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 2qgg_1_A DATA FIRST_RESID 6 DATA SEQUENCE NVPEDRIQIG QLRSAYGLNG WLWVYSNTEP XSNXFDYLPW YIETKAGWQT DATA SEQUENCE VDVKRWKPHG KGLVVSLKGV SDRTGAESLV ASNIWIAKSQ LPKADVDEYY DATA SEQUENCE WSDLKGLTVL GLDDEEQEVN LGQIHELFET GANDVXVVRA TPDSIDSEER DATA SEQUENCE XIPWHKDVVQ RVDLEAGRIY VNWGVD 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.328 175.510 -0.304 0.000 1.280 6 N CA 0.000 53.005 53.050 -0.076 0.000 0.885 6 N CB 0.000 38.428 38.487 -0.098 0.000 1.341 7 V N 2.264 121.905 119.914 -0.455 0.000 2.506 7 V HA 0.103 4.163 4.120 -0.100 0.000 0.296 7 V C -1.564 174.100 176.094 -0.717 0.000 1.004 7 V CA -0.344 61.455 62.300 -0.836 0.000 1.150 7 V CB -1.048 30.080 31.823 -1.159 0.000 0.911 7 V HN 0.529 nan 8.190 nan 0.000 0.476 8 P HA 0.164 nan 4.420 nan 0.000 0.271 8 P C 0.555 177.603 177.300 -0.419 0.000 1.216 8 P CA -0.245 62.567 63.100 -0.481 0.000 0.776 8 P CB 1.524 32.976 31.700 -0.413 0.000 0.881 9 E N 0.843 120.869 120.200 -0.289 0.000 2.031 9 E HA -0.115 4.175 4.350 -0.100 0.000 0.193 9 E C 0.172 176.648 176.600 -0.205 0.000 0.994 9 E CA 1.402 57.659 56.400 -0.239 0.000 0.800 9 E CB -0.051 29.552 29.700 -0.162 0.000 0.752 9 E HN 0.523 nan 8.360 nan 0.000 0.447 10 D N 0.475 120.783 120.400 -0.152 0.000 2.274 10 D HA 0.224 4.804 4.640 -0.100 0.000 0.239 10 D C -0.187 176.066 176.300 -0.079 0.000 1.104 10 D CA -0.083 53.861 54.000 -0.093 0.000 0.840 10 D CB 1.048 41.816 40.800 -0.054 0.000 1.100 10 D HN 0.130 nan 8.370 nan 0.000 0.477 11 R N 0.964 121.453 120.500 -0.019 0.000 2.764 11 R HA 0.734 5.014 4.340 -0.100 0.000 0.270 11 R C -1.029 175.446 176.300 0.291 0.000 1.014 11 R CA -0.900 55.258 56.100 0.096 0.000 0.904 11 R CB 1.339 31.660 30.300 0.035 0.000 1.236 11 R HN 0.187 nan 8.270 nan 0.000 0.466 12 I N 0.760 121.506 120.570 0.293 0.000 2.509 12 I HA 0.270 4.379 4.170 -0.100 0.000 0.293 12 I C -0.479 175.618 176.117 -0.033 0.000 1.020 12 I CA -0.959 60.428 61.300 0.145 0.000 1.088 12 I CB 2.277 40.264 38.000 -0.021 0.000 1.267 12 I HN 0.543 nan 8.210 nan 0.000 0.430 13 Q N 5.759 125.270 119.800 -0.483 0.000 2.314 13 Q HA 0.311 4.591 4.340 -0.100 0.000 0.257 13 Q C 0.497 176.168 176.000 -0.549 0.000 0.975 13 Q CA -0.222 54.993 55.803 -0.979 0.000 0.933 13 Q CB 0.971 28.861 28.738 -1.413 0.000 1.195 13 Q HN 0.794 nan 8.270 nan 0.000 0.426 14 I N 0.581 120.842 120.570 -0.516 0.000 3.956 14 I HA 0.537 4.647 4.170 -0.100 0.000 0.333 14 I C 0.487 176.347 176.117 -0.430 0.000 1.302 14 I CA -0.040 61.000 61.300 -0.434 0.000 1.122 14 I CB 0.589 38.300 38.000 -0.482 0.000 1.013 14 I HN 0.566 nan 8.210 nan 0.000 0.405 15 G N 0.793 109.329 108.800 -0.439 0.000 2.325 15 G HA2 0.329 4.229 3.960 -0.100 0.000 0.295 15 G HA3 0.329 4.229 3.960 -0.100 0.000 0.295 15 G C -2.139 172.609 174.900 -0.253 0.000 1.274 15 G CA -0.564 44.349 45.100 -0.312 0.000 0.857 15 G HN 0.255 nan 8.290 nan 0.000 0.499 16 Q N -0.354 119.379 119.800 -0.112 0.000 2.327 16 Q HA 0.458 4.738 4.340 -0.100 0.000 0.265 16 Q C -1.341 174.680 176.000 0.036 0.000 0.993 16 Q CA -0.685 55.084 55.803 -0.057 0.000 0.885 16 Q CB 1.982 30.697 28.738 -0.038 0.000 1.379 16 Q HN 0.589 nan 8.270 nan 0.000 0.408 17 L N 4.083 125.338 121.223 0.054 0.000 2.360 17 L HA 0.343 4.623 4.340 -0.100 0.000 0.276 17 L C 0.930 177.888 176.870 0.147 0.000 1.121 17 L CA -0.267 54.656 54.840 0.138 0.000 0.845 17 L CB 0.215 42.364 42.059 0.149 0.000 1.143 17 L HN 0.549 nan 8.230 nan 0.000 0.452 18 R N 1.516 122.146 120.500 0.217 0.000 2.417 18 R HA 0.421 4.701 4.340 -0.100 0.000 0.189 18 R C 0.137 176.581 176.300 0.240 0.000 1.249 18 R CA -0.698 55.525 