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 3oy4_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK AIGTVVVGPT 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 0.000 177.305 177.300 0.009 0.000 1.155 1 P CA 0.000 63.115 63.100 0.025 0.000 0.800 1 P CB 0.000 31.716 31.700 0.027 0.000 0.726 2 Q N 0.665 120.474 119.800 0.014 0.000 2.333 2 Q HA 0.710 5.048 4.340 -0.002 0.000 0.267 2 Q C -1.292 174.717 176.000 0.014 0.000 1.012 2 Q CA -0.657 55.152 55.803 0.011 0.000 0.824 2 Q CB 1.224 29.972 28.738 0.016 0.000 1.290 2 Q HN 0.411 nan 8.270 nan 0.000 0.449 3 I N 3.987 124.561 120.570 0.006 0.000 2.382 3 I HA 0.254 4.423 4.170 -0.002 0.000 0.286 3 I C 0.469 176.586 176.117 0.001 0.000 1.002 3 I CA -0.702 60.604 61.300 0.010 0.000 1.135 3 I CB 1.704 39.705 38.000 0.000 0.000 1.288 3 I HN 0.701 nan 8.210 nan 0.000 0.448 4 T N 3.518 118.083 114.554 0.018 0.000 2.788 4 T HA 0.440 4.788 4.350 -0.002 0.000 0.287 4 T C 0.540 175.213 174.700 -0.044 0.000 1.007 4 T CA -0.533 61.550 62.100 -0.029 0.000 1.005 4 T CB 1.375 70.252 68.868 0.014 0.000 1.012 4 T HN 0.487 nan 8.240 nan 0.000 0.530 5 L N -0.377 120.750 121.223 -0.160 0.000 2.910 5 L HA 0.319 4.658 4.340 -0.002 0.000 0.252 5 L C 1.400 178.215 176.870 -0.091 0.000 1.195 5 L CA -0.558 54.208 54.840 -0.122 0.000 1.003 5 L CB -0.240 41.724 42.059 -0.159 0.000 1.328 5 L HN 0.777 nan 8.230 nan 0.000 0.540 6 W N 2.033 123.325 121.300 -0.012 0.000 2.325 6 W HA -0.180 4.479 4.660 -0.002 0.000 0.299 6 W C 1.429 177.941 176.519 -0.012 0.000 1.215 6 W CA 0.761 58.099 57.345 -0.012 0.000 1.244 6 W CB 0.177 29.632 29.460 -0.008 0.000 1.140 6 W HN 0.151 nan 8.180 nan 0.000 0.523 7 K N -0.380 120.153 120.400 0.222 0.000 2.378 7 K HA 0.511 4.830 4.320 -0.002 0.000 0.244 7 K C -0.339 176.300 176.600 0.065 0.000 1.039 7 K CA -1.018 55.342 56.287 0.122 0.000 0.863 7 K CB 0.859 33.419 32.500 0.100 0.000 1.326 7 K HN -0.276 nan 8.250 nan 0.000 0.460 8 R N 1.372 121.897 120.500 0.042 0.000 2.502 8 R HA 0.041 4.380 4.340 -0.002 0.000 0.292 8 R C -1.867 174.444 176.300 0.018 0.000 0.998 8 R CA -1.084 55.028 56.100 0.020 0.000 1.056 8 R CB -0.119 30.189 30.300 0.013 0.000 0.939 8 R HN 0.474 nan 8.270 nan 0.000 0.411 9 P HA 0.037 nan 4.420 nan 0.000 0.230 9 P C -0.599 176.702 177.300 0.002 0.000 1.791 9 P CA 0.235 63.337 63.100 0.004 0.000 1.020 9 P CB 0.038 31.733 31.700 -0.008 0.000 1.977 10 L N 2.301 123.528 121.223 0.007 0.000 2.305 10 L HA 0.396 4.735 4.340 -0.002 0.000 0.281 10 L C 0.900 177.774 176.870 0.006 0.000 1.085 10 L CA -0.602 54.241 54.840 0.004 0.000 0.813 10 L CB 1.318 43.381 42.059 0.006 0.000 1.157 10 L HN 0.089 nan 8.230 nan 0.000 0.436 11 V N -0.555 119.361 119.914 0.003 0.000 3.130 11 V HA 0.579 4.698 4.120 -0.002 0.000 0.310 11 V C -0.094 176.004 176.094 0.006 0.000 1.158 11 V CA -0.727 61.576 62.300 0.006 0.000 1.029 11 V CB 1.906 33.731 31.823 0.004 0.000 1.057 11 V HN 0.616 nan 8.190 nan 0.000 0.436 12 T N 4.270 118.830 114.554 0.011 0.000 2.832 12 T HA 0.644 4.993 4.350 -0.002 0.000 0.296 12 T C 0.037 174.744 174.700 0.012 0.000 0.968 12 T CA 0.201 62.307 62.100 0.010 0.000 1.107 12 T CB 0.256 69.131 68.868 0.011 0.000 0.916 12 T HN 0.947 nan 8.240 nan 0.000 0.517 13 I N -1.356 119.218 120.570 0.006 0.000 2.846 13 I HA 0.952 5.121 4.170 -0.002 0.000 0.307 13 I C -0.163 175.955 176.117 0.002 0.000 1.053 13 I CA -1.651 