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 1zpa_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL 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 0.000 177.313 177.300 0.021 0.000 1.155 1 P CA 0.000 63.123 63.100 0.038 0.000 0.800 1 P CB 0.000 31.723 31.700 0.039 0.000 0.726 2 Q N 0.544 120.361 119.800 0.027 0.000 2.274 2 Q HA 0.761 5.100 4.340 -0.000 0.000 0.260 2 Q C -1.032 174.987 176.000 0.033 0.000 0.974 2 Q CA -0.848 54.971 55.803 0.028 0.000 0.876 2 Q CB 1.430 30.190 28.738 0.036 0.000 1.297 2 Q HN 0.505 nan 8.270 nan 0.000 0.446 3 I N 2.473 123.061 120.570 0.031 0.000 2.548 3 I HA 0.389 4.558 4.170 -0.000 0.000 0.287 3 I C -0.729 175.414 176.117 0.043 0.000 1.103 3 I CA -0.481 60.843 61.300 0.039 0.000 1.049 3 I CB 2.063 40.076 38.000 0.022 0.000 1.232 3 I HN 0.845 nan 8.210 nan 0.000 0.429 4 T N 4.156 118.761 114.554 0.085 0.000 2.816 4 T HA 0.458 4.808 4.350 -0.000 0.000 0.282 4 T C 0.514 175.226 174.700 0.020 0.000 0.993 4 T CA -0.647 61.507 62.100 0.090 0.000 0.994 4 T CB 1.621 70.674 68.868 0.308 0.000 1.025 4 T HN 0.650 nan 8.240 nan 0.000 0.529 5 L N -0.159 120.957 121.223 -0.179 0.000 3.066 5 L HA 0.325 4.665 4.340 -0.000 0.000 0.265 5 L C 0.929 177.675 176.870 -0.207 0.000 1.232 5 L CA -0.558 54.171 54.840 -0.186 0.000 1.031 5 L CB -0.155 41.766 42.059 -0.230 0.000 1.379 5 L HN 0.766 nan 8.230 nan 0.000 0.563 6 W N 0.483 121.781 121.300 -0.004 0.000 2.465 6 W HA -0.035 4.624 4.660 -0.001 0.000 0.268 6 W C 1.209 177.725 176.519 -0.006 0.000 1.242 6 W CA 0.343 57.685 57.345 -0.005 0.000 1.248 6 W CB 0.105 29.564 29.460 -0.002 0.000 1.118 6 W HN -0.094 nan 8.180 nan 0.000 0.587 7 K N 0.220 120.726 120.400 0.177 0.000 2.352 7 K HA 0.355 4.674 4.320 -0.000 0.000 0.240 7 K C -0.037 176.589 176.600 0.044 0.000 1.017 7 K CA -1.195 55.150 56.287 0.097 0.000 0.851 7 K CB 1.086 33.642 32.500 0.093 0.000 1.261 7 K HN -0.220 nan 8.250 nan 0.000 0.451 8 R N 2.229 122.745 120.500 0.026 0.000 2.502 8 R HA 0.016 4.356 4.340 -0.000 0.000 0.292 8 R C -1.838 174.468 176.300 0.010 0.000 0.998 8 R CA -0.907 55.198 56.100 0.009 0.000 1.056 8 R CB -0.198 30.106 30.300 0.006 0.000 0.939 8 R HN 0.224 nan 8.270 nan 0.000 0.411 9 P HA 0.048 nan 4.420 nan 0.000 0.241 9 P C -0.608 176.690 177.300 -0.002 0.000 1.760 9 P CA 0.266 63.366 63.100 -0.000 0.000 1.081 9 P CB 0.067 31.760 31.700 -0.012 0.000 1.975 10 L N 2.945 124.170 121.223 0.004 0.000 2.292 10 L HA 0.448 4.787 4.340 -0.000 0.000 0.284 10 L C 0.921 177.793 176.870 0.003 0.000 1.065 10 L CA -0.834 54.008 54.840 0.002 0.000 0.806 10 L CB 1.490 43.551 42.059 0.005 0.000 1.175 10 L HN 0.092 nan 8.230 nan 0.000 0.431 11 V N -0.506 119.408 119.914 -0.000 0.000 3.126 11 V HA 0.604 4.724 4.120 -0.000 0.000 0.314 11 V C -0.002 176.094 176.094 0.003 0.000 1.138 11 V CA -0.698 61.603 62.300 0.002 0.000 1.034 11 V CB 1.849 33.671 31.823 -0.002 0.000 1.075 11 V HN 0.641 nan 8.190 nan 0.000 0.442 12 T N 4.164 118.723 114.554 0.008 0.000 2.817 12 T HA 0.657 5.007 4.350 -0.000 0.000 0.293 12 T C 0.015 174.720 174.700 0.009 0.000 0.964 12 T CA 0.048 62.152 62.100 0.007 0.000 1.085 12 T CB 0.438 69.312 68.868 0.010 0.000 0.921 12 T HN 0.906 nan 8.240 nan 0.000 0.502 13 I N -0.185 120.387 120.570 0.003 0.000 2.846 13 I HA 0.767 4.936 4.170 -0.000 0.000 0.307 13 I C -0.692 175.425 176.117 -0.001 0.000 1.053 13 I CA -1.274 60.028 61.300 