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 2qi3_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 0.000 177.308 177.300 0.014 0.000 1.155 1 P CA 0.000 63.118 63.100 0.029 0.000 0.800 1 P CB 0.000 31.721 31.700 0.034 0.000 0.726 2 Q N 1.490 121.302 119.800 0.019 0.000 2.307 2 Q HA 0.688 5.027 4.340 -0.002 0.000 0.262 2 Q C -1.149 174.862 176.000 0.019 0.000 0.961 2 Q CA -0.635 55.178 55.803 0.016 0.000 0.882 2 Q CB 1.018 29.768 28.738 0.021 0.000 1.264 2 Q HN 0.432 nan 8.270 nan 0.000 0.446 3 I N 4.147 124.722 120.570 0.009 0.000 2.354 3 I HA 0.246 4.415 4.170 -0.002 0.000 0.286 3 I C 0.462 176.577 176.117 -0.002 0.000 1.007 3 I CA -0.716 60.591 61.300 0.012 0.000 1.167 3 I CB 1.636 39.637 38.000 0.003 0.000 1.320 3 I HN 0.698 nan 8.210 nan 0.000 0.458 4 T N 3.598 118.161 114.554 0.014 0.000 2.788 4 T HA 0.424 4.774 4.350 -0.002 0.000 0.287 4 T C 0.497 175.153 174.700 -0.073 0.000 1.007 4 T CA -0.490 61.582 62.100 -0.046 0.000 1.005 4 T CB 1.253 70.130 68.868 0.016 0.000 1.012 4 T HN 0.487 nan 8.240 nan 0.000 0.530 5 L N -0.246 120.845 121.223 -0.220 0.000 3.066 5 L HA 0.324 4.663 4.340 -0.002 0.000 0.265 5 L C 1.215 177.998 176.870 -0.144 0.000 1.232 5 L CA -0.587 54.154 54.840 -0.166 0.000 1.031 5 L CB -0.223 41.720 42.059 -0.192 0.000 1.379 5 L HN 0.777 nan 8.230 nan 0.000 0.563 6 W N 1.715 123.008 121.300 -0.011 0.000 2.342 6 W HA -0.150 4.509 4.660 -0.002 0.000 0.297 6 W C 1.591 178.104 176.519 -0.011 0.000 1.213 6 W CA 0.912 58.250 57.345 -0.011 0.000 1.251 6 W CB -0.017 29.439 29.460 -0.008 0.000 1.136 6 W HN 0.103 nan 8.180 nan 0.000 0.526 7 K N 0.730 121.254 120.400 0.207 0.000 2.352 7 K HA 0.552 4.872 4.320 -0.002 0.000 0.240 7 K C -0.306 176.329 176.600 0.058 0.000 1.017 7 K CA -1.061 55.294 56.287 0.114 0.000 0.851 7 K CB 0.350 32.910 32.500 0.100 0.000 1.261 7 K HN -0.053 nan 8.250 nan 0.000 0.451 8 R N 1.879 122.401 120.500 0.037 0.000 2.538 8 R HA 0.106 4.445 4.340 -0.002 0.000 0.282 8 R C -1.859 174.450 176.300 0.014 0.000 1.009 8 R CA -1.130 54.979 56.100 0.016 0.000 1.063 8 R CB 0.402 30.709 30.300 0.011 0.000 0.945 8 R HN 0.501 nan 8.270 nan 0.000 0.414 9 P HA 0.048 nan 4.420 nan 0.000 0.237 9 P C -0.721 176.580 177.300 0.002 0.000 1.788 9 P CA 0.208 63.309 63.100 0.002 0.000 1.061 9 P CB 0.098 31.792 31.700 -0.010 0.000 1.967 10 L N 2.733 123.961 121.223 0.008 0.000 2.305 10 L HA 0.389 4.728 4.340 -0.002 0.000 0.281 10 L C 0.889 177.764 176.870 0.008 0.000 1.085 10 L CA -0.689 54.155 54.840 0.006 0.000 0.813 10 L CB 1.389 43.453 42.059 0.007 0.000 1.157 10 L HN 0.105 nan 8.230 nan 0.000 0.436 11 V N -0.475 119.443 119.914 0.006 0.000 3.074 11 V HA 0.586 4.705 4.120 -0.002 0.000 0.314 11 V C -0.017 176.083 176.094 0.010 0.000 1.117 11 V CA -0.730 61.577 62.300 0.011 0.000 1.014 11 V CB 1.834 33.664 31.823 0.011 0.000 1.057 11 V HN 0.615 nan 8.190 nan 0.000 0.438 12 T N 4.002 118.565 114.554 0.014 0.000 2.832 12 T HA 0.637 4.987 4.350 -0.002 0.000 0.296 12 T C 0.025 174.733 174.700 0.014 0.000 0.968 12 T CA 0.146 62.253 62.100 0.011 0.000 1.107 12 T CB 0.276 69.152 68.868 0.012 0.000 0.916 12 T HN 0.874 nan 8.240 nan 0.000 0.517 13 I N -1.100 119.474 120.570 0.007 0.000 2.797 13 I HA 0.958 5.127 4.170 -0.002 0.000 0.307 13 I C -0.055 176.063 176.117 0.001 0.000 1.033 13 I CA -1.580 59.724 61.300 0.007 0.000 1.071 13 I CB 1.719 