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 1q82_1_M DATA FIRST_RESID 1 DATA SEQUENCE TSKKKRQRGS RTHGGGSHKN RRGAGHRGGR GDAGRDKHEF HNHEPLGKSG DATA SEQUENCE FKRPQKVQEE AATIDVREID ENVTLLAADD VAEXXXXXFR VDVRDVVEEA DATA SEQUENCE DDADYVKVLG AGQVRHELTL IADDFSEGAR EKVEGAGGSV ELTDLGEERQ 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.697 174.700 -0.006 0.000 1.109 1 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 1 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 2 S N 2.073 117.771 115.700 -0.004 0.000 2.669 2 S HA 0.502 4.972 4.470 -0.000 0.000 0.270 2 S C 1.449 176.044 174.600 -0.008 0.000 1.225 2 S CA -0.833 57.365 58.200 -0.004 0.000 0.991 2 S CB 1.734 64.934 63.200 0.001 0.000 0.987 2 S HN 0.776 nan 8.310 nan 0.000 0.552 3 K N 1.024 121.419 120.400 -0.007 0.000 1.991 3 K HA -0.151 4.169 4.320 -0.000 0.000 0.212 3 K C 2.056 178.645 176.600 -0.020 0.000 1.049 3 K CA 1.561 57.840 56.287 -0.014 0.000 0.932 3 K CB -0.409 32.087 32.500 -0.007 0.000 0.717 3 K HN 0.643 nan 8.250 nan 0.000 0.441 4 K N 0.613 121.012 120.400 -0.003 0.000 2.059 4 K HA -0.241 4.079 4.320 -0.000 0.000 0.212 4 K C 2.130 178.726 176.600 -0.007 0.000 1.050 4 K CA 1.908 58.200 56.287 0.009 0.000 0.927 4 K CB -0.195 32.324 32.500 0.033 0.000 0.714 4 K HN -0.018 nan 8.250 nan 0.000 0.447 5 K N 1.378 121.776 120.400 -0.004 0.000 2.286 5 K HA -0.139 4.181 4.320 -0.000 0.000 0.203 5 K C 1.474 178.059 176.600 -0.025 0.000 1.045 5 K CA 1.433 57.716 56.287 -0.006 0.000 0.935 5 K CB -0.006 32.492 32.500 -0.004 0.000 0.737 5 K HN 0.083 nan 8.250 nan 0.000 0.460 6 R N -0.482 119.992 120.500 -0.042 0.000 2.317 6 R HA 0.088 4.428 4.340 -0.000 0.000 0.208 6 R C 1.358 177.591 176.300 -0.111 0.000 0.914 6 R CA 0.035 56.100 56.100 -0.059 0.000 1.060 6 R CB 0.264 30.536 30.300 -0.047 0.000 1.015 6 R HN 0.193 nan 8.270 nan 0.000 0.498 7 Q N 0.541 120.236 119.800 -0.175 0.000 2.230 7 Q HA -0.008 4.332 4.340 -0.000 0.000 0.202 7 Q C 0.402 176.172 176.000 -0.384 0.000 0.963 7 Q CA 0.779 56.331 55.803 -0.419 0.000 0.866 7 Q CB 0.061 28.375 28.738 -0.706 0.000 0.931 7 Q HN 0.071 nan 8.270 nan 0.000 0.452 8 R N 0.680 121.101 120.500 -0.131 0.000 2.473 8 R HA 0.115 4.455 4.340 -0.000 0.000 0.315 8 R C 0.941 177.227 176.300 -0.023 0.000 0.972 8 R CA 1.044 57.138 56.100 -0.010 0.000 1.047 8 R CB -0.357 29.955 30.300 0.019 0.000 0.932 8 R HN 0.503 nan 8.270 nan 0.000 0.411 9 G N 1.197 110.001 108.800 0.007 0.000 2.238 9 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.217 9 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.217 9 G C 0.811 175.705 174.900 -0.010 0.000 0.996 9 G CA 0.339 45.439 45.100 -0.000 0.000 0.632 9 G HN 0.583 nan 8.290 nan 0.000 0.503 10 S N 0.450 116.123 115.700 -0.045 0.000 2.522 10 S HA 0.159 4.629 4.470 -0.000 0.000 0.227 10 S C 1.652 176.267 174.600 0.025 0.000 0.986 10 S CA 1.409 59.585 58.200 -0.041 0.000 0.929 10 S CB 0.121 63.249 63.200 -0.120 0.000 0.769 10 S HN 1.699 nan 8.310 nan 0.000 0.529 11 R N 0.305 120.854 120.500 0.081 0.000 1.384 11 R HA -0.279 4.061 4.340 -0.000 0.000 0.053 11 R C 1.241 177.652 176.300 0.185 0.000 0.951 11 R CA 2.621 58.787 56.100 0.111 0.000 1.970 11 R CB -2.713 27.613 30.300 0.044 0.000 0.294 11 R HN 0.660 nan 8.270 nan 0.000 0.723 12 T N -2.313 112.331 114.554 0.149 0.000 3.107 12 T HA 0.165 4.515 4.350 -0.000 0.000 0.249 12 T C 0.449 175.279 174.700 0.216 0.000 1.096 12 T CA 0.531 62.724 62.100 0.155 0.000 1.012 12 T CB -0.336 68.591 68.868 0.098 0.000 0.977 12 T HN 0.602 nan 8.240 nan 0.000 0.527 13 H N 1.294 120.374 119.070 0.017 0.000 2.636 13 H HA -0.220 4.336 4.556 -0.000 0.000 0.312 13 H C 1.518 176.858 175.328 0.020 0.000 1.106 13 H CA 0.667 56.725 56.048 0.016 0.000 1.139 13 H CB -1.662 28.110 29.762 0.016 0.000 1.423 13 H HN 0.840 nan 8.280 nan 0.000 0.407 14 G N -1.245 107.595 108.800 0.067 0.000 2.153 14 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.252 14 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.252 14 G C 1.073 176.014 174.900 0.068 0.000 0.994 14 G CA 0.519 45.649 45.100 0.050 0.000 0.698 14 G HN 0.822 nan 8.290 nan 0.000 0.521 15 G N -0.704 108.145 108.800 0.082 0.000 3.042 15 G HA2 0.550 4.510 3.960 -0.000 0.000 0.212 15 G HA3 0.550 4.510 3.960 -0.000 0.000 0.212 15 G C 1.559 176.492 174.900 0.055 0.000 1.166 15 G CA 1.489 46.633 45.100 0.074 0.000 0.767 15 G HN 2.004 nan 8.290 nan 0.000 0.546 16 G N 0.110 108.941 108.800 0.052 0.000 2.509 16 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.256 16 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.256 16 G C 0.537 175.464 174.900 0.045 0.000 1.152 16 G CA 0.338 45.464 45.100 0.044 0.000 0.951 16 G HN 1.288 nan 8.290 nan 0.000 0.559 17 S N 1.005 116.725 115.700 0.033 0.000 2.549 17 S HA 0.258 4.728 4.470 -0.000 0.000 0.286 17 S C 1.683 176.305 174.600 0.038 0.000 1.314 17 S CA 0.880 59.106 58.200 0.044 0.000 1.062 17 S CB 0.438 63.647 63.200 0.014 0.000 0.865 17 S HN 1.611 nan 8.310 nan 0.000 0.498 18 H N 4.302 123.361 119.070 -0.019 0.000 2.560 18 H HA 0.086 4.642 4.556 -0.000 