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 2x9s_1_1 DATA FIRST_RESID 3 DATA SEQUENCE KVCEISGKRP IVANSIQRRG KAKREGGVGK KTTGISKRRQ YPNLQKVRVR DATA SEQUENCE VAGQEITFRV AASHIPKVYE LVERAKGLKL EGLSPKEIKK ELLK 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.638 176.600 0.063 0.000 0.988 3 K CA 0.000 56.337 56.287 0.083 0.000 0.838 3 K CB 0.000 32.532 32.500 0.053 0.000 1.064 4 V N 1.144 121.080 119.914 0.037 0.000 2.815 4 V HA 0.501 4.621 4.120 -0.000 0.000 0.314 4 V C -0.756 175.345 176.094 0.011 0.000 1.064 4 V CA -0.754 61.556 62.300 0.017 0.000 0.952 4 V CB 1.586 33.413 31.823 0.005 0.000 1.020 4 V HN 0.781 nan 8.190 nan 0.000 0.439 5 C N 5.033 124.324 119.300 -0.014 0.000 2.566 5 C HA 0.308 4.768 4.460 -0.000 0.000 0.393 5 C C 1.524 176.498 174.990 -0.027 0.000 1.309 5 C CA -0.144 58.855 59.018 -0.030 0.000 1.801 5 C CB -0.781 26.901 27.740 -0.098 0.000 2.493 5 C HN 1.023 nan 8.230 nan 0.000 0.575 6 E N 3.452 123.661 120.200 0.016 0.000 2.533 6 E HA -0.102 4.248 4.350 -0.000 0.000 0.203 6 E C 0.540 177.137 176.600 -0.004 0.000 1.101 6 E CA 0.819 57.245 56.400 0.043 0.000 0.894 6 E CB 0.197 29.984 29.700 0.146 0.000 0.843 6 E HN 0.799 nan 8.360 nan 0.000 0.552 7 I N -1.697 118.836 120.570 -0.062 0.000 3.888 7 I HA -0.161 4.009 4.170 -0.000 0.000 0.268 7 I C 1.938 177.978 176.117 -0.128 0.000 1.118 7 I CA 0.551 61.806 61.300 -0.076 0.000 1.352 7 I CB -0.052 37.910 38.000 -0.062 0.000 1.742 7 I HN -0.041 nan 8.210 nan 0.000 0.415 8 S N 0.824 116.313 115.700 -0.352 0.000 2.447 8 S HA 0.071 4.541 4.470 -0.000 0.000 0.233 8 S C 1.924 176.372 174.600 -0.255 0.000 1.006 8 S CA 0.996 58.832 58.200 -0.607 0.000 0.957 8 S CB -0.491 61.930 63.200 -1.298 0.000 0.773 8 S HN 0.839 nan 8.310 nan 0.000 0.507 9 G N 1.193 109.894 108.800 -0.166 0.000 2.245 9 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.264 9 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.264 9 G C 0.099 174.951 174.900 -0.080 0.000 0.985 9 G CA 0.420 45.467 45.100 -0.088 0.000 0.625 9 G HN 0.636 nan 8.290 nan 0.000 0.536 10 K N 0.979 121.310 120.400 -0.114 0.000 2.527 10 K HA 0.320 4.640 4.320 -0.000 0.000 0.278 10 K C 0.963 177.535 176.600 -0.046 0.000 0.981 10 K CA 0.954 57.195 56.287 -0.076 0.000 1.009 10 K CB 0.188 32.638 32.500 -0.084 0.000 0.895 10 K HN 0.767 nan 8.250 nan 0.000 0.493 11 R N 1.663 122.141 120.500 -0.036 0.000 2.734 11 R HA 0.427 4.767 4.340 -0.000 0.000 0.271 11 R C -3.033 173.234 176.300 -0.055 0.000 1.021 11 R CA -2.048 54.035 56.100 -0.029 0.000 0.893 11 R CB 0.550 30.833 30.300 -0.028 0.000 1.244 11 R HN 0.331 nan 8.270 nan 0.000 0.464 12 P HA 0.032 nan 4.420 nan 0.000 0.266 12 P C -0.326 176.870 177.300 -0.173 0.000 1.193 12 P CA 0.182 63.151 63.100 -0.217 0.000 0.770 12 P CB 0.616 32.080 31.700 -0.394 0.000 0.836 13 I N -0.907 119.553 120.570 -0.182 0.000 3.145 13 I HA 0.566 4.736 4.170 -0.000 0.000 0.313 13 I C -0.936 175.108 176.117 -0.122 0.000 1.122 13 I CA -1.515 59.713 61.300 -0.120 0.000 0.987 13 I CB 2.237 40.191 38.000 -0.076 0.000 1.236 13 I HN -0.034 nan 8.210 nan 0.000 0.453 14 V N 3.002 122.866 119.914 -0.082 0.000 2.509 14 V HA 0.830 4.950 4.120 -0.000 0.000 0.284 14 V C 0.494 176.560 176.094 -0.046 0.000 1.047 14 