0.003 0.000 1.050 13 I CB 2.285 40.283 38.000 -0.002 0.000 1.239 13 I HN 0.391 nan 8.210 nan 0.000 0.439 14 K N 5.252 125.653 120.400 0.000 0.000 2.376 14 K HA 0.733 5.052 4.320 -0.000 0.000 0.257 14 K C -1.859 174.734 176.600 -0.011 0.000 0.939 14 K CA -0.680 55.604 56.287 -0.005 0.000 0.809 14 K CB 2.287 34.786 32.500 -0.001 0.000 1.121 14 K HN 0.841 nan 8.250 nan 0.000 0.425 15 I N 2.453 123.009 120.570 -0.022 0.000 2.722 15 I HA 0.313 4.483 4.170 -0.000 0.000 0.292 15 I C 0.289 176.378 176.117 -0.047 0.000 1.267 15 I CA 0.077 61.357 61.300 -0.034 0.000 1.036 15 I CB 1.917 39.890 38.000 -0.045 0.000 1.281 15 I HN 0.869 nan 8.210 nan 0.000 0.423 16 G N 4.448 113.217 108.800 -0.051 0.000 2.258 16 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.274 16 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.274 16 G C 1.088 175.967 174.900 -0.035 0.000 1.021 16 G CA 0.708 45.776 45.100 -0.054 0.000 0.798 16 G HN 2.163 nan 8.290 nan 0.000 0.507 17 G N -2.185 106.601 108.800 -0.025 0.000 2.179 17 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.260 17 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.260 17 G C 0.200 175.089 174.900 -0.018 0.000 0.977 17 G CA 1.215 46.304 45.100 -0.017 0.000 0.641 17 G HN 1.177 nan 8.290 nan 0.000 0.533 18 Q N -0.685 119.101 119.800 -0.023 0.000 2.301 18 Q HA 0.748 5.088 4.340 -0.000 0.000 0.267 18 Q C -0.036 175.953 176.000 -0.018 0.000 1.035 18 Q CA -0.863 54.927 55.803 -0.022 0.000 0.856 18 Q CB 1.891 30.611 28.738 -0.029 0.000 1.337 18 Q HN 0.313 nan 8.270 nan 0.000 0.450 19 L N 1.848 123.062 121.223 -0.014 0.000 2.295 19 L HA 0.559 4.899 4.340 -0.000 0.000 0.285 19 L C -0.318 176.545 176.870 -0.012 0.000 1.035 19 L CA -0.345 54.489 54.840 -0.011 0.000 0.806 19 L CB 0.814 42.869 42.059 -0.006 0.000 1.214 19 L HN 0.460 nan 8.230 nan 0.000 0.426 20 K N 2.034 122.427 120.400 -0.011 0.000 2.469 20 K HA 0.555 4.874 4.320 -0.000 0.000 0.268 20 K C -1.286 175.309 176.600 -0.008 0.000 1.027 20 K CA -0.966 55.314 56.287 -0.013 0.000 0.893 20 K CB 2.476 34.965 32.500 -0.019 0.000 1.460 20 K HN 0.438 nan 8.250 nan 0.000 0.449 21 E N 0.272 120.467 120.200 -0.009 0.000 2.207 21 E HA 0.693 5.043 4.350 -0.000 0.000 0.270 21 E C -1.282 175.313 176.600 -0.008 0.000 0.927 21 E CA -0.981 55.416 56.400 -0.006 0.000 0.799 21 E CB 2.088 31.785 29.700 -0.004 0.000 1.172 21 E HN 0.563 nan 8.360 nan 0.000 0.404 22 A N 2.514 125.330 122.820 -0.006 0.000 2.587 22 A HA 0.514 4.834 4.320 -0.000 0.000 0.293 22 A C -1.452 176.127 177.584 -0.007 0.000 1.087 22 A CA -0.693 51.339 52.037 -0.008 0.000 0.692 22 A CB 1.176 20.170 19.000 -0.009 0.000 1.291 22 A HN 0.556 nan 8.150 nan 0.000 0.407 23 L N 1.644 122.861 121.223 -0.009 0.000 2.276 23 L HA 0.340 4.680 4.340 -0.000 0.000 0.286 23 L C -0.655 176.207 176.870 -0.012 0.000 1.061 23 L CA -0.546 54.288 54.840 -0.010 0.000 0.807 23 L CB 0.948 43.001 42.059 -0.010 0.000 1.177 23 L HN 0.637 nan 8.230 nan 0.000 0.429 24 L N 4.458 125.672 121.223 -0.015 0.000 2.485 24 L HA 0.110 4.450 4.340 -0.000 0.000 0.279 24 L C -0.117 176.742 176.870 -0.019 0.000 1.124 24 L CA 0.170 54.999 54.840 -0.019 0.000 0.888 24 L CB 0.030 42.075 42.059 -0.024 0.000 1.217 24 L HN 0.509 nan 8.230 nan 0.000 0.464 25 D N 2.223 122.614 120.400 -0.016 0.000 2.438 25 D HA 0.086 4.726 4.640 -0.000 0.000 0.257 25 D C 1.284 177.576 176.300 -0.014 0.000 1.148 