0.000 0.283 18 H C 0.749 176.048 175.328 -0.049 0.000 1.028 18 H CA 1.119 57.150 56.048 -0.028 0.000 1.221 18 H CB -0.028 29.724 29.762 -0.016 0.000 1.363 18 H HN 0.690 nan 8.280 nan 0.000 0.594 19 K N 0.208 120.329 120.400 -0.465 0.000 2.444 19 K HA 0.032 4.352 4.320 -0.000 0.000 0.193 19 K C 1.057 177.483 176.600 -0.291 0.000 1.024 19 K CA -0.114 55.892 56.287 -0.468 0.000 1.077 19 K CB 0.422 32.735 32.500 -0.311 0.000 0.833 19 K HN 0.286 nan 8.250 nan 0.000 0.517 20 N N 1.454 119.993 118.700 -0.268 0.000 2.178 20 N HA -0.043 4.696 4.740 -0.000 0.000 0.189 20 N C 0.454 175.577 175.510 -0.645 0.000 1.048 20 N CA 0.822 53.626 53.050 -0.409 0.000 0.855 20 N CB -0.050 38.246 38.487 -0.318 0.000 1.028 20 N HN 0.010 nan 8.380 nan 0.000 0.441 21 R N 2.026 122.272 120.500 -0.423 0.000 3.572 21 R HA 0.104 4.444 4.340 -0.000 0.000 0.186 21 R C 0.728 176.934 176.300 -0.156 0.000 1.727 21 R CA 0.223 56.159 56.100 -0.274 0.000 1.267 21 R CB 0.136 30.377 30.300 -0.099 0.000 1.318 21 R HN 0.239 nan 8.270 nan 0.000 0.718 22 R N -0.434 119.972 120.500 -0.157 0.000 1.996 22 R HA 0.347 4.687 4.340 -0.000 0.000 0.120 22 R C 1.181 177.472 176.300 -0.015 0.000 1.829 22 R CA -0.209 55.845 56.100 -0.077 0.000 1.637 22 R CB -0.191 30.056 30.300 -0.088 0.000 1.313 22 R HN 0.402 nan 8.270 nan 0.000 0.487 23 G N -0.641 108.160 108.800 0.003 0.000 2.630 23 G HA2 0.347 4.307 3.960 -0.000 0.000 0.223 23 G HA3 0.347 4.307 3.960 -0.000 0.000 0.223 23 G C 0.487 175.422 174.900 0.059 0.000 1.434 23 G CA 0.167 45.283 45.100 0.026 0.000 1.057 23 G HN 0.469 nan 8.290 nan 0.000 0.570 24 A N -0.926 121.922 122.820 0.047 0.000 2.172 24 A HA 0.180 4.500 4.320 -0.000 0.000 0.216 24 A C 2.388 180.008 177.584 0.061 0.000 1.154 24 A CA 1.845 53.915 52.037 0.054 0.000 0.701 24 A CB -0.767 18.256 19.000 0.039 0.000 0.789 24 A HN 0.932 nan 8.150 nan 0.000 0.465 25 G N -1.261 107.573 108.800 0.057 0.000 2.448 25 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.219 25 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.219 25 G C 1.409 176.366 174.900 0.095 0.000 1.127 25 G CA 1.246 46.376 45.100 0.050 0.000 0.766 25 G HN 0.734 nan 8.290 nan 0.000 0.552 26 H N 0.419 119.488 119.070 -0.001 0.000 2.529 26 H HA 0.197 4.753 4.556 -0.000 0.000 0.277 26 H C 2.347 177.685 175.328 0.018 0.000 0.999 26 H CA 0.670 56.720 56.048 0.002 0.000 1.256 26 H CB 0.118 29.878 29.762 -0.003 0.000 1.402 26 H HN 0.284 nan 8.280 nan 0.000 0.566 27 R N -1.035 119.483 120.500 0.029 0.000 2.362 27 R HA 0.207 4.546 4.340 -0.000 0.000 0.227 27 R C 0.875 177.200 176.300 0.043 0.000 0.905 27 R CA 0.468 56.558 56.100 -0.016 0.000 1.067 27 R CB 0.712 31.021 30.300 0.015 0.000 1.078 27 R HN 0.376 nan 8.270 nan 0.000 0.516 28 G N 1.134 109.971 108.800 0.062 0.000 2.160 28 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.251 28 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.251 28 G C 0.317 175.320 174.900 0.172 0.000 1.008 28 G CA 0.154 45.318 45.100 0.107 0.000 0.724 28 G HN 0.753 nan 8.290 nan 0.000 0.514 29 G N -1.987 106.872 108.800 0.099 0.000 2.465 29 G HA2 0.392 4.352 3.960 -0.000 0.000 0.681 29 G HA3 0.392 4.352 3.960 -0.000 0.000 0.681 29 G C -0.583 174.360 174.900 0.072 0.000 1.340 29 G CA 0.020 45.177 45.100 0.095 0.000 0.884 29 G HN 0.913 nan 8.290 nan 0.000 0.650 30 R N 0.897 121.429 120.500 0.055 0.000 2.316 30 R HA 0.563 4.903 4.340 -0.000 0.000 0.314 30 R C 1.511 177.836 176.300 0.042 0.000 1.069 30 R CA 2.219 58.344 56.100 0.042 0.000 0.959 30 R CB 0.485 30.805 30.300 0.033 0.000 0.987 30 R HN 2.475 nan 8.270 nan 0.000 0.446 31 G N 3.264 112.087 108.800 0.039 0.000 2.556 31 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.283 31 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.283 31 G C 0.115 175.048 174.900 0.054 0.000 1.177 31 G CA 0.263 45.386 45.100 0.039 0.000 0.978 31 G HN 0.639 nan 8.290 nan 0.000 0.554 32 D N 2.447 122.883 120.400 0.059 0.000 2.352 32 D HA 0.397 5.037 4.640 -0.000 0.000 0.232 32 D C 1.578 177.894 176.300 0.026 0.000 1.055 32 D CA 1.000 55.051 54.000 0.085 0.000 0.891 32 D CB -0.525 40.338 40.800 0.104 0.000 0.897 32 D HN 0.938 nan 8.370 nan 0.000 0.529 33 A N 0.051 122.891 122.820 0.033 0.000 2.598 33 A HA 0.292 4.612 4.320 -0.000 0.000 0.239 33 A C 1.629 179.190 177.584 -0.038 0.000 1.032 33 A CA 0.986 53.046 52.037 0.038 0.000 0.760 33 A CB -0.182 18.875 19.000 0.095 0.000 0.946 33 A HN 0.422 nan 8.150 nan 0.000 0.512 34 G N 2.367 111.119 108.800 -0.080 0.000 2.148 34 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.254 34 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.254 34 G C 0.735 175.332 174.900 -0.506 0.000 0.981 34 G CA 0.964 45.827 45.100 -0.396 0.000 0.670 34 G HN 1.641 nan 8.290 nan 0.000 0.528 35 R N 0.692 120.932 120.500 -0.432 0.000 2.293 35 R HA 0.071 4.411 4.340 -0.000 0.000 0.219 35 R C 1.619 177.663 176.300 -0.426 0.000 1.091 35 R CA 2.099 57.731 56.100 -0.780 0.000 1.004 35 R CB -0.292 29.582 30.300 -0.711 0.000 0.865 35 R HN 0.497 nan 8.270 nan 0.000 0.469 36 D N -1.340 118.929 