39.720 38.000 0.002 0.000 1.255 13 I HN 0.543 nan 8.210 nan 0.000 0.445 14 R N 4.404 124.905 120.500 0.002 0.000 2.476 14 R HA 0.809 5.148 4.340 -0.002 0.000 0.305 14 R C -1.496 174.799 176.300 -0.010 0.000 0.965 14 R CA -0.545 55.553 56.100 -0.004 0.000 0.867 14 R CB 1.313 31.612 30.300 -0.001 0.000 1.176 14 R HN 0.905 nan 8.270 nan 0.000 0.447 15 I N 2.512 123.070 120.570 -0.020 0.000 2.439 15 I HA 0.589 4.758 4.170 -0.002 0.000 0.283 15 I C 0.890 176.987 176.117 -0.034 0.000 1.023 15 I CA 0.690 61.973 61.300 -0.029 0.000 1.100 15 I CB 1.444 39.418 38.000 -0.043 0.000 1.238 15 I HN 1.240 nan 8.210 nan 0.000 0.445 16 G N 5.300 114.083 108.800 -0.028 0.000 2.660 16 G HA2 -0.358 3.601 3.960 -0.002 0.000 0.321 16 G HA3 -0.358 3.601 3.960 -0.002 0.000 0.321 16 G C 0.799 175.687 174.900 -0.020 0.000 1.246 16 G CA 0.399 45.484 45.100 -0.024 0.000 1.000 16 G HN 1.223 nan 8.290 nan 0.000 0.550 17 G N -0.205 108.583 108.800 -0.021 0.000 3.284 17 G HA2 0.442 4.401 3.960 -0.002 0.000 0.236 17 G HA3 0.442 4.401 3.960 -0.002 0.000 0.236 17 G C 0.465 175.354 174.900 -0.018 0.000 1.158 17 G CA 0.628 45.718 45.100 -0.017 0.000 0.774 17 G HN 0.536 nan 8.290 nan 0.000 0.545 18 Q N 0.056 119.842 119.800 -0.023 0.000 2.307 18 Q HA 0.569 4.908 4.340 -0.002 0.000 0.262 18 Q C -0.325 175.663 176.000 -0.019 0.000 0.961 18 Q CA -0.363 55.426 55.803 -0.023 0.000 0.882 18 Q CB 1.690 30.408 28.738 -0.033 0.000 1.264 18 Q HN 0.198 nan 8.270 nan 0.000 0.446 19 L N 1.671 122.885 121.223 -0.014 0.000 2.295 19 L HA 0.732 5.071 4.340 -0.002 0.000 0.285 19 L C -0.107 176.756 176.870 -0.011 0.000 1.035 19 L CA -0.481 54.353 54.840 -0.010 0.000 0.806 19 L CB 0.581 42.636 42.059 -0.006 0.000 1.214 19 L HN 0.566 nan 8.230 nan 0.000 0.426 20 K N 1.196 121.590 120.400 -0.010 0.000 2.509 20 K HA 0.716 5.035 4.320 -0.002 0.000 0.266 20 K C -1.158 175.439 176.600 -0.006 0.000 0.987 20 K CA -0.908 55.373 56.287 -0.010 0.000 0.868 20 K CB 2.407 34.898 32.500 -0.015 0.000 1.421 20 K HN 0.805 nan 8.250 nan 0.000 0.444 21 E N 0.894 121.090 120.200 -0.005 0.000 2.216 21 E HA 0.553 4.902 4.350 -0.002 0.000 0.279 21 E C -1.095 175.502 176.600 -0.004 0.000 0.997 21 E CA -0.477 55.922 56.400 -0.002 0.000 0.817 21 E CB 1.867 31.567 29.700 -0.001 0.000 1.096 21 E HN 0.634 nan 8.360 nan 0.000 0.393 22 A N 3.314 126.132 122.820 -0.003 0.000 2.475 22 A HA 0.560 4.879 4.320 -0.002 0.000 0.301 22 A C -0.776 176.805 177.584 -0.005 0.000 1.059 22 A CA -0.726 51.307 52.037 -0.005 0.000 0.710 22 A CB 0.963 19.960 19.000 -0.006 0.000 1.288 22 A HN 0.545 nan 8.150 nan 0.000 0.408 23 L N 1.914 123.132 121.223 -0.008 0.000 2.367 23 L HA 0.237 4.576 4.340 -0.002 0.000 0.275 23 L C -0.405 176.458 176.870 -0.012 0.000 1.129 23 L CA -0.236 54.599 54.840 -0.009 0.000 0.839 23 L CB 0.723 42.775 42.059 -0.012 0.000 1.133 23 L HN 0.582 nan 8.230 nan 0.000 0.453 24 L N 4.020 125.235 121.223 -0.013 0.000 2.433 24 L HA 0.145 4.484 4.340 -0.002 0.000 0.284 24 L C -0.208 176.650 176.870 -0.020 0.000 1.120 24 L CA 0.075 54.904 54.840 -0.018 0.000 0.879 24 L CB 0.027 42.073 42.059 -0.021 0.000 1.232 24 L HN 0.521 nan 8.230 nan 0.000 0.454 25 D N 1.900 122.289 120.400 -0.019 0.000 2.461 25 D HA 0.105 4.744 4.640 -0.002 0.000 0.240 25 D C 1.226 177.514 176.300 -0.020 0.000 1.094 25 D CA -0.392 53.596 54.000 -0.021 0.000 0.868 25 D CB 1.481 42.269 