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 3ekv_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK 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 0.000 177.307 177.300 0.011 0.000 1.155 1 P CA 0.000 63.116 63.100 0.026 0.000 0.800 1 P CB 0.000 31.720 31.700 0.033 0.000 0.726 2 Q N 0.620 120.431 119.800 0.017 0.000 2.316 2 Q HA 0.674 5.013 4.340 -0.002 0.000 0.264 2 Q C -1.083 174.928 176.000 0.019 0.000 0.987 2 Q CA -0.708 55.103 55.803 0.014 0.000 0.852 2 Q CB 1.183 29.932 28.738 0.019 0.000 1.287 2 Q HN 0.384 nan 8.270 nan 0.000 0.448 3 I N 4.131 124.707 120.570 0.010 0.000 2.382 3 I HA 0.255 4.423 4.170 -0.002 0.000 0.286 3 I C 0.499 176.619 176.117 0.005 0.000 1.002 3 I CA -0.734 60.575 61.300 0.015 0.000 1.135 3 I CB 1.651 39.654 38.000 0.005 0.000 1.288 3 I HN 0.712 nan 8.210 nan 0.000 0.448 4 T N 3.511 118.080 114.554 0.024 0.000 2.754 4 T HA 0.446 4.795 4.350 -0.002 0.000 0.286 4 T C 0.522 175.194 174.700 -0.046 0.000 0.997 4 T CA -0.510 61.574 62.100 -0.028 0.000 0.982 4 T CB 1.385 70.267 68.868 0.022 0.000 1.027 4 T HN 0.495 nan 8.240 nan 0.000 0.529 5 L N -0.662 120.458 121.223 -0.173 0.000 3.014 5 L HA 0.327 4.665 4.340 -0.002 0.000 0.263 5 L C 1.251 178.068 176.870 -0.089 0.000 1.207 5 L CA -0.530 54.234 54.840 -0.126 0.000 1.017 5 L CB -0.157 41.803 42.059 -0.165 0.000 1.360 5 L HN 0.769 nan 8.230 nan 0.000 0.560 6 W N 1.827 123.121 121.300 -0.010 0.000 2.350 6 W HA -0.153 4.506 4.660 -0.002 0.000 0.289 6 W C 1.548 178.061 176.519 -0.011 0.000 1.215 6 W CA 0.886 58.225 57.345 -0.011 0.000 1.236 6 W CB 0.115 29.570 29.460 -0.007 0.000 1.130 6 W HN 0.106 nan 8.180 nan 0.000 0.541 7 K N 0.527 121.063 120.400 0.226 0.000 2.378 7 K HA 0.533 4.852 4.320 -0.002 0.000 0.244 7 K C -0.328 176.313 176.600 0.068 0.000 1.039 7 K CA -1.017 55.345 56.287 0.124 0.000 0.863 7 K CB 0.379 32.942 32.500 0.105 0.000 1.326 7 K HN -0.085 nan 8.250 nan 0.000 0.460 8 R N 1.872 122.398 120.500 0.043 0.000 2.538 8 R HA 0.100 4.439 4.340 -0.002 0.000 0.282 8 R C -1.871 174.442 176.300 0.021 0.000 1.009 8 R CA -1.157 54.956 56.100 0.022 0.000 1.063 8 R CB 0.353 30.662 30.300 0.015 0.000 0.945 8 R HN 0.481 nan 8.270 nan 0.000 0.414 9 P HA 0.050 nan 4.420 nan 0.000 0.230 9 P C -0.654 176.648 177.300 0.004 0.000 1.791 9 P CA 0.204 63.308 63.100 0.007 0.000 1.020 9 P CB 0.051 31.748 31.700 -0.005 0.000 1.977 10 L N 2.395 123.624 121.223 0.009 0.000 2.305 10 L HA 0.393 4.732 4.340 -0.002 0.000 0.281 10 L C 0.880 177.755 176.870 0.008 0.000 1.085 10 L CA -0.667 54.177 54.840 0.007 0.000 0.813 10 L CB 1.354 43.418 42.059 0.009 0.000 1.157 10 L HN 0.092 nan 8.230 nan 0.000 0.436 11 V N -0.529 119.388 119.914 0.006 0.000 3.102 11 V HA 0.571 4.689 4.120 -0.002 0.000 0.312 11 V C -0.008 176.091 176.094 0.009 0.000 1.135 11 V CA -0.702 61.604 62.300 0.009 0.000 1.022 11 V CB 1.872 33.700 31.823 0.007 0.000 1.056 11 V HN 0.618 nan 8.190 nan 0.000 0.436 12 T N 4.484 119.046 114.554 0.013 0.000 2.851 12 T HA 0.612 4.961 4.350 -0.002 0.000 0.298 12 T C 0.027 174.736 174.700 0.014 0.000 0.977 12 T CA 0.365 62.472 62.100 0.012 0.000 1.126 12 T CB 0.098 68.974 68.868 0.014 0.000 0.916 12 T HN 0.946 nan 8.240 nan 0.000 0.529 13 I N 0.367 120.942 120.570 0.009 0.000 2.957 13 I HA 0.826 4.995 4.170 -0.002 0.000 0.310 13 I C -0.508 175.611 176.117 0.003 0.000 1.063 13 I CA -1.520 59.785 61.300 0.009 0.000 1.033 13 I CB 2.306 40.309 38.000 0.005 0.000 1.230 13 I HN 0.384 nan 8.210 nan 0.000 0.447 14 R N 4.091 124.593 120.500 0.004 0.000 2.532 14 R HA 0.725 5.064 4.340 -0.002 0.000 0.297 14 R C -1.844 174.451 176.300 -0.008 0.000 0.984 14 R CA -0.712 55.386 56.100 -0.003 0.000 0.884 14 R CB 2.059 32.359 30.300 -0.000 0.000 1.182 14 R HN 0.905 nan 8.270 nan 0.000 0.442 15 I N 3.333 123.892 120.570 -0.019 0.000 2.497 15 I HA 0.381 4.550 4.170 -0.002 0.000 0.284 15 I C 0.236 176.331 176.117 -0.037 0.000 1.060 15 I CA 0.072 61.354 61.300 -0.029 0.000 1.071 15 I CB 1.694 39.670 38.000 -0.040 0.000 1.216 15 I HN 0.891 nan 8.210 nan 0.000 0.442 16 G N 4.796 113.577 108.800 -0.033 0.000 2.323 16 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.292 16 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.292 16 G C 0.961 175.847 174.900 -0.024 0.000 1.040 16 G CA 0.411 45.492 45.100 -0.031 0.000 0.942 16 G HN 2.001 nan 8.290 nan 0.000 0.506 17 G N -1.308 107.482 108.800 -0.017 0.000 2.449 17 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.304 17 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.304 17 G C 0.350 175.240 174.900 -0.016 0.000 0.962 17 G CA 1.142 46.234 45.100 -0.014 0.000 0.943 17 G HN 1.038 nan 8.290 nan 0.000 0.514 18 Q N -0.955 118.833 119.800 -0.021 0.000 2.278 18 Q HA 0.552 4.891 4.340 -0.002 0.000 0.257 18 Q C 0.290 176.280 176.000 -0.016 0.000 0.928 18 Q CA -0.503 55.287 55.803 -0.021 0.000 0.932 18 Q CB 1.568 30.289 28.738 -0.029 0.000 1.221 18 Q HN 0.347 nan 8.270 nan 0.000 0.434 19 L N 3.656 124.872 121.223 -0.012 0.000 2.275 19 L HA 0.449 4.788 4.340 -0.002 0.000 0.288 19 L C -0.124 176.740 176.870 -0.009 0.000 1.046 19 L CA -0.264 54.572 54.840 -0.008 0.000 0.805 19 L CB 0.776 42.833 42.059 -0.004 0.000 1.193 19 L HN 0.431 nan 8.230 nan 0.000 0.426 20 K N 2.882 123.278 120.400 -0.008 0.000 2.395 20 K HA 0.515 4.833 4.320 -0.002 0.000 0.247 20 K C -1.091 175.507 176.600 -0.004 0.000 0.973 20 K CA -1.076 55.206 56.287 -0.008 0.000 0.828 20 K CB 2.322 34.814 32.500 -0.013 0.000 1.272 20 K HN 0.334 nan 8.250 nan 0.000 0.439 21 E N 0.889 121.087 120.200 -0.003 0.000 2.197 21 E HA 0.491 4.839 4.350 -0.002 0.000 0.281 21 E C -0.932 175.667 176.600 -0.002 0.000 0.995 21 E CA -0.485 55.915 56.400 -0.001 0.000 0.808 21 E CB 1.870 31.570 29.700 0.001 0.000 1.093 21 E HN 0.663 nan 8.360 nan 0.000 0.394 22 A N 2.747 125.566 122.820 -0.001 0.000 2.475 22 A HA 0.469 4.788 4.320 -0.002 0.000 0.301 22 A C -1.137 176.445 177.584 -0.003 0.000 1.059 22 A CA -0.747 51.288 52.037 -0.003 0.000 0.710 22 A CB 1.023 20.020 19.000 -0.004 0.000 1.288 22 A HN 0.397 nan 8.150 nan 0.000 0.408 23 L N 1.582 122.802 121.223 -0.005 0.000 2.410 23 L HA 0.269 4.608 4.340 -0.002 0.000 0.273 23 L C -0.065 176.799 176.870 -0.009 0.000 1.144 23 L CA 0.122 54.958 54.840 -0.007 0.000 0.863 23 L CB 0.293 42.346 42.059 -0.009 0.000 1.140 23 L HN 0.569 nan 8.230 nan 0.000 0.463 24 L N 4.556 125.773 121.223 -0.011 0.000 2.407 24 L HA 0.182 4.521 4.340 -0.002 0.000 0.282 24 L C -0.152 176.708 176.870 -0.016 0.000 1.110 24 L CA -0.065 54.766 54.840 -0.016 0.000 0.863 24 L CB 0.167 42.214 42.059 -0.020 0.000 1.207 24 L HN 0.515 nan 8.230 nan 0.000 0.454 25 D N 1.885 122.276 120.400 -0.015 0.000 2.446 25 D HA 0.091 4.730 4.640 -0.002 0.000 0.251 25 