V CA 0.118 62.378 62.300 -0.065 0.000 0.952 14 V CB 0.736 32.530 31.823 -0.048 0.000 0.988 14 V HN 0.987 nan 8.190 nan 0.000 0.469 15 A N 4.342 127.140 122.820 -0.038 0.000 2.566 15 A HA 0.786 5.106 4.320 -0.000 0.000 0.292 15 A C -0.892 176.684 177.584 -0.014 0.000 1.112 15 A CA -0.865 51.158 52.037 -0.023 0.000 0.707 15 A CB 1.603 20.591 19.000 -0.019 0.000 1.302 15 A HN 0.663 nan 8.150 nan 0.000 0.409 16 N N 0.461 119.156 118.700 -0.008 0.000 2.417 16 N HA 0.477 5.217 4.740 -0.000 0.000 0.300 16 N C -0.888 174.623 175.510 0.000 0.000 1.102 16 N CA -0.189 52.859 53.050 -0.004 0.000 0.886 16 N CB 1.874 40.359 38.487 -0.004 0.000 1.203 16 N HN 0.510 nan 8.380 nan 0.000 0.496 17 S N 2.334 118.035 115.700 0.003 0.000 2.512 17 S HA 0.428 4.898 4.470 -0.000 0.000 0.291 17 S C -0.178 174.425 174.600 0.004 0.000 1.151 17 S CA -0.737 57.467 58.200 0.006 0.000 1.120 17 S CB -0.736 62.469 63.200 0.009 0.000 1.029 17 S HN 0.363 nan 8.310 nan 0.000 0.485 18 I N 4.608 125.180 120.570 0.004 0.000 2.352 18 I HA 0.254 4.424 4.170 -0.000 0.000 0.290 18 I C 0.202 176.322 176.117 0.004 0.000 1.036 18 I CA -0.500 60.802 61.300 0.003 0.000 1.336 18 I CB 0.908 38.910 38.000 0.002 0.000 1.407 18 I HN 0.392 nan 8.210 nan 0.000 0.497 19 Q N 7.388 127.190 119.800 0.004 0.000 2.331 19 Q HA 0.477 4.817 4.340 -0.000 0.000 0.257 19 Q C -0.585 175.417 176.000 0.003 0.000 0.957 19 Q CA -0.298 55.507 55.803 0.004 0.000 0.923 19 Q CB 1.979 30.720 28.738 0.004 0.000 1.212 19 Q HN 0.598 nan 8.270 nan 0.000 0.443 20 R N 1.500 122.002 120.500 0.003 0.000 2.873 20 R HA 0.712 5.052 4.340 -0.000 0.000 0.264 20 R C -0.262 176.040 176.300 0.003 0.000 1.026 20 R CA -0.783 55.318 56.100 0.003 0.000 1.002 20 R CB 2.019 32.320 30.300 0.003 0.000 1.174 20 R HN 0.390 nan 8.270 nan 0.000 0.488 21 R N 0.046 120.548 120.500 0.002 0.000 2.566 21 R HA 0.580 4.920 4.340 -0.000 0.000 0.271 21 R C -1.221 175.080 176.300 0.002 0.000 1.071 21 R CA -0.827 55.275 56.100 0.002 0.000 0.915 21 R CB 2.498 32.799 30.300 0.002 0.000 1.228 21 R HN 0.900 nan 8.270 nan 0.000 0.449 22 G N 2.244 111.045 108.800 0.002 0.000 2.697 22 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.684 22 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.684 22 G C -1.138 173.763 174.900 0.002 0.000 1.274 22 G CA -1.077 44.024 45.100 0.002 0.000 0.806 22 G HN 0.422 nan 8.290 nan 0.000 0.644 23 K N 0.875 121.276 120.400 0.001 0.000 2.484 23 K HA 0.444 4.764 4.320 -0.000 0.000 0.280 23 K C 1.364 177.965 176.600 0.001 0.000 1.013 23 K CA 0.487 56.775 56.287 0.001 0.000 1.029 23 K CB 0.647 33.148 32.500 0.001 0.000 0.902 23 K HN 1.132 nan 8.250 nan 0.000 0.481 24 A N 3.244 126.065 122.820 0.001 0.000 2.482 24 A HA -0.069 4.251 4.320 -0.000 0.000 0.249 24 A C 1.058 178.643 177.584 0.001 0.000 1.114 24 A CA 0.472 52.510 52.037 0.001 0.000 0.797 24 A CB 0.209 19.209 19.000 0.001 0.000 1.067 24 A HN 0.924 nan 8.150 nan 0.000 0.514 25 K N -0.711 119.690 120.400 0.001 0.000 2.352 25 K HA 0.041 4.361 4.320 -0.000 0.000 0.194 25 K C 1.868 178.468 176.600 0.001 0.000 1.038 25 K CA 0.549 56.837 56.287 0.001 0.000 1.023 25 K CB -0.041 32.460 32.500 0.001 0.000 0.840 25 K HN 0.681 nan 8.250 nan 0.000 0.519 26 R N 0.616 121.117 