59.653 61.300 0.007 0.000 1.050 13 I CB 1.857 39.858 38.000 0.002 0.000 1.239 13 I HN 0.545 nan 8.210 nan 0.000 0.439 14 R N 4.122 124.623 120.500 0.003 0.000 2.439 14 R HA 0.786 5.125 4.340 -0.002 0.000 0.310 14 R C -1.367 174.928 176.300 -0.009 0.000 0.955 14 R CA -0.522 55.575 56.100 -0.004 0.000 0.853 14 R CB 1.275 31.575 30.300 -0.000 0.000 1.171 14 R HN 0.889 nan 8.270 nan 0.000 0.449 15 I N 2.590 123.149 120.570 -0.020 0.000 2.563 15 I HA 0.550 4.719 4.170 -0.002 0.000 0.276 15 I C 0.663 176.758 176.117 -0.037 0.000 1.074 15 I CA 0.790 62.071 61.300 -0.031 0.000 1.124 15 I CB 0.793 38.767 38.000 -0.044 0.000 1.225 15 I HN 1.286 nan 8.210 nan 0.000 0.482 16 G N 4.713 113.496 108.800 -0.028 0.000 2.514 16 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.265 16 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.265 16 G C 0.642 175.530 174.900 -0.021 0.000 1.150 16 G CA -0.034 45.050 45.100 -0.026 0.000 0.959 16 G HN 1.096 nan 8.290 nan 0.000 0.556 17 G N 0.378 109.165 108.800 -0.022 0.000 3.474 17 G HA2 0.478 4.437 3.960 -0.002 0.000 0.269 17 G HA3 0.478 4.437 3.960 -0.002 0.000 0.269 17 G C 0.338 175.226 174.900 -0.019 0.000 1.339 17 G CA 0.724 45.813 45.100 -0.017 0.000 1.258 17 G HN 0.640 nan 8.290 nan 0.000 0.560 18 Q N 0.585 120.372 119.800 -0.022 0.000 2.303 18 Q HA 0.321 4.660 4.340 -0.002 0.000 0.267 18 Q C -0.827 175.162 176.000 -0.018 0.000 1.011 18 Q CA -0.474 55.315 55.803 -0.022 0.000 0.740 18 Q CB 2.424 31.144 28.738 -0.031 0.000 1.250 18 Q HN 0.165 nan 8.270 nan 0.000 0.458 19 L N 2.142 123.358 121.223 -0.013 0.000 2.305 19 L HA 0.613 4.952 4.340 -0.002 0.000 0.281 19 L C 0.284 177.148 176.870 -0.010 0.000 1.085 19 L CA -0.039 54.796 54.840 -0.009 0.000 0.813 19 L CB 0.628 42.684 42.059 -0.005 0.000 1.157 19 L HN 0.613 nan 8.230 nan 0.000 0.436 20 K N 2.702 123.096 120.400 -0.009 0.000 2.480 20 K HA 0.625 4.943 4.320 -0.002 0.000 0.258 20 K C -0.814 175.783 176.600 -0.006 0.000 0.990 20 K CA -0.818 55.463 56.287 -0.010 0.000 0.857 20 K CB 1.628 34.119 32.500 -0.015 0.000 1.384 20 K HN 0.505 nan 8.250 nan 0.000 0.446 21 E N 0.379 120.576 120.200 -0.006 0.000 2.197 21 E HA 0.662 5.011 4.350 -0.002 0.000 0.281 21 E C -0.762 175.835 176.600 -0.005 0.000 0.995 21 E CA -0.568 55.830 56.400 -0.003 0.000 0.808 21 E CB 1.666 31.365 29.700 -0.001 0.000 1.093 21 E HN 0.826 nan 8.360 nan 0.000 0.394 22 A N 2.807 125.624 122.820 -0.004 0.000 2.498 22 A HA 0.517 4.836 4.320 -0.002 0.000 0.298 22 A C -1.166 176.414 177.584 -0.006 0.000 1.075 22 A CA -0.733 51.300 52.037 -0.006 0.000 0.714 22 A CB 1.075 20.070 19.000 -0.007 0.000 1.299 22 A HN 0.409 nan 8.150 nan 0.000 0.407 23 L N 1.447 122.665 121.223 -0.008 0.000 2.319 23 L HA 0.343 4.682 4.340 -0.002 0.000 0.280 23 L C -0.201 176.662 176.870 -0.012 0.000 1.099 23 L CA -0.001 54.834 54.840 -0.009 0.000 0.828 23 L CB 0.543 42.595 42.059 -0.011 0.000 1.150 23 L HN 0.577 nan 8.230 nan 0.000 0.442 24 L N 4.624 125.839 121.223 -0.014 0.000 2.433 24 L HA 0.194 4.533 4.340 -0.002 0.000 0.284 24 L C -0.238 176.621 176.870 -0.019 0.000 1.120 24 L CA -0.047 54.782 54.840 -0.018 0.000 0.879 24 L CB 0.106 42.151 42.059 -0.023 0.000 1.232 24 L HN 0.520 nan 8.230 nan 0.000 0.454 25 D N 1.889 122.279 120.400 -0.017 0.000 2.461 25 D HA 0.102 4.741 4.640 -0.002 0.000 0.240 25 D C 1.247 177.537 176.300 -0.017 0.000 1.094 25 D