120.400 -0.219 0.000 2.479 36 D HA 0.074 4.714 4.640 -0.000 0.000 0.221 36 D C 0.787 177.061 176.300 -0.044 0.000 1.104 36 D CA -0.069 53.874 54.000 -0.095 0.000 0.849 36 D CB 0.213 40.967 40.800 -0.077 0.000 1.072 36 D HN -0.009 nan 8.370 nan 0.000 0.502 37 K N 0.707 121.079 120.400 -0.047 0.000 3.533 37 K HA 0.107 4.427 4.320 -0.000 0.000 0.215 37 K C 2.065 178.750 176.600 0.142 0.000 1.143 37 K CA 0.398 56.728 56.287 0.070 0.000 1.479 37 K CB -0.868 31.758 32.500 0.209 0.000 2.075 37 K HN 0.187 nan 8.250 nan 0.000 0.476 38 H N 1.226 120.337 119.070 0.068 0.000 2.495 38 H HA 0.130 4.686 4.556 -0.000 0.000 0.287 38 H C -0.096 175.244 175.328 0.020 0.000 1.033 38 H CA 0.783 56.871 56.048 0.066 0.000 1.307 38 H CB 0.123 29.912 29.762 0.044 0.000 1.401 38 H HN 0.346 nan 8.280 nan 0.000 0.555 39 E N 0.963 120.895 120.200 -0.447 0.000 2.989 39 E HA 0.108 4.458 4.350 -0.000 0.000 0.207 39 E C 0.442 176.842 176.600 -0.332 0.000 0.989 39 E CA -0.464 55.760 56.400 -0.294 0.000 1.186 39 E CB -0.098 29.448 29.700 -0.258 0.000 1.141 39 E HN 0.406 nan 8.360 nan 0.000 0.454 40 F N 0.431 120.171 119.950 -0.350 0.000 2.171 40 F HA -0.072 4.455 4.527 -0.000 0.000 0.300 40 F C 1.096 176.838 175.800 -0.097 0.000 1.090 40 F CA 0.409 58.221 58.000 -0.314 0.000 1.293 40 F CB -0.831 37.985 39.000 -0.308 0.000 1.013 40 F HN 0.010 nan 8.300 nan 0.000 0.486 41 H N 2.858 121.432 119.070 -0.827 0.000 3.209 41 H HA -0.104 4.452 4.556 -0.000 0.000 0.297 41 H C 0.525 175.820 175.328 -0.056 0.000 0.936 41 H CA 0.983 56.738 56.048 -0.488 0.000 1.392 41 H CB -0.681 28.761 29.762 -0.533 0.000 1.349 41 H HN 0.563 nan 8.280 nan 0.000 0.568 42 N N 0.976 119.745 118.700 0.115 0.000 2.741 42 N HA -0.213 4.527 4.740 -0.000 0.000 0.250 42 N C -0.981 174.529 175.510 0.001 0.000 1.115 42 N CA 0.324 53.406 53.050 0.053 0.000 0.724 42 N CB -1.056 37.425 38.487 -0.009 0.000 1.090 42 N HN 0.626 nan 8.380 nan 0.000 0.558 43 H N 0.434 119.519 119.070 0.026 0.000 2.489 43 H HA 0.312 4.868 4.556 -0.000 0.000 0.343 43 H C -0.174 175.176 175.328 0.037 0.000 1.086 43 H CA -0.564 55.497 56.048 0.022 0.000 1.198 43 H CB 0.979 30.753 29.762 0.020 0.000 1.490 43 H HN 0.093 nan 8.280 nan 0.000 0.504 44 E N 4.519 124.789 120.200 0.116 0.000 2.413 44 E HA 0.037 4.387 4.350 -0.000 0.000 0.263 44 E C -1.829 174.826 176.600 0.092 0.000 1.015 44 E CA -1.503 54.946 56.400 0.081 0.000 0.916 44 E CB 0.338 30.065 29.700 0.046 0.000 0.947 44 E HN 0.476 nan 8.360 nan 0.000 0.440 45 P HA -0.065 nan 4.420 nan 0.000 0.269 45 P C -0.301 177.020 177.300 0.034 0.000 1.211 45 P CA 0.282 63.411 63.100 0.048 0.000 0.781 45 P CB 0.573 32.291 31.700 0.030 0.000 0.877 46 L N 0.563 121.796 121.223 0.018 0.000 2.464 46 L HA 0.565 4.905 4.340 -0.000 0.000 0.264 46 L C 1.273 178.148 176.870 0.009 0.000 1.199 46 L CA 0.573 55.420 54.840 0.011 0.000 0.818 46 L CB -0.192 41.864 42.059 -0.005 0.000 1.102 46 L HN 0.841 nan 8.230 nan 0.000 0.473 47 G N 0.944 109.750 108.800 0.010 0.000 2.392 47 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.677 47 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.677 47 G C -1.509 173.400 174.900 0.016 0.000 1.334 47 G CA -0.954 44.152 45.100 0.010 0.000 0.961 47 G HN 0.473 nan 8.290 nan 0.000 0.616 48 K N -0.553 119.857 120.400 0.017 0.000 2.123 48 K HA 0.787 5.107 4.320 -0.000 0.000 0.248 48 K C -0.336 176.282 176.600 0.029 0.000 0.969 48 K CA -0.626 55.676 56.287 0.024 0.000 0.882 48 K CB 1.912 34.428 32.500 0.025 0.000 1.080 48 K HN 0.631 nan 8.250 nan 0.000 0.441 49 S N 0.467 116.190 115.700 0.039 0.000 2.689 49 S HA 0.543 5.013 4.470 -0.000 0.000 0.274 49 S C -0.273 174.370 174.600 0.071 0.000 1.176 49 S CA 0.290 58.518 58.200 0.046 0.000 1.014 49 S CB 0.677 63.898 63.200 0.035 0.000 1.071 49 S HN 0.985 nan 8.310 nan 0.000 0.478 50 G N 3.890 112.752 108.800 0.104 0.000 2.601 50 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.252 50 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.252 50 G C -0.474 174.597 174.900 0.284 0.000 1.294 50 G CA 0.482 45.699 45.100 0.196 0.000 0.912 50 G HN 1.912 nan 8.290 nan 0.000 0.574 51 F N -2.065 117.886 119.950 0.001 0.000 2.715 51 F HA 0.901 5.428 4.527 -0.000 0.000 0.318 51 F C -0.628 175.173 175.800 0.001 0.000 1.141 51 F CA -1.395 56.605 58.000 0.001 0.000 0.950 51 F CB 1.429 40.430 39.000 0.001 0.000 1.374 51 F HN 0.618 nan 8.300 nan 0.000 0.477 52 K N 1.234 121.522 120.400 -0.187 0.000 2.426 52 K HA 0.530 4.849 4.320 -0.000 0.000 0.251 52 K C -1.286 175.189 176.600 -0.207 0.000 0.941 52 K CA -1.060 55.027 56.287 -0.332 0.000 0.808 52 K CB 2.806 35.225 32.500 -0.135 0.000 1.265 52 K HN 0.585 nan 8.250 nan 0.000 0.432 53 R N 1.990 122.342 120.500 -0.246 0.000 2.457 53 R HA 0.299 4.639 4.340 -0.000 0.000 0.284 53 R C -2.239 174.043 176.300 -0.031 0.000 1.024 53 R CA -1.922 54.140 56.100 -0.064 0.000 1.025 53 R CB 0.427 30.683 30.300 -0.074 0.000 1.063 53 R HN 0.425 nan 8.270 nan 0.000 0.493 54 P HA -0.108 nan 4.420 nan 0.000 0.264 54 P C -0.166 177.126 177.300 -0.012 0.000 1.183 54 P CA 0.359 63.461 