40.800 -0.020 0.000 1.062 25 D HN 0.538 nan 8.370 nan 0.000 0.530 26 T N -0.210 114.332 114.554 -0.021 0.000 3.035 26 T HA 0.024 4.373 4.350 -0.002 0.000 0.268 26 T C 1.707 176.396 174.700 -0.017 0.000 1.109 26 T CA 0.664 62.755 62.100 -0.017 0.000 1.119 26 T CB 0.061 68.920 68.868 -0.014 0.000 0.900 26 T HN 0.295 nan 8.240 nan 0.000 0.503 27 G N 0.666 109.452 108.800 -0.023 0.000 2.920 27 G HA2 0.472 4.431 3.960 -0.002 0.000 0.208 27 G HA3 0.472 4.431 3.960 -0.002 0.000 0.208 27 G C 0.473 175.358 174.900 -0.026 0.000 1.159 27 G CA 0.036 45.120 45.100 -0.026 0.000 0.784 27 G HN 0.809 nan 8.290 nan 0.000 0.535 28 A N 0.557 123.364 122.820 -0.022 0.000 2.258 28 A HA 0.520 4.839 4.320 -0.002 0.000 0.316 28 A C 0.711 178.287 177.584 -0.013 0.000 1.279 28 A CA -0.486 51.539 52.037 -0.021 0.000 0.876 28 A CB 0.770 19.759 19.000 -0.019 0.000 1.170 28 A HN 0.043 nan 8.150 nan 0.000 0.520 29 D N 1.066 121.459 120.400 -0.011 0.000 2.117 29 D HA -0.070 4.569 4.640 -0.002 0.000 0.197 29 D C 0.010 176.312 176.300 0.003 0.000 0.987 29 D CA 1.649 55.648 54.000 -0.003 0.000 0.829 29 D CB 0.236 41.036 40.800 0.001 0.000 0.961 29 D HN 0.611 nan 8.370 nan 0.000 0.460 30 D N -0.756 119.646 120.400 0.003 0.000 2.423 30 D HA 0.261 4.900 4.640 -0.002 0.000 0.235 30 D C -0.377 175.928 176.300 0.008 0.000 1.011 30 D CA -0.348 53.659 54.000 0.012 0.000 0.963 30 D CB 1.528 42.339 40.800 0.020 0.000 1.349 30 D HN -0.266 nan 8.370 nan 0.000 0.508 31 T N 0.533 115.097 114.554 0.016 0.000 2.771 31 T HA 0.433 4.782 4.350 -0.002 0.000 0.291 31 T C -0.122 174.587 174.700 0.016 0.000 0.954 31 T CA -0.416 61.691 62.100 0.013 0.000 1.045 31 T CB 0.729 69.607 68.868 0.016 0.000 0.917 31 T HN 0.025 nan 8.240 nan 0.000 0.484 32 V N 5.623 125.540 119.914 0.006 0.000 2.483 32 V HA 0.502 4.621 4.120 -0.002 0.000 0.297 32 V C -0.345 175.747 176.094 -0.003 0.000 1.027 32 V CA -0.848 61.456 62.300 0.005 0.000 0.855 32 V CB 1.349 33.170 31.823 -0.003 0.000 0.995 32 V HN 0.719 nan 8.190 nan 0.000 0.424 33 L N 3.796 125.017 121.223 -0.004 0.000 2.342 33 L HA 0.607 4.946 4.340 -0.002 0.000 0.271 33 L C 0.673 177.530 176.870 -0.022 0.000 1.008 33 L CA -0.745 54.085 54.840 -0.017 0.000 0.818 33 L CB 2.016 44.059 42.059 -0.028 0.000 1.296 33 L HN 0.810 nan 8.230 nan 0.000 0.427 34 E N 0.756 120.941 120.200 -0.025 0.000 2.428 34 E HA -0.031 4.318 4.350 -0.002 0.000 0.257 34 E C -0.421 176.157 176.600 -0.038 0.000 1.197 34 E CA -0.666 55.718 56.400 -0.027 0.000 0.974 34 E CB 0.622 30.308 29.700 -0.024 0.000 0.976 34 E HN 0.440 nan 8.360 nan 0.000 0.463 35 E N 1.433 121.610 120.200 -0.038 0.000 2.558 35 E HA 0.024 4.373 4.350 -0.002 0.000 0.255 35 E C -0.504 176.062 176.600 -0.057 0.000 0.968 35 E CA 0.667 57.038 56.400 -0.048 0.000 0.939 35 E CB 0.038 29.713 29.700 -0.042 0.000 0.921 35 E HN 0.530 nan 8.360 nan 0.000 0.477 36 M N 2.396 121.949 119.600 -0.078 0.000 2.603 36 M HA 0.435 4.914 4.480 -0.002 0.000 0.275 36 M C -1.037 175.191 176.300 -0.119 0.000 1.226 36 M CA -1.048 54.197 55.300 -0.091 0.000 0.870 36 M CB 1.577 34.116 32.600 -0.101 0.000 1.716 36 M HN 0.148 nan 8.290 nan 0.000 0.482 37 N N 2.130 120.770 118.700 -0.099 0.000 3.234 37 N HA 0.471 5.210 4.740 -0.002 0.000 0.272 37 N C -1.508 173.934 175.510 -0.114 0.000 1.254 37 N CA -0.259 52.742 53.050 -0.081 0.000 1.087 37 N CB 0.045 38.514 38.487 -0.030 