CA -0.378 53.611 54.000 -0.018 0.000 0.868 25 D CB 1.463 42.252 40.800 -0.018 0.000 1.062 25 D HN 0.552 nan 8.370 nan 0.000 0.530 26 T N -0.224 114.319 114.554 -0.017 0.000 3.007 26 T HA -0.008 4.340 4.350 -0.002 0.000 0.270 26 T C 1.747 176.439 174.700 -0.013 0.000 1.107 26 T CA 0.778 62.870 62.100 -0.012 0.000 1.118 26 T CB 0.015 68.878 68.868 -0.009 0.000 0.889 26 T HN 0.296 nan 8.240 nan 0.000 0.506 27 G N 0.739 109.527 108.800 -0.019 0.000 2.813 27 G HA2 0.459 4.418 3.960 -0.002 0.000 0.209 27 G HA3 0.459 4.418 3.960 -0.002 0.000 0.209 27 G C 0.487 175.374 174.900 -0.022 0.000 1.150 27 G CA 0.066 45.153 45.100 -0.022 0.000 0.785 27 G HN 0.831 nan 8.290 nan 0.000 0.535 28 A N 0.503 123.312 122.820 -0.019 0.000 2.260 28 A HA 0.527 4.846 4.320 -0.002 0.000 0.314 28 A C 0.678 178.256 177.584 -0.009 0.000 1.257 28 A CA -0.476 51.550 52.037 -0.018 0.000 0.871 28 A CB 0.824 19.814 19.000 -0.017 0.000 1.166 28 A HN 0.033 nan 8.150 nan 0.000 0.522 29 D N 0.990 121.386 120.400 -0.007 0.000 2.117 29 D HA -0.057 4.581 4.640 -0.002 0.000 0.197 29 D C 0.075 176.379 176.300 0.007 0.000 0.987 29 D CA 1.692 55.693 54.000 0.002 0.000 0.829 29 D CB 0.279 41.083 40.800 0.006 0.000 0.961 29 D HN 0.631 nan 8.370 nan 0.000 0.460 30 D N -1.084 119.320 120.400 0.007 0.000 2.523 30 D HA 0.228 4.866 4.640 -0.002 0.000 0.236 30 D C -0.559 175.748 176.300 0.012 0.000 1.094 30 D CA -0.377 53.632 54.000 0.015 0.000 0.942 30 D CB 1.884 42.699 40.800 0.024 0.000 1.447 30 D HN -0.256 nan 8.370 nan 0.000 0.479 31 T N 0.643 115.208 114.554 0.018 0.000 2.780 31 T HA 0.396 4.745 4.350 -0.002 0.000 0.294 31 T C -0.037 174.674 174.700 0.019 0.000 0.949 31 T CA -0.357 61.752 62.100 0.015 0.000 1.074 31 T CB 0.735 69.613 68.868 0.017 0.000 0.910 31 T HN 0.028 nan 8.240 nan 0.000 0.501 32 V N 5.696 125.615 119.914 0.009 0.000 2.443 32 V HA 0.477 4.595 4.120 -0.002 0.000 0.293 32 V C -0.297 175.797 176.094 -0.000 0.000 1.021 32 V CA -0.837 61.468 62.300 0.008 0.000 0.848 32 V CB 1.318 33.140 31.823 -0.001 0.000 0.998 32 V HN 0.722 nan 8.190 nan 0.000 0.424 33 L N 3.209 124.432 121.223 -0.000 0.000 2.334 33 L HA 0.589 4.927 4.340 -0.002 0.000 0.273 33 L C 0.453 177.311 176.870 -0.019 0.000 1.013 33 L CA -0.770 54.061 54.840 -0.014 0.000 0.816 33 L CB 2.001 44.045 42.059 -0.025 0.000 1.278 33 L HN 0.587 nan 8.230 nan 0.000 0.431 34 E N 0.840 121.026 120.200 -0.023 0.000 2.436 34 E HA -0.043 4.305 4.350 -0.002 0.000 0.262 34 E C -0.344 176.235 176.600 -0.035 0.000 1.063 34 E CA -0.202 56.182 56.400 -0.025 0.000 0.944 34 E CB 0.466 30.152 29.700 -0.023 0.000 0.950 34 E HN 0.345 nan 8.360 nan 0.000 0.444 35 E N 2.620 122.798 120.200 -0.035 0.000 2.652 35 E HA -0.069 4.280 4.350 -0.002 0.000 0.255 35 E C -0.813 175.755 176.600 -0.053 0.000 0.952 35 E CA 0.896 57.269 56.400 -0.046 0.000 0.947 35 E CB 0.033 29.708 29.700 -0.041 0.000 0.912 35 E HN 0.422 nan 8.360 nan 0.000 0.489 36 M N 2.510 122.067 119.600 -0.072 0.000 2.471 36 M HA 0.406 4.885 4.480 -0.002 0.000 0.284 36 M C -1.002 175.236 176.300 -0.104 0.000 1.203 36 M CA -1.004 54.247 55.300 -0.082 0.000 0.915 36 M CB 1.600 34.146 32.600 -0.090 0.000 1.734 36 M HN 0.144 nan 8.290 nan 0.000 0.485 37 N N 2.684 121.334 118.700 -0.084 0.000 3.034 37 N HA 0.429 5.168 4.740 -0.002 0.000 0.265 37 N C -1.466 173.988 175.510 -0.094 0.000 1.166 37 N CA -0.170 52.838 53.050 -0.070 