25 D CA -0.369 53.622 54.000 -0.015 0.000 0.902 25 D CB 1.256 42.049 40.800 -0.011 0.000 1.062 25 D HN 0.567 nan 8.370 nan 0.000 0.518 26 T N -0.494 114.050 114.554 -0.017 0.000 3.025 26 T HA -0.016 4.333 4.350 -0.000 0.000 0.270 26 T C 1.666 176.359 174.700 -0.011 0.000 1.126 26 T CA 0.715 62.807 62.100 -0.013 0.000 1.105 26 T CB 0.050 68.910 68.868 -0.014 0.000 0.884 26 T HN 0.285 nan 8.240 nan 0.000 0.522 27 G N 0.488 109.279 108.800 -0.014 0.000 2.985 27 G HA2 0.510 4.470 3.960 -0.000 0.000 0.209 27 G HA3 0.510 4.470 3.960 -0.000 0.000 0.209 27 G C 0.378 175.274 174.900 -0.005 0.000 1.165 27 G CA -0.009 45.084 45.100 -0.012 0.000 0.776 27 G HN 0.804 nan 8.290 nan 0.000 0.541 28 A N 0.462 123.280 122.820 -0.003 0.000 2.258 28 A HA 0.525 4.845 4.320 -0.000 0.000 0.316 28 A C 0.685 178.272 177.584 0.005 0.000 1.279 28 A CA -0.515 51.524 52.037 0.002 0.000 0.876 28 A CB 0.858 19.860 19.000 0.002 0.000 1.170 28 A HN 0.052 nan 8.150 nan 0.000 0.520 29 D N 1.029 121.434 120.400 0.008 0.000 2.178 29 D HA -0.059 4.581 4.640 -0.000 0.000 0.201 29 D C -0.133 176.175 176.300 0.013 0.000 0.980 29 D CA 1.572 55.578 54.000 0.010 0.000 0.842 29 D CB 0.279 41.086 40.800 0.012 0.000 0.948 29 D HN 0.562 nan 8.370 nan 0.000 0.472 30 D N -0.813 119.596 120.400 0.015 0.000 2.419 30 D HA 0.283 4.922 4.640 -0.000 0.000 0.234 30 D C -0.516 175.795 176.300 0.018 0.000 1.014 30 D CA -0.341 53.672 54.000 0.021 0.000 0.919 30 D CB 1.789 42.605 40.800 0.027 0.000 1.366 30 D HN -0.302 nan 8.370 nan 0.000 0.490 31 T N 0.622 115.189 114.554 0.022 0.000 2.744 31 T HA 0.483 4.833 4.350 -0.000 0.000 0.291 31 T C -0.269 174.443 174.700 0.020 0.000 0.957 31 T CA -0.470 61.640 62.100 0.017 0.000 1.002 31 T CB 0.691 69.569 68.868 0.017 0.000 0.919 31 T HN 0.025 nan 8.240 nan 0.000 0.468 32 V N 5.526 125.447 119.914 0.012 0.000 2.525 32 V HA 0.518 4.638 4.120 -0.000 0.000 0.299 32 V C -0.400 175.693 176.094 -0.001 0.000 1.034 32 V CA -0.908 61.399 62.300 0.011 0.000 0.863 32 V CB 1.441 33.272 31.823 0.013 0.000 0.999 32 V HN 0.728 nan 8.190 nan 0.000 0.423 33 L N 2.994 124.212 121.223 -0.009 0.000 2.342 33 L HA 0.603 4.943 4.340 -0.000 0.000 0.271 33 L C 0.600 177.453 176.870 -0.029 0.000 1.008 33 L CA -0.819 54.007 54.840 -0.022 0.000 0.818 33 L CB 1.888 43.926 42.059 -0.035 0.000 1.296 33 L HN 0.637 nan 8.230 nan 0.000 0.427 34 E N 0.654 120.836 120.200 -0.031 0.000 2.468 34 E HA -0.089 4.261 4.350 -0.000 0.000 0.263 34 E C -0.426 176.146 176.600 -0.047 0.000 1.192 34 E CA -0.216 56.163 56.400 -0.035 0.000 1.016 34 E CB 0.370 30.051 29.700 -0.031 0.000 0.980 34 E HN 0.354 nan 8.360 nan 0.000 0.467 35 E N 1.420 121.591 120.200 -0.049 0.000 2.493 35 E HA -0.009 4.341 4.350 -0.000 0.000 0.255 35 E C -0.524 176.039 176.600 -0.062 0.000 0.999 35 E CA 0.581 56.944 56.400 -0.060 0.000 0.934 35 E CB 0.004 29.670 29.700 -0.056 0.000 0.940 35 E HN 0.420 nan 8.360 nan 0.000 0.473 36 M N 1.102 120.654 119.600 -0.081 0.000 2.667 36 M HA 0.538 5.018 4.480 -0.000 0.000 0.286 36 M C -0.780 175.461 176.300 -0.099 0.000 1.270 36 M CA -0.887 54.364 55.300 -0.083 0.000 0.826 36 M CB 1.914 34.459 32.600 -0.091 0.000 1.743 36 M HN 0.048 nan 8.290 nan 0.000 0.460 37 S N 2.145 117.796 115.700 -0.082 0.000 2.701 37 S HA 0.500 4.970 4.470 -0.000 0.000 0.317 37 S C -0.563 173.971 174.600 -0.110 0.000 1.149 37 S CA -0.549 57.608 58.200 -0.071 0.000 