0.000 1.356 37 N HN 0.719 nan 8.380 nan 0.000 0.511 38 L N 1.905 122.966 121.223 -0.270 0.000 2.461 38 L HA 0.334 4.673 4.340 -0.002 0.000 0.272 38 L C -1.421 175.385 176.870 -0.107 0.000 1.197 38 L CA -1.452 53.183 54.840 -0.343 0.000 0.836 38 L CB 0.136 41.693 42.059 -0.836 0.000 1.105 38 L HN 0.315 nan 8.230 nan 0.000 0.477 39 P HA 0.323 nan 4.420 nan 0.000 0.274 39 P C 0.058 177.490 177.300 0.220 0.000 1.231 39 P CA 0.182 63.342 63.100 0.100 0.000 0.790 39 P CB 1.206 32.938 31.700 0.054 0.000 0.951 40 G N -0.955 107.994 108.800 0.249 0.000 2.685 40 G HA2 0.237 4.196 3.960 -0.002 0.000 0.387 40 G HA3 0.237 4.196 3.960 -0.002 0.000 0.387 40 G C -0.309 174.776 174.900 0.308 0.000 1.324 40 G CA -0.262 44.980 45.100 0.238 0.000 0.878 40 G HN 0.688 nan 8.290 nan 0.000 0.527 41 K N -0.221 120.277 120.400 0.163 0.000 2.319 41 K HA 0.632 4.951 4.320 -0.002 0.000 0.265 41 K C 0.504 177.125 176.600 0.034 0.000 1.000 41 K CA 1.070 57.369 56.287 0.019 0.000 0.943 41 K CB 0.345 32.820 32.500 -0.041 0.000 0.950 41 K HN 1.991 nan 8.250 nan 0.000 0.485 42 W N -2.717 118.434 121.300 -0.249 0.000 3.074 42 W HA 0.708 5.368 4.660 -0.000 0.000 0.332 42 W C -0.613 175.755 176.519 -0.251 0.000 1.253 42 W CA -0.576 56.497 57.345 -0.452 0.000 1.180 42 W CB 0.484 29.334 29.460 -1.017 0.000 1.445 42 W HN 0.885 nan 8.180 nan 0.000 0.573 43 K N 1.465 121.935 120.400 0.118 0.000 2.371 43 K HA 0.740 5.059 4.320 -0.002 0.000 0.251 43 K C -3.144 173.625 176.600 0.281 0.000 0.934 43 K CA -1.576 54.746 56.287 0.059 0.000 0.798 43 K CB 1.322 33.821 32.500 -0.001 0.000 1.204 43 K HN 0.284 nan 8.250 nan 0.000 0.427 44 P HA 0.399 nan 4.420 nan 0.000 0.275 44 P C -0.939 176.438 177.300 0.128 0.000 1.227 44 P CA -0.302 62.949 63.100 0.252 0.000 0.781 44 P CB 0.890 32.726 31.700 0.226 0.000 0.906 45 K N 2.095 122.560 120.400 0.109 0.000 2.536 45 K HA 0.622 4.941 4.320 -0.002 0.000 0.269 45 K C -1.377 175.282 176.600 0.099 0.000 0.965 45 K CA -0.758 55.583 56.287 0.089 0.000 0.860 45 K CB 1.631 34.181 32.500 0.084 0.000 1.423 45 K HN 0.374 nan 8.250 nan 0.000 0.438 46 M N 4.789 124.462 119.600 0.122 0.000 2.253 46 M HA 0.439 4.919 4.480 -0.002 0.000 0.314 46 M C -0.621 175.876 176.300 0.330 0.000 1.019 46 M CA -0.901 54.520 55.300 0.202 0.000 0.932 46 M CB 1.558 34.246 32.600 0.146 0.000 1.606 46 M HN 0.515 nan 8.290 nan 0.000 0.430 47 I N -0.412 120.323 120.570 0.276 0.000 2.530 47 I HA 0.986 5.155 4.170 -0.002 0.000 0.297 47 I C -0.143 175.815 176.117 -0.264 0.000 1.011 47 I CA -0.781 60.575 61.300 0.094 0.000 1.107 47 I CB 2.028 40.036 38.000 0.014 0.000 1.285 47 I HN 0.658 nan 8.210 nan 0.000 0.436 48 G N 2.649 110.986 108.800 -0.773 0.000 2.415 48 G HA2 0.730 4.689 3.960 -0.002 0.000 0.327 48 G HA3 0.730 4.689 3.960 -0.002 0.000 0.327 48 G C -0.527 174.028 174.900 -0.575 0.000 1.182 48 G CA -0.518 43.751 45.100 -1.385 0.000 0.924 48 G HN 1.084 nan 8.290 nan 0.000 0.470 49 G N 0.086 108.638 108.800 -0.414 0.000 3.058 49 G HA2 0.514 4.474 3.960 -0.002 0.000 0.282 49 G HA3 0.514 4.474 3.960 -0.002 0.000 0.282 49 G C -0.540 174.265 174.900 -0.158 0.000 1.248 49 G CA -1.030 43.938 45.100 -0.220 0.000 0.822 49 G HN 0.691 nan 8.290 nan 0.000 0.579 50 I N 1.468 121.980 120.570 -0.097 0.000 2.683 50 I HA 0.281 4.450 4.170 -0.002 0.000 0.286 50 I C 1.544 177.631 176.117 -0.051 0.000 1.175 50 I CA 2.005 