0.000 1.081 37 N CB -0.020 38.447 38.487 -0.032 0.000 1.378 37 N HN 0.733 nan 8.380 nan 0.000 0.520 38 L N 2.324 123.423 121.223 -0.206 0.000 2.426 38 L HA 0.340 4.678 4.340 -0.002 0.000 0.271 38 L C -1.461 175.348 176.870 -0.103 0.000 1.169 38 L CA -1.551 53.113 54.840 -0.293 0.000 0.836 38 L CB 0.280 41.884 42.059 -0.759 0.000 1.112 38 L HN 0.334 nan 8.230 nan 0.000 0.465 39 P HA 0.386 nan 4.420 nan 0.000 0.274 39 P C -0.008 177.410 177.300 0.196 0.000 1.237 39 P CA 0.065 63.215 63.100 0.083 0.000 0.793 39 P CB 1.066 32.793 31.700 0.046 0.000 0.977 40 G N -1.468 107.481 108.800 0.249 0.000 2.525 40 G HA2 0.337 4.296 3.960 -0.002 0.000 0.685 40 G HA3 0.337 4.296 3.960 -0.002 0.000 0.685 40 G C -0.549 174.549 174.900 0.330 0.000 1.290 40 G CA -0.339 44.917 45.100 0.261 0.000 0.915 40 G HN 0.629 nan 8.290 nan 0.000 0.548 41 K N -0.241 120.275 120.400 0.193 0.000 2.295 41 K HA 0.677 4.995 4.320 -0.002 0.000 0.270 41 K C 0.463 177.089 176.600 0.043 0.000 1.011 41 K CA 0.872 57.193 56.287 0.057 0.000 0.953 41 K CB 0.481 32.968 32.500 -0.022 0.000 0.956 41 K HN 1.926 nan 8.250 nan 0.000 0.477 42 W N -2.325 118.819 121.300 -0.260 0.000 3.047 42 W HA 0.752 5.411 4.660 -0.001 0.000 0.341 42 W C -0.562 175.806 176.519 -0.251 0.000 1.225 42 W CA -0.586 56.477 57.345 -0.469 0.000 1.150 42 W CB 0.545 29.423 29.460 -0.970 0.000 1.470 42 W HN 0.858 nan 8.180 nan 0.000 0.578 43 K N 1.786 122.220 120.400 0.056 0.000 2.427 43 K HA 0.680 4.999 4.320 -0.002 0.000 0.252 43 K C -3.051 173.700 176.600 0.253 0.000 0.931 43 K CA -1.593 54.688 56.287 -0.009 0.000 0.793 43 K CB 1.281 33.767 32.500 -0.024 0.000 1.211 43 K HN 0.327 nan 8.250 nan 0.000 0.426 44 P HA 0.407 nan 4.420 nan 0.000 0.275 44 P C -0.984 176.406 177.300 0.149 0.000 1.227 44 P CA -0.214 63.065 63.100 0.298 0.000 0.781 44 P CB 1.029 32.878 31.700 0.249 0.000 0.906 45 K N 1.965 122.446 120.400 0.135 0.000 2.533 45 K HA 0.634 4.953 4.320 -0.002 0.000 0.272 45 K C -1.335 175.331 176.600 0.110 0.000 0.985 45 K CA -0.830 55.519 56.287 0.103 0.000 0.876 45 K CB 1.822 34.380 32.500 0.097 0.000 1.452 45 K HN 0.371 nan 8.250 nan 0.000 0.439 46 M N 3.876 123.556 119.600 0.133 0.000 2.326 46 M HA 0.470 4.949 4.480 -0.002 0.000 0.306 46 M C -0.786 175.702 176.300 0.312 0.000 1.054 46 M CA -0.864 54.562 55.300 0.211 0.000 0.922 46 M CB 1.767 34.469 32.600 0.170 0.000 1.632 46 M HN 0.542 nan 8.290 nan 0.000 0.436 47 I N -0.406 120.317 120.570 0.254 0.000 2.569 47 I HA 1.033 5.202 4.170 -0.002 0.000 0.296 47 I C -0.382 175.576 176.117 -0.266 0.000 1.028 47 I CA -0.679 60.671 61.300 0.084 0.000 1.082 47 I CB 2.131 40.137 38.000 0.011 0.000 1.264 47 I HN 0.661 nan 8.210 nan 0.000 0.429 48 G N 2.474 110.805 108.800 -0.782 0.000 2.524 48 G HA2 0.787 4.746 3.960 -0.002 0.000 0.310 48 G HA3 0.787 4.746 3.960 -0.002 0.000 0.310 48 G C -0.741 173.768 174.900 -0.651 0.000 1.279 48 G CA -0.492 43.729 45.100 -1.466 0.000 0.974 48 G HN 1.119 nan 8.290 nan 0.000 0.484 49 G N -0.249 108.277 108.800 -0.457 0.000 2.793 49 G HA2 0.463 4.422 3.960 -0.002 0.000 0.248 49 G HA3 0.463 4.422 3.960 -0.002 0.000 0.248 49 G C -0.720 174.083 174.900 -0.162 0.000 1.198 49 G CA -0.926 44.030 45.100 -0.240 0.000 0.865 49 G HN 0.717 nan 8.290 nan 0.000 0.534 50 I N 1.880 122.391 120.570 -0.099 0.000 2.668 50 I HA 0.285 4.454 4.170 -0.002 0.000 0.285 50 I C 1.539 177.625 176.117 -0.052 0.000 1.168 50 I CA 2.094 63.358 61.300 -0.060 0.000 1.424 50 I CB 0.630 38.604 38.000 -0.043 0.000 1.377 50 I HN 1.169 nan 8.210 nan 0.000 0.560 51 G N 3.599 112.381 108.800 -0.029 0.000 2.234 51 G HA2 -0.033 3.926 3.960 -0.002 0.000 0.235 51 G HA3 -0.033 3.926 3.960 -0.002 0.000 0.235 51 G C 0.514 175.420 174.900 0.011 0.000 0.997 51 G CA -0.244 44.851 45.100 -0.009 0.000 0.623 51 G HN 1.525 nan 8.290 nan 0.000 0.514 52 G N -1.170 107.624 108.800 -0.010 0.000 2.337 52 G HA2 0.387 4.346 3.960 -0.002 0.000 0.197 52 G HA3 0.387 4.346 3.960 -0.002 0.000 0.197 52 G C -0.602 174.279 174.900 -0.032 0.000 1.238 52 G CA -0.115 45.028 45.100 0.072 0.000 1.119 52 G HN 1.097 nan 8.290 nan 0.000 0.514 53 F N 0.957 120.910 119.950 0.004 0.000 2.470 53 F HA 0.812 5.338 4.527 -0.002 0.000 0.329 53 F C 1.046 176.850 175.800 0.005 0.000 1.072 53 F CA -0.347 57.656 58.000 0.006 0.000 0.989 53 F CB 1.767 40.772 39.000 0.008 0.000 1.193 53 F HN 0.642 nan 8.300 nan 0.000 0.481 54 I N -1.035 119.631 120.570 0.161 0.000 2.892 54 I HA 0.603 4.772 4.170 -0.002 0.000 0.306 54 I C -1.296 174.890 176.117 0.115 0.000 1.078 54 I CA -1.187 60.175 61.300 0.103 0.000 1.032 54 I CB 2.238 40.262 38.000 0.041 0.000 1.229 54 I HN 0.400 nan 8.210 nan 0.000 0.435 55 K N 3.612 124.058 120.400 0.077 0.000 2.234 55 K HA 0.613 4.931 4.320 -0.002 0.000 0.282 55 K C -0.593 176.028 176.600 0.036 0.000 1.039 55 K CA -0.623 55.703 56.287 0.066 0.000 0.928 55 K CB 1.861 34.391 32.500 0.051 0.000 1.039 55 K HN 0.587 nan 8.250 nan 0.000 0.470 56 V N -0.309 119.630 119.914 0.041 0.000 3.130 56 V HA 0.582 4.701 4.120 -0.002 0.000 0.310 56 V C -0.926 175.164 176.094 -0.006 0.000 1.158 56 V CA -1.338 60.968 62.300 0.010 0.000 1.029 56 V CB 1.996 33.840 31.823 0.035 0.000 1.057 56 V HN 0.684 nan 8.190 nan 0.000 0.436 57 R N 1.706 122.158 120.500 -0.081 0.000 2.295 57 R HA 0.494 4.833 4.340 -0.002 0.000 0.324 57 R C -0.736 175.556 176.300 -0.013 0.000 0.968 57 R CA -0.460 55.545 56.100 -0.158 0.000 0.837 57 R CB 1.931 31.802 30.300 -0.714 0.000 1.133 57 R HN 0.898 nan 8.270 nan 0.000 0.450 58 Q N 3.574 123.401 119.800 0.045 0.000 2.303 58 Q HA 0.209 4.548 4.340 -0.002 0.000 0.257 58 Q C -1.406 174.578 176.000 -0.028 0.000 0.941 58 Q CA -0.417 55.426 55.803 0.067 0.000 0.931 58 Q CB 0.715 29.503 28.738 0.083 0.000 1.215 58 Q HN 0.503 nan 8.270 nan 0.000 0.437 59 Y N 2.113 122.486 120.300 0.122 0.000 2.377 59 Y HA 0.331 4.880 4.550 -0.001 0.000 0.339 59 Y C -0.252 175.694 175.900 0.077 0.000 1.011 59 Y CA -0.819 57.351 58.100 0.117 0.000 1.093 59 Y CB 1.554 40.067 38.460 0.088 0.000 1.201 59 Y HN 0.594 nan 8.280 nan 0.000 0.455 60 D N 2.043 122.564 120.400 0.202 0.000 2.217 60 D HA 0.189 4.828 4.640 -0.002 0.000 0.248 60 D C -0.333 176.035 176.300 0.114 0.000 1.008 60 D CA -0.258 53.818 54.000 0.126 0.000 0.914 60 D CB 1.097 41.946 40.800 0.082 0.000 1.182 60 D HN 0.444 nan 8.370 nan 0.000 0.451 61 Q N 0.271 120.119 119.800 0.080 0.000 2.451 61 Q HA -0.164 4.174 4.340 -0.002 0.000 0.305 61 Q C -0.687 175.349 176.000 0.059 0.000 1.345 61 Q CA 0.611 56.450 55.803 0.061 0.000 0.854 61 Q CB -0.998 27.772 28.738 0.052 0.000 1.162 61 Q HN 0.401 nan 8.270 nan 0.000 0.440 62 I N 1.626 122.232 120.570 0.059 0.000 2.315 62 I HA 0.261 4.430 4.170 -0.002 0.000 0.291 62 I C -1.846 174.284 176.117 0.022 0.000 1.006 62 I CA -2.439 58.883 