56.100 0.205 0.000 1.171 18 R CB 0.015 30.454 30.300 0.230 0.000 2.071 18 R HN 0.504 nan 8.270 nan 0.000 0.537 19 S N 0.713 116.577 115.700 0.272 0.000 2.573 19 S HA 0.216 4.626 4.470 -0.100 0.000 0.277 19 S C 0.043 174.892 174.600 0.414 0.000 1.346 19 S CA -0.331 58.047 58.200 0.296 0.000 1.034 19 S CB 0.659 64.010 63.200 0.252 0.000 0.879 19 S HN 0.554 nan 8.310 nan 0.000 0.528 20 A N 1.757 124.761 122.820 0.307 0.000 2.462 20 A HA 0.375 4.635 4.320 -0.100 0.000 0.243 20 A C -0.712 177.097 177.584 0.375 0.000 1.076 20 A CA 0.009 52.218 52.037 0.285 0.000 0.773 20 A CB -0.176 18.932 19.000 0.180 0.000 1.010 20 A HN 0.752 nan 8.150 nan 0.000 0.493 21 Y N 1.913 122.311 120.300 0.163 0.000 2.338 21 Y HA 0.505 4.997 4.550 -0.098 0.000 0.328 21 Y C 0.644 176.544 175.900 0.001 0.000 0.965 21 Y CA 0.536 58.668 58.100 0.053 0.000 1.208 21 Y CB 0.780 39.094 38.460 -0.243 0.000 1.132 21 Y HN 1.735 nan 8.280 nan 0.000 0.469 22 G N 3.903 112.375 108.800 -0.547 0.000 2.642 22 G HA2 -0.249 3.651 3.960 -0.100 0.000 0.231 22 G HA3 -0.249 3.651 3.960 -0.100 0.000 0.231 22 G C -0.248 174.550 174.900 -0.170 0.000 1.338 22 G CA -0.033 44.777 45.100 -0.484 0.000 0.883 22 G HN 0.833 nan 8.290 nan 0.000 0.570 23 L N 0.109 121.252 121.223 -0.133 0.000 2.766 23 L HA 0.312 4.592 4.340 -0.100 0.000 0.242 23 L C 1.372 178.250 176.870 0.013 0.000 1.136 23 L CA -0.103 54.712 54.840 -0.043 0.000 0.933 23 L CB 0.170 42.198 42.059 -0.052 0.000 1.241 23 L HN 0.409 nan 8.230 nan 0.000 0.522 24 N N 0.951 119.680 118.700 0.048 0.000 2.279 24 N HA 0.155 4.835 4.740 -0.100 0.000 0.226 24 N C 1.302 176.968 175.510 0.259 0.000 1.126 24 N CA 0.813 53.954 53.050 0.152 0.000 0.846 24 N CB 1.175 39.771 38.487 0.182 0.000 1.050 24 N HN 0.359 nan 8.380 nan 0.000 0.502 25 G N 0.003 108.924 108.800 0.201 0.000 2.179 25 G HA2 -0.255 3.645 3.960 -0.100 0.000 0.260 25 G HA3 -0.255 3.645 3.960 -0.100 0.000 0.260 25 G C -0.089 174.942 174.900 0.217 0.000 0.977 25 G CA -0.173 45.028 45.100 0.169 0.000 0.641 25 G HN 0.259 nan 8.290 nan 0.000 0.533 26 W N -0.306 121.015 121.300 0.035 0.000 2.034 26 W HA 0.694 5.295 4.660 -0.098 0.000 0.357 26 W C 0.736 177.315 176.519 0.099 0.000 1.326 26 W CA -0.125 57.258 57.345 0.062 0.000 1.318 26 W CB 0.259 29.790 29.460 0.118 0.000 1.193 26 W HN 0.174 nan 8.180 nan 0.000 0.620 27 L N 0.187 121.594 121.223 0.308 0.000 2.466 27 L HA 0.356 4.636 4.340 -0.100 0.000 0.258 27 L C -0.936 176.055 176.870 0.201 0.000 0.973 27 L CA -0.819 54.180 54.840 0.265 0.000 0.826 27 L CB 1.387 43.586 42.059 0.234 0.000 1.372 27 L HN 0.362 nan 8.230 nan 0.000 0.409 28 W N 1.946 123.388 121.300 0.236 0.000 2.150 28 W HA 0.553 5.150 4.660 -0.105 0.000 0.341 28 W C -0.105 176.526 176.519 0.186 0.000 1.276 28 W CA 0.127 57.581 57.345 0.181 0.000 1.238 28 W CB 1.034 30.591 29.460 0.161 0.000 1.128 28 W HN 0.156 nan 8.180 nan 0.000 0.581 29 V N 4.205 124.382 119.914 0.438 0.000 2.808 29 V HA 0.395 4.455 4.120 -0.100 0.000 0.308 29 V C -1.951 174.284 176.094 0.235 0.000 1.099 29 V CA -1.189 61.291 62.300 0.300 0.000 0.920 29 V CB 1.541 33.534 31.823 0.284 0.000 1.014 29 V HN 0.364 nan 8.190 nan 0.000 0.425 30 Y N 4.910 125.238 120.300 0.047 0.000 2.328 30 Y HA 0.702 5.187 4.550 -0.108 0.000 0.337 30 Y C 0.307 176.135 175.900 -0.118 0.000 1.008 30 Y CA 0.332 58.423 58.100 -0.016 0.000 1.129 30 Y CB 1.762 40.201 38.460 -0.035 0.000 1.185 30 Y HN 0.760 nan 8.280 nan 0.000 0.476 31 S N 3.956 119.216 115.700 -0.734 0.000 2.525 31 S HA 0.341 4.751 4.470 -0.100 0.000 0.290 31 S C 0.046 174.307 174.600 -0.566 0.000 1.152 31 S CA -0.628 57.236 58.200 -0.559 0.000 1.072 31 S CB 0.665 