D C 1.306 177.597 176.300 -0.015 0.000 1.137 25 D CA -0.372 53.618 54.000 -0.016 0.000 0.890 25 D CB 1.358 42.148 40.800 -0.016 0.000 1.071 25 D HN 0.561 nan 8.370 nan 0.000 0.528 26 T N -0.296 114.249 114.554 -0.015 0.000 2.977 26 T HA -0.055 4.294 4.350 -0.002 0.000 0.271 26 T C 1.771 176.465 174.700 -0.011 0.000 1.105 26 T CA 0.886 62.980 62.100 -0.010 0.000 1.116 26 T CB -0.046 68.819 68.868 -0.007 0.000 0.878 26 T HN 0.298 nan 8.240 nan 0.000 0.509 27 G N 0.726 109.515 108.800 -0.017 0.000 2.813 27 G HA2 0.451 4.410 3.960 -0.002 0.000 0.209 27 G HA3 0.451 4.410 3.960 -0.002 0.000 0.209 27 G C 0.484 175.372 174.900 -0.021 0.000 1.150 27 G CA 0.077 45.165 45.100 -0.021 0.000 0.785 27 G HN 0.848 nan 8.290 nan 0.000 0.535 28 A N 0.498 123.307 122.820 -0.017 0.000 2.258 28 A HA 0.527 4.846 4.320 -0.002 0.000 0.316 28 A C 0.684 178.264 177.584 -0.007 0.000 1.279 28 A CA -0.478 51.550 52.037 -0.015 0.000 0.876 28 A CB 0.842 19.833 19.000 -0.014 0.000 1.170 28 A HN 0.029 nan 8.150 nan 0.000 0.520 29 D N 0.955 121.353 120.400 -0.004 0.000 2.123 29 D HA -0.067 4.572 4.640 -0.002 0.000 0.196 29 D C -0.082 176.224 176.300 0.010 0.000 0.992 29 D CA 1.716 55.719 54.000 0.004 0.000 0.833 29 D CB 0.276 41.081 40.800 0.009 0.000 0.954 29 D HN 0.598 nan 8.370 nan 0.000 0.455 30 D N -0.810 119.597 120.400 0.011 0.000 2.671 30 D HA 0.181 4.820 4.640 -0.002 0.000 0.232 30 D C -0.559 175.751 176.300 0.017 0.000 1.114 30 D CA -0.325 53.687 54.000 0.019 0.000 0.858 30 D CB 2.010 42.827 40.800 0.029 0.000 1.544 30 D HN -0.245 nan 8.370 nan 0.000 0.471 31 T N 0.835 115.401 114.554 0.021 0.000 2.888 31 T HA 0.282 4.631 4.350 -0.002 0.000 0.301 31 T C 0.145 174.859 174.700 0.024 0.000 1.001 31 T CA -0.100 62.011 62.100 0.018 0.000 1.147 31 T CB 0.448 69.329 68.868 0.021 0.000 0.931 31 T HN 0.035 nan 8.240 nan 0.000 0.541 32 V N 5.526 125.449 119.914 0.014 0.000 2.525 32 V HA 0.478 4.597 4.120 -0.002 0.000 0.299 32 V C -0.225 175.873 176.094 0.006 0.000 1.034 32 V CA -0.867 61.442 62.300 0.016 0.000 0.863 32 V CB 1.565 33.393 31.823 0.009 0.000 0.999 32 V HN 0.709 nan 8.190 nan 0.000 0.423 33 L N 3.454 124.681 121.223 0.006 0.000 2.334 33 L HA 0.584 4.923 4.340 -0.002 0.000 0.273 33 L C 0.641 177.503 176.870 -0.013 0.000 1.013 33 L CA -0.775 54.061 54.840 -0.008 0.000 0.816 33 L CB 2.040 44.088 42.059 -0.018 0.000 1.278 33 L HN 0.858 nan 8.230 nan 0.000 0.431 34 E N 0.798 120.988 120.200 -0.017 0.000 2.459 34 E HA -0.090 4.259 4.350 -0.002 0.000 0.264 34 E C -0.374 176.209 176.600 -0.030 0.000 1.055 34 E CA -0.561 55.827 56.400 -0.021 0.000 0.957 34 E CB 0.579 30.267 29.700 -0.020 0.000 0.952 34 E HN 0.422 nan 8.360 nan 0.000 0.448 35 E N 2.548 122.730 120.200 -0.030 0.000 2.652 35 E HA -0.030 4.318 4.350 -0.002 0.000 0.255 35 E C -0.561 176.010 176.600 -0.048 0.000 0.952 35 E CA 0.843 57.218 56.400 -0.041 0.000 0.947 35 E CB 0.081 29.758 29.700 -0.037 0.000 0.912 35 E HN 0.529 nan 8.360 nan 0.000 0.489 36 M N 2.514 122.074 119.600 -0.066 0.000 2.414 36 M HA 0.401 4.880 4.480 -0.002 0.000 0.287 36 M C -0.988 175.252 176.300 -0.100 0.000 1.181 36 M CA -0.997 54.256 55.300 -0.077 0.000 0.933 36 M CB 1.598 34.147 32.600 -0.085 0.000 1.732 36 M HN 0.143 nan 8.290 nan 0.000 0.486 37 N N 2.820 121.470 118.700 -0.083 0.000 2.968 37 N HA 0.425 5.164 4.740 -0.002 0.000 0.271 37 N C -1.516 