1.052 37 S CB -1.013 62.162 63.200 -0.041 0.000 1.257 37 S HN 0.467 nan 8.310 nan 0.000 0.532 38 L N 4.938 126.056 121.223 -0.175 0.000 2.307 38 L HA 0.483 4.823 4.340 -0.000 0.000 0.284 38 L C -1.881 174.917 176.870 -0.121 0.000 1.023 38 L CA -2.031 52.642 54.840 -0.279 0.000 0.810 38 L CB 1.309 42.934 42.059 -0.723 0.000 1.231 38 L HN 0.329 nan 8.230 nan 0.000 0.423 39 P HA 0.399 nan 4.420 nan 0.000 0.271 39 P C 0.062 177.475 177.300 0.189 0.000 1.218 39 P CA 0.180 63.319 63.100 0.063 0.000 0.780 39 P CB 1.146 32.869 31.700 0.039 0.000 0.901 40 G N 1.286 110.241 108.800 0.257 0.000 2.526 40 G HA2 -0.021 3.938 3.960 -0.000 0.000 0.250 40 G HA3 -0.021 3.938 3.960 -0.000 0.000 0.250 40 G C -0.620 174.512 174.900 0.387 0.000 1.289 40 G CA -0.652 44.623 45.100 0.290 0.000 0.947 40 G HN 0.908 nan 8.290 nan 0.000 0.517 41 R N 0.214 120.843 120.500 0.215 0.000 2.637 41 R HA 0.658 4.997 4.340 -0.000 0.000 0.269 41 R C -0.040 176.219 176.300 -0.068 0.000 1.089 41 R CA 0.299 56.400 56.100 0.002 0.000 1.177 41 R CB 0.496 30.751 30.300 -0.075 0.000 1.091 41 R HN 1.691 nan 8.270 nan 0.000 0.540 42 W N -0.397 120.706 121.300 -0.328 0.000 3.464 42 W HA 0.430 5.090 4.660 -0.000 0.000 0.292 42 W C -1.629 174.722 176.519 -0.279 0.000 1.262 42 W CA -0.921 56.107 57.345 -0.528 0.000 1.202 42 W CB 0.686 29.442 29.460 -1.173 0.000 1.334 42 W HN 0.455 nan 8.180 nan 0.000 0.561 43 K N 2.117 122.524 120.400 0.012 0.000 2.156 43 K HA 0.556 4.875 4.320 -0.000 0.000 0.254 43 K C -2.488 174.249 176.600 0.228 0.000 0.950 43 K CA -1.712 54.567 56.287 -0.013 0.000 0.849 43 K CB 1.774 34.251 32.500 -0.039 0.000 1.100 43 K HN -0.076 nan 8.250 nan 0.000 0.434 44 P HA 0.117 nan 4.420 nan 0.000 0.269 44 P C -0.983 176.408 177.300 0.152 0.000 1.215 44 P CA -0.170 63.094 63.100 0.275 0.000 0.780 44 P CB 0.590 32.405 31.700 0.192 0.000 0.898 45 K N 1.237 121.719 120.400 0.136 0.000 2.575 45 K HA 0.615 4.935 4.320 -0.000 0.000 0.279 45 K C -1.515 175.143 176.600 0.096 0.000 0.969 45 K CA -0.852 55.491 56.287 0.093 0.000 0.868 45 K CB 1.776 34.327 32.500 0.084 0.000 1.457 45 K HN 0.325 nan 8.250 nan 0.000 0.426 46 M N 4.326 123.972 119.600 0.077 0.000 2.383 46 M HA 0.556 5.036 4.480 -0.000 0.000 0.325 46 M C -1.171 175.179 176.300 0.083 0.000 1.092 46 M CA -0.639 54.722 55.300 0.103 0.000 0.961 46 M CB 1.378 33.995 32.600 0.029 0.000 1.672 46 M HN 0.537 nan 8.290 nan 0.000 0.438 47 I N 0.640 121.281 120.570 0.119 0.000 2.730 47 I HA 0.954 5.124 4.170 -0.000 0.000 0.298 47 I C -0.290 175.894 176.117 0.112 0.000 1.089 47 I CA -0.963 60.388 61.300 0.085 0.000 1.041 47 I CB 2.093 40.131 38.000 0.063 0.000 1.235 47 I HN 0.683 nan 8.210 nan 0.000 0.423 48 G N 2.045 110.893 108.800 0.079 0.000 2.412 48 G HA2 0.753 4.712 3.960 -0.000 0.000 0.318 48 G HA3 0.753 4.712 3.960 -0.000 0.000 0.318 48 G C -0.454 174.482 174.900 0.060 0.000 1.146 48 G CA -0.412 44.738 45.100 0.084 0.000 0.882 48 G HN 1.160 nan 8.290 nan 0.000 0.501 49 G N -0.702 108.133 108.800 0.058 0.000 2.682 49 G HA2 0.483 4.443 3.960 -0.000 0.000 0.303 49 G HA3 0.483 4.443 3.960 -0.000 0.000 0.303 49 G C -0.924 173.994 174.900 0.030 0.000 1.341 49 G CA -0.960 44.162 45.100 0.036 0.000 0.784 49 G HN 0.679 nan 8.290 nan 0.000 0.497 50 I N 0.962 121.542 120.570 0.017 0.000 2.692 50 I HA 0.332 4.502 4.170 -0.000 0.000 0.284 50 I C 1.571 177.697 176.117 0.015 0.000 1.159 50 I