63.583 63.200 -0.472 0.000 1.027 31 S HN 0.942 nan 8.310 nan 0.000 0.500 32 N N 1.188 119.703 118.700 -0.309 0.000 2.236 32 N HA 0.096 4.776 4.740 -0.100 0.000 0.196 32 N C 0.010 175.424 175.510 -0.160 0.000 1.114 32 N CA -0.008 52.937 53.050 -0.175 0.000 0.859 32 N CB 0.575 38.979 38.487 -0.138 0.000 0.982 32 N HN 0.736 nan 8.380 nan 0.000 0.493 33 T N -1.438 113.002 114.554 -0.189 0.000 2.927 33 T HA 0.468 4.758 4.350 -0.100 0.000 0.281 33 T C -0.378 174.251 174.700 -0.119 0.000 0.998 33 T CA -0.611 61.416 62.100 -0.123 0.000 1.019 33 T CB 2.303 71.114 68.868 -0.094 0.000 1.061 33 T HN -0.158 nan 8.240 nan 0.000 0.518 34 E N 1.352 121.509 120.200 -0.071 0.000 2.294 34 E HA 0.522 4.811 4.350 -0.100 0.000 0.272 34 E C -2.669 173.914 176.600 -0.029 0.000 0.896 34 E CA -1.581 54.787 56.400 -0.054 0.000 0.802 34 E CB 0.875 30.550 29.700 -0.041 0.000 1.267 34 E HN 0.647 nan 8.360 nan 0.000 0.406 41 D N -0.158 120.250 120.400 0.015 0.000 2.350 41 D HA 0.059 4.639 4.640 -0.100 0.000 0.213 41 D C -0.054 176.144 176.300 -0.170 0.000 1.031 41 D CA 0.733 54.660 54.000 -0.121 0.000 0.861 41 D CB 0.129 40.763 40.800 -0.276 0.000 0.926 41 D HN 0.155 nan 8.370 nan 0.000 0.520 42 Y N 0.503 120.900 120.300 0.162 0.000 2.308 42 Y HA 0.429 4.960 4.550 -0.031 0.000 0.329 42 Y C 0.118 176.119 175.900 0.168 0.000 1.111 42 Y CA -0.942 57.272 58.100 0.190 0.000 1.179 42 Y CB 1.195 39.805 38.460 0.250 0.000 1.201 42 Y HN -0.233 nan 8.280 nan 0.000 0.483 43 L N 6.995 128.368 121.223 0.249 0.000 2.516 43 L HA 0.665 4.945 4.340 -0.100 0.000 0.267 43 L C -2.773 174.153 176.870 0.094 0.000 0.957 43 L CA -1.760 53.136 54.840 0.095 0.000 0.860 43 L CB 1.615 43.697 42.059 0.039 0.000 1.265 43 L HN 0.384 nan 8.230 nan 0.000 0.403 44 P HA 0.427 nan 4.420 nan 0.000 0.321 44 P C -1.528 175.785 177.300 0.021 0.000 1.304 44 P CA -0.419 62.630 63.100 -0.085 0.000 0.759 44 P CB 0.909 32.498 31.700 -0.186 0.000 1.385 45 W N -1.174 119.944 121.300 -0.302 0.000 2.689 45 W HA 0.387 5.002 4.660 -0.076 0.000 0.340 45 W C -0.872 175.454 176.519 -0.321 0.000 1.060 45 W CA -0.265 56.947 57.345 -0.221 0.000 1.218 45 W CB 0.562 29.998 29.460 -0.039 0.000 1.410 45 W HN 0.181 nan 8.180 nan 0.000 0.528 46 Y N 4.124 124.677 120.300 0.423 0.000 2.388 46 Y HA 0.401 4.882 4.550 -0.116 0.000 0.328 46 Y C 0.550 176.792 175.900 0.569 0.000 0.963 46 Y CA -1.117 57.252 58.100 0.449 0.000 1.240 46 Y CB 0.596 39.259 38.460 0.338 0.000 1.118 46 Y HN 0.185 nan 8.280 nan 0.000 0.484 47 I N -0.817 120.075 120.570 0.536 0.000 2.412 47 I HA 0.572 4.682 4.170 -0.100 0.000 0.296 47 I C -0.224 175.908 176.117 0.025 0.000 0.987 47 I CA -0.946 60.541 61.300 0.313 0.000 1.180 47 I CB 2.121 40.252 38.000 0.218 0.000 1.340 47 I HN 0.470 nan 8.210 nan 0.000 0.455 48 E N 5.358 125.352 120.200 -0.344 0.000 2.014 48 E HA 0.232 4.522 4.350 -0.100 0.000 0.275 48 E C -0.408 175.965 176.600 -0.378 0.000 0.997 48 E CA -0.395 55.483 56.400 -0.871 0.000 0.804 48 E CB 0.959 29.921 29.700 -1.231 0.000 1.090 48 E HN 0.842 nan 8.360 nan 0.000 0.401 49 T N 0.764 115.162 114.554 -0.260 0.000 2.912 49 T HA 0.275 4.565 4.350 -0.100 0.000 0.280 49 T C 1.061 175.691 174.700 -0.117 0.000 0.989 49 T CA -0.727 61.301 62.100 -0.120 0.000 0.995 49 T CB 1.354 70.199 68.868 -0.038 0.000 1.077 49 T HN 0.349 nan 8.240 nan 0.000 0.531 50 K N 0.340 120.704 120.400 -0.061 0.000 2.360 50 K HA 0.025 4.285 4.320 -0.100 0.000 0.201 50 K C 1.327 177.907 176.600 -0.034 0.000 1.046 50 K CA 1.127 57.387 56.287 -0.044 0.000 0.940 50 K CB -0.221 32.267 32.500 -0.019 0.000 0.748 50 K HN 0.676 nan 8.250 nan 0.000 0.465 51 A N 1.194 123.998 122.820 -0.027 0.000 2.911 51 A HA 0.494 4.754 4.320 -0.100 0.000 0.304 51 A C 0.392 177.977 177.584 0.001 0.000 1.144 51 A CA 0.139 52.173 52.037 -0.005 0.000 0.988 51 A CB -0.094 18.912 19.000 0.011 0.000 1.141 51 A HN 0.302 nan 8.150 nan 0.000 0.552 52 G N -1.085 107.694 108.800 -0.034 0.000 2.685 52 G HA2 -0.155 3.745 3.960 -0.100 0.000 0.387 52 G HA3 -0.155 3.745 3.960 -0.100 0.000 0.387 52 G C -0.473 174.402 174.900 -0.041 0.000 1.324 52 G CA -0.485 44.609 45.100 -0.009 0.000 0.878 52 G HN 0.578 nan 8.290 nan 0.000 0.527 53 W N 0.753 122.073 121.300 0.033 0.000 2.184 53 W HA 0.615 5.207 4.660 -0.112 0.000 0.338 53 W C 0.896 177.465 176.519 0.082 0.000 1.257 53 W CA 0.110 57.489 57.345 0.057 0.000 1.243 53 W CB 0.777 30.256 29.460 0.032 0.000 1.122 53 W HN 0.660 nan 8.180 nan 0.000 0.585 54 Q N 0.950 120.972 119.800 0.369 0.000 2.340 54 Q HA 0.368 4.647 4.340 -0.100 0.000 0.276 54 Q C -1.016 175.163 176.000 0.299 0.000 1.048 54 Q CA -0.871 55.088 55.803 0.261 0.000 0.832 54 Q CB 2.466 31.302 28.738 0.163 0.000 1.373 54 Q HN 0.230 nan 8.270 nan 0.000 0.409 55 T N 1.468 116.154 114.554 0.221 0.000 2.795 55 T HA 0.575 4.865 4.350 -0.100 0.000 0.282 55 T C -0.573 174.170 174.700 0.072 0.000 0.980 55 T CA -0.398 61.788 62.100 0.144 0.000 1.012 55 T CB 0.948 69.891 68.868 0.124 0.000 0.936 55 T HN 0.258 nan 8.240 nan 0.000 0.457 56 V N 2.867 122.806 119.914 0.041 0.000 2.841 56 V HA 0.459 4.519 4.120 -0.100 0.000 0.310 56 V C -0.991 175.026 176.094 -0.128 0.000 1.090 56 V CA -1.078 61.220 62.300 -0.003 0.000 0.930 56 V CB 2.510 34.372 31.823 0.065 0.000 1.014 56 V HN 0.784 nan 8.190 nan 0.000 0.425 57 D N 1.606 121.895 120.400 -0.185 0.000 2.192 57 D HA 0.546 5.126 4.640 -0.100 0.000 0.246 57 D C -0.385 175.682 176.300 -0.388 0.000 1.042 57 D CA -0.174 53.661 54.000 -0.274 0.000 0.847 57 D CB 2.139 42.835 40.800 -0.173 0.000 1.186 57 D HN 0.269 nan 8.370 nan 0.000 0.461 58 V N 2.982 122.579 119.914 -0.529 0.000 2.583 58 V HA 0.114 4.174 4.120 -0.100 0.000 0.287 58 V C 1.470 177.345 176.094 -0.366 0.000 1.051 58 V CA 0.079 62.070 62.300 -0.515 0.000 1.010 58 V CB 1.563 33.070 31.823 -0.527 0.000 0.988 58 V HN 0.552 nan 8.190 nan 0.000 0.478 59 K N 4.279 124.426 120.400 -0.421 0.000 2.240 59 K HA 0.249 4.509 4.320 -0.100 0.000 0.202 59 K C 0.685 177.003 176.600 -0.469 0.000 1.053 59 K CA 0.224 56.193 56.287 -0.531 0.000 0.973 59 K CB 0.458 32.550 32.500 -0.680 0.000 0.924 59 K HN 0.812 nan 8.250 nan 0.000 0.477 60 R N -0.624 119.595 120.500 -0.468 0.000 2.733 60 R HA 0.298 4.578 4.340 -0.100 0.000 0.272 60 R C -1.649 174.371 176.300 -0.467 0.000 1.029 60 R CA -1.068 54.779 56.100 -0.423 0.000 0.888 60 R CB 0.853 30.939 30.300 -0.356 0.000 1.251 60 R HN 0.156 nan 8.270 nan 0.000 0.464 61 W N 0.020 121.010 121.300 -0.517 0.000 2.989 61 W HA 0.611 5.223 4.660 -0.081 0.000 0.344 61 W C -2.057 174.335 176.519 -0.211 0.000 1.233 61 W CA -0.954 56.072 57.345 -0.531 0.000 1.187 61 W CB 1.006 29.708 29.460 -1.263 0.000 1.443 61 W HN 0.908 nan 8.180 nan 0.000 0.573 62 K N 0.615 121.142 120.400 0.211 0.000 2.610 62 K HA 0.482 4.742 4.320 -0.100 0.000 0.278 62 K C -3.223 173.534 176.600 0.262 0.000 0.964 62 K CA -1.420 54.932 56.287 0.108 0.000 0.859 62 K CB 2.599 35.100 32.500 0.002 0.000 1.434 62 K HN 0.076 nan 8.250 nan 0.000 0.410 63 P HA 0.143 nan 4.420 nan 0.000 0.279 63 P C -1.328 176.091 177.300 0.199 0.000 1.239 63 P CA -0.082 63.174 63.100 0.261 0.000 0.789 63 P CB 0.614 32.467 31.700 0.253 0.000 0.933 64 H N 1.192 120.302 119.070 0.067 0.000 2.970 64 H HA 0.441 4.936 4.556 -0.101 0.000 0.315 64 H C 1.075 176.553 175.328 0.249 0.000 0.992 64 H CA 