120.500 0.001 0.000 2.371 26 R HA -0.195 4.145 4.340 -0.000 0.000 0.226 26 R C -0.243 176.058 176.300 0.001 0.000 1.132 26 R CA 1.929 58.029 56.100 0.001 0.000 1.027 26 R CB 0.055 30.356 30.300 0.001 0.000 0.848 26 R HN 0.346 nan 8.270 nan 0.000 0.479 27 E N -3.869 116.331 120.200 0.001 0.000 2.267 27 E HA 0.259 4.609 4.350 -0.000 0.000 0.110 27 E C 0.948 177.549 176.600 0.001 0.000 1.938 27 E CA -0.321 56.080 56.400 0.001 0.000 1.137 27 E CB -0.867 28.834 29.700 0.001 0.000 1.617 27 E HN -0.109 nan 8.360 nan 0.000 0.744 28 G N 0.415 109.216 108.800 0.001 0.000 3.898 28 G HA2 0.063 4.023 3.960 -0.000 0.000 0.267 28 G HA3 0.063 4.023 3.960 -0.000 0.000 0.267 28 G C 0.811 175.711 174.900 0.001 0.000 0.909 28 G CA 2.314 47.415 45.100 0.001 0.000 0.790 28 G HN 1.302 nan 8.290 nan 0.000 1.411 29 G N -4.324 104.476 108.800 0.001 0.000 2.349 29 G HA2 0.532 4.492 3.960 -0.000 0.000 0.294 29 G HA3 0.532 4.492 3.960 -0.000 0.000 0.294 29 G C 0.762 175.663 174.900 0.001 0.000 1.380 29 G CA 1.535 46.635 45.100 0.001 0.000 0.811 29 G HN 2.051 nan 8.290 nan 0.000 0.519 30 V N -3.002 116.912 119.914 0.001 0.000 0.484 30 V HA 0.041 4.161 4.120 -0.000 0.000 0.092 30 V C 1.933 178.027 176.094 0.001 0.000 2.409 30 V CA 2.791 65.092 62.300 0.001 0.000 3.648 30 V CB -1.795 30.028 31.823 0.001 0.000 0.935 30 V HN 3.146 nan 8.190 nan 0.000 0.977 31 G N -1.300 107.501 108.800 0.001 0.000 2.381 31 G HA2 0.320 4.280 3.960 -0.000 0.000 0.672 31 G HA3 0.320 4.280 3.960 -0.000 0.000 0.672 31 G C -0.938 173.963 174.900 0.001 0.000 1.324 31 G CA -0.288 44.812 45.100 0.001 0.000 0.975 31 G HN 0.690 nan 8.290 nan 0.000 0.593 32 K N 0.177 120.577 120.400 0.001 0.000 2.102 32 K HA 0.632 4.952 4.320 -0.000 0.000 0.244 32 K C -0.090 176.511 176.600 0.001 0.000 1.021 32 K CA -0.251 56.037 56.287 0.001 0.000 0.913 32 K CB 0.989 33.490 32.500 0.001 0.000 1.062 32 K HN 0.506 nan 8.250 nan 0.000 0.485 33 K N 1.152 121.553 120.400 0.001 0.000 2.501 33 K HA 0.244 4.564 4.320 -0.000 0.000 0.252 33 K C -1.040 175.561 176.600 0.002 0.000 0.934 33 K CA -0.569 55.719 56.287 0.001 0.000 0.797 33 K CB 1.985 34.485 32.500 0.001 0.000 1.270 33 K HN 0.446 nan 8.250 nan 0.000 0.431 34 T N 1.593 116.148 114.554 0.001 0.000 2.739 34 T HA 0.048 4.398 4.350 -0.000 0.000 0.298 34 T C 1.327 176.028 174.700 0.002 0.000 0.929 34 T CA 0.009 62.110 62.100 0.002 0.000 1.014 34 T CB 0.939 69.808 68.868 0.001 0.000 0.914 34 T HN 0.571 nan 8.240 nan 0.000 0.509 35 T N 2.572 117.128 114.554 0.002 0.000 2.857 35 T HA 0.281 4.631 4.350 -0.000 0.000 0.266 35 T C 0.872 175.573 174.700 0.002 0.000 1.048 35 T CA 1.020 63.121 62.100 0.002 0.000 1.139 35 T CB -0.280 68.590 68.868 0.003 0.000 0.874 35 T HN 0.855 nan 8.240 nan 0.000 0.455 36 G N 0.020 108.822 108.800 0.002 0.000 2.596 36 G HA2 0.506 4.466 3.960 -0.000 0.000 0.296 36 G HA3 0.506 4.466 3.960 -0.000 0.000 0.296 36 G C -1.609 173.292 174.900 0.002 0.000 1.513 36 G CA -0.834 44.268 45.100 0.002 0.000 0.851 36 G HN 0.312 nan 8.290 nan 0.000 0.548 37 I N 0.828 121.400 120.570 0.002 0.000 2.562 37 I HA 0.684 4.854 4.170 -0.000 0.000 0.301 37 I C -0.033 176.085 176.117 0.002 0.000 1.003 37 I CA -0.782 60.519 61.300 0.002 0.000 1.127 37 I CB 2.204 40.204 38.000 