63.100 0.004 0.000 0.763 54 P CB 0.645 32.356 31.700 0.018 0.000 0.807 55 Q N 2.414 122.204 119.800 -0.017 0.000 2.133 55 Q HA -0.218 4.122 4.340 -0.000 0.000 0.208 55 Q C 1.596 177.585 176.000 -0.019 0.000 0.991 55 Q CA 2.009 57.798 55.803 -0.023 0.000 0.867 55 Q CB -0.342 28.384 28.738 -0.020 0.000 0.911 55 Q HN 0.627 nan 8.270 nan 0.000 0.417 56 K N -0.241 120.153 120.400 -0.010 0.000 2.522 56 K HA 0.095 4.414 4.320 -0.000 0.000 0.194 56 K C 0.711 177.310 176.600 -0.001 0.000 1.026 56 K CA 0.310 56.593 56.287 -0.006 0.000 1.119 56 K CB 0.595 33.094 32.500 -0.002 0.000 0.856 56 K HN -0.043 nan 8.250 nan 0.000 0.513 57 V N 0.869 120.782 119.914 -0.002 0.000 3.380 57 V HA 0.080 4.200 4.120 -0.000 0.000 0.307 57 V C -0.025 176.069 176.094 -0.000 0.000 1.434 57 V CA -0.223 62.081 62.300 0.006 0.000 1.075 57 V CB -0.057 31.776 31.823 0.016 0.000 0.954 57 V HN 0.310 nan 8.190 nan 0.000 0.444 58 Q N 0.829 120.620 119.800 -0.015 0.000 2.245 58 Q HA 0.528 4.868 4.340 -0.000 0.000 0.256 58 Q C -0.596 175.385 176.000 -0.032 0.000 0.942 58 Q CA -0.165 55.622 55.803 -0.028 0.000 0.896 58 Q CB 2.069 30.781 28.738 -0.043 0.000 1.272 58 Q HN 0.454 nan 8.270 nan 0.000 0.442 59 E N 1.738 121.914 120.200 -0.041 0.000 2.165 59 E HA 0.157 4.507 4.350 -0.000 0.000 0.266 59 E C -1.237 175.278 176.600 -0.142 0.000 0.889 59 E CA -0.359 55.999 56.400 -0.071 0.000 0.756 59 E CB 1.733 31.422 29.700 -0.019 0.000 1.131 59 E HN 0.396 nan 8.360 nan 0.000 0.411 60 E N 2.618 122.709 120.200 -0.182 0.000 2.081 60 E HA 0.404 4.754 4.350 -0.000 0.000 0.276 60 E C -1.206 175.180 176.600 -0.356 0.000 0.950 60 E CA -0.610 55.664 56.400 -0.209 0.000 0.776 60 E CB 0.897 30.514 29.700 -0.139 0.000 1.094 60 E HN 0.540 nan 8.360 nan 0.000 0.402 61 A N 3.618 126.176 122.820 -0.436 0.000 2.320 61 A HA 0.559 4.879 4.320 -0.000 0.000 0.287 61 A C -0.009 177.407 177.584 -0.281 0.000 1.181 61 A CA -0.215 51.456 52.037 -0.611 0.000 0.831 61 A CB 0.814 19.494 19.000 -0.534 0.000 1.102 61 A HN 0.679 nan 8.150 nan 0.000 0.513 62 A N 3.256 125.945 122.820 -0.219 0.000 2.347 62 A HA 0.586 4.906 4.320 -0.000 0.000 0.287 62 A C 0.730 178.274 177.584 -0.067 0.000 1.199 62 A CA 0.342 52.313 52.037 -0.109 0.000 0.851 62 A CB -0.364 18.589 19.000 -0.078 0.000 1.118 62 A HN 1.394 nan 8.150 nan 0.000 0.525 63 T N 0.306 114.827 114.554 -0.055 0.000 2.940 63 T HA 0.763 5.113 4.350 -0.000 0.000 0.288 63 T C -0.384 174.295 174.700 -0.034 0.000 1.033 63 T CA -0.696 61.381 62.100 -0.038 0.000 1.033 63 T CB 1.292 70.143 68.868 -0.029 0.000 1.079 63 T HN 0.974 nan 8.240 nan 0.000 0.496 64 I N 0.605 121.155 120.570 -0.032 0.000 2.743 64 I HA 0.339 4.509 4.170 -0.000 0.000 0.292 64 I C -1.676 174.432 176.117 -0.016 0.000 1.343 64 I CA -0.753 60.533 61.300 -0.024 0.000 1.038 64 I CB 2.090 40.074 38.000 -0.027 0.000 1.311 64 I HN 0.704 nan 8.210 nan 0.000 0.426 65 D N 5.805 126.202 120.400 -0.006 0.000 2.264 65 D HA 0.179 4.819 4.640 -0.000 0.000 0.249 65 D C 1.378 177.685 176.300 0.012 0.000 1.070 65 D CA -0.113 53.889 54.000 0.005 0.000 0.912 65 D CB 2.412 43.215 40.800 0.005 0.000 1.193 65 D HN 0.486 nan 8.370 nan 0.000 0.427 66 V N 1.862 121.792 119.914 0.026 0.000 2.380 66 V HA -0.291 3.829 4.120 -0.000 0.000 0.251 66 V C 2.333 178.440 176.094 0.022 0.000 1.063 66 V CA 1.877 64.198 62.300 0.035 0.000 1.055 66 V CB -0.749 31.103 31.823 0.049 0.000 0.657 66 V HN 0.635 nan 8.190 nan 0.000 0.455 67 R N 0.815 121.323 120.500 0.014 0.000 2.103 67 R HA -0.279 4.061 4.340 -0.000 0.000 0.242 67 R C 2.420 178.722 176.300 0.004 0.000 1.142 67 R CA 2.381 58.486 56.100 0.007 0.000 0.960 67 R CB -0.565 29.736 30.300 0.003 0.000 0.858 67 R HN 0.777 nan 8.270 nan 0.000 0.439 68 E N 0.483 120.683 120.200 0.000 0.000 2.017 68 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 68 E C 2.144 178.738 176.600 -0.010 0.000 0.997 68 E CA 1.830 58.227 56.400 -0.006 0.000 0.804 68 E CB -0.158 29.537 29.700 -0.008 0.000 0.757 68 E HN 0.456 nan 8.360 nan 0.000 0.448 69 I N 1.087 121.653 120.570 -0.006 0.000 2.068 69 I HA -0.341 3.828 4.170 -0.000 0.000 0.238 69 I C 2.434 178.533 176.117 -0.030 0.000 1.046 69 I CA 1.996 63.288 61.300 -0.014 0.000 1.306 69 I CB -0.530 37.474 38.000 0.006 0.000 1.023 69 I HN 0.250 nan 8.210 nan 0.000 0.399 70 D N 0.703 121.105 120.400 0.002 0.000 2.116 70 D HA -0.235 4.405 4.640 -0.000 0.000 0.193 70 D C 2.048 178.369 176.300 0.035 0.000 0.998 70 D CA 1.518 55.542 54.000 0.040 0.000 0.836 70 D CB 0.008 40.845 40.800 0.060 0.000 0.951 70 D HN 0.350 nan 8.370 nan 0.000 0.449 71 E N -0.713 119.494 120.200 0.012 0.000 2.333 71 E HA -0.094 4.256 4.350 -0.000 0.000 0.198 71 E C 0.449 177.035 176.600 -0.024 0.000 1.007 71 E CA 0.559 56.963 56.400 0.008 0.000 0.845 71 E CB 0.003 29.703 29.700 0.000 0.000 0.766 71 E HN 0.413 nan 8.360 nan 0.000 0.507 72 N N 0.472 119.136 118.700 -0.059 0.000 2.416 72 N HA 0.022 4.762 4.740 -0.000 0.000 0.267 72 N C 1.376 176.790 175.510 -0.160 0.000 1.294 72 N CA 0.176 53.176 53.050 -0.084 0.000 0.891 72 N CB 1.245 39.700 38.487 -0.054 