0.917 56.990 56.048 0.043 0.000 1.363 64 H CB 0.517 30.113 29.762 -0.276 0.000 1.532 64 H HN 0.786 nan 8.280 nan 0.000 0.514 65 G N 4.603 113.349 108.800 -0.089 0.000 2.665 65 G HA2 -0.516 3.384 3.960 -0.100 0.000 0.326 65 G HA3 -0.516 3.384 3.960 -0.100 0.000 0.326 65 G C 1.408 176.357 174.900 0.082 0.000 1.231 65 G CA 1.114 46.191 45.100 -0.038 0.000 0.992 65 G HN 0.692 nan 8.290 nan 0.000 0.549 66 K N 0.441 120.898 120.400 0.095 0.000 1.987 66 K HA 0.174 4.434 4.320 -0.100 0.000 0.216 66 K C 2.122 178.816 176.600 0.158 0.000 1.051 66 K CA 2.127 58.465 56.287 0.085 0.000 0.942 66 K CB -0.679 31.824 32.500 0.004 0.000 0.722 66 K HN 0.958 nan 8.250 nan 0.000 0.444 67 G N 0.390 109.379 108.800 0.314 0.000 3.407 67 G HA2 0.585 4.485 3.960 -0.100 0.000 0.187 67 G HA3 0.585 4.485 3.960 -0.100 0.000 0.187 67 G C -0.941 174.209 174.900 0.417 0.000 1.262 67 G CA -0.783 44.527 45.100 0.350 0.000 0.808 67 G HN 0.085 nan 8.290 nan 0.000 0.687 68 L N 0.233 121.732 121.223 0.460 0.000 2.409 68 L HA 0.656 4.936 4.340 -0.100 0.000 0.262 68 L C -0.690 176.280 176.870 0.167 0.000 0.992 68 L CA -1.220 53.818 54.840 0.330 0.000 0.817 68 L CB 2.428 44.719 42.059 0.388 0.000 1.350 68 L HN 0.444 nan 8.230 nan 0.000 0.411 69 V N 0.259 120.156 119.914 -0.029 0.000 2.735 69 V HA 0.833 4.893 4.120 -0.100 0.000 0.310 69 V C -0.871 175.325 176.094 0.169 0.000 1.061 69 V CA -0.728 61.466 62.300 -0.177 0.000 0.913 69 V CB 2.069 33.414 31.823 -0.795 0.000 1.005 69 V HN 0.518 nan 8.190 nan 0.000 0.428 70 V N 2.631 122.633 119.914 0.147 0.000 2.914 70 V HA 0.797 4.857 4.120 -0.100 0.000 0.314 70 V C -0.297 175.529 176.094 -0.447 0.000 1.084 70 V CA 0.037 62.309 62.300 -0.048 0.000 0.963 70 V CB 2.576 34.546 31.823 0.245 0.000 1.025 70 V HN 1.275 nan 8.190 nan 0.000 0.432 71 S N 5.742 120.939 115.700 -0.840 0.000 2.530 71 S HA 0.675 5.085 4.470 -0.100 0.000 0.322 71 S C -0.915 173.352 174.600 -0.555 0.000 1.085 71 S CA -0.584 57.013 58.200 -1.005 0.000 1.096 71 S CB 0.363 62.643 63.200 -1.532 0.000 0.988 71 S HN 0.611 nan 8.310 nan 0.000 0.466 72 L N 4.590 125.591 121.223 -0.370 0.000 2.289 72 L HA 0.502 4.782 4.340 -0.100 0.000 0.285 72 L C 0.507 177.232 176.870 -0.242 0.000 1.049 72 L CA -0.848 53.827 54.840 -0.275 0.000 0.804 72 L CB 1.063 43.036 42.059 -0.143 0.000 1.195 72 L HN 0.571 nan 8.230 nan 0.000 0.428 73 K N 1.985 122.238 120.400 -0.246 0.000 2.511 73 K HA 0.102 4.362 4.320 -0.100 0.000 0.280 73 K C 1.079 177.609 176.600 -0.118 0.000 1.008 73 K CA 1.148 57.317 56.287 -0.196 0.000 1.050 73 K CB 0.232 32.626 32.500 -0.177 0.000 0.889 73 K HN 0.851 nan 8.250 nan 0.000 0.484 74 G N 2.022 110.768 108.800 -0.089 0.000 2.199 74 G HA2 -0.237 3.663 3.960 -0.100 0.000 0.254 74 G HA3 -0.237 3.663 3.960 -0.100 0.000 0.254 74 G C -0.255 174.626 174.900 -0.032 0.000 0.982 74 G CA 0.162 45.235 45.100 -0.045 0.000 0.632 74 G HN 0.521 nan 8.290 nan 0.000 0.529 75 V N 2.031 121.915 119.914 -0.050 0.000 2.304 75 V HA 0.616 4.676 4.120 -0.100 0.000 0.278 75 V C 0.849 176.931 176.094 -0.020 0.000 1.018 75 V CA 0.427 62.713 62.300 -0.022 0.000 0.814 75 V CB 1.263 33.074 31.823 -0.020 0.000 1.021 75 V HN 0.799 nan 8.190 nan 0.000 0.440 76 S N 1.278 116.985 115.700 0.011 0.000 2.666 76 S HA 0.270 4.680 4.470 -0.100 0.000 0.239 76 S C 0.054 174.690 174.600 0.060 0.000 1.031 76 S CA -0.182 58.039 58.200 0.035 0.000 1.015 76 S CB 0.037 63.252 63.200 0.024 0.000 0.981 76 S HN 0.816 nan 8.310 nan 0.000 0.547 77 D N -0.202 120.231 120.400 0.055 0.000 2.566 77 D HA 0.545 5.125 4.640 -0.100 0.000 0.254 77 D C 0.648 176.984 176.300 0.060 0.000 1.090 77 D CA -1.103 52.928 54.000 0.053 