61.300 0.036 0.000 1.265 62 I CB 0.821 38.836 38.000 0.025 0.000 1.387 62 I HN -0.108 nan 8.210 nan 0.000 0.475 63 P HA 0.384 nan 4.420 nan 0.000 0.276 63 P C -0.541 176.762 177.300 0.005 0.000 1.235 63 P CA 0.016 63.123 63.100 0.012 0.000 0.772 63 P CB 0.797 32.503 31.700 0.009 0.000 0.871 64 I N 0.893 121.470 120.570 0.011 0.000 2.569 64 I HA 0.416 4.585 4.170 -0.002 0.000 0.290 64 I C 0.386 176.514 176.117 0.019 0.000 1.088 64 I CA -0.874 60.431 61.300 0.008 0.000 1.047 64 I CB 2.267 40.271 38.000 0.007 0.000 1.237 64 I HN 0.217 nan 8.210 nan 0.000 0.421 65 E N 7.066 127.277 120.200 0.018 0.000 2.156 65 E HA 0.712 5.061 4.350 -0.002 0.000 0.279 65 E C -0.929 175.694 176.600 0.038 0.000 0.965 65 E CA -0.421 55.998 56.400 0.032 0.000 0.789 65 E CB 1.723 31.436 29.700 0.023 0.000 1.098 65 E HN 0.548 nan 8.360 nan 0.000 0.397 66 I N 1.487 122.094 120.570 0.061 0.000 2.382 66 I HA 0.235 4.404 4.170 -0.002 0.000 0.285 66 I C 0.003 176.176 176.117 0.094 0.000 1.007 66 I CA -0.715 60.615 61.300 0.051 0.000 1.142 66 I CB 1.356 39.371 38.000 0.024 0.000 1.289 66 I HN 0.809 nan 8.210 nan 0.000 0.453 67 C N 5.049 124.396 119.300 0.078 0.000 4.268 67 C HA -0.165 4.294 4.460 -0.002 0.000 0.299 67 C C 1.613 176.719 174.990 0.193 0.000 1.429 67 C CA 0.603 59.689 59.018 0.114 0.000 2.018 67 C CB -2.622 25.178 27.740 0.100 0.000 1.277 67 C HN 1.324 nan 8.230 nan 0.000 0.767 68 G N -1.104 107.766 108.800 0.116 0.000 2.148 68 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.254 68 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.254 68 G C -0.341 174.547 174.900 -0.020 0.000 0.981 68 G CA 0.763 45.888 45.100 0.042 0.000 0.670 68 G HN 0.909 nan 8.290 nan 0.000 0.528 69 H N 0.370 119.441 119.070 0.002 0.000 2.459 69 H HA 0.567 5.122 4.556 -0.002 0.000 0.332 69 H C 0.435 175.764 175.328 0.002 0.000 1.094 69 H CA -0.397 55.653 56.048 0.003 0.000 1.224 69 H CB 1.027 30.791 29.762 0.003 0.000 1.449 69 H HN 0.223 nan 8.280 nan 0.000 0.484 70 K N 1.944 122.393 120.400 0.081 0.000 2.249 70 K HA 0.666 4.985 4.320 -0.002 0.000 0.280 70 K C -0.483 176.153 176.600 0.060 0.000 1.033 70 K CA -0.498 55.820 56.287 0.052 0.000 0.946 70 K CB 1.186 33.699 32.500 0.023 0.000 1.005 70 K HN 0.646 nan 8.250 nan 0.000 0.469 71 A N 3.092 125.939 122.820 0.044 0.000 2.515 71 A HA 0.796 5.115 4.320 -0.002 0.000 0.296 71 A C -1.452 176.149 177.584 0.028 0.000 1.094 71 A CA -0.807 51.252 52.037 0.037 0.000 0.718 71 A CB 1.304 20.325 19.000 0.034 0.000 1.307 71 A HN 0.782 nan 8.150 nan 0.000 0.408 72 I N 0.342 120.928 120.570 0.027 0.000 2.649 72 I HA 0.676 4.845 4.170 -0.002 0.000 0.289 72 I C -0.176 175.960 176.117 0.030 0.000 1.222 72 I CA 0.382 61.698 61.300 0.027 0.000 1.046 72 I CB 1.789 39.805 38.000 0.025 0.000 1.272 72 I HN 1.311 nan 8.210 nan 0.000 0.425 73 G N 3.793 112.615 108.800 0.036 0.000 2.428 73 G HA2 0.282 4.241 3.960 -0.002 0.000 0.305 73 G HA3 0.282 4.241 3.960 -0.002 0.000 0.305 73 G C -1.339 173.595 174.900 0.055 0.000 1.260 73 G CA -0.495 44.630 45.100 0.041 0.000 0.853 73 G HN 0.438 nan 8.290 nan 0.000 0.480 74 T N 0.732 115.321 114.554 0.058 0.000 2.832 74 T HA 0.519 4.868 4.350 -0.002 0.000 0.296 74 T C 0.290 175.037 174.700 0.078 0.000 0.968 74 T CA 0.282 62.429 62.100 0.078 0.000 1.107 74 T CB 0.935 69.844 68.868 0.069 0.000 0.916 74 T HN 1.511 nan 8.240 nan 0.000 0.517 75 V N 1.556 