173.933 175.510 -0.102 0.000 1.174 37 N CA -0.136 52.869 53.050 -0.075 0.000 1.096 37 N CB -0.001 38.464 38.487 -0.037 0.000 1.403 37 N HN 0.734 nan 8.380 nan 0.000 0.522 38 L N 2.709 123.805 121.223 -0.213 0.000 2.397 38 L HA 0.389 4.728 4.340 -0.002 0.000 0.271 38 L C -1.418 175.370 176.870 -0.136 0.000 1.148 38 L CA -1.545 53.114 54.840 -0.300 0.000 0.825 38 L CB 0.488 42.111 42.059 -0.727 0.000 1.117 38 L HN 0.367 nan 8.230 nan 0.000 0.456 39 P HA 0.416 nan 4.420 nan 0.000 0.274 39 P C -0.112 177.301 177.300 0.188 0.000 1.246 39 P CA 0.039 63.185 63.100 0.078 0.000 0.795 39 P CB 1.280 33.006 31.700 0.044 0.000 1.006 40 G N -1.669 107.290 108.800 0.264 0.000 2.462 40 G HA2 0.349 4.308 3.960 -0.002 0.000 0.685 40 G HA3 0.349 4.308 3.960 -0.002 0.000 0.685 40 G C -0.615 174.499 174.900 0.356 0.000 1.295 40 G CA -0.298 44.974 45.100 0.286 0.000 0.941 40 G HN 0.635 nan 8.290 nan 0.000 0.554 41 K N -0.265 120.261 120.400 0.210 0.000 2.295 41 K HA 0.695 5.014 4.320 -0.002 0.000 0.270 41 K C 0.369 176.995 176.600 0.044 0.000 1.011 41 K CA 0.800 57.125 56.287 0.063 0.000 0.953 41 K CB 0.536 33.026 32.500 -0.016 0.000 0.956 41 K HN 1.950 nan 8.250 nan 0.000 0.477 42 W N -2.258 118.895 121.300 -0.244 0.000 3.075 42 W HA 0.734 5.393 4.660 -0.001 0.000 0.334 42 W C -0.585 175.788 176.519 -0.244 0.000 1.243 42 W CA -0.670 56.408 57.345 -0.445 0.000 1.170 42 W CB 0.468 29.340 29.460 -0.980 0.000 1.452 42 W HN 0.865 nan 8.180 nan 0.000 0.572 43 K N 1.634 122.040 120.400 0.010 0.000 2.371 43 K HA 0.739 5.058 4.320 -0.002 0.000 0.251 43 K C -3.067 173.681 176.600 0.248 0.000 0.934 43 K CA -1.620 54.645 56.287 -0.036 0.000 0.798 43 K CB 1.141 33.611 32.500 -0.050 0.000 1.204 43 K HN 0.304 nan 8.250 nan 0.000 0.427 44 P HA 0.374 nan 4.420 nan 0.000 0.271 44 P C -0.910 176.471 177.300 0.136 0.000 1.218 44 P CA -0.260 63.003 63.100 0.271 0.000 0.780 44 P CB 0.769 32.598 31.700 0.215 0.000 0.901 45 K N 1.621 122.092 120.400 0.120 0.000 2.551 45 K HA 0.537 4.856 4.320 -0.002 0.000 0.269 45 K C -1.349 175.311 176.600 0.101 0.000 0.949 45 K CA -0.703 55.639 56.287 0.093 0.000 0.849 45 K CB 1.414 33.968 32.500 0.090 0.000 1.411 45 K HN 0.297 nan 8.250 nan 0.000 0.432 46 M N 4.682 124.351 119.600 0.116 0.000 2.364 46 M HA 0.479 4.958 4.480 -0.002 0.000 0.334 46 M C -0.383 176.099 176.300 0.303 0.000 1.107 46 M CA -0.780 54.635 55.300 0.193 0.000 0.988 46 M CB 1.101 33.774 32.600 0.121 0.000 1.673 46 M HN 0.618 nan 8.290 nan 0.000 0.441 47 I N -0.614 120.143 120.570 0.310 0.000 2.730 47 I HA 1.000 5.169 4.170 -0.002 0.000 0.298 47 I C -0.300 175.711 176.117 -0.176 0.000 1.089 47 I CA -0.780 60.610 61.300 0.149 0.000 1.041 47 I CB 2.450 40.476 38.000 0.044 0.000 1.235 47 I HN 0.646 nan 8.210 nan 0.000 0.423 48 G N 2.132 110.524 108.800 -0.679 0.000 2.524 48 G HA2 0.810 4.768 3.960 -0.002 0.000 0.310 48 G HA3 0.810 4.768 3.960 -0.002 0.000 0.310 48 G C -0.765 173.757 174.900 -0.631 0.000 1.279 48 G CA -0.464 43.798 45.100 -1.397 0.000 0.974 48 G HN 1.133 nan 8.290 nan 0.000 0.484 49 G N -0.314 108.209 108.800 -0.462 0.000 2.827 49 G HA2 0.450 4.409 3.960 -0.002 0.000 0.202 49 G HA3 0.450 4.409 3.960 -0.002 0.000 0.202 49 G C -0.793 174.005 174.900 -0.170 0.000 1.185 49 G CA -0.887 44.065 45.100 -0.246 0.000 0.920 49 G HN 0.714 nan 8.290 nan 0.000 0.550 50 I N 1.959 122.466 120.570 -0.104 