CA 1.993 63.301 61.300 0.013 0.000 1.423 50 I CB 1.167 39.169 38.000 0.004 0.000 1.380 50 I HN 1.227 nan 8.210 nan 0.000 0.580 51 G N 3.554 112.365 108.800 0.017 0.000 2.258 51 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.233 51 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.233 51 G C 0.476 175.391 174.900 0.024 0.000 1.006 51 G CA -0.149 44.959 45.100 0.012 0.000 0.620 51 G HN 1.517 nan 8.290 nan 0.000 0.511 52 G N -0.848 107.982 108.800 0.051 0.000 2.236 52 G HA2 0.544 4.504 3.960 -0.000 0.000 0.231 52 G HA3 0.544 4.504 3.960 -0.000 0.000 0.231 52 G C -0.375 174.624 174.900 0.164 0.000 1.334 52 G CA 0.131 45.295 45.100 0.106 0.000 1.137 52 G HN 1.840 nan 8.290 nan 0.000 0.482 53 F N 0.640 120.590 119.950 0.000 0.000 2.556 53 F HA 0.906 5.433 4.527 -0.000 0.000 0.327 53 F C -0.022 175.778 175.800 0.001 0.000 1.059 53 F CA -1.433 56.568 58.000 0.002 0.000 0.953 53 F CB 1.447 40.449 39.000 0.004 0.000 1.227 53 F HN 0.842 nan 8.300 nan 0.000 0.478 54 I N -0.196 120.460 120.570 0.144 0.000 2.785 54 I HA 0.690 4.860 4.170 -0.000 0.000 0.302 54 I C -1.319 174.890 176.117 0.153 0.000 1.069 54 I CA -1.288 60.022 61.300 0.017 0.000 1.045 54 I CB 2.324 40.320 38.000 -0.006 0.000 1.236 54 I HN 0.543 nan 8.210 nan 0.000 0.429 55 K N 3.693 124.147 120.400 0.089 0.000 2.172 55 K HA 0.699 5.019 4.320 -0.000 0.000 0.276 55 K C -0.680 175.952 176.600 0.052 0.000 1.013 55 K CA -0.447 55.912 56.287 0.121 0.000 0.913 55 K CB 1.848 34.419 32.500 0.118 0.000 1.055 55 K HN 0.599 nan 8.250 nan 0.000 0.461 56 V N -0.619 119.329 119.914 0.056 0.000 3.130 56 V HA 0.612 4.732 4.120 -0.000 0.000 0.310 56 V C -0.932 175.163 176.094 0.003 0.000 1.158 56 V CA -1.337 60.971 62.300 0.013 0.000 1.029 56 V CB 2.001 33.843 31.823 0.032 0.000 1.057 56 V HN 0.649 nan 8.190 nan 0.000 0.436 57 R N 1.661 122.116 120.500 -0.074 0.000 2.312 57 R HA 0.514 4.853 4.340 -0.000 0.000 0.311 57 R C -0.676 175.655 176.300 0.052 0.000 1.004 57 R CA -0.475 55.559 56.100 -0.111 0.000 0.902 57 R CB 1.714 31.642 30.300 -0.620 0.000 1.073 57 R HN 0.916 nan 8.270 nan 0.000 0.457 58 Q N 3.477 123.333 119.800 0.093 0.000 2.398 58 Q HA 0.200 4.540 4.340 -0.000 0.000 0.251 58 Q C -1.459 174.584 176.000 0.071 0.000 0.999 58 Q CA -0.520 55.349 55.803 0.111 0.000 0.874 58 Q CB 0.627 29.420 28.738 0.093 0.000 1.215 58 Q HN 0.500 nan 8.270 nan 0.000 0.470 59 Y N 2.188 122.559 120.300 0.119 0.000 2.330 59 Y HA 0.336 4.885 4.550 -0.001 0.000 0.336 59 Y C -0.048 175.897 175.900 0.075 0.000 1.036 59 Y CA -0.752 57.418 58.100 0.118 0.000 1.125 59 Y CB 1.238 39.755 38.460 0.096 0.000 1.194 59 Y HN 0.556 nan 8.280 nan 0.000 0.469 60 D N 2.014 122.537 120.400 0.204 0.000 2.272 60 D HA 0.206 4.845 4.640 -0.000 0.000 0.247 60 D C -0.369 176.000 176.300 0.114 0.000 0.990 60 D CA -0.574 53.501 54.000 0.125 0.000 0.931 60 D CB 1.385 42.234 40.800 0.081 0.000 1.195 60 D HN 0.605 nan 8.370 nan 0.000 0.477 61 Q N -0.413 119.434 119.800 0.080 0.000 2.434 61 Q HA -0.187 4.152 4.340 -0.000 0.000 0.299 61 Q C -0.408 175.632 176.000 0.066 0.000 1.286 61 Q CA 0.359 56.200 55.803 0.063 0.000 0.872 61 Q CB -1.172 27.599 28.738 0.055 0.000 1.193 61 Q HN 0.326 nan 8.270 nan 0.000 0.466 62 I N 0.981 121.592 120.570 0.069 0.000 2.395 62 I HA 0.200 4.370 4.170 -0.000 0.000 0.289 62 I C 0.391 176.524 176.117 0.027 0.000 1.023 62 I CA -1.191 60.136 61.300 0.046 0.000 