0.000 1.238 72 N HN 0.026 nan 8.380 nan 0.000 0.508 73 V N -0.572 119.168 119.914 -0.289 0.000 2.237 73 V HA -0.226 3.894 4.120 -0.000 0.000 0.245 73 V C 2.696 178.499 176.094 -0.485 0.000 1.046 73 V CA 2.344 64.314 62.300 -0.551 0.000 1.007 73 V CB -1.735 29.424 31.823 -1.106 0.000 0.638 73 V HN 0.316 nan 8.190 nan 0.000 0.445 74 T N 0.488 114.794 114.554 -0.414 0.000 2.684 74 T HA -0.191 4.159 4.350 -0.000 0.000 0.267 74 T C 1.942 176.609 174.700 -0.056 0.000 1.036 74 T CA 2.205 64.220 62.100 -0.142 0.000 1.148 74 T CB -1.031 67.793 68.868 -0.074 0.000 0.863 74 T HN 0.520 nan 8.240 nan 0.000 0.436 75 L N 0.222 121.402 121.223 -0.072 0.000 2.265 75 L HA 0.158 4.498 4.340 -0.000 0.000 0.215 75 L C 1.740 178.594 176.870 -0.027 0.000 1.117 75 L CA 0.769 55.588 54.840 -0.036 0.000 0.782 75 L CB -0.862 41.175 42.059 -0.037 0.000 0.914 75 L HN 0.275 nan 8.230 nan 0.000 0.441 76 L N 0.788 121.985 121.223 -0.043 0.000 2.955 76 L HA 0.187 4.527 4.340 -0.000 0.000 0.238 76 L C 2.031 178.914 176.870 0.022 0.000 1.359 76 L CA -0.473 54.356 54.840 -0.018 0.000 1.214 76 L CB -0.117 41.922 42.059 -0.035 0.000 1.600 76 L HN 0.122 nan 8.230 nan 0.000 0.442 77 A N 0.770 123.607 122.820 0.029 0.000 1.986 77 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 77 A C 2.031 179.643 177.584 0.045 0.000 1.171 77 A CA 1.697 53.764 52.037 0.051 0.000 0.640 77 A CB -0.168 18.853 19.000 0.035 0.000 0.811 77 A HN 0.540 nan 8.150 nan 0.000 0.451 78 A N -0.369 122.470 122.820 0.031 0.000 2.543 78 A HA 0.373 4.693 4.320 -0.000 0.000 0.258 78 A C -0.317 177.286 177.584 0.032 0.000 1.391 78 A CA 0.008 52.060 52.037 0.026 0.000 1.066 78 A CB -0.252 18.758 19.000 0.017 0.000 0.972 78 A HN 0.355 nan 8.150 nan 0.000 0.560 79 D N 0.304 120.733 120.400 0.049 0.000 2.891 79 D HA 0.159 4.799 4.640 -0.000 0.000 0.224 79 D C -1.478 174.876 176.300 0.090 0.000 1.321 79 D CA -0.429 53.607 54.000 0.060 0.000 0.929 79 D CB 1.134 41.967 40.800 0.054 0.000 1.551 79 D HN 0.158 nan 8.370 nan 0.000 0.574 80 D N 0.477 120.917 120.400 0.066 0.000 3.302 80 D HA -0.087 4.553 4.640 -0.000 0.000 0.169 80 D C -0.376 175.965 176.300 0.067 0.000 1.008 80 D CA 1.164 55.196 54.000 0.054 0.000 0.662 80 D CB 0.571 41.398 40.800 0.045 0.000 1.090 80 D HN -0.054 nan 8.370 nan 0.000 0.500 81 V N 1.085 120.986 119.914 -0.022 0.000 2.709 81 V HA 0.857 4.977 4.120 -0.000 0.000 0.308 81 V C 0.458 176.452 176.094 -0.167 0.000 1.062 81 V CA -0.309 61.884 62.300 -0.178 0.000 0.901 81 V CB 1.617 33.295 31.823 -0.241 0.000 1.003 81 V HN 0.784 nan 8.190 nan 0.000 0.425 82 A N 2.716 125.408 122.820 -0.214 0.000 4.208 82 A HA 0.947 5.267 4.320 -0.000 0.000 0.243 82 A C 0.323 177.822 177.584 -0.142 0.000 0.946 82 A CA 0.248 52.206 52.037 -0.131 0.000 0.652 82 A CB -0.084 18.877 19.000 -0.065 0.000 1.617 82 A HN 1.176 nan 8.150 nan 0.000 0.824 90 R N 1.782 122.403 120.500 0.203 0.000 2.483 90 R HA 0.797 5.137 4.340 -0.000 0.000 0.303 90 R C -2.382 173.987 176.300 0.116 0.000 0.987 90 R CA -0.567 55.608 56.100 0.125 0.000 0.881 90 R CB 2.099 32.442 30.300 0.072 0.000 1.177 90 R HN 0.664 nan 8.270 nan 0.000 0.451 91 V N 4.008 123.984 119.914 0.104 0.000 2.638 91 V HA 0.301 4.421 4.120 -0.000 0.000 0.306 91 V C -1.164 174.975 176.094 0.074 0.000 1.052 91 V CA -0.756 61.591 62.300 0.079 0.000 0.885 91 V CB 1.999 33.859 31.823 0.061 0.000 0.999 91 V HN 0.775 nan 8.190 nan 0.000 0.424 92 D N 5.027 125.462 120.400 0.058 0.000 2.393 92 D HA 0.174 4.814 4.640 -0.000 0.000 0.232 92 D C 1.166 177.488 176.300 0.036 0.000 1.192 92 D CA 0.043 54.075 54.000 0.053 0.000 0.882 92 D CB 1.802 42.628 40.800 0.043 0.000 1.038 92 D HN 0.402 nan 8.370 nan 0.000 0.499 93 V N 5.443 125.377 119.914 0.033 0.000 2.370 93 V HA -0.301 3.819 4.120 -0.000 0.000 0.252 93 V C 2.501 178.593 176.094 -0.004 0.000 1.068 93 V CA 1.701 64.004 62.300 0.005 0.000 1.061 93 V CB -0.522 31.283 31.823 -0.031 0.000 0.656 93 V HN 0.574 nan 8.190 nan 0.000 0.455 94 R N 0.175 120.676 120.500 0.002 0.000 2.170 94 R HA -0.174 4.166 4.340 -0.000 0.000 0.242 94 R C 1.762 178.064 176.300 0.004 0.000 1.145 94 R CA 1.671 57.773 56.100 0.003 0.000 0.984 94 R CB -0.347 29.960 30.300 0.012 0.000 0.869 94 R HN 0.613 nan 8.270 nan 0.000 0.455 95 D N -0.590 119.815 120.400 0.008 0.000 2.349 95 D HA -0.009 4.631 4.640 -0.000 0.000 0.215 95 D C 1.453 177.754 176.300 0.003 0.000 1.016 95 D CA 0.548 54.552 54.000 0.007 0.000 0.870 95 D CB 0.571 41.379 40.800 0.013 0.000 0.917 95 D HN 0.083 nan 8.370 nan 0.000 0.524 96 V N 0.395 120.309 119.914 -0.000 0.000 2.490 96 V HA -0.017 4.103 4.120 -0.000 0.000 0.238 96 V C 1.189 177.277 176.094 -0.010 0.000 1.056 96 V CA 0.288 62.585 62.300 -0.005 0.000 1.075 96 V CB 0.097 31.917 31.823 -0.006 0.000 0.746 96 V HN -0.100 nan 8.190 nan 0.000 0.479 97 V N 2.311 122.217 119.914 -0.014 0.000 2.540 97 V HA 0.003 4.123 4.120 -0.000 0.000 0.297 97 V C 0.463 176.546 176.094 -0.018 0.000 1.024 97 V CA 0.153 62.441 62.300 -0.019 0.000 1.105 97 V CB -0.294 31.514 31.823 -0.025 0.000 0.938 97 V HN 0.510 nan 8.190 nan 