63.268 61.300 -0.062 0.000 1.429 50 I CB 0.802 38.776 38.000 -0.043 0.000 1.371 50 I HN 1.072 nan 8.210 nan 0.000 0.569 51 G N 3.583 112.365 108.800 -0.030 0.000 2.213 51 G HA2 -0.050 3.909 3.960 -0.002 0.000 0.236 51 G HA3 -0.050 3.909 3.960 -0.002 0.000 0.236 51 G C 0.513 175.421 174.900 0.012 0.000 0.991 51 G CA -0.178 44.918 45.100 -0.008 0.000 0.629 51 G HN 1.534 nan 8.290 nan 0.000 0.517 52 G N -1.235 107.559 108.800 -0.010 0.000 2.295 52 G HA2 0.393 4.352 3.960 -0.002 0.000 0.195 52 G HA3 0.393 4.352 3.960 -0.002 0.000 0.195 52 G C -0.600 174.281 174.900 -0.031 0.000 1.269 52 G CA -0.106 45.036 45.100 0.070 0.000 1.170 52 G HN 1.081 nan 8.290 nan 0.000 0.511 53 F N 0.958 120.910 119.950 0.003 0.000 2.507 53 F HA 0.830 5.356 4.527 -0.001 0.000 0.327 53 F C 0.980 176.782 175.800 0.003 0.000 1.068 53 F CA -0.341 57.661 58.000 0.004 0.000 0.965 53 F CB 1.820 40.823 39.000 0.006 0.000 1.192 53 F HN 0.651 nan 8.300 nan 0.000 0.476 54 I N -1.142 119.529 120.570 0.170 0.000 2.892 54 I HA 0.613 4.782 4.170 -0.002 0.000 0.306 54 I C -1.474 174.713 176.117 0.117 0.000 1.078 54 I CA -1.215 60.150 61.300 0.108 0.000 1.032 54 I CB 2.357 40.384 38.000 0.044 0.000 1.229 54 I HN 0.408 nan 8.210 nan 0.000 0.435 55 K N 3.694 124.140 120.400 0.077 0.000 2.201 55 K HA 0.645 4.964 4.320 -0.002 0.000 0.278 55 K C -0.592 176.029 176.600 0.034 0.000 1.027 55 K CA -0.728 55.597 56.287 0.064 0.000 0.909 55 K CB 1.954 34.484 32.500 0.050 0.000 1.062 55 K HN 0.591 nan 8.250 nan 0.000 0.465 56 V N -0.458 119.477 119.914 0.036 0.000 3.102 56 V HA 0.579 4.699 4.120 -0.002 0.000 0.312 56 V C -0.840 175.246 176.094 -0.013 0.000 1.135 56 V CA -1.359 60.944 62.300 0.006 0.000 1.022 56 V CB 1.939 33.778 31.823 0.027 0.000 1.056 56 V HN 0.688 nan 8.190 nan 0.000 0.436 57 R N 1.621 122.072 120.500 -0.083 0.000 2.295 57 R HA 0.475 4.814 4.340 -0.002 0.000 0.324 57 R C -0.723 175.552 176.300 -0.042 0.000 0.968 57 R CA -0.453 55.545 56.100 -0.169 0.000 0.837 57 R CB 1.916 31.802 30.300 -0.691 0.000 1.133 57 R HN 0.900 nan 8.270 nan 0.000 0.450 58 Q N 3.515 123.323 119.800 0.014 0.000 2.322 58 Q HA 0.183 4.522 4.340 -0.002 0.000 0.256 58 Q C -1.391 174.594 176.000 -0.025 0.000 0.960 58 Q CA -0.333 55.500 55.803 0.051 0.000 0.934 58 Q CB 0.619 29.398 28.738 0.068 0.000 1.200 58 Q HN 0.492 nan 8.270 nan 0.000 0.435 59 Y N 2.359 122.728 120.300 0.115 0.000 2.341 59 Y HA 0.319 4.868 4.550 -0.001 0.000 0.337 59 Y C -0.132 175.815 175.900 0.078 0.000 1.014 59 Y CA -0.773 57.398 58.100 0.119 0.000 1.111 59 Y CB 1.466 39.977 38.460 0.086 0.000 1.194 59 Y HN 0.583 nan 8.280 nan 0.000 0.462 60 D N 2.394 122.915 120.400 0.201 0.000 2.217 60 D HA 0.156 4.795 4.640 -0.002 0.000 0.248 60 D C -0.326 176.043 176.300 0.115 0.000 1.008 60 D CA -0.261 53.816 54.000 0.127 0.000 0.914 60 D CB 1.183 42.032 40.800 0.083 0.000 1.182 60 D HN 0.468 nan 8.370 nan 0.000 0.451 61 Q N 0.365 120.213 119.800 0.081 0.000 2.439 61 Q HA -0.169 4.171 4.340 -0.002 0.000 0.325 61 Q C -0.651 175.386 176.000 0.061 0.000 1.372 61 Q CA 0.650 56.490 55.803 0.062 0.000 0.909 61 Q CB -1.039 27.731 28.738 0.053 0.000 1.167 61 Q HN 0.396 nan 8.270 nan 0.000 0.418 62 I N 1.649 122.255 120.570 0.061 0.000 2.315 62 I HA 0.269 4.438 4.170 -0.002 0.000 0.291 62 I C -1.864 174.267 176.117 0.023 0.000 1.006 62 I CA -2.449 58.873 61.300 0.038 0.000 1.265 