121.537 119.914 0.111 0.000 2.735 75 V HA 0.909 5.028 4.120 -0.002 0.000 0.310 75 V C -0.236 175.949 176.094 0.152 0.000 1.061 75 V CA -1.176 61.183 62.300 0.099 0.000 0.913 75 V CB 1.608 33.467 31.823 0.061 0.000 1.005 75 V HN 0.743 nan 8.190 nan 0.000 0.428 76 V N 2.048 122.028 119.914 0.109 0.000 2.667 76 V HA 0.940 5.059 4.120 -0.002 0.000 0.308 76 V C -0.375 175.772 176.094 0.089 0.000 1.048 76 V CA -0.622 61.750 62.300 0.119 0.000 0.928 76 V CB 1.540 33.410 31.823 0.078 0.000 1.004 76 V HN 0.897 nan 8.190 nan 0.000 0.444 77 V N 3.547 123.518 119.914 0.096 0.000 2.588 77 V HA 1.019 5.138 4.120 -0.002 0.000 0.304 77 V C 0.591 176.681 176.094 -0.007 0.000 1.042 77 V CA 0.652 62.976 62.300 0.040 0.000 0.877 77 V CB 1.065 32.924 31.823 0.060 0.000 0.996 77 V HN 1.578 nan 8.190 nan 0.000 0.425 78 G N 4.767 113.556 108.800 -0.019 0.000 2.340 78 G HA2 0.446 4.404 3.960 -0.002 0.000 0.299 78 G HA3 0.446 4.404 3.960 -0.002 0.000 0.299 78 G C -3.144 171.744 174.900 -0.021 0.000 1.291 78 G CA -0.491 44.592 45.100 -0.028 0.000 0.841 78 G HN 0.398 nan 8.290 nan 0.000 0.500 79 P HA 0.196 nan 4.420 nan 0.000 0.225 79 P C 0.237 177.531 177.300 -0.010 0.000 1.768 79 P CA 0.275 63.368 63.100 -0.013 0.000 0.943 79 P CB -0.080 31.615 31.700 -0.008 0.000 1.936 80 T N 1.993 116.539 114.554 -0.013 0.000 2.910 80 T HA 0.265 4.614 4.350 -0.002 0.000 0.293 80 T C -1.073 173.618 174.700 -0.014 0.000 1.015 80 T CA -1.850 60.241 62.100 -0.014 0.000 1.094 80 T CB 0.613 69.472 68.868 -0.015 0.000 0.968 80 T HN 0.084 nan 8.240 nan 0.000 0.521 81 P HA 0.155 nan 4.420 nan 0.000 0.233 81 P C 0.069 177.361 177.300 -0.012 0.000 1.167 81 P CA 0.304 63.396 63.100 -0.012 0.000 0.770 81 P CB 0.255 31.948 31.700 -0.012 0.000 0.837 82 V N -0.373 119.533 119.914 -0.014 0.000 3.012 82 V HA 0.336 4.455 4.120 -0.002 0.000 0.307 82 V C -1.434 174.652 176.094 -0.014 0.000 1.166 82 V CA -1.082 61.210 62.300 -0.013 0.000 0.974 82 V CB 2.228 34.043 31.823 -0.013 0.000 1.040 82 V HN -0.151 nan 8.190 nan 0.000 0.428 83 N N 5.038 123.730 118.700 -0.013 0.000 2.497 83 N HA 0.549 5.288 4.740 -0.002 0.000 0.271 83 N C -0.848 174.655 175.510 -0.011 0.000 1.142 83 N CA 0.005 53.047 53.050 -0.013 0.000 0.965 83 N CB 0.869 39.348 38.487 -0.013 0.000 1.077 83 N HN 0.567 nan 8.380 nan 0.000 0.462 84 I N 3.297 123.861 120.570 -0.011 0.000 2.439 84 I HA 0.268 4.437 4.170 -0.002 0.000 0.285 84 I C -0.649 175.464 176.117 -0.007 0.000 1.021 84 I CA -0.721 60.572 61.300 -0.011 0.000 1.091 84 I CB 1.333 39.325 38.000 -0.014 0.000 1.242 84 I HN 0.341 nan 8.210 nan 0.000 0.439 85 I N 5.775 126.340 120.570 -0.008 0.000 2.308 85 I HA 0.286 4.455 4.170 -0.002 0.000 0.293 85 I C 0.983 177.096 176.117 -0.007 0.000 1.078 85 I CA 0.218 61.514 61.300 -0.006 0.000 1.292 85 I CB 0.424 38.419 38.000 -0.009 0.000 1.423 85 I HN 0.584 nan 8.210 nan 0.000 0.493 86 G N 5.805 114.603 108.800 -0.003 0.000 2.535 86 G HA2 0.357 4.316 3.960 -0.002 0.000 0.303 86 G HA3 0.357 4.316 3.960 -0.002 0.000 0.303 86 G C 0.929 175.828 174.900 -0.001 0.000 1.237 86 G CA -0.545 44.553 45.100 -0.003 0.000 0.986 86 G HN 0.569 nan 8.290 nan 0.000 0.494 87 R N 0.110 120.610 120.500 -0.001 0.000 2.127 87 R HA -0.150 4.189 4.340 -0.002 0.000 0.238 87 R C 2.436 178.739 176.300 0.004 0.000 1.134 87 R CA 1.489 57.589 56.100 0.000 0.000 0.975 87 R CB -0.176 30.125 30.300 0.001 0.000 0.865 