0.000 0.000 1.304 37 I HN 0.445 nan 8.210 nan 0.000 0.446 38 S N 3.345 119.047 115.700 0.002 0.000 2.541 38 S HA 0.411 4.881 4.470 -0.000 0.000 0.271 38 S C -0.897 173.703 174.600 0.001 0.000 1.133 38 S CA -0.860 57.342 58.200 0.003 0.000 0.876 38 S CB 2.278 65.481 63.200 0.005 0.000 1.105 38 S HN 0.370 nan 8.310 nan 0.000 0.470 39 K N 1.632 122.032 120.400 -0.000 0.000 2.249 39 K HA 0.658 4.978 4.320 -0.000 0.000 0.280 39 K C -0.322 176.278 176.600 -0.001 0.000 1.033 39 K CA -0.285 55.999 56.287 -0.004 0.000 0.946 39 K CB 0.403 32.899 32.500 -0.007 0.000 1.005 39 K HN 0.673 nan 8.250 nan 0.000 0.469 40 R N 1.027 121.523 120.500 -0.006 0.000 2.692 40 R HA 0.493 4.833 4.340 -0.000 0.000 0.269 40 R C -1.059 175.225 176.300 -0.027 0.000 1.030 40 R CA -0.884 55.216 56.100 0.001 0.000 0.882 40 R CB 0.534 30.844 30.300 0.017 0.000 1.250 40 R HN 0.461 nan 8.270 nan 0.000 0.465 41 R N 0.583 121.059 120.500 -0.041 0.000 2.607 41 R HA 0.493 4.833 4.340 -0.000 0.000 0.261 41 R C -0.547 175.681 176.300 -0.121 0.000 1.051 41 R CA -1.005 55.002 56.100 -0.155 0.000 1.110 41 R CB 1.087 31.175 30.300 -0.353 0.000 1.158 41 R HN 0.590 nan 8.270 nan 0.000 0.543 42 Q N 1.391 121.066 119.800 -0.207 0.000 2.337 42 Q HA 0.248 4.588 4.340 -0.000 0.000 0.260 42 Q C -1.444 174.473 176.000 -0.137 0.000 0.982 42 Q CA -0.397 55.360 55.803 -0.077 0.000 0.734 42 Q CB 1.690 30.404 28.738 -0.040 0.000 1.272 42 Q HN 0.458 nan 8.270 nan 0.000 0.461 43 Y N 1.500 121.802 120.300 0.003 0.000 2.298 43 Y HA 0.342 4.892 4.550 0.000 0.000 0.329 43 Y C -1.707 174.194 175.900 0.003 0.000 1.293 43 Y CA -1.888 56.213 58.100 0.002 0.000 1.388 43 Y CB 0.117 38.580 38.460 0.003 0.000 1.309 43 Y HN 0.425 nan 8.280 nan 0.000 0.544 44 P HA 0.127 nan 4.420 nan 0.000 0.284 44 P C -0.594 176.764 177.300 0.097 0.000 1.253 44 P CA -0.648 62.506 63.100 0.089 0.000 0.800 44 P CB 0.490 32.223 31.700 0.056 0.000 0.961 45 N N 3.399 122.143 118.700 0.072 0.000 3.210 45 N HA 0.034 4.774 4.740 -0.000 0.000 0.314 45 N C 0.061 175.604 175.510 0.055 0.000 1.291 45 N CA -0.397 52.690 53.050 0.061 0.000 1.202 45 N CB -0.240 38.279 38.487 0.053 0.000 1.475 45 N HN 0.290 nan 8.380 nan 0.000 0.554 46 L N -1.319 119.937 121.223 0.056 0.000 2.418 46 L HA 0.431 4.771 4.340 -0.000 0.000 0.265 46 L C -0.157 176.741 176.870 0.046 0.000 1.143 46 L CA -0.241 54.630 54.840 0.051 0.000 0.809 46 L CB 1.048 43.135 42.059 0.047 0.000 1.124 46 L HN 0.247 nan 8.230 nan 0.000 0.456 47 Q N 1.553 121.385 119.800 0.053 0.000 3.317 47 Q HA 0.590 4.930 4.340 -0.000 0.000 0.322 47 Q C -1.034 175.002 176.000 0.061 0.000 0.945 47 Q CA -0.792 55.041 55.803 0.050 0.000 0.793 47 Q CB 0.944 29.715 28.738 0.055 0.000 2.225 47 Q HN 0.607 nan 8.270 nan 0.000 0.392 48 K N -0.029 120.410 120.400 0.065 0.000 2.464 48 K HA 0.675 4.995 4.320 -0.000 0.000 0.253 48 K C -1.433 175.222 176.600 0.092 0.000 0.933 48 K CA -0.461 55.870 56.287 0.074 0.000 0.801 48 K CB 2.593 35.121 32.500 0.046 0.000 1.271 48 K HN 0.182 nan 8.250 nan 0.000 0.430 49 V N 2.633 122.619 119.914 0.120 0.000 2.462 49 V HA 0.427 4.547 4.120 -0.000 0.000 0.288 49 V C -0.691 175.464 176.094 0.102 0.000 1.020 49 V CA -0.903 61.471 62.300 0.124 0.000 0.857 49 V CB 1.315 33.215 