0.000 0.482 98 E N 3.334 123.522 120.200 -0.019 0.000 2.371 98 E HA 0.301 4.651 4.350 -0.000 0.000 0.257 98 E C 0.523 177.108 176.600 -0.024 0.000 1.134 98 E CA -0.205 56.184 56.400 -0.018 0.000 0.919 98 E CB 0.342 30.032 29.700 -0.018 0.000 1.025 98 E HN 0.778 nan 8.360 nan 0.000 0.438 99 E N -1.006 119.180 120.200 -0.023 0.000 3.496 99 E HA -0.298 4.051 4.350 -0.000 0.000 0.300 99 E C 0.392 176.972 176.600 -0.033 0.000 0.877 99 E CA 0.555 56.938 56.400 -0.030 0.000 1.050 99 E CB -1.535 28.144 29.700 -0.036 0.000 1.532 99 E HN 0.527 nan 8.360 nan 0.000 0.447 100 A N 0.203 123.008 122.820 -0.025 0.000 2.261 100 A HA -0.076 4.244 4.320 -0.000 0.000 0.208 100 A C 1.396 178.970 177.584 -0.016 0.000 1.223 100 A CA 0.973 52.997 52.037 -0.022 0.000 0.833 100 A CB 0.111 19.103 19.000 -0.013 0.000 0.830 100 A HN 0.292 nan 8.150 nan 0.000 0.483 101 D N 0.082 120.471 120.400 -0.019 0.000 2.840 101 D HA -0.075 4.565 4.640 -0.000 0.000 0.277 101 D C 0.529 176.816 176.300 -0.021 0.000 1.066 101 D CA 0.854 54.845 54.000 -0.014 0.000 0.979 101 D CB -0.390 40.403 40.800 -0.012 0.000 1.157 101 D HN 0.620 nan 8.370 nan 0.000 0.466 102 D N 1.390 121.774 120.400 -0.027 0.000 2.332 102 D HA 0.111 4.751 4.640 -0.000 0.000 0.244 102 D C 0.148 176.418 176.300 -0.050 0.000 1.136 102 D CA -0.022 53.958 54.000 -0.033 0.000 0.884 102 D CB 0.082 40.863 40.800 -0.032 0.000 0.906 102 D HN -0.055 nan 8.370 nan 0.000 0.520 103 A N 0.514 123.301 122.820 -0.055 0.000 2.317 103 A HA 0.164 4.484 4.320 -0.000 0.000 0.327 103 A C 0.804 178.335 177.584 -0.087 0.000 1.178 103 A CA -0.682 51.299 52.037 -0.093 0.000 0.817 103 A CB 1.324 20.266 19.000 -0.096 0.000 1.189 103 A HN -0.058 nan 8.150 nan 0.000 0.489 104 D N 0.391 120.704 120.400 -0.146 0.000 2.310 104 D HA -0.021 4.619 4.640 -0.000 0.000 0.212 104 D C -0.491 175.829 176.300 0.033 0.000 0.965 104 D CA 1.779 55.730 54.000 -0.082 0.000 0.879 104 D CB 0.021 40.752 40.800 -0.116 0.000 0.921 104 D HN 0.617 nan 8.370 nan 0.000 0.510 105 Y N -3.802 116.481 120.300 -0.028 0.000 2.755 105 Y HA 0.284 4.834 4.550 -0.000 0.000 0.368 105 Y C -1.781 174.087 175.900 -0.054 0.000 1.177 105 Y CA -1.485 56.593 58.100 -0.036 0.000 1.290 105 Y CB 0.228 38.668 38.460 -0.032 0.000 1.415 105 Y HN -0.334 nan 8.280 nan 0.000 0.501 106 V N 3.285 123.336 119.914 0.229 0.000 2.432 106 V HA 0.520 4.640 4.120 -0.000 0.000 0.275 106 V C -0.156 175.987 176.094 0.081 0.000 1.043 106 V CA -0.578 61.780 62.300 0.096 0.000 0.925 106 V CB 1.193 33.019 31.823 0.004 0.000 0.985 106 V HN 0.748 nan 8.190 nan 0.000 0.466 107 K N 3.882 124.307 120.400 0.040 0.000 2.397 107 K HA 0.656 4.976 4.320 -0.000 0.000 0.253 107 K C -1.463 175.055 176.600 -0.138 0.000 0.932 107 K CA -0.591 55.663 56.287 -0.056 0.000 0.795 107 K CB 2.148 34.718 32.500 0.117 0.000 1.159 107 K HN 0.466 nan 8.250 nan 0.000 0.424 108 V N 6.008 125.746 119.914 -0.294 0.000 2.432 108 V HA 0.315 4.435 4.120 -0.000 0.000 0.275 108 V C -0.017 176.045 176.094 -0.052 0.000 1.043 108 V CA -0.616 61.575 62.300 -0.182 0.000 0.925 108 V CB 0.962 32.646 31.823 -0.232 0.000 0.985 108 V HN 0.687 nan 8.190 nan 0.000 0.466 109 L N 3.612 124.831 121.223 -0.007 0.000 2.334 109 L HA 0.645 4.985 4.340 -0.000 0.000 0.272 109 L C 1.017 177.911 176.870 0.040 0.000 1.020 109 L CA -0.535 54.319 54.840 0.023 0.000 0.812 109 L CB 1.547 43.613 42.059 0.012 0.000 1.264 109 L HN 0.723 nan 8.230 nan 0.000 0.439 110 G N 1.480 110.308 108.800 0.048 0.000 3.714 110 G HA2 0.513 4.472 3.960 -0.000 0.000 0.276 110 G HA3 0.513 4.472 3.960 -0.000 0.000 0.276 110 G C -0.166 174.751 174.900 0.029 0.000 1.058 110 G CA -0.091 45.036 45.100 0.046 0.000 1.700 110 G HN 0.614 nan 8.290 nan 0.000 0.605 111 A N 0.749 123.582 122.820 0.022 0.000 2.303 111 A HA 0.965 5.285 4.320 -0.000 0.000 0.320 111 A C 0.783 178.374 177.584 0.011 0.000 1.192 111 A CA 0.237 52.282 52.037 0.014 0.000 0.821 111 A CB 0.912 19.918 19.000 0.009 0.000 1.188 111 A HN 2.048 nan 8.150 nan 0.000 0.492 112 G N 1.529 110.333 108.800 0.007 0.000 2.512 112 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.210 112 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.210 112 G C -0.521 174.380 174.900 0.001 0.000 1.295 112 G CA -0.112 44.990 45.100 0.003 0.000 0.934 112 G HN 1.001 nan 8.290 nan 0.000 0.554 113 Q N -1.599 118.198 119.800 -0.005 0.000 2.333 113 Q HA 0.737 5.077 4.340 -0.000 0.000 0.266 113 Q C -0.685 175.307 176.000 -0.014 0.000 1.053 113 Q CA -0.977 54.818 55.803 -0.013 0.000 0.890 113 Q CB 2.655 31.378 28.738 -0.026 0.000 1.337 113 Q HN 0.739 nan 8.270 nan 0.000 0.474 114 V N 1.286 121.186 119.914 -0.023 0.000 2.488 114 V HA 0.342 4.462 4.120 -0.000 0.000 0.293 114 V C -0.238 175.809 176.094 -0.077 0.000 1.027 114 V CA -0.612 61.675 62.300 -0.022 0.000 0.862 114 V CB 1.318 33.150 31.823 0.014 0.000 1.008 114 V HN 0.701 nan 8.190 nan 0.000 0.428 115 R N 2.133 122.513 120.500 -0.199 0.000 2.468 115 R HA 0.372 4.712 4.340 -0.000 0.000 0.280 115 R C -0.026 175.979 176.300 -0.492 0.000 0.963 115 R CA -0.141 55.754 56.100 -0.340 0.000 1.083 115 R CB 0.325 30.375 30.300 -0.416 0.000 1.200 115 R HN 0.688 nan 8.270 nan 0.000 0.541 116 H N 0.562 119.653 119.070 0.035 0.000 2.907 116 H HA 0.198 4.754 4.556 -0.000 0.000 0.361 116 H C -0.586 174.800 175.328 0.095 0.000 1.194 116 H CA -1.008 55.090 56.048 0.084 0.000 1.152 116 H CB 1.343 31.149 29.762 0.073 0.000 1.867 116 H HN 0.101 nan 8.280 nan 0.000 0.561 117 E N 2.018 122.385 120.200 0.279 0.000 2.089 117 E HA 0.439 4.789 4.350 -0.000 0.000 0.284 117 E C -0.551 176.174 176.600 0.208 0.000 1.023 117 E CA -0.320 56.187 56.400 0.177 0.000 0.819 117 E CB 0.811 30.588 29.700 0.129 0.000 1.076 117 E HN 0.217 nan 8.360 nan 0.000 0.396 118 L N 2.600 123.916 121.223 0.155 0.000 2.346 118 L HA 0.446 4.786 4.340 -0.000 0.000 0.274 118 L C -0.197 176.734 176.870 0.102 0.000 1.007 118 L CA -0.930 54.001 54.840 0.150 0.000 0.818 118 L CB 2.218 44.356 42.059 0.132 0.000 1.284 118 L HN 0.477 nan 8.230 nan 0.000 0.424 119 T N 3.989 118.606 114.554 0.106 0.000 2.821 119 T HA 0.543 4.893 4.350 -0.000 0.000 0.307 119 T C -0.262 174.497 174.700 0.099 0.000 1.034 119 T CA -0.334 61.811 62.100 0.075 0.000 0.953 119 T CB 0.437 69.342 68.868 0.061 0.000 0.968 119 T HN 0.253 nan 8.240 nan 0.000 0.462 120 L N 4.354 125.645 121.223 0.115 0.000 2.307 120 L HA 0.618 4.958 4.340 -0.000 0.000 0.284 120 L C -0.297 176.742 176.870 0.282 0.000 1.023 120 L CA -0.897 54.069 54.840 0.210 0.000 0.810 120 L CB 1.556 43.816 42.059 0.333 0.000 1.231 120 L HN 0.501 nan 8.230 nan 0.000 0.423 121 I N 3.202 123.920 120.570 0.248 0.000 2.382 121 I HA 0.674 4.843 4.170 -0.000 0.000 0.286 121 I C -0.089 176.149 176.117 0.202 0.000 1.002 121 I CA -0.158 61.291 61.300 0.247 0.000 1.135 121 I CB 1.647 39.725 38.000 0.129 0.000 1.288 121 I HN 0.703 nan 8.210 nan 0.000 0.448 122 A N 4.531 127.496 122.820 0.242 0.000 2.594 122 A HA 0.437 4.757 4.320 -0.000 0.000 0.291 122 A C -0.008 177.530 177.584 -0.077 0.000 1.105 122 A CA -0.595 51.369 52.037 -0.122 0.000 0.694 122 A CB 1.366 19.974 19.000 -0.653 0.000 1.291 122 A HN 0.634 nan 8.150 nan 0.000 0.410 123 D N -0.077 120.249 120.400 -0.122 0.000 2.219 123 D HA 0.028 4.668 4.640 -0.000 0.000 0.205 123 D C -0.274 175.921 176.300 -0.176 0.000 0.970 123 D CA 1.945 55.885 54.000 -0.099 0.000 0.851 123 D CB 0.341 41.100 40.800 -0.068 0.000 0.943 123 D HN 0.606 nan 8.370 nan 0.000 0.488 124 D N -1.828 118.383 120.400 -0.314 0.000 2.654 124 D HA 0.336 4.976 4.640 -0.000 0.000 0.231 124 D C -1.743 174.271 176.300 -0.478 0.000 1.239 124 D CA -0.595 53.264 54.000 -0.235 0.000 0.790 124 D CB 1.154 41.810 40.800 -0.240 0.000 1.480 124 D HN -0.301 nan 8.370 nan 0.000 0.442 125 F N 0.445 120.385 119.950 -0.016 0.000 2.599 125 F HA 0.552 5.079 4.527 -0.000 0.000 0.311 125 F C 0.470 176.272 175.800 0.004 0.000 1.076 125 F CA -0.883 57.118 58.000 0.003 0.000 0.937 125 F CB 2.051 41.051 39.000 0.001 0.000 1.282 125 F HN 0.258 nan 8.300 nan 0.000 0.460 126 S N -0.295 115.523 115.700 0.196 0.000 2.687 126 S HA 0.384 4.854 4.470 -0.000 0.000 0.283 126 S C 0.713 175.378 174.600 0.109 0.000 1.170 126 S CA -0.628 57.641 58.200 0.116 0.000 1.008 126 S CB 1.675 64.922 63.200 0.078 0.000 1.026 126 S HN 0.759 nan 8.310 nan 0.000 0.541 127 E N 1.543 121.784 120.200 0.069 0.000 2.033 127 E HA -0.160 4.189 4.350 -0.000 0.000 0.199 127 E C 2.167 178.795 176.600 0.047 0.000 1.011 127 E CA 1.524 57.953 56.400 0.048 0.000 0.815 127 E CB -0.923 28.796 29.700 0.032 0.000 0.755 127 E HN 0.911 nan 8.360 nan 0.000 0.451 128 G N 0.901 109.729 108.800 0.046 0.000 2.469 128 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.219 128 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.219 128 G C 1.653 176.586 174.900 0.055 0.000 1.150 128 G CA 1.295 46.420 45.100 0.041 0.000 0.763 128 G HN 0.396 nan 8.290 nan 0.000 0.561 129 A N 0.655 123.526 122.820 0.085 0.000 1.883 129 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 129 A C 2.445 180.093 177.584 0.107 0.000 1.186 129 A CA 1.896 54.006 52.037 0.122 0.000 0.624 129 A CB -0.472 18.648 19.000 0.201 0.000 0.822 129 A HN 0.382 nan 8.150 nan 0.000 0.444 130 R N -0.537 120.013 120.500 0.083 0.000 2.088 130 R HA -0.146 4.194 4.340 -0.000 0.000 0.232 130 R C 2.287 178.584 176.300 -0.005 0.000 1.136 130 R CA 1.765 57.864 56.100 -0.003 0.000 0.926 130 R CB -0.469 29.810 30.300 -0.035 0.000 0.837 130 R HN 0.697 nan 8.270 nan 0.000 0.429 131 E N 0.594 120.798 120.200 0.006 0.000 2.065 131 E HA -0.263 4.086 4.350 -0.000 0.000 0.201 131 E C 2.018 178.622 176.600 0.007 0.000 1.016 131 E CA 1.649 58.051 56.400 0.003 0.000 0.818 131 E CB -0.054 29.650 29.700 0.008 0.000 0.749 131 E HN 0.293 nan 8.360 nan 0.000 0.453 132 K N 0.383 120.793 120.400 0.018 0.000 2.009 132 K HA -0.144 4.176 4.320 -0.000 0.000 0.210 132 K C 2.265 178.877 176.600 0.021 0.000 1.049 132 K CA 1.398 57.696 56.287 0.019 0.000 0.929 132 K CB -0.311 32.204 32.500 0.026 0.000 0.714 132 K HN 0.002 nan 8.250 nan 0.000 0.440 133 V N 2.092 122.023 119.914 0.029 0.000 2.392 133 V HA -0.248 3.872 4.120 -0.000 0.000 