0.000 2.668 50 I HA 0.290 4.459 4.170 -0.002 0.000 0.285 50 I C 1.540 177.623 176.117 -0.056 0.000 1.168 50 I CA 2.146 63.407 61.300 -0.066 0.000 1.424 50 I CB 0.696 38.668 38.000 -0.046 0.000 1.377 50 I HN 1.203 nan 8.210 nan 0.000 0.560 51 G N 3.564 112.343 108.800 -0.035 0.000 2.217 51 G HA2 -0.050 3.909 3.960 -0.002 0.000 0.246 51 G HA3 -0.050 3.909 3.960 -0.002 0.000 0.246 51 G C 0.532 175.435 174.900 0.005 0.000 0.990 51 G CA -0.207 44.885 45.100 -0.013 0.000 0.627 51 G HN 1.530 nan 8.290 nan 0.000 0.522 52 G N -1.302 107.484 108.800 -0.023 0.000 2.297 52 G HA2 0.387 4.346 3.960 -0.002 0.000 0.209 52 G HA3 0.387 4.346 3.960 -0.002 0.000 0.209 52 G C -0.570 174.296 174.900 -0.057 0.000 1.267 52 G CA -0.128 45.005 45.100 0.055 0.000 1.127 52 G HN 1.076 nan 8.290 nan 0.000 0.498 53 F N 0.917 120.870 119.950 0.004 0.000 2.470 53 F HA 0.808 5.334 4.527 -0.002 0.000 0.329 53 F C 1.012 176.815 175.800 0.005 0.000 1.072 53 F CA -0.357 57.646 58.000 0.006 0.000 0.989 53 F CB 1.783 40.788 39.000 0.008 0.000 1.193 53 F HN 0.634 nan 8.300 nan 0.000 0.481 54 I N -0.696 119.974 120.570 0.168 0.000 2.740 54 I HA 0.572 4.741 4.170 -0.002 0.000 0.303 54 I C -0.997 175.193 176.117 0.122 0.000 1.044 54 I CA -1.134 60.233 61.300 0.110 0.000 1.064 54 I CB 2.068 40.097 38.000 0.048 0.000 1.249 54 I HN 0.453 nan 8.210 nan 0.000 0.433 55 K N 4.076 124.525 120.400 0.081 0.000 2.234 55 K HA 0.631 4.950 4.320 -0.002 0.000 0.282 55 K C -0.786 175.839 176.600 0.042 0.000 1.039 55 K CA -0.580 55.748 56.287 0.069 0.000 0.928 55 K CB 1.316 33.847 32.500 0.052 0.000 1.039 55 K HN 0.676 nan 8.250 nan 0.000 0.470 56 V N 0.782 120.724 119.914 0.047 0.000 3.102 56 V HA 0.625 4.743 4.120 -0.002 0.000 0.312 56 V C -0.962 175.138 176.094 0.009 0.000 1.135 56 V CA -1.257 61.055 62.300 0.021 0.000 1.022 56 V CB 1.830 33.678 31.823 0.042 0.000 1.056 56 V HN 0.760 nan 8.190 nan 0.000 0.436 57 R N 1.585 122.054 120.500 -0.052 0.000 2.295 57 R HA 0.461 4.800 4.340 -0.002 0.000 0.324 57 R C -0.631 175.667 176.300 -0.004 0.000 0.968 57 R CA -0.425 55.607 56.100 -0.114 0.000 0.837 57 R CB 1.781 31.721 30.300 -0.599 0.000 1.133 57 R HN 0.889 nan 8.270 nan 0.000 0.450 58 Q N 3.535 123.365 119.800 0.050 0.000 2.322 58 Q HA 0.175 4.514 4.340 -0.002 0.000 0.256 58 Q C -1.377 174.606 176.000 -0.028 0.000 0.960 58 Q CA -0.300 55.541 55.803 0.063 0.000 0.934 58 Q CB 0.633 29.416 28.738 0.075 0.000 1.200 58 Q HN 0.497 nan 8.270 nan 0.000 0.435 59 Y N 2.357 122.733 120.300 0.128 0.000 2.360 59 Y HA 0.325 4.875 4.550 -0.001 0.000 0.337 59 Y C -0.135 175.814 175.900 0.080 0.000 1.039 59 Y CA -0.717 57.457 58.100 0.123 0.000 1.109 59 Y CB 1.527 40.042 38.460 0.091 0.000 1.201 59 Y HN 0.582 nan 8.280 nan 0.000 0.458 60 D N 2.330 122.852 120.400 0.202 0.000 2.272 60 D HA 0.165 4.804 4.640 -0.002 0.000 0.247 60 D C -0.356 176.014 176.300 0.117 0.000 0.990 60 D CA -0.326 53.751 54.000 0.128 0.000 0.931 60 D CB 1.381 42.230 40.800 0.082 0.000 1.195 60 D HN 0.471 nan 8.370 nan 0.000 0.477 61 Q N 0.261 120.110 119.800 0.082 0.000 2.451 61 Q HA -0.162 4.177 4.340 -0.002 0.000 0.305 61 Q C -0.650 175.387 176.000 0.063 0.000 1.345 61 Q CA 0.645 56.486 55.803 0.063 0.000 0.854 61 Q CB -1.059 27.711 28.738 0.054 0.000 1.162 61 Q HN 0.421 nan 8.270 nan 0.000 0.440 62 I N 1.759 122.368 120.570 0.064 0.000 2.315 62 I HA 0.280 