31.823 0.127 0.000 1.013 49 V HN 0.606 nan 8.190 nan 0.000 0.431 50 R N 2.613 123.147 120.500 0.057 0.000 2.404 50 R HA 0.855 5.195 4.340 -0.000 0.000 0.291 50 R C -0.924 175.388 176.300 0.020 0.000 1.025 50 R CA -0.674 55.432 56.100 0.011 0.000 0.991 50 R CB 2.245 32.547 30.300 0.003 0.000 1.053 50 R HN 0.454 nan 8.270 nan 0.000 0.479 51 V N 3.677 123.588 119.914 -0.006 0.000 2.809 51 V HA 0.151 4.271 4.120 -0.000 0.000 0.290 51 V C 0.456 176.550 176.094 -0.001 0.000 1.305 51 V CA -0.796 61.505 62.300 0.003 0.000 0.939 51 V CB 1.659 33.440 31.823 -0.071 0.000 1.081 51 V HN 0.755 nan 8.190 nan 0.000 0.439 52 R N 3.443 123.952 120.500 0.014 0.000 2.383 52 R HA -0.149 4.191 4.340 -0.000 0.000 0.213 52 R C 0.910 177.212 176.300 0.004 0.000 1.056 52 R CA 2.076 58.181 56.100 0.009 0.000 0.805 52 R CB -0.952 29.360 30.300 0.021 0.000 0.844 52 R HN 1.543 nan 8.270 nan 0.000 0.417 53 V N 0.519 120.444 119.914 0.018 0.000 5.673 53 V HA -0.164 3.956 4.120 -0.000 0.000 0.301 53 V C 0.622 176.723 176.094 0.011 0.000 0.635 53 V CA 1.200 63.513 62.300 0.021 0.000 1.074 53 V CB -2.409 29.431 31.823 0.029 0.000 1.240 53 V HN 1.037 nan 8.190 nan 0.000 0.467 54 A N 1.973 124.800 122.820 0.012 0.000 5.785 54 A HA 0.142 4.462 4.320 -0.000 0.000 0.248 54 A C 1.473 179.058 177.584 0.002 0.000 2.271 54 A CA 0.915 52.956 52.037 0.007 0.000 0.708 54 A CB -1.619 17.385 19.000 0.006 0.000 0.990 54 A HN 2.387 nan 8.150 nan 0.000 0.343 55 G N -0.994 107.805 108.800 -0.002 0.000 3.094 55 G HA2 0.368 4.328 3.960 -0.000 0.000 0.208 55 G HA3 0.368 4.328 3.960 -0.000 0.000 0.208 55 G C 0.499 175.392 174.900 -0.011 0.000 1.189 55 G CA 1.659 46.756 45.100 -0.005 0.000 0.856 55 G HN 0.758 nan 8.290 nan 0.000 0.510 56 Q N -1.556 118.234 119.800 -0.015 0.000 3.093 56 Q HA 0.372 4.712 4.340 -0.000 0.000 0.330 56 Q C 0.164 176.146 176.000 -0.030 0.000 0.947 56 Q CA -0.698 55.089 55.803 -0.027 0.000 0.801 56 Q CB 0.901 29.616 28.738 -0.038 0.000 1.470 56 Q HN 0.252 nan 8.270 nan 0.000 0.498 57 E N 0.121 120.293 120.200 -0.047 0.000 2.354 57 E HA 0.194 4.544 4.350 -0.000 0.000 0.203 57 E C 0.194 176.737 176.600 -0.095 0.000 0.841 57 E CA 0.180 56.550 56.400 -0.051 0.000 1.046 57 E CB 0.850 30.525 29.700 -0.041 0.000 1.040 57 E HN 0.595 nan 8.360 nan 0.000 0.504 58 I N 2.035 122.522 120.570 -0.137 0.000 7.703 58 I HA -0.218 3.952 4.170 -0.000 0.000 0.126 58 I C -0.712 175.203 176.117 -0.335 0.000 1.619 58 I CA 0.850 61.996 61.300 -0.256 0.000 2.323 58 I CB -0.492 37.319 38.000 -0.315 0.000 3.283 58 I HN 0.170 nan 8.210 nan 0.000 0.248 59 T N 4.808 119.143 114.554 -0.365 0.000 2.895 59 T HA 0.783 5.133 4.350 -0.000 0.000 0.283 59 T C -0.640 173.800 174.700 -0.434 0.000 1.014 59 T CA -0.608 61.320 62.100 -0.287 0.000 1.037 59 T CB 1.538 70.325 68.868 -0.136 0.000 1.006 59 T HN 0.506 nan 8.240 nan 0.000 0.468 60 F N 1.570 121.500 119.950 -0.033 0.000 2.460 60 F HA 0.501 5.028 4.527 0.000 0.000 0.341 60 F C 0.609 176.401 175.800 -0.013 0.000 1.130 60 F CA -1.182 56.801 58.000 -0.029 0.000 0.962 60 F CB 1.885 40.857 39.000 -0.047 0.000 1.171 60 F HN 0.412 nan 8.300 nan 0.000 0.436 61 R N 3.846 124.460 120.500 0.190 0.000 2.230 61 R HA 0.591 4.931 4.340 -0.000 0.000 0.337 61 R C -1.528 