0.249 133 V C 1.985 178.087 176.094 0.013 0.000 1.059 133 V CA 1.823 64.141 62.300 0.031 0.000 1.051 133 V CB -0.475 31.371 31.823 0.038 0.000 0.658 133 V HN 0.357 nan 8.190 nan 0.000 0.455 134 E N 0.165 120.362 120.200 -0.005 0.000 2.076 134 E HA -0.056 4.293 4.350 -0.000 0.000 0.190 134 E C 2.373 178.973 176.600 -0.000 0.000 0.979 134 E CA 0.925 57.319 56.400 -0.011 0.000 0.807 134 E CB -0.531 29.154 29.700 -0.025 0.000 0.761 134 E HN 0.610 nan 8.360 nan 0.000 0.454 135 G N 1.457 110.258 108.800 0.001 0.000 2.517 135 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.222 135 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.222 135 G C 1.291 176.195 174.900 0.006 0.000 1.109 135 G CA 0.862 45.964 45.100 0.003 0.000 0.746 135 G HN 0.317 nan 8.290 nan 0.000 0.576 136 A N -0.104 122.723 122.820 0.013 0.000 2.532 136 A HA 0.551 4.871 4.320 -0.000 0.000 0.273 136 A C 1.573 179.177 177.584 0.032 0.000 1.342 136 A CA 0.800 52.849 52.037 0.020 0.000 0.929 136 A CB -0.672 18.343 19.000 0.024 0.000 1.051 136 A HN 1.561 nan 8.150 nan 0.000 0.521 137 G N -0.895 107.918 108.800 0.022 0.000 2.314 137 G HA2 0.061 4.021 3.960 -0.000 0.000 0.292 137 G HA3 0.061 4.021 3.960 -0.000 0.000 0.292 137 G C 0.512 175.430 174.900 0.030 0.000 1.059 137 G CA 0.492 45.605 45.100 0.022 0.000 0.982 137 G HN 1.410 nan 8.290 nan 0.000 0.505 138 G N -1.176 107.639 108.800 0.025 0.000 3.013 138 G HA2 1.002 4.961 3.960 -0.000 0.000 0.278 138 G HA3 1.002 4.961 3.960 -0.000 0.000 0.278 138 G C -0.128 174.771 174.900 -0.002 0.000 1.353 138 G CA 0.370 45.487 45.100 0.028 0.000 1.043 138 G HN 1.706 nan 8.290 nan 0.000 0.523 139 S N -2.210 113.483 115.700 -0.011 0.000 2.588 139 S HA 0.728 5.198 4.470 -0.000 0.000 0.275 139 S C -1.577 172.964 174.600 -0.098 0.000 1.130 139 S CA -0.747 57.421 58.200 -0.054 0.000 0.855 139 S CB 2.079 65.255 63.200 -0.040 0.000 1.116 139 S HN 0.825 nan 8.310 nan 0.000 0.472 140 V N 1.628 121.418 119.914 -0.208 0.000 2.443 140 V HA 0.455 4.575 4.120 -0.000 0.000 0.293 140 V C -0.738 175.130 176.094 -0.376 0.000 1.021 140 V CA -0.423 61.618 62.300 -0.431 0.000 0.848 140 V CB 1.403 32.700 31.823 -0.878 0.000 0.998 140 V HN 0.974 nan 8.190 nan 0.000 0.424 141 E N 4.027 124.120 120.200 -0.178 0.000 2.156 141 E HA 0.410 4.760 4.350 -0.000 0.000 0.279 141 E C -1.040 175.612 176.600 0.086 0.000 0.965 141 E CA -0.827 55.546 56.400 -0.044 0.000 0.789 141 E CB 2.153 31.867 29.700 0.023 0.000 1.098 141 E HN 0.341 nan 8.360 nan 0.000 0.397 142 L N 3.204 124.467 121.223 0.066 0.000 2.290 142 L HA 0.184 4.524 4.340 -0.000 0.000 0.284 142 L C 0.225 177.158 176.870 0.106 0.000 1.078 142 L CA 0.279 55.219 54.840 0.166 0.000 0.815 142 L CB 1.253 43.370 42.059 0.096 0.000 1.162 142 L HN 0.498 nan 8.230 nan 0.000 0.435 143 T N 2.924 117.545 114.554 0.111 0.000 2.680 143 T HA -0.009 4.340 4.350 -0.000 0.000 0.314 143 T C 1.006 175.727 174.700 0.035 0.000 1.045 143 T CA -0.255 61.881 62.100 0.061 0.000 1.025 143 T CB 0.322 69.217 68.868 0.046 0.000 1.000 143 T HN 0.583 nan 8.240 nan 0.000 0.535 144 D N 0.249 120.664 120.400 0.025 0.000 2.144 144 D HA -0.078 4.562 4.640 -0.000 0.000 0.199 144 D C 2.123 178.428 176.300 0.008 0.000 0.984 144 D CA 0.765 54.774 54.000 0.015 0.000 0.834 144 D CB -0.046 40.763 40.800 0.015 0.000 0.955 144 D HN 0.322 nan 8.370 nan 0.000 0.465 145 L N 0.989 122.216 121.223 0.007 0.000 2.131 145 L HA -0.071 4.269 4.340 -0.000 0.000 0.210 145 L C 2.303 179.153 176.870 -0.034 0.000 1.092 145 L CA 1.292 56.128 54.840 -0.006 0.000 0.759 145 L CB -0.413 41.649 42.059 0.005 0.000 0.903 145 L HN 0.018 nan 8.230 nan 0.000 0.435 146 G N -0.770 108.016 108.800 -0.024 0.000 2.527 146 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.219 146 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.219 146 G C 0.944 175.832 174.900 -0.020 0.000 1.117 146 G CA 0.160 45.243 45.100 -0.029 0.000 0.759 146 G HN 0.512 nan 8.290 nan 0.000 0.556 147 E N 0.677 120.870 120.200 -0.011 0.000 2.441 147 E HA 0.037 4.387 4.350 -0.000 0.000 0.210 147 E C 0.037 176.628 176.600 -0.016 0.000 1.306 147 E CA 0.081 56.476 56.400 -0.008 0.000 1.307 147 E CB -0.032 29.667 29.700 -0.001 0.000 1.297 147 E HN 0.565 nan 8.360 nan 0.000 0.440 148 E N 1.265 121.447 120.200 -0.031 0.000 3.269 148 E HA 0.170 4.520 4.350 -0.000 0.000 0.221 148 E C -0.241 176.339 176.600 -0.033 0.000 1.113 148 E CA -0.164 56.216 56.400 -0.033 0.000 1.385 148 E CB 0.579 30.249 29.700 -0.049 0.000 1.345 148 E HN 0.007 nan 8.360 nan 0.000 0.435 149 R N 1.942 122.430 120.500 -0.020 0.000 2.724 149 R HA 0.308 4.648 4.340 -0.000 0.000 0.284 149 R C -0.477 175.819 176.300 -0.007 0.000 1.481 149 R CA -0.018 56.074 56.100 -0.014 0.000 1.652 149 R CB 0.849 31.143 30.300 -0.010 0.000 1.175 149 R HN 0.277 nan 8.270 nan 0.000 0.613 150 Q N 0.000 119.797 119.800 -0.004 0.000 2.315 150 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 150 Q CA 0.000 55.803 55.803 -0.001 0.000 1.022 150 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 150 Q HN 0.000 nan 8.270 nan 0.000 0.481