4.449 4.170 -0.002 0.000 0.291 62 I C -1.801 174.331 176.117 0.025 0.000 1.006 62 I CA -2.309 59.016 61.300 0.042 0.000 1.265 62 I CB 0.972 38.992 38.000 0.034 0.000 1.387 62 I HN -0.105 nan 8.210 nan 0.000 0.475 63 P HA 0.413 nan 4.420 nan 0.000 0.275 63 P C -0.578 176.726 177.300 0.006 0.000 1.227 63 P CA -0.218 62.890 63.100 0.013 0.000 0.781 63 P CB 1.520 33.226 31.700 0.011 0.000 0.906 64 I N 0.517 121.095 120.570 0.012 0.000 2.644 64 I HA 0.299 4.468 4.170 -0.002 0.000 0.291 64 I C -0.990 175.139 176.117 0.021 0.000 1.180 64 I CA -0.823 60.483 61.300 0.011 0.000 1.040 64 I CB 2.194 40.199 38.000 0.010 0.000 1.255 64 I HN 0.217 nan 8.210 nan 0.000 0.422 65 E N 7.352 127.564 120.200 0.020 0.000 2.175 65 E HA 0.547 4.896 4.350 -0.002 0.000 0.278 65 E C -1.399 175.225 176.600 0.041 0.000 0.969 65 E CA -0.702 55.719 56.400 0.035 0.000 0.796 65 E CB 1.548 31.262 29.700 0.025 0.000 1.104 65 E HN 0.517 nan 8.360 nan 0.000 0.395 66 I N 4.292 124.901 120.570 0.066 0.000 2.420 66 I HA 0.164 4.333 4.170 -0.002 0.000 0.282 66 I C -0.198 175.977 176.117 0.096 0.000 1.019 66 I CA -0.641 60.691 61.300 0.054 0.000 1.130 66 I CB 1.453 39.468 38.000 0.026 0.000 1.262 66 I HN 0.735 nan 8.210 nan 0.000 0.454 67 C N 5.734 125.081 119.300 0.079 0.000 4.235 67 C HA -0.181 4.278 4.460 -0.002 0.000 0.301 67 C C 1.637 176.749 174.990 0.203 0.000 1.409 67 C CA 0.834 59.917 59.018 0.109 0.000 2.024 67 C CB -2.211 25.574 27.740 0.075 0.000 1.286 67 C HN 1.326 nan 8.230 nan 0.000 0.746 68 G N -0.438 108.437 108.800 0.125 0.000 2.199 68 G HA2 -0.238 3.720 3.960 -0.002 0.000 0.254 68 G HA3 -0.238 3.720 3.960 -0.002 0.000 0.254 68 G C -0.279 174.612 174.900 -0.016 0.000 0.982 68 G CA 0.738 45.866 45.100 0.046 0.000 0.632 68 G HN 1.016 nan 8.290 nan 0.000 0.529 69 H N 1.114 120.186 119.070 0.003 0.000 2.467 69 H HA 0.662 5.217 4.556 -0.002 0.000 0.326 69 H C 0.634 175.964 175.328 0.003 0.000 1.094 69 H CA 0.533 56.583 56.048 0.003 0.000 1.253 69 H CB 1.182 30.946 29.762 0.004 0.000 1.439 69 H HN 0.615 nan 8.280 nan 0.000 0.479 70 K N 1.594 122.048 120.400 0.089 0.000 2.298 70 K HA 0.746 5.065 4.320 -0.002 0.000 0.280 70 K C -0.136 176.501 176.600 0.062 0.000 1.032 70 K CA -0.032 56.288 56.287 0.055 0.000 0.958 70 K CB 0.562 33.078 32.500 0.026 0.000 0.978 70 K HN 0.816 nan 8.250 nan 0.000 0.472 71 A N 1.164 124.011 122.820 0.045 0.000 2.532 71 A HA 0.929 5.248 4.320 -0.002 0.000 0.290 71 A C -1.056 176.546 177.584 0.029 0.000 1.143 71 A CA -0.635 51.424 52.037 0.037 0.000 0.728 71 A CB 1.332 20.353 19.000 0.034 0.000 1.317 71 A HN 1.415 nan 8.150 nan 0.000 0.414 72 I N -0.155 120.432 120.570 0.028 0.000 2.667 72 I HA 0.630 4.799 4.170 -0.002 0.000 0.288 72 I C -0.245 175.892 176.117 0.032 0.000 1.267 72 I CA 0.494 61.811 61.300 0.029 0.000 1.055 72 I CB 1.564 39.580 38.000 0.027 0.000 1.294 72 I HN 1.388 nan 8.210 nan 0.000 0.429 73 G N 3.867 112.690 108.800 0.038 0.000 2.364 73 G HA2 0.241 4.200 3.960 -0.002 0.000 0.286 73 G HA3 0.241 4.200 3.960 -0.002 0.000 0.286 73 G C -1.229 173.707 174.900 0.059 0.000 1.241 73 G CA -0.476 44.651 45.100 0.044 0.000 0.887 73 G HN 0.435 nan 8.290 nan 0.000 0.484 74 T N 0.419 115.010 114.554 0.061 0.000 2.870 74 T HA 0.494 4.843 4.350 -0.002 0.000 0.300 74 T C -0.238 174.512 174.700 0.083 0.000 0.989 74 T CA 0.170 62.319 62.100 0.081 0.000 1.139 74 T