174.840 176.300 0.114 0.000 1.063 61 R CA -0.125 56.042 56.100 0.113 0.000 0.935 61 R CB 0.962 31.303 30.300 0.068 0.000 1.121 61 R HN 0.591 nan 8.270 nan 0.000 0.486 62 V N 2.780 122.751 119.914 0.097 0.000 3.007 62 V HA 0.621 4.742 4.120 -0.000 0.000 0.311 62 V C -0.401 175.726 176.094 0.055 0.000 1.120 62 V CA -0.744 61.592 62.300 0.060 0.000 0.980 62 V CB 2.129 33.977 31.823 0.042 0.000 1.033 62 V HN 0.902 nan 8.190 nan 0.000 0.429 63 A N 3.535 126.372 122.820 0.028 0.000 2.536 63 A HA 0.552 4.872 4.320 -0.000 0.000 0.234 63 A C 1.559 179.200 177.584 0.095 0.000 1.076 63 A CA 0.791 52.855 52.037 0.046 0.000 0.769 63 A CB 0.068 19.068 19.000 0.001 0.000 1.020 63 A HN 1.969 nan 8.150 nan 0.000 0.508 64 A N 1.037 123.910 122.820 0.088 0.000 1.845 64 A HA -0.034 4.286 4.320 -0.000 0.000 0.215 64 A C 2.146 179.788 177.584 0.098 0.000 1.195 64 A CA 2.146 54.234 52.037 0.085 0.000 0.616 64 A CB -1.214 17.825 19.000 0.064 0.000 0.832 64 A HN 1.849 nan 8.150 nan 0.000 0.443 65 S N -1.793 113.976 115.700 0.116 0.000 2.881 65 S HA 0.041 4.511 4.470 -0.000 0.000 0.228 65 S C 0.777 175.421 174.600 0.072 0.000 0.965 65 S CA 1.051 59.306 58.200 0.092 0.000 0.998 65 S CB -0.564 62.691 63.200 0.091 0.000 0.795 65 S HN 0.657 nan 8.310 nan 0.000 0.518 66 H N -0.695 118.383 119.070 0.013 0.000 3.643 66 H HA 0.457 5.013 4.556 -0.000 0.000 0.256 66 H C 1.466 176.798 175.328 0.008 0.000 1.107 66 H CA -0.112 55.937 56.048 0.001 0.000 1.175 66 H CB 0.070 29.825 29.762 -0.012 0.000 1.519 66 H HN 0.247 nan 8.280 nan 0.000 0.565 67 I N 2.166 122.811 120.570 0.125 0.000 2.121 67 I HA -0.299 3.871 4.170 -0.000 0.000 0.243 67 I C -0.490 175.723 176.117 0.160 0.000 1.047 67 I CA 1.771 63.148 61.300 0.128 0.000 1.308 67 I CB -1.304 36.781 38.000 0.142 0.000 1.015 67 I HN 0.279 nan 8.210 nan 0.000 0.410 68 P HA -0.245 nan 4.420 nan 0.000 0.216 68 P C 1.476 178.838 177.300 0.103 0.000 1.157 68 P CA 1.875 65.045 63.100 0.116 0.000 0.880 68 P CB -0.096 31.611 31.700 0.012 0.000 0.791 69 K N 0.281 120.686 120.400 0.009 0.000 2.113 69 K HA -0.108 4.212 4.320 -0.000 0.000 0.208 69 K C 2.028 178.600 176.600 -0.047 0.000 1.047 69 K CA 1.170 57.443 56.287 -0.025 0.000 0.928 69 K CB -1.284 31.187 32.500 -0.048 0.000 0.716 69 K HN -0.082 nan 8.250 nan 0.000 0.446 70 V N 0.193 120.056 119.914 -0.084 0.000 2.324 70 V HA -0.290 3.830 4.120 -0.000 0.000 0.250 70 V C 1.869 177.813 176.094 -0.251 0.000 1.060 70 V CA 1.990 64.120 62.300 -0.284 0.000 1.042 70 V CB -0.681 30.927 31.823 -0.357 0.000 0.650 70 V HN 0.285 nan 8.190 nan 0.000 0.450 71 Y N -0.234 120.031 120.300 -0.058 0.000 2.220 71 Y HA -0.072 4.478 4.550 -0.000 0.000 0.291 71 Y C 2.542 178.427 175.900 -0.026 0.000 1.129 71 Y CA 1.341 59.428 58.100 -0.022 0.000 1.161 71 Y CB -0.170 38.285 38.460 -0.009 0.000 0.997 71 Y HN 0.151 nan 8.280 nan 0.000 0.522 72 E N 0.376 120.642 120.200 0.110 0.000 2.533 72 E HA -0.140 4.210 4.350 -0.000 0.000 0.203 72 E C 1.252 177.857 176.600 0.009 0.000 1.101 72 E CA 0.438 56.867 56.400 0.049 0.000 0.894 72 E CB -0.165 29.549 29.700 0.023 0.000 0.843 72 E HN 0.415 nan 8.360 nan 0.000 0.552 73 L N -1.154 120.057 121.223 -0.020 0.000 2.577 73 L HA 0.042 4.382 4.340 -0.000 0.000 0.225 73 L C 