0.000 1.034 77 D CB 0.966 41.788 40.800 0.037 0.000 1.434 77 D HN -0.150 nan 8.370 nan 0.000 0.509 78 R N -0.477 120.053 120.500 0.049 0.000 2.081 78 R HA -0.073 4.207 4.340 -0.100 0.000 0.235 78 R C 1.533 177.866 176.300 0.054 0.000 1.131 78 R CA 2.313 58.445 56.100 0.052 0.000 0.960 78 R CB -0.940 29.381 30.300 0.034 0.000 0.856 78 R HN 0.626 nan 8.270 nan 0.000 0.436 79 T N -1.013 113.566 114.554 0.043 0.000 2.867 79 T HA -0.039 4.251 4.350 -0.100 0.000 0.268 79 T C 1.730 176.457 174.700 0.045 0.000 1.057 79 T CA 1.260 63.384 62.100 0.040 0.000 1.136 79 T CB -0.509 68.378 68.868 0.031 0.000 0.874 79 T HN 0.546 nan 8.240 nan 0.000 0.466 80 G N 0.757 109.584 108.800 0.046 0.000 2.443 80 G HA2 0.095 3.995 3.960 -0.100 0.000 0.219 80 G HA3 0.095 3.995 3.960 -0.100 0.000 0.219 80 G C 1.668 176.603 174.900 0.059 0.000 1.131 80 G CA 0.724 45.852 45.100 0.046 0.000 0.775 80 G HN 0.582 nan 8.290 nan 0.000 0.547 81 A N 0.892 123.757 122.820 0.074 0.000 1.903 81 A HA 0.161 4.421 4.320 -0.100 0.000 0.213 81 A C 2.068 179.710 177.584 0.097 0.000 1.185 81 A CA 1.298 53.394 52.037 0.098 0.000 0.628 81 A CB -0.171 18.906 19.000 0.129 0.000 0.830 81 A HN 0.374 nan 8.150 nan 0.000 0.446 82 E N 0.788 121.038 120.200 0.083 0.000 2.265 82 E HA -0.126 4.164 4.350 -0.100 0.000 0.196 82 E C 1.835 178.471 176.600 0.060 0.000 0.996 82 E CA 1.276 57.721 56.400 0.074 0.000 0.832 82 E CB -0.185 29.552 29.700 0.061 0.000 0.756 82 E HN 0.739 nan 8.360 nan 0.000 0.491 83 S N -0.154 115.578 115.700 0.053 0.000 2.593 83 S HA 0.107 4.517 4.470 -0.100 0.000 0.217 83 S C 1.577 176.203 174.600 0.043 0.000 0.966 83 S CA 0.084 58.309 58.200 0.042 0.000 0.914 83 S CB 0.090 63.311 63.200 0.036 0.000 0.776 83 S HN 0.158 nan 8.310 nan 0.000 0.523 84 L N 0.520 121.778 121.223 0.060 0.000 2.749 84 L HA 0.336 4.616 4.340 -0.100 0.000 0.242 84 L C 0.129 177.042 176.870 0.072 0.000 1.103 84 L CA -0.200 54.679 54.840 0.065 0.000 0.906 84 L CB 0.241 42.351 42.059 0.085 0.000 1.228 84 L HN 0.101 nan 8.230 nan 0.000 0.517 85 V N 2.266 122.229 119.914 0.081 0.000 2.678 85 V HA -0.140 3.920 4.120 -0.100 0.000 0.304 85 V C 1.351 177.481 176.094 0.061 0.000 1.086 85 V CA 1.230 63.584 62.300 0.089 0.000 1.246 85 V CB 0.131 32.007 31.823 0.088 0.000 0.861 85 V HN 0.603 nan 8.190 nan 0.000 0.491 86 A N 3.530 126.388 122.820 0.064 0.000 3.080 86 A HA -0.147 4.113 4.320 -0.100 0.000 0.254 86 A C 0.775 178.366 177.584 0.012 0.000 1.277 86 A CA 0.795 52.851 52.037 0.031 0.000 1.065 86 A CB -2.248 16.762 19.000 0.016 0.000 1.160 86 A HN 1.775 nan 8.150 nan 0.000 0.886 87 S N 0.833 116.546 115.700 0.021 0.000 2.586 87 S HA 0.606 5.016 4.470 -0.100 0.000 0.274 87 S C -0.030 174.571 174.600 0.001 0.000 1.281 87 S CA -0.575 57.625 58.200 -0.000 0.000 1.035 87 S CB 0.949 64.150 63.200 0.001 0.000 0.962 87 S HN 0.429 nan 8.310 nan 0.000 0.512 88 N N 1.370 120.074 118.700 0.007 0.000 2.530 88 N HA 0.385 5.065 4.740 -0.100 0.000 0.277 88 N C -0.618 174.906 175.510 0.022 0.000 1.168 88 N CA -0.236 52.798 53.050 -0.027 0.000 0.979 88 N CB 0.591 39.096 38.487 0.030 0.000 1.141 88 N HN 0.638 nan 8.380 nan 0.000 0.459 89 I N 1.175 121.616 120.570 -0.216 0.000 2.362 89 I HA 0.386 4.496 4.170 -0.100 0.000 0.289 89 I C -0.683 175.254 176.117 -0.301 0.000 0.994 89 I CA -0.645 60.525 61.300 -0.217 0.000 1.158 89 I CB 0.744 38.382 38.000 -0.603 0.000 1.315 89 I HN 0.285 nan 8.210 nan 0.000 0.451 90 W N 6.836 128.135 121.300 -0.001 0.000 2.902 90 W HA 0.795 5.396 4.660 -0.098 0.000 0.346 90 W C -0.470 176.109 176.519 0.100 0.000 1.139 90 W CA -0.750 56.621 57.345 0.044 0.000 1.139 90 W CB 1.194 30.771 29.460 