB 1.825 33.641 31.823 -0.011 0.000 1.021 82 V HN -0.225 nan 8.190 nan 0.000 0.426 83 N N 3.076 121.770 118.700 -0.010 0.000 2.497 83 N HA 0.535 5.274 4.740 -0.001 0.000 0.268 83 N C -0.781 174.723 175.510 -0.009 0.000 1.171 83 N CA 0.231 53.275 53.050 -0.010 0.000 0.948 83 N CB 1.428 39.909 38.487 -0.010 0.000 1.069 83 N HN 0.755 nan 8.380 nan 0.000 0.460 84 I N 3.086 123.651 120.570 -0.008 0.000 2.418 84 I HA 0.258 4.427 4.170 -0.001 0.000 0.287 84 I C -0.269 175.844 176.117 -0.005 0.000 1.008 84 I CA -0.700 60.594 61.300 -0.009 0.000 1.104 84 I CB 1.673 39.666 38.000 -0.012 0.000 1.264 84 I HN 0.183 nan 8.210 nan 0.000 0.438 85 I N 5.717 126.283 120.570 -0.006 0.000 2.301 85 I HA 0.337 4.506 4.170 -0.001 0.000 0.292 85 I C 0.915 177.029 176.117 -0.006 0.000 1.046 85 I CA 0.099 61.397 61.300 -0.004 0.000 1.282 85 I CB 0.287 38.283 38.000 -0.006 0.000 1.409 85 I HN 0.614 nan 8.210 nan 0.000 0.484 86 G N 5.850 114.649 108.800 -0.002 0.000 2.557 86 G HA2 0.384 4.344 3.960 -0.001 0.000 0.302 86 G HA3 0.384 4.344 3.960 -0.001 0.000 0.302 86 G C 0.894 175.792 174.900 -0.002 0.000 1.311 86 G CA -0.547 44.551 45.100 -0.003 0.000 1.030 86 G HN 0.560 nan 8.290 nan 0.000 0.509 87 R N 0.121 120.620 120.500 -0.002 0.000 2.120 87 R HA -0.133 4.206 4.340 -0.001 0.000 0.234 87 R C 2.389 178.691 176.300 0.002 0.000 1.123 87 R CA 1.409 57.508 56.100 -0.002 0.000 0.975 87 R CB -0.178 30.121 30.300 -0.001 0.000 0.866 87 R HN 0.714 nan 8.270 nan 0.000 0.446 88 N N 1.212 119.916 118.700 0.007 0.000 2.272 88 N HA -0.197 4.543 4.740 -0.001 0.000 0.185 88 N C 1.451 176.968 175.510 0.011 0.000 1.014 88 N CA 1.455 54.512 53.050 0.012 0.000 0.870 88 N CB -0.163 38.335 38.487 0.018 0.000 0.975 88 N HN 0.314 nan 8.380 nan 0.000 0.433 89 L N -0.392 120.835 121.223 0.008 0.000 2.537 89 L HA 0.240 4.579 4.340 -0.001 0.000 0.224 89 L C 2.313 179.181 176.870 -0.003 0.000 1.065 89 L CA -0.054 54.790 54.840 0.007 0.000 0.860 89 L CB -0.055 42.010 42.059 0.010 0.000 1.086 89 L HN -0.038 nan 8.230 nan 0.000 0.482 90 L N 0.244 121.462 121.223 -0.009 0.000 2.131 90 L HA -0.183 4.156 4.340 -0.001 0.000 0.210 90 L C 2.803 179.659 176.870 -0.023 0.000 1.092 90 L CA 1.909 56.736 54.840 -0.022 0.000 0.759 90 L CB -1.017 41.030 42.059 -0.021 0.000 0.903 90 L HN 0.440 nan 8.230 nan 0.000 0.435 91 T N -3.541 111.006 114.554 -0.011 0.000 2.788 91 T HA -0.205 4.145 4.350 -0.001 0.000 0.268 91 T C 1.824 176.520 174.700 -0.007 0.000 1.044 91 T CA 0.841 62.936 62.100 -0.009 0.000 1.139 91 T CB -0.229 68.638 68.868 -0.002 0.000 0.867 91 T HN 0.255 nan 8.240 nan 0.000 0.454 92 Q N 1.306 121.106 119.800 -0.001 0.000 2.297 92 Q HA 0.145 4.485 4.340 -0.001 0.000 0.204 92 Q C 2.384 178.391 176.000 0.012 0.000 0.962 92 Q CA 0.952 56.761 55.803 0.010 0.000 0.879 92 Q CB -0.423 28.325 28.738 0.018 0.000 0.947 92 Q HN 0.902 nan 8.270 nan 0.000 0.462 93 I N -3.930 116.631 120.570 -0.015 0.000 3.812 93 I HA 0.360 4.530 4.170 -0.001 0.000 0.320 93 I C 0.775 176.839 176.117 -0.087 0.000 1.276 93 I CA 0.515 61.784 61.300 -0.053 0.000 1.164 93 I CB -0.175 37.741 38.000 -0.140 0.000 1.009 93 I HN 0.098 nan 8.210 nan 0.000 0.431 94 G N 1.837 110.610 108.800 -0.046 0.000 2.198 94 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.257 94 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.257 94 G C 0.303 175.169 174.900 -0.056 0.000 1.042 94 G CA 0.050 45.126 45.100 -0.039 0.000 0.791 94 G HN 0.944 nan 8.290 nan 0.000 0.502 95 A N 0.186 122.969 122.820 -0.062 0.000 2.401 95 A HA 0.830 5.150 4.320 -0.001 0.000 0.259 95 A C 0.787 178.351 177.584 -0.034 0.000 1.103 95 A CA 0.992 52.994 52.037 -0.058 0.000 0.789 95 A CB 0.549 19.514 19.000 -0.060 0.000 1.035 95 A HN 1.825 nan 8.150 nan 0.000 0.491 96 T N 0.204 114.741 114.554 -0.028 0.000 2.906 96 T HA 0.648 4.998 4.350 -0.001 0.000 0.295 96 T C -0.505 174.194 174.700 -0.002 0.000 1.075 96 T CA -0.726 61.365 62.100 -0.015 0.000 1.005 96 T CB 0.959 69.815 68.868 -0.021 0.000 1.136 96 T HN 0.433 nan 8.240 nan 0.000 0.498 97 L N 2.415 123.649 121.223 0.019 0.000 2.276 97 L HA 0.497 4.836 4.340 -0.001 0.000 0.286 97 L C -0.008 176.907 176.870 0.075 0.000 1.061 97 L CA -0.677 54.202 54.840 0.064 0.000 0.807 97 L CB 0.745 42.870 42.059 0.111 0.000 1.177 97 L HN 0.700 nan 8.230 nan 0.000 0.429 98 N N 4.651 123.410 118.700 0.098 0.000 2.295 98 N HA 0.646 5.385 4.740 -0.001 0.000 0.293 98 N C -1.221 174.388 175.510 0.164 0.000 1.040 98 N CA -0.299 52.769 53.050 0.030 0.000 0.840 98 N CB 2.733 41.216 38.487 -0.008 0.000 1.468 98 N HN 0.366 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.927 119.950 -0.038 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.976 58.000 -0.040 0.000 1.383 99 F CB 0.000 38.970 39.000 -0.049 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574