1.863 178.721 176.870 -0.019 0.000 1.053 73 L CA 0.357 55.171 54.840 -0.044 0.000 0.866 73 L CB 0.456 42.444 42.059 -0.120 0.000 1.132 73 L HN -0.122 nan 8.230 nan 0.000 0.486 74 V N -0.313 119.591 119.914 -0.017 0.000 3.217 74 V HA -0.090 4.030 4.120 -0.000 0.000 0.264 74 V C 2.199 178.314 176.094 0.035 0.000 1.135 74 V CA 1.263 63.571 62.300 0.013 0.000 1.142 74 V CB -0.109 31.713 31.823 -0.001 0.000 0.754 74 V HN 0.416 nan 8.190 nan 0.000 0.484 75 E N 0.867 121.090 120.200 0.038 0.000 2.065 75 E HA -0.039 4.311 4.350 -0.000 0.000 0.191 75 E C 2.365 178.981 176.600 0.025 0.000 0.960 75 E CA 0.869 57.293 56.400 0.039 0.000 0.824 75 E CB -0.199 29.529 29.700 0.046 0.000 0.793 75 E HN 0.298 nan 8.360 nan 0.000 0.459 76 R N 0.570 121.081 120.500 0.018 0.000 2.170 76 R HA -0.111 4.229 4.340 -0.000 0.000 0.242 76 R C 2.119 178.427 176.300 0.014 0.000 1.145 76 R CA 0.892 56.999 56.100 0.012 0.000 0.984 76 R CB -0.482 29.821 30.300 0.006 0.000 0.869 76 R HN 0.246 nan 8.270 nan 0.000 0.455 77 A N 1.697 124.528 122.820 0.017 0.000 1.834 77 A HA -0.275 4.045 4.320 -0.000 0.000 0.216 77 A C 1.941 179.537 177.584 0.020 0.000 1.203 77 A CA 1.850 53.900 52.037 0.021 0.000 0.621 77 A CB -0.598 18.419 19.000 0.029 0.000 0.841 77 A HN 0.211 nan 8.150 nan 0.000 0.446 78 K N -1.157 119.256 120.400 0.022 0.000 2.528 78 K HA -0.269 4.051 4.320 -0.000 0.000 0.204 78 K C 1.128 177.737 176.600 0.016 0.000 0.852 78 K CA 2.103 58.402 56.287 0.020 0.000 0.955 78 K CB -1.083 31.430 32.500 0.021 0.000 1.245 78 K HN 0.550 nan 8.250 nan 0.000 0.546 79 G N 0.847 109.656 108.800 0.014 0.000 3.003 79 G HA2 0.325 4.285 3.960 -0.000 0.000 0.266 79 G HA3 0.325 4.285 3.960 -0.000 0.000 0.266 79 G C -0.775 174.132 174.900 0.011 0.000 0.755 79 G CA 0.019 45.126 45.100 0.012 0.000 2.061 79 G HN 0.271 nan 8.290 nan 0.000 0.599 80 L N -0.658 120.572 121.223 0.012 0.000 2.940 80 L HA 0.377 4.717 4.340 -0.000 0.000 0.247 80 L C -1.099 175.778 176.870 0.011 0.000 0.970 80 L CA -1.020 53.827 54.840 0.011 0.000 1.003 80 L CB 1.731 43.797 42.059 0.013 0.000 1.552 80 L HN 0.184 nan 8.230 nan 0.000 0.432 81 K N 4.962 125.368 120.400 0.009 0.000 2.248 81 K HA 0.642 4.962 4.320 -0.000 0.000 0.281 81 K C -1.445 175.160 176.600 0.008 0.000 1.054 81 K CA -0.564 55.728 56.287 0.008 0.000 0.903 81 K CB 0.636 33.140 32.500 0.006 0.000 1.077 81 K HN 0.453 nan 8.250 nan 0.000 0.474 82 L N 2.062 123.290 121.223 0.008 0.000 2.504 82 L HA 0.569 4.909 4.340 -0.000 0.000 0.265 82 L C -1.093 175.779 176.870 0.004 0.000 0.975 82 L CA -0.800 54.044 54.840 0.007 0.000 0.864 82 L CB 0.641 42.706 42.059 0.010 0.000 1.212 82 L HN 0.587 nan 8.230 nan 0.000 0.416 83 E N 1.376 121.577 120.200 0.001 0.000 2.419 83 E HA 0.883 5.233 4.350 -0.000 0.000 0.222 83 E C -0.052 176.546 176.600 -0.003 0.000 0.826 83 E CA -0.026 56.374 56.400 -0.001 0.000 0.903 83 E CB 0.270 29.970 29.700 -0.000 0.000 1.838 83 E HN 0.938 nan 8.360 nan 0.000 0.403 84 G N -0.031 108.767 108.800 -0.004 0.000 2.856 84 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.674 84 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.674 84 G C -0.544 174.352 174.900 -0.008 0.000 1.519 84 G CA -0.341 44.756 45.100 -0.005 0.000 0.940 84 G HN 0.370 