CB 1.191 70.101 68.868 0.070 0.000 0.920 74 T HN 0.615 nan 8.240 nan 0.000 0.537 75 V N 5.225 125.211 119.914 0.119 0.000 2.531 75 V HA 0.407 4.526 4.120 -0.002 0.000 0.301 75 V C -0.163 176.027 176.094 0.159 0.000 1.034 75 V CA -0.885 61.479 62.300 0.106 0.000 0.865 75 V CB 1.608 33.473 31.823 0.069 0.000 0.995 75 V HN 0.712 nan 8.190 nan 0.000 0.424 76 L N 4.986 126.275 121.223 0.109 0.000 2.334 76 L HA 0.722 5.061 4.340 -0.002 0.000 0.277 76 L C -0.621 176.305 176.870 0.094 0.000 1.075 76 L CA -0.751 54.156 54.840 0.112 0.000 0.804 76 L CB 1.695 43.797 42.059 0.072 0.000 1.174 76 L HN 0.330 nan 8.230 nan 0.000 0.438 77 V N 1.731 121.706 119.914 0.102 0.000 2.525 77 V HA 0.909 5.028 4.120 -0.002 0.000 0.299 77 V C 0.221 176.319 176.094 0.007 0.000 1.034 77 V CA -0.234 62.099 62.300 0.056 0.000 0.863 77 V CB 1.369 33.243 31.823 0.085 0.000 0.999 77 V HN 1.021 nan 8.190 nan 0.000 0.423 78 G N 5.119 113.915 108.800 -0.008 0.000 2.427 78 G HA2 0.473 4.432 3.960 -0.002 0.000 0.306 78 G HA3 0.473 4.432 3.960 -0.002 0.000 0.306 78 G C -3.117 171.774 174.900 -0.014 0.000 1.280 78 G CA -0.505 44.584 45.100 -0.019 0.000 0.837 78 G HN 0.366 nan 8.290 nan 0.000 0.482 79 P HA 0.181 nan 4.420 nan 0.000 0.225 79 P C 0.274 177.571 177.300 -0.005 0.000 1.768 79 P CA 0.289 63.384 63.100 -0.008 0.000 0.943 79 P CB -0.188 31.509 31.700 -0.004 0.000 1.936 80 T N 2.126 116.675 114.554 -0.007 0.000 2.907 80 T HA 0.230 4.579 4.350 -0.002 0.000 0.298 80 T C -1.221 173.473 174.700 -0.010 0.000 1.017 80 T CA -1.835 60.260 62.100 -0.009 0.000 1.118 80 T CB 0.615 69.477 68.868 -0.010 0.000 0.948 80 T HN 0.087 nan 8.240 nan 0.000 0.531 81 P HA 0.169 nan 4.420 nan 0.000 0.241 81 P C -0.018 177.276 177.300 -0.010 0.000 1.191 81 P CA 0.233 63.327 63.100 -0.010 0.000 0.771 81 P CB 0.247 31.942 31.700 -0.010 0.000 0.929 82 V N 0.125 120.032 119.914 -0.011 0.000 2.932 82 V HA 0.365 4.484 4.120 -0.002 0.000 0.307 82 V C -1.341 174.747 176.094 -0.010 0.000 1.147 82 V CA -1.074 61.220 62.300 -0.010 0.000 0.951 82 V CB 2.173 33.990 31.823 -0.010 0.000 1.031 82 V HN -0.168 nan 8.190 nan 0.000 0.426 83 N N 5.569 124.263 118.700 -0.009 0.000 2.497 83 N HA 0.429 5.168 4.740 -0.002 0.000 0.268 83 N C -0.737 174.768 175.510 -0.008 0.000 1.171 83 N CA 0.349 53.394 53.050 -0.009 0.000 0.948 83 N CB 1.117 39.599 38.487 -0.009 0.000 1.069 83 N HN 0.616 nan 8.380 nan 0.000 0.460 84 I N 3.391 123.957 120.570 -0.007 0.000 2.439 84 I HA 0.259 4.428 4.170 -0.002 0.000 0.285 84 I C -0.361 175.754 176.117 -0.004 0.000 1.021 84 I CA -0.712 60.583 61.300 -0.007 0.000 1.091 84 I CB 1.621 39.615 38.000 -0.010 0.000 1.242 84 I HN 0.160 nan 8.210 nan 0.000 0.439 85 I N 5.682 126.249 120.570 -0.005 0.000 2.301 85 I HA 0.344 4.513 4.170 -0.002 0.000 0.292 85 I C 0.924 177.038 176.117 -0.005 0.000 1.046 85 I CA 0.106 61.404 61.300 -0.003 0.000 1.282 85 I CB 0.530 38.526 38.000 -0.006 0.000 1.409 85 I HN 0.591 nan 8.210 nan 0.000 0.484 86 G N 5.876 114.676 108.800 -0.000 0.000 2.557 86 G HA2 0.389 4.348 3.960 -0.002 0.000 0.302 86 G HA3 0.389 4.348 3.960 -0.002 0.000 0.302 86 G C 0.869 175.769 174.900 0.000 0.000 1.311 86 G CA -0.530 44.569 45.100 -0.001 0.000 1.030 86 G HN 0.565 nan 8.290 nan 0.000 0.509 87 R N 0.102 120.603 120.500 0.001 0.000 2.120 87 R HA -0.119 4.219 4.340 -0.002 0.000 0.234 87 R C 2.416 178.719 176.300 