0.194 0.000 1.439 90 W HN 0.248 nan 8.180 nan 0.000 0.558 91 I N -0.297 120.455 120.570 0.302 0.000 2.969 91 I HA 0.909 5.019 4.170 -0.100 0.000 0.307 91 I C -0.246 175.986 176.117 0.192 0.000 1.149 91 I CA -1.697 59.747 61.300 0.239 0.000 1.008 91 I CB 1.567 39.484 38.000 -0.139 0.000 1.232 91 I HN 0.444 nan 8.210 nan 0.000 0.435 92 A N 3.097 126.034 122.820 0.195 0.000 2.445 92 A HA 0.206 4.466 4.320 -0.100 0.000 0.242 92 A C 1.208 178.818 177.584 0.043 0.000 1.075 92 A CA -0.035 52.039 52.037 0.062 0.000 0.777 92 A CB 0.468 19.507 19.000 0.065 0.000 1.013 92 A HN 0.990 nan 8.150 nan 0.000 0.493 93 K N 0.844 121.254 120.400 0.016 0.000 2.160 93 K HA -0.155 4.105 4.320 -0.100 0.000 0.206 93 K C 1.301 177.919 176.600 0.029 0.000 1.047 93 K CA 1.976 58.274 56.287 0.018 0.000 0.930 93 K CB -0.112 32.391 32.500 0.005 0.000 0.720 93 K HN 0.793 nan 8.250 nan 0.000 0.450 94 S N -0.216 115.506 115.700 0.036 0.000 2.583 94 S HA 0.086 4.496 4.470 -0.100 0.000 0.239 94 S C 0.013 174.662 174.600 0.082 0.000 0.966 94 S CA -0.739 57.491 58.200 0.050 0.000 0.973 94 S CB 0.318 63.539 63.200 0.034 0.000 0.794 94 S HN 0.315 nan 8.310 nan 0.000 0.463 95 Q N 1.559 121.424 119.800 0.109 0.000 2.337 95 Q HA 0.458 4.738 4.340 -0.100 0.000 0.255 95 Q C -1.235 174.916 176.000 0.253 0.000 0.997 95 Q CA -0.613 55.294 55.803 0.174 0.000 0.925 95 Q CB 0.424 29.282 28.738 0.201 0.000 1.212 95 Q HN 0.446 nan 8.270 nan 0.000 0.436 96 L N 6.987 128.332 121.223 0.204 0.000 2.375 96 L HA 0.453 4.733 4.340 -0.100 0.000 0.271 96 L C -1.941 175.018 176.870 0.149 0.000 1.107 96 L CA -1.666 53.283 54.840 0.181 0.000 0.806 96 L CB 0.427 42.541 42.059 0.093 0.000 1.146 96 L HN 0.592 nan 8.230 nan 0.000 0.447 97 P HA 0.143 nan 4.420 nan 0.000 0.275 97 P C -1.277 175.935 177.300 -0.146 0.000 1.227 97 P CA -0.444 62.437 63.100 -0.365 0.000 0.781 97 P CB 0.664 31.963 31.700 -0.668 0.000 0.906 98 K N 1.745 122.081 120.400 -0.108 0.000 2.752 98 K HA 0.475 4.735 4.320 -0.100 0.000 0.199 98 K C -0.372 176.213 176.600 -0.026 0.000 1.069 98 K CA -0.568 55.695 56.287 -0.039 0.000 1.033 98 K CB 1.421 33.926 32.500 0.008 0.000 1.229 98 K HN 0.466 nan 8.250 nan 0.000 0.572 99 A N 1.653 124.444 122.820 -0.047 0.000 2.492 99 A HA 0.037 4.297 4.320 -0.100 0.000 0.254 99 A C 0.633 178.222 177.584 0.008 0.000 1.091 99 A CA -0.095 51.923 52.037 -0.031 0.000 0.768 99 A CB 0.149 19.107 19.000 -0.070 0.000 1.028 99 A HN 0.593 nan 8.150 nan 0.000 0.498 100 D N 1.730 122.162 120.400 0.054 0.000 2.221 100 D HA -0.159 4.421 4.640 -0.100 0.000 0.204 100 D C 2.150 178.559 176.300 0.181 0.000 0.982 100 D CA 1.796 55.918 54.000 0.204 0.000 0.857 100 D CB -0.311 40.600 40.800 0.185 0.000 0.934 100 D HN 0.529 nan 8.370 nan 0.000 0.475 101 V N -0.683 119.165 119.914 -0.110 0.000 2.407 101 V HA -0.183 3.877 4.120 -0.100 0.000 0.248 101 V C 1.593 177.765 176.094 0.130 0.000 1.055 101 V CA 1.751 63.916 62.300 -0.225 0.000 1.049 101 V CB -0.454 30.975 31.823 -0.657 0.000 0.662 101 V HN -0.034 nan 8.190 nan 0.000 0.455 102 D N 0.067 120.478 120.400 0.018 0.000 2.234 102 D HA -0.055 4.525 4.640 -0.100 0.000 0.205 102 D C 2.029 178.320 176.300 -0.015 0.000 0.962 102 D CA 1.047 55.050 54.000 0.005 0.000 0.855 102 D CB 0.003 40.798 40.800 -0.009 0.000 0.951 102 D HN 0.535 nan 8.370 nan 0.000 0.500 103 E N -0.361 119.837 120.200 -0.003 0.000 2.474 103 E HA 0.043 4.332 4.350 -0.100 0.000 0.194 103 E C -0.169 176.249 176.600 -0.304 0.000 1.041 103 E CA 0.058 56.379 56.400 -0.132 0.000 0.874 103 E CB 0.360 29.923 29.700 -0.228 0.000 0.914 103 E HN 0.364 nan 8.360 nan 0.000 0.498 104 Y N -0.819 119.502 120.300 0.036 