62 I CB 0.939 38.955 38.000 0.027 0.000 1.387 62 I HN -0.097 nan 8.210 nan 0.000 0.475 63 P HA 0.307 nan 4.420 nan 0.000 0.271 63 P C -0.732 176.571 177.300 0.005 0.000 1.220 63 P CA -0.050 63.058 63.100 0.012 0.000 0.768 63 P CB 0.793 32.499 31.700 0.010 0.000 0.848 64 I N 1.719 122.296 120.570 0.011 0.000 2.569 64 I HA 0.314 4.483 4.170 -0.002 0.000 0.290 64 I C 0.251 176.379 176.117 0.019 0.000 1.088 64 I CA -0.684 60.621 61.300 0.009 0.000 1.047 64 I CB 1.975 39.980 38.000 0.009 0.000 1.237 64 I HN 0.334 nan 8.210 nan 0.000 0.421 65 E N 6.476 126.686 120.200 0.017 0.000 2.146 65 E HA 0.552 4.901 4.350 -0.002 0.000 0.282 65 E C -1.222 175.401 176.600 0.037 0.000 0.989 65 E CA -0.501 55.916 56.400 0.029 0.000 0.799 65 E CB 1.397 31.107 29.700 0.017 0.000 1.088 65 E HN 0.468 nan 8.360 nan 0.000 0.397 66 I N 4.294 124.903 120.570 0.065 0.000 2.420 66 I HA 0.147 4.316 4.170 -0.002 0.000 0.282 66 I C -0.122 176.069 176.117 0.123 0.000 1.019 66 I CA -0.746 60.593 61.300 0.066 0.000 1.130 66 I CB 1.143 39.168 38.000 0.041 0.000 1.262 66 I HN 0.699 nan 8.210 nan 0.000 0.454 67 C N 4.721 124.080 119.300 0.099 0.000 4.235 67 C HA -0.158 4.301 4.460 -0.002 0.000 0.301 67 C C 1.625 176.710 174.990 0.159 0.000 1.409 67 C CA 0.450 59.547 59.018 0.132 0.000 2.024 67 C CB -2.684 25.151 27.740 0.159 0.000 1.286 67 C HN 1.321 nan 8.230 nan 0.000 0.746 68 G N -0.808 108.033 108.800 0.068 0.000 2.168 68 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.257 68 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.257 68 G C -0.328 174.499 174.900 -0.122 0.000 0.997 68 G CA 0.873 45.957 45.100 -0.026 0.000 0.708 68 G HN 0.961 nan 8.290 nan 0.000 0.520 69 H N 0.047 119.119 119.070 0.002 0.000 2.457 69 H HA 0.557 5.111 4.556 -0.002 0.000 0.335 69 H C 0.425 175.754 175.328 0.002 0.000 1.115 69 H CA -0.434 55.616 56.048 0.002 0.000 1.219 69 H CB 1.029 30.793 29.762 0.003 0.000 1.471 69 H HN 0.210 nan 8.280 nan 0.000 0.491 70 K N 1.999 122.454 120.400 0.092 0.000 2.276 70 K HA 0.642 4.961 4.320 -0.002 0.000 0.283 70 K C -0.559 176.078 176.600 0.062 0.000 1.044 70 K CA -0.505 55.816 56.287 0.056 0.000 0.944 70 K CB 1.197 33.715 32.500 0.029 0.000 1.012 70 K HN 0.623 nan 8.250 nan 0.000 0.472 71 A N 3.388 126.235 122.820 0.045 0.000 2.469 71 A HA 0.796 5.115 4.320 -0.002 0.000 0.299 71 A C -1.348 176.252 177.584 0.028 0.000 1.098 71 A CA -0.821 51.237 52.037 0.036 0.000 0.737 71 A CB 1.220 20.239 19.000 0.032 0.000 1.312 71 A HN 0.791 nan 8.150 nan 0.000 0.414 72 I N 0.505 121.091 120.570 0.027 0.000 2.649 72 I HA 0.670 4.839 4.170 -0.002 0.000 0.289 72 I C -0.127 176.008 176.117 0.030 0.000 1.222 72 I CA 0.379 61.695 61.300 0.027 0.000 1.046 72 I CB 1.793 39.809 38.000 0.026 0.000 1.272 72 I HN 1.252 nan 8.210 nan 0.000 0.425 73 G N 3.797 112.619 108.800 0.036 0.000 2.364 73 G HA2 0.249 4.208 3.960 -0.002 0.000 0.286 73 G HA3 0.249 4.208 3.960 -0.002 0.000 0.286 73 G C -1.294 173.640 174.900 0.056 0.000 1.241 73 G CA -0.500 44.624 45.100 0.041 0.000 0.887 73 G HN 0.428 nan 8.290 nan 0.000 0.484 74 T N 0.327 114.916 114.554 0.058 0.000 2.884 74 T HA 0.525 4.874 4.350 -0.002 0.000 0.298 74 T C -0.306 174.441 174.700 0.077 0.000 0.998 74 T CA 0.099 62.246 62.100 0.077 0.000 1.124 74 T CB 1.258 70.166 68.868 0.067 0.000 0.931 74 T HN 0.580 nan 8.240 nan 0.000 0.531 75 V N 4.995 124.976 