1.350 62 I CB 0.649 38.668 38.000 0.032 0.000 1.409 62 I HN 0.248 nan 8.210 nan 0.000 0.507 63 L N 8.337 129.570 121.223 0.017 0.000 2.349 63 L HA 0.549 4.889 4.340 -0.000 0.000 0.275 63 L C -0.453 176.420 176.870 0.004 0.000 1.115 63 L CA 0.324 55.172 54.840 0.013 0.000 0.820 63 L CB 0.529 42.595 42.059 0.012 0.000 1.135 63 L HN 0.585 nan 8.230 nan 0.000 0.445 64 I N 3.884 124.460 120.570 0.010 0.000 2.692 64 I HA 0.404 4.574 4.170 -0.000 0.000 0.293 64 I C -1.412 174.716 176.117 0.018 0.000 1.200 64 I CA -0.520 60.784 61.300 0.007 0.000 1.036 64 I CB 1.893 39.895 38.000 0.003 0.000 1.258 64 I HN 0.835 nan 8.210 nan 0.000 0.421 65 E N 7.591 127.801 120.200 0.017 0.000 2.156 65 E HA 0.526 4.876 4.350 -0.000 0.000 0.279 65 E C -1.582 175.040 176.600 0.036 0.000 0.965 65 E CA -0.621 55.797 56.400 0.031 0.000 0.789 65 E CB 1.440 31.155 29.700 0.024 0.000 1.098 65 E HN 0.619 nan 8.360 nan 0.000 0.397 66 I N 5.261 125.865 120.570 0.058 0.000 2.420 66 I HA 0.180 4.349 4.170 -0.000 0.000 0.282 66 I C -0.255 175.904 176.117 0.071 0.000 1.019 66 I CA -0.633 60.693 61.300 0.043 0.000 1.130 66 I CB 1.443 39.454 38.000 0.018 0.000 1.262 66 I HN 0.822 nan 8.210 nan 0.000 0.454 67 C N 5.685 125.020 119.300 0.058 0.000 4.235 67 C HA -0.196 4.264 4.460 -0.000 0.000 0.301 67 C C 1.626 176.715 174.990 0.165 0.000 1.409 67 C CA 0.822 59.887 59.018 0.078 0.000 2.024 67 C CB -2.220 25.543 27.740 0.039 0.000 1.286 67 C HN 1.317 nan 8.230 nan 0.000 0.746 68 G N -0.935 107.943 108.800 0.130 0.000 2.217 68 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.246 68 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.246 68 G C -0.098 174.845 174.900 0.071 0.000 0.990 68 G CA 0.513 45.670 45.100 0.095 0.000 0.627 68 G HN 1.009 nan 8.290 nan 0.000 0.522 69 H N 1.132 120.204 119.070 0.004 0.000 2.552 69 H HA 0.433 4.989 4.556 -0.000 0.000 0.311 69 H C 0.116 175.446 175.328 0.004 0.000 1.071 69 H CA -0.450 55.600 56.048 0.004 0.000 1.307 69 H CB 1.130 30.895 29.762 0.006 0.000 1.416 69 H HN 0.155 nan 8.280 nan 0.000 0.464 70 K N 1.740 122.193 120.400 0.088 0.000 2.185 70 K HA 0.562 4.881 4.320 -0.000 0.000 0.271 70 K C -0.525 176.111 176.600 0.059 0.000 1.013 70 K CA -0.373 55.947 56.287 0.055 0.000 0.943 70 K CB 1.170 33.685 32.500 0.025 0.000 0.998 70 K HN 0.672 nan 8.250 nan 0.000 0.468 71 A N 2.878 125.725 122.820 0.044 0.000 2.587 71 A HA 0.694 5.014 4.320 -0.000 0.000 0.293 71 A C -1.337 176.265 177.584 0.030 0.000 1.087 71 A CA -0.768 51.292 52.037 0.038 0.000 0.692 71 A CB 1.117 20.139 19.000 0.037 0.000 1.291 71 A HN 0.603 nan 8.150 nan 0.000 0.407 72 I N 0.636 121.223 120.570 0.029 0.000 2.582 72 I HA 0.724 4.894 4.170 -0.000 0.000 0.292 72 I C 0.444 176.580 176.117 0.033 0.000 1.066 72 I CA -0.250 61.067 61.300 0.030 0.000 1.053 72 I CB 2.176 40.193 38.000 0.029 0.000 1.241 72 I HN 1.099 nan 8.210 nan 0.000 0.421 73 G N 3.210 112.033 108.800 0.039 0.000 2.321 73 G HA2 0.232 4.192 3.960 -0.000 0.000 0.296 73 G HA3 0.232 4.192 3.960 -0.000 0.000 0.296 73 G C -1.311 173.622 174.900 0.055 0.000 1.287 73 G CA -0.559 44.566 45.100 0.042 0.000 0.846 73 G HN 0.365 nan 8.290 nan 0.000 0.508 74 T N 0.228 114.816 114.554 0.058 0.000 2.851 74 T HA 0.514 4.863 4.350 -0.000 0.000 0.298 74 T C -0.234 174.511 174.700 0.075 0.000 0.977 74 T CA 0.017 62.164 62.100 0.078 0.000 1.126 74 T CB 1.364 70.273 68.868 0.069 