nan 8.290 nan 0.000 0.564 85 L N 1.354 122.572 121.223 -0.009 0.000 2.652 85 L HA 0.327 4.668 4.340 -0.000 0.000 0.284 85 L C 1.126 177.988 176.870 -0.013 0.000 1.204 85 L CA 0.859 55.692 54.840 -0.012 0.000 1.105 85 L CB -0.531 41.522 42.059 -0.011 0.000 1.393 85 L HN 0.890 nan 8.230 nan 0.000 0.452 86 S N 0.195 115.886 115.700 -0.016 0.000 2.612 86 S HA 0.229 4.699 4.470 -0.000 0.000 0.203 86 S C -1.714 172.871 174.600 -0.025 0.000 0.965 86 S CA -0.664 57.526 58.200 -0.017 0.000 1.157 86 S CB 0.721 63.914 63.200 -0.010 0.000 1.526 86 S HN 0.323 nan 8.310 nan 0.000 0.423 87 P HA -0.077 nan 4.420 nan 0.000 0.221 87 P C 1.258 178.517 177.300 -0.068 0.000 1.150 87 P CA 0.857 63.926 63.100 -0.052 0.000 0.800 87 P CB 0.248 31.914 31.700 -0.057 0.000 0.787 88 K N 0.614 120.981 120.400 -0.055 0.000 2.103 88 K HA -0.109 4.211 4.320 -0.000 0.000 0.204 88 K C 2.036 178.615 176.600 -0.035 0.000 1.052 88 K CA 1.163 57.417 56.287 -0.054 0.000 0.945 88 K CB -0.047 32.430 32.500 -0.038 0.000 0.722 88 K HN 0.053 nan 8.250 nan 0.000 0.443 89 E N 0.733 120.920 120.200 -0.022 0.000 2.107 89 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 89 E C 2.032 178.632 176.600 0.000 0.000 0.982 89 E CA 0.765 57.161 56.400 -0.007 0.000 0.809 89 E CB 0.012 29.709 29.700 -0.005 0.000 0.756 89 E HN 0.237 nan 8.360 nan 0.000 0.459 90 I N 1.777 122.342 120.570 -0.009 0.000 2.087 90 I HA -0.361 3.809 4.170 -0.000 0.000 0.240 90 I C 2.483 178.617 176.117 0.028 0.000 1.054 90 I CA 1.671 62.973 61.300 0.003 0.000 1.311 90 I CB -0.917 37.073 38.000 -0.016 0.000 1.024 90 I HN 0.125 nan 8.210 nan 0.000 0.402 91 K N 1.215 121.616 120.400 0.000 0.000 2.001 91 K HA -0.302 4.018 4.320 -0.000 0.000 0.214 91 K C 2.147 178.804 176.600 0.095 0.000 1.050 91 K CA 2.535 58.853 56.287 0.053 0.000 0.934 91 K CB -0.154 32.300 32.500 -0.077 0.000 0.718 91 K HN 0.106 nan 8.250 nan 0.000 0.443 92 K N 1.073 121.499 120.400 0.044 0.000 2.032 92 K HA -0.245 4.075 4.320 -0.000 0.000 0.218 92 K C 1.812 178.439 176.600 0.045 0.000 1.054 92 K CA 2.316 58.627 56.287 0.040 0.000 0.941 92 K CB -0.368 32.142 32.500 0.018 0.000 0.720 92 K HN 0.172 nan 8.250 nan 0.000 0.449 93 E N 0.914 121.138 120.200 0.039 0.000 2.023 93 E HA -0.112 4.238 4.350 -0.000 0.000 0.196 93 E C 0.629 177.256 176.600 0.045 0.000 1.003 93 E CA 0.924 57.345 56.400 0.035 0.000 0.809 93 E CB -0.615 29.102 29.700 0.028 0.000 0.755 93 E HN 0.436 nan 8.360 nan 0.000 0.449 94 L N 3.245 124.508 121.223 0.067 0.000 2.825 94 L HA -0.162 4.178 4.340 -0.000 0.000 0.278 94 L C 1.460 178.360 176.870 0.049 0.000 1.125 94 L CA -0.368 54.512 54.840 0.066 0.000 1.023 94 L CB -0.293 41.840 42.059 0.124 0.000 1.377 94 L HN 0.118 nan 8.230 nan 0.000 0.471 95 L N 2.153 123.391 121.223 0.025 0.000 2.987 95 L HA -0.438 3.902 4.340 -0.000 0.000 0.223 95 L C 1.002 177.888 176.870 0.026 0.000 3.284 95 L CA 2.957 57.807 54.840 0.016 0.000 0.687 95 L CB -1.714 40.346 42.059 0.002 0.000 2.450 95 L HN 0.943 nan 8.230 nan 0.000 0.386 96 K N 0.000 120.415 120.400 0.025 0.000 2.780 96 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 96 K CA 0.000 nan 56.287 nan 0.000 0.838 96 K CB 0.000 nan 32.500 nan 0.000 1.064 96 K HN 0.000 nan 8.250 nan 0.000 0.543