0.005 0.000 1.123 87 R CA 1.301 57.402 56.100 0.001 0.000 0.975 87 R CB -0.178 30.123 30.300 0.002 0.000 0.866 87 R HN 0.705 nan 8.270 nan 0.000 0.446 88 N N 1.430 120.136 118.700 0.010 0.000 2.192 88 N HA -0.206 4.533 4.740 -0.002 0.000 0.188 88 N C 1.496 177.014 175.510 0.014 0.000 1.013 88 N CA 1.562 54.620 53.050 0.014 0.000 0.863 88 N CB -0.252 38.247 38.487 0.021 0.000 0.990 88 N HN 0.307 nan 8.380 nan 0.000 0.430 89 L N -0.345 120.885 121.223 0.011 0.000 2.425 89 L HA 0.210 4.549 4.340 -0.002 0.000 0.215 89 L C 2.456 179.326 176.870 -0.000 0.000 1.065 89 L CA 0.010 54.856 54.840 0.009 0.000 0.842 89 L CB -0.189 41.877 42.059 0.012 0.000 1.033 89 L HN -0.015 nan 8.230 nan 0.000 0.474 90 L N 0.324 121.543 121.223 -0.007 0.000 2.079 90 L HA -0.195 4.144 4.340 -0.002 0.000 0.210 90 L C 2.851 179.710 176.870 -0.019 0.000 1.081 90 L CA 1.997 56.825 54.840 -0.020 0.000 0.752 90 L CB -1.073 40.974 42.059 -0.019 0.000 0.896 90 L HN 0.442 nan 8.230 nan 0.000 0.433 91 T N -3.212 111.338 114.554 -0.007 0.000 2.833 91 T HA -0.246 4.103 4.350 -0.002 0.000 0.269 91 T C 1.751 176.452 174.700 0.001 0.000 1.054 91 T CA 1.178 63.276 62.100 -0.004 0.000 1.135 91 T CB -0.310 68.560 68.868 0.002 0.000 0.869 91 T HN 0.411 nan 8.240 nan 0.000 0.466 92 Q N 0.890 120.694 119.800 0.006 0.000 2.172 92 Q HA 0.129 4.467 4.340 -0.002 0.000 0.200 92 Q C 2.357 178.371 176.000 0.024 0.000 0.964 92 Q CA 1.302 57.115 55.803 0.017 0.000 0.855 92 Q CB -0.385 28.367 28.738 0.022 0.000 0.918 92 Q HN 0.860 nan 8.270 nan 0.000 0.444 93 I N -3.859 116.711 120.570 0.001 0.000 3.812 93 I HA 0.360 4.529 4.170 -0.002 0.000 0.320 93 I C 0.779 176.856 176.117 -0.065 0.000 1.276 93 I CA 0.496 61.781 61.300 -0.024 0.000 1.164 93 I CB 0.006 37.943 38.000 -0.106 0.000 1.009 93 I HN 0.139 nan 8.210 nan 0.000 0.431 94 G N 1.411 110.193 108.800 -0.030 0.000 2.160 94 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.244 94 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.244 94 G C 0.208 175.081 174.900 -0.045 0.000 1.022 94 G CA 0.073 45.158 45.100 -0.025 0.000 0.741 94 G HN 0.586 nan 8.290 nan 0.000 0.508 95 C N 2.145 121.412 119.300 -0.055 0.000 2.585 95 C HA 0.760 5.219 4.460 -0.002 0.000 0.406 95 C C 1.241 176.215 174.990 -0.028 0.000 1.312 95 C CA 0.710 59.696 59.018 -0.053 0.000 1.924 95 C CB -0.590 27.116 27.740 -0.057 0.000 2.578 95 C HN 0.975 nan 8.230 nan 0.000 0.580 96 T N 4.741 119.282 114.554 -0.022 0.000 2.924 96 T HA 0.626 4.975 4.350 -0.002 0.000 0.291 96 T C -0.713 173.989 174.700 0.003 0.000 1.045 96 T CA -0.816 61.278 62.100 -0.010 0.000 1.015 96 T CB 1.062 69.921 68.868 -0.014 0.000 1.103 96 T HN 0.590 nan 8.240 nan 0.000 0.496 97 L N 1.856 123.092 121.223 0.022 0.000 2.307 97 L HA 0.562 4.901 4.340 -0.002 0.000 0.282 97 L C -0.433 176.475 176.870 0.065 0.000 1.051 97 L CA -0.787 54.091 54.840 0.064 0.000 0.804 97 L CB 1.044 43.171 42.059 0.113 0.000 1.197 97 L HN 0.752 nan 8.230 nan 0.000 0.431 98 N N 3.058 121.819 118.700 0.100 0.000 2.371 98 N HA 0.707 5.446 4.740 -0.002 0.000 0.291 98 N C -1.222 174.393 175.510 0.175 0.000 1.053 98 N CA -0.498 52.576 53.050 0.040 0.000 0.870 98 N CB 1.954 40.444 38.487 0.004 0.000 1.503 98 N HN 0.399 nan 8.380 nan 0.000 0.485 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 -0.040 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