0.000 0.916 74 T HN 0.607 nan 8.240 nan 0.000 0.529 75 V N 5.171 125.149 119.914 0.106 0.000 2.483 75 V HA 0.411 4.531 4.120 -0.000 0.000 0.297 75 V C -0.324 175.849 176.094 0.132 0.000 1.027 75 V CA -0.854 61.496 62.300 0.084 0.000 0.855 75 V CB 1.552 33.399 31.823 0.039 0.000 0.995 75 V HN 0.704 nan 8.190 nan 0.000 0.424 76 L N 5.610 126.888 121.223 0.092 0.000 2.307 76 L HA 0.702 5.041 4.340 -0.000 0.000 0.282 76 L C -0.509 176.400 176.870 0.065 0.000 1.051 76 L CA -0.745 54.153 54.840 0.097 0.000 0.804 76 L CB 1.608 43.707 42.059 0.067 0.000 1.197 76 L HN 0.309 nan 8.230 nan 0.000 0.431 77 V N 1.785 121.741 119.914 0.070 0.000 2.495 77 V HA 0.973 5.092 4.120 -0.000 0.000 0.298 77 V C 0.407 176.483 176.094 -0.030 0.000 1.031 77 V CA -0.242 62.063 62.300 0.008 0.000 0.871 77 V CB 1.284 33.109 31.823 0.003 0.000 0.988 77 V HN 1.016 nan 8.190 nan 0.000 0.432 78 G N 4.633 113.411 108.800 -0.037 0.000 2.321 78 G HA2 0.395 4.355 3.960 -0.000 0.000 0.296 78 G HA3 0.395 4.355 3.960 -0.000 0.000 0.296 78 G C -3.219 171.659 174.900 -0.037 0.000 1.287 78 G CA -0.677 44.397 45.100 -0.044 0.000 0.846 78 G HN 0.405 nan 8.290 nan 0.000 0.508 79 P HA 0.179 nan 4.420 nan 0.000 0.262 79 P C 0.323 177.604 177.300 -0.031 0.000 1.647 79 P CA 0.404 63.481 63.100 -0.039 0.000 0.865 79 P CB -0.092 31.579 31.700 -0.048 0.000 1.834 80 T N 1.233 115.773 114.554 -0.024 0.000 2.869 80 T HA 0.239 4.588 4.350 -0.000 0.000 0.295 80 T C -1.320 173.367 174.700 -0.020 0.000 0.987 80 T CA -2.087 60.002 62.100 -0.018 0.000 1.109 80 T CB 0.488 69.349 68.868 -0.011 0.000 0.932 80 T HN 0.054 nan 8.240 nan 0.000 0.518 81 P HA 0.169 nan 4.420 nan 0.000 0.245 81 P C -0.036 177.255 177.300 -0.015 0.000 1.212 81 P CA 0.206 63.295 63.100 -0.018 0.000 0.774 81 P CB 0.231 31.921 31.700 -0.017 0.000 0.999 82 V N 0.058 119.964 119.914 -0.014 0.000 2.851 82 V HA 0.365 4.485 4.120 -0.000 0.000 0.307 82 V C -1.346 174.740 176.094 -0.012 0.000 1.129 82 V CA -1.030 61.263 62.300 -0.012 0.000 0.932 82 V CB 2.160 33.976 31.823 -0.010 0.000 1.024 82 V HN -0.201 nan 8.190 nan 0.000 0.426 83 N N 5.234 123.927 118.700 -0.013 0.000 2.475 83 N HA 0.465 5.205 4.740 -0.000 0.000 0.267 83 N C -0.748 174.756 175.510 -0.010 0.000 1.169 83 N CA 0.370 53.413 53.050 -0.013 0.000 0.947 83 N CB 0.889 39.367 38.487 -0.015 0.000 1.061 83 N HN 0.624 nan 8.380 nan 0.000 0.466 84 I N 3.409 123.974 120.570 -0.008 0.000 2.447 84 I HA 0.271 4.441 4.170 -0.000 0.000 0.287 84 I C -0.422 175.693 176.117 -0.004 0.000 1.023 84 I CA -0.709 60.588 61.300 -0.006 0.000 1.083 84 I CB 1.702 39.700 38.000 -0.003 0.000 1.245 84 I HN 0.150 nan 8.210 nan 0.000 0.434 85 I N 5.509 126.076 120.570 -0.006 0.000 2.301 85 I HA 0.386 4.555 4.170 -0.000 0.000 0.292 85 I C 0.869 176.984 176.117 -0.004 0.000 1.046 85 I CA 0.031 61.328 61.300 -0.005 0.000 1.282 85 I CB 0.527 38.521 38.000 -0.009 0.000 1.409 85 I HN 0.609 nan 8.210 nan 0.000 0.484 86 G N 5.640 114.440 108.800 0.001 0.000 2.552 86 G HA2 0.420 4.379 3.960 -0.000 0.000 0.318 86 G HA3 0.420 4.379 3.960 -0.000 0.000 0.318 86 G C 0.879 175.781 174.900 0.003 0.000 1.240 86 G CA -0.569 44.532 45.100 0.003 0.000 1.002 86 G HN 0.560 nan 8.290 nan 0.000 0.493 87 R N 0.117 120.619 120.500 0.003 0.000 2.117 87 R HA -0.167 4.173 4.340 -0.000 0.000 0.243 87 R C 2.490 178.794 176.300 0.007 0.000 1.143 87 R CA 1.630 57.732 56.100 0.004 0.000 