119.914 0.112 0.000 2.638 75 V HA 0.436 4.555 4.120 -0.002 0.000 0.306 75 V C -0.368 175.816 176.094 0.150 0.000 1.052 75 V CA -0.894 61.465 62.300 0.099 0.000 0.885 75 V CB 1.806 33.668 31.823 0.064 0.000 0.999 75 V HN 0.705 nan 8.190 nan 0.000 0.424 76 L N 5.103 126.386 121.223 0.100 0.000 2.295 76 L HA 0.689 5.029 4.340 -0.002 0.000 0.285 76 L C -0.660 176.257 176.870 0.077 0.000 1.035 76 L CA -0.756 54.143 54.840 0.098 0.000 0.806 76 L CB 1.731 43.826 42.059 0.059 0.000 1.214 76 L HN 0.320 nan 8.230 nan 0.000 0.426 77 V N 2.214 122.183 119.914 0.091 0.000 2.448 77 V HA 0.933 5.052 4.120 -0.002 0.000 0.295 77 V C 0.356 176.444 176.094 -0.009 0.000 1.025 77 V CA -0.232 62.090 62.300 0.036 0.000 0.859 77 V CB 1.467 33.323 31.823 0.054 0.000 0.988 77 V HN 1.007 nan 8.190 nan 0.000 0.431 78 G N 4.952 113.740 108.800 -0.020 0.000 2.428 78 G HA2 0.485 4.444 3.960 -0.002 0.000 0.304 78 G HA3 0.485 4.444 3.960 -0.002 0.000 0.304 78 G C -3.179 171.708 174.900 -0.022 0.000 1.303 78 G CA -0.603 44.480 45.100 -0.028 0.000 0.825 78 G HN 0.396 nan 8.290 nan 0.000 0.484 79 P HA 0.207 nan 4.420 nan 0.000 0.226 79 P C 0.049 177.343 177.300 -0.010 0.000 1.783 79 P CA 0.295 63.387 63.100 -0.013 0.000 0.980 79 P CB 0.053 31.748 31.700 -0.008 0.000 1.967 80 T N 1.997 116.543 114.554 -0.013 0.000 2.875 80 T HA 0.358 4.708 4.350 -0.002 0.000 0.284 80 T C -1.153 173.538 174.700 -0.014 0.000 0.995 80 T CA -2.077 60.015 62.100 -0.014 0.000 1.060 80 T CB 0.849 69.708 68.868 -0.015 0.000 0.967 80 T HN 0.059 nan 8.240 nan 0.000 0.476 81 P HA 0.144 nan 4.420 nan 0.000 0.229 81 P C -0.213 177.080 177.300 -0.012 0.000 1.160 81 P CA 0.306 63.399 63.100 -0.012 0.000 0.777 81 P CB 0.259 31.953 31.700 -0.011 0.000 0.814 82 V N 0.774 120.680 119.914 -0.013 0.000 2.841 82 V HA 0.255 4.374 4.120 -0.002 0.000 0.310 82 V C -0.203 175.883 176.094 -0.014 0.000 1.090 82 V CA -1.012 61.280 62.300 -0.013 0.000 0.930 82 V CB 2.141 33.956 31.823 -0.012 0.000 1.014 82 V HN -0.059 nan 8.190 nan 0.000 0.425 83 N N 3.533 122.225 118.700 -0.013 0.000 2.497 83 N HA 0.486 5.225 4.740 -0.002 0.000 0.271 83 N C -0.877 174.626 175.510 -0.012 0.000 1.142 83 N CA 0.077 53.119 53.050 -0.013 0.000 0.965 83 N CB 1.649 40.128 38.487 -0.013 0.000 1.077 83 N HN 0.525 nan 8.380 nan 0.000 0.462 84 I N 3.329 123.892 120.570 -0.011 0.000 2.410 84 I HA 0.251 4.420 4.170 -0.002 0.000 0.286 84 I C -0.247 175.865 176.117 -0.008 0.000 1.009 84 I CA -0.671 60.622 61.300 -0.011 0.000 1.111 84 I CB 1.600 39.591 38.000 -0.014 0.000 1.262 84 I HN 0.187 nan 8.210 nan 0.000 0.443 85 I N 5.756 126.321 120.570 -0.009 0.000 2.322 85 I HA 0.297 4.466 4.170 -0.002 0.000 0.292 85 I C 0.997 177.109 176.117 -0.008 0.000 1.060 85 I CA 0.177 61.473 61.300 -0.007 0.000 1.309 85 I CB 0.326 38.321 38.000 -0.008 0.000 1.415 85 I HN 0.599 nan 8.210 nan 0.000 0.492 86 G N 5.847 114.644 108.800 -0.004 0.000 2.535 86 G HA2 0.350 4.309 3.960 -0.002 0.000 0.303 86 G HA3 0.350 4.309 3.960 -0.002 0.000 0.303 86 G C 0.938 175.836 174.900 -0.004 0.000 1.237 86 G CA -0.545 44.553 45.100 -0.005 0.000 0.986 86 G HN 0.572 nan 8.290 nan 0.000 0.494 87 R N 0.120 120.618 120.500 -0.004 0.000 2.127 87 R HA -0.149 4.190 4.340 -0.002 0.000 0.238 87 R C 2.449 178.750 176.300 0.001 0.000 1.134 87 R CA 1.499 57.597 56.100 -0.003 0.000 0.975 87 R CB -0.195 30.104 30.300 -0.002 0.000 0.865 87 R HN 0.730 nan 8.270 nan 0.000 0.447 88 N N 1.241 119.945 118.700 0.006 0.000 2.205 88 N HA -0.206 4.534 4.740 -0.002 0.000 0.186 88 N C 1.539 177.055 175.510 0.010 0.000 1.015 88 N CA 1.539 54.596 53.050 0.011 0.000 0.862 88 N CB -0.267 38.230 38.487 0.017 0.000 0.986 88 N HN 0.310 nan 8.380 nan 0.000 0.429 89 L N -0.247 120.980 121.223 0.007 0.000 2.425 89 L HA 0.212 4.551 4.340 -0.002 0.000 0.215 89 L C 2.482 179.350 176.870 -0.004 0.000 1.065 89 L CA -0.001 54.843 54.840 0.006 0.000 0.842 89 L CB -0.169 41.895 42.059 0.008 0.000 1.033 89 L HN -0.005 nan 8.230 nan 0.000 0.474 90 L N 0.360 121.577 121.223 -0.010 0.000 2.079 90 L HA -0.213 4.126 4.340 -0.002 0.000 0.210 90 L C 2.804 179.659 176.870 -0.025 0.000 1.081 90 L CA 2.081 56.907 54.840 -0.023 0.000 0.752 90 L CB -0.896 41.150 42.059 -0.021 0.000 0.896 90 L HN 0.466 nan 8.230 nan 0.000 0.433 91 T N -3.803 110.744 114.554 -0.013 0.000 2.904 91 T HA -0.187 4.162 4.350 -0.002 0.000 0.267 91 T C 1.733 176.428 174.700 -0.007 0.000 1.059 91 T CA 0.794 62.888 62.100 -0.010 0.000 1.137 91 T CB -0.230 68.636 68.868 -0.003 0.000 0.879 91 T HN 0.383 nan 8.240 nan 0.000 0.467 92 Q N 1.034 120.833 119.800 -0.001 0.000 2.167 92 Q HA 0.066 4.405 4.340 -0.002 0.000 0.202 92 Q C 2.333 178.341 176.000 0.012 0.000 0.970 92 Q CA 1.453 57.262 55.803 0.010 0.000 0.855 92 Q CB -0.497 28.251 28.738 0.018 0.000 0.911 92 Q HN 0.854 nan 8.270 nan 0.000 0.438 93 I N -4.086 116.474 120.570 -0.016 0.000 3.793 93 I HA 0.359 4.528 4.170 -0.002 0.000 0.315 93 I C 0.811 176.856 176.117 -0.120 0.000 1.275 93 I CA 0.538 61.800 61.300 -0.064 0.000 1.214 93 I CB 0.115 38.032 38.000 -0.138 0.000 1.018 93 I HN 0.148 nan 8.210 nan 0.000 0.439 94 G N 1.219 109.983 108.800 -0.060 0.000 2.142 94 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.225 94 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.225 94 G C 0.157 175.020 174.900 -0.061 0.000 1.015 94 G CA -0.018 45.053 45.100 -0.048 0.000 0.716 94 G HN 0.553 nan 8.290 nan 0.000 0.508 95 C N 2.199 121.460 119.300 -0.065 0.000 2.514 95 C HA 0.806 5.265 4.460 -0.002 0.000 0.392 95 C C 1.185 176.156 174.990 -0.032 0.000 1.294 95 C CA 0.791 59.774 59.018 -0.058 0.000 1.957 95 C CB -0.420 27.283 27.740 -0.061 0.000 2.541 95 C HN 1.033 nan 8.230 nan 0.000 0.569 96 T N 4.451 118.991 114.554 -0.024 0.000 2.916 96 T HA 0.633 4.982 4.350 -0.002 0.000 0.292 96 T C -0.787 173.915 174.700 0.003 0.000 1.064 96 T CA -0.807 61.287 62.100 -0.010 0.000 1.011 96 T CB 1.010 69.871 68.868 -0.012 0.000 1.152 96 T HN 0.577 nan 8.240 nan 0.000 0.510 97 L N 1.882 123.119 121.223 0.024 0.000 2.307 97 L HA 0.585 4.924 4.340 -0.002 0.000 0.282 97 L C -0.477 176.441 176.870 0.080 0.000 1.051 97 L CA -0.772 54.107 54.840 0.064 0.000 0.804 97 L CB 1.031 43.152 42.059 0.103 0.000 1.197 97 L HN 0.750 nan 8.230 nan 0.000 0.431 98 N N 3.010 121.780 118.700 0.116 0.000 2.336 98 N HA 0.711 5.451 4.740 -0.002 0.000 0.290 98 N C -1.220 174.413 175.510 0.205 0.000 1.058 98 N CA -0.525 52.566 53.050 0.070 0.000 0.865 98 N CB 1.972 40.466 38.487 0.013 0.000 1.581 98 N HN 0.399 nan 8.380 nan 0.000 0.480 99 F N 0.000 119.929 119.950 -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 57.977 58.000 -0.038 0.000 1.383 99 F CB 0.000 38.971 39.000 -0.048 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574