87 R HN 0.721 nan 8.270 nan 0.000 0.447 88 N N 1.287 119.992 118.700 0.009 0.000 2.205 88 N HA -0.203 4.536 4.740 -0.002 0.000 0.186 88 N C 1.497 177.015 175.510 0.013 0.000 1.015 88 N CA 1.542 54.600 53.050 0.013 0.000 0.862 88 N CB -0.269 38.230 38.487 0.019 0.000 0.986 88 N HN 0.315 nan 8.380 nan 0.000 0.429 89 L N -0.361 120.868 121.223 0.010 0.000 2.470 89 L HA 0.220 4.558 4.340 -0.002 0.000 0.219 89 L C 2.440 179.310 176.870 0.000 0.000 1.071 89 L CA -0.006 54.839 54.840 0.009 0.000 0.850 89 L CB -0.167 41.898 42.059 0.010 0.000 1.040 89 L HN -0.014 nan 8.230 nan 0.000 0.475 90 L N 0.354 121.573 121.223 -0.007 0.000 2.083 90 L HA -0.189 4.150 4.340 -0.002 0.000 0.209 90 L C 2.863 179.723 176.870 -0.018 0.000 1.083 90 L CA 1.993 56.822 54.840 -0.019 0.000 0.752 90 L CB -0.964 41.084 42.059 -0.018 0.000 0.899 90 L HN 0.453 nan 8.230 nan 0.000 0.433 91 T N -3.238 111.312 114.554 -0.006 0.000 2.788 91 T HA -0.251 4.098 4.350 -0.002 0.000 0.268 91 T C 1.753 176.455 174.700 0.004 0.000 1.044 91 T CA 1.152 63.251 62.100 -0.002 0.000 1.139 91 T CB -0.341 68.529 68.868 0.003 0.000 0.867 91 T HN 0.392 nan 8.240 nan 0.000 0.454 92 Q N 1.005 120.810 119.800 0.009 0.000 2.167 92 Q HA 0.069 4.408 4.340 -0.002 0.000 0.202 92 Q C 2.339 178.357 176.000 0.031 0.000 0.970 92 Q CA 1.431 57.247 55.803 0.021 0.000 0.855 92 Q CB -0.470 28.282 28.738 0.025 0.000 0.911 92 Q HN 0.869 nan 8.270 nan 0.000 0.438 93 I N -4.019 116.557 120.570 0.010 0.000 3.812 93 I HA 0.372 4.541 4.170 -0.002 0.000 0.320 93 I C 0.766 176.854 176.117 -0.048 0.000 1.276 93 I CA 0.423 61.720 61.300 -0.006 0.000 1.164 93 I CB 0.017 37.961 38.000 -0.093 0.000 1.009 93 I HN 0.127 nan 8.210 nan 0.000 0.431 94 G N 1.406 110.194 108.800 -0.019 0.000 2.160 94 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.244 94 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.244 94 G C 0.167 175.044 174.900 -0.039 0.000 1.022 94 G CA 0.072 45.163 45.100 -0.015 0.000 0.741 94 G HN 0.593 nan 8.290 nan 0.000 0.508 95 C N 1.983 121.253 119.300 -0.050 0.000 2.514 95 C HA 0.820 5.279 4.460 -0.002 0.000 0.392 95 C C 1.165 176.139 174.990 -0.026 0.000 1.294 95 C CA 0.705 59.693 59.018 -0.050 0.000 1.957 95 C CB -0.328 27.378 27.740 -0.057 0.000 2.541 95 C HN 1.032 nan 8.230 nan 0.000 0.569 96 T N 4.548 119.090 114.554 -0.020 0.000 2.916 96 T HA 0.619 4.967 4.350 -0.002 0.000 0.292 96 T C -0.759 173.944 174.700 0.006 0.000 1.055 96 T CA -0.804 61.291 62.100 -0.007 0.000 1.009 96 T CB 1.025 69.887 68.868 -0.011 0.000 1.118 96 T HN 0.602 nan 8.240 nan 0.000 0.497 97 L N 1.829 123.068 121.223 0.027 0.000 2.334 97 L HA 0.575 4.913 4.340 -0.002 0.000 0.277 97 L C -0.470 176.446 176.870 0.077 0.000 1.075 97 L CA -0.783 54.099 54.840 0.070 0.000 0.804 97 L CB 1.036 43.166 42.059 0.118 0.000 1.174 97 L HN 0.756 nan 8.230 nan 0.000 0.438 98 N N 2.923 121.692 118.700 0.115 0.000 2.397 98 N HA 0.687 5.426 4.740 -0.002 0.000 0.291 98 N C -1.239 174.386 175.510 0.191 0.000 1.065 98 N CA -0.509 52.574 53.050 0.054 0.000 0.884 98 N CB 1.912 40.403 38.487 0.007 0.000 1.551 98 N HN 0.378 nan 8.380 nan 0.000 0.487 99 F N 0.000 119.928 119.950 -0.036 0.000 2.286 99 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 99 F CA 0.000 57.976 58.000 -0.039 0.000 1.383 99 F CB 0.000 38.971 39.000 -0.049 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574