0.968 87 R CB -0.243 30.060 30.300 0.005 0.000 0.863 87 R HN 0.732 nan 8.270 nan 0.000 0.444 88 N N 1.300 120.007 118.700 0.011 0.000 2.184 88 N HA -0.219 4.520 4.740 -0.000 0.000 0.190 88 N C 1.541 177.060 175.510 0.015 0.000 1.011 88 N CA 1.662 54.721 53.050 0.015 0.000 0.867 88 N CB -0.362 38.137 38.487 0.020 0.000 0.993 88 N HN 0.322 nan 8.380 nan 0.000 0.433 89 L N -0.362 120.868 121.223 0.012 0.000 2.425 89 L HA 0.219 4.559 4.340 -0.000 0.000 0.215 89 L C 2.455 179.326 176.870 0.002 0.000 1.065 89 L CA -0.011 54.836 54.840 0.011 0.000 0.842 89 L CB -0.156 41.910 42.059 0.011 0.000 1.033 89 L HN -0.006 nan 8.230 nan 0.000 0.474 90 L N 0.290 121.510 121.223 -0.005 0.000 2.079 90 L HA -0.208 4.131 4.340 -0.000 0.000 0.210 90 L C 2.809 179.673 176.870 -0.010 0.000 1.081 90 L CA 2.002 56.833 54.840 -0.016 0.000 0.752 90 L CB -1.076 40.974 42.059 -0.015 0.000 0.896 90 L HN 0.456 nan 8.230 nan 0.000 0.433 91 T N -3.464 111.091 114.554 0.001 0.000 2.746 91 T HA -0.263 4.087 4.350 -0.000 0.000 0.267 91 T C 1.795 176.501 174.700 0.011 0.000 1.039 91 T CA 1.021 63.124 62.100 0.005 0.000 1.142 91 T CB -0.348 68.526 68.868 0.009 0.000 0.866 91 T HN 0.333 nan 8.240 nan 0.000 0.444 92 Q N 0.820 120.629 119.800 0.016 0.000 2.291 92 Q HA 0.020 4.360 4.340 -0.000 0.000 0.206 92 Q C 2.076 178.100 176.000 0.040 0.000 0.976 92 Q CA 1.208 57.027 55.803 0.027 0.000 0.875 92 Q CB -0.374 28.382 28.738 0.030 0.000 0.927 92 Q HN 0.861 nan 8.270 nan 0.000 0.450 93 I N -4.829 115.752 120.570 0.019 0.000 3.904 93 I HA 0.380 4.549 4.170 -0.000 0.000 0.333 93 I C 0.761 176.881 176.117 0.005 0.000 1.361 93 I CA 0.418 61.735 61.300 0.028 0.000 1.116 93 I CB 0.051 38.009 38.000 -0.071 0.000 1.028 93 I HN 0.110 nan 8.210 nan 0.000 0.398 94 G N 1.671 110.478 108.800 0.012 0.000 2.160 94 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.251 94 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.251 94 G C 0.274 175.163 174.900 -0.018 0.000 1.008 94 G CA 0.186 45.292 45.100 0.011 0.000 0.724 94 G HN 0.625 nan 8.290 nan 0.000 0.514 95 C N 1.997 121.273 119.300 -0.040 0.000 2.585 95 C HA 0.774 5.234 4.460 -0.000 0.000 0.406 95 C C 1.239 176.218 174.990 -0.018 0.000 1.312 95 C CA 0.757 59.748 59.018 -0.045 0.000 1.924 95 C CB -0.392 27.313 27.740 -0.058 0.000 2.578 95 C HN 1.068 nan 8.230 nan 0.000 0.580 96 T N 4.699 119.247 114.554 -0.010 0.000 2.907 96 T HA 0.623 4.972 4.350 -0.000 0.000 0.290 96 T C -0.839 173.869 174.700 0.014 0.000 1.066 96 T CA -0.820 61.282 62.100 0.004 0.000 1.012 96 T CB 1.071 69.942 68.868 0.005 0.000 1.184 96 T HN 0.641 nan 8.240 nan 0.000 0.522 97 L N 1.766 123.008 121.223 0.033 0.000 2.317 97 L HA 0.590 4.929 4.340 -0.000 0.000 0.281 97 L C -0.200 176.725 176.870 0.092 0.000 1.024 97 L CA -0.869 54.010 54.840 0.066 0.000 0.810 97 L CB 1.296 43.407 42.059 0.088 0.000 1.240 97 L HN 0.732 nan 8.230 nan 0.000 0.427 98 N N 3.897 122.667 118.700 0.117 0.000 2.287 98 N HA 0.618 5.358 4.740 -0.000 0.000 0.289 98 N C -1.347 174.273 175.510 0.184 0.000 1.066 98 N CA -0.313 52.785 53.050 0.080 0.000 0.841 98 N CB 2.935 41.437 38.487 0.026 0.000 1.599 98 N HN 0.416 nan 8.380 nan 0.000 0.476 99 F N 0.000 119.941 119.950 -0.016 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.990 58.000 -0.017 0.000 1.383 99 F CB 0.000 38.982 39.000 -0.030 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574