0.000 2.536 104 Y HA 0.409 4.898 4.550 -0.102 0.000 0.347 104 Y C -0.399 175.374 175.900 -0.213 0.000 1.000 104 Y CA -1.014 57.135 58.100 0.081 0.000 1.051 104 Y CB 1.345 39.922 38.460 0.195 0.000 1.259 104 Y HN -0.214 nan 8.280 nan 0.000 0.468 105 Y N -1.355 119.061 120.300 0.194 0.000 2.605 105 Y HA 0.167 4.657 4.550 -0.100 0.000 0.343 105 Y C 0.314 176.236 175.900 0.037 0.000 1.036 105 Y CA -1.629 56.505 58.100 0.056 0.000 1.065 105 Y CB 0.684 39.174 38.460 0.050 0.000 1.288 105 Y HN 0.777 nan 8.280 nan 0.000 0.481 106 W N 1.078 122.363 121.300 -0.024 0.000 2.290 106 W HA -0.277 4.322 4.660 -0.101 0.000 0.323 106 W C 2.065 178.578 176.519 -0.010 0.000 1.260 106 W CA 2.972 60.269 57.345 -0.080 0.000 1.266 106 W CB -0.663 28.743 29.460 -0.090 0.000 1.149 106 W HN 0.519 nan 8.180 nan 0.000 0.482 107 S N 0.153 115.806 115.700 -0.078 0.000 2.423 107 S HA -0.240 4.170 4.470 -0.100 0.000 0.238 107 S C 1.267 175.729 174.600 -0.230 0.000 1.028 107 S CA 1.756 59.799 58.200 -0.262 0.000 1.000 107 S CB -0.542 62.620 63.200 -0.064 0.000 0.797 107 S HN 0.397 nan 8.310 nan 0.000 0.487 108 D N 0.767 121.128 120.400 -0.065 0.000 2.249 108 D HA 0.069 4.649 4.640 -0.100 0.000 0.205 108 D C 1.544 177.807 176.300 -0.061 0.000 0.962 108 D CA 0.665 54.677 54.000 0.020 0.000 0.860 108 D CB -0.038 40.918 40.800 0.259 0.000 0.955 108 D HN 0.382 nan 8.370 nan 0.000 0.505 109 L N 0.422 121.551 121.223 -0.157 0.000 2.529 109 L HA 0.077 4.357 4.340 -0.100 0.000 0.223 109 L C 0.737 177.446 176.870 -0.269 0.000 1.113 109 L CA 0.040 54.773 54.840 -0.179 0.000 0.861 109 L CB -0.097 41.899 42.059 -0.105 0.000 1.012 109 L HN -0.299 nan 8.230 nan 0.000 0.461 110 K N 1.693 121.794 120.400 -0.498 0.000 2.476 110 K HA 0.001 4.261 4.320 -0.100 0.000 0.273 110 K C 1.159 177.626 176.600 -0.221 0.000 1.056 110 K CA 0.927 56.925 56.287 -0.481 0.000 1.150 110 K CB -0.198 31.947 32.500 -0.592 0.000 0.838 110 K HN 0.351 nan 8.250 nan 0.000 0.486 111 G N 2.650 111.378 108.800 -0.120 0.000 2.160 111 G HA2 -0.269 3.631 3.960 -0.100 0.000 0.251 111 G HA3 -0.269 3.631 3.960 -0.100 0.000 0.251 111 G C 0.011 174.876 174.900 -0.057 0.000 1.008 111 G CA -0.232 44.830 45.100 -0.064 0.000 0.724 111 G HN 0.458 nan 8.290 nan 0.000 0.514 112 L N 0.452 121.639 121.223 -0.060 0.000 2.357 112 L HA 0.512 4.792 4.340 -0.100 0.000 0.273 112 L C 0.864 177.701 176.870 -0.056 0.000 1.080 112 L CA -0.656 54.142 54.840 -0.070 0.000 0.803 112 L CB 1.391 43.396 42.059 -0.091 0.000 1.174 112 L HN 0.108 nan 8.230 nan 0.000 0.443 113 T N 1.685 116.191 114.554 -0.080 0.000 2.856 113 T HA 0.300 4.590 4.350 -0.100 0.000 0.292 113 T C -0.082 174.550 174.700 -0.113 0.000 0.980 113 T CA -0.382 61.672 62.100 -0.076 0.000 1.091 113 T CB 1.393 70.213 68.868 -0.079 0.000 0.936 113 T HN 0.191 nan 8.240 nan 0.000 0.503 114 V N 5.433 125.303 119.914 -0.074 0.000 2.350 114 V HA 0.350 4.410 4.120 -0.100 0.000 0.276 114 V C -0.020 176.030 176.094 -0.073 0.000 1.028 114 V CA -0.652 61.599 62.300 -0.082 0.000 0.860 114 V CB 0.785 32.589 31.823 -0.031 0.000 0.990 114 V HN 0.698 nan 8.190 nan 0.000 0.453 115 L N 5.229 126.380 121.223 -0.120 0.000 2.280 115 L HA 0.661 4.941 4.340 -0.100 0.000 0.287 115 L C 0.926 177.815 176.870 0.031 0.000 1.023 115 L CA -0.088 54.724 54.840 -0.046 0.000 0.819 115 L CB 1.343 43.360 42.059 -0.071 0.000 1.212 115 L HN 0.758 nan 8.230 nan 0.000 0.420 116 G N 2.843 111.684 108.800 0.068 0.000 2.583 116 G HA2 0.627 4.527 3.960 -0.100 0.000 0.280 116 G HA3 0.627 4.527 3.960 -0.100 0.000 0.280 116 G C -1.357 173.600 174.900 0.094 0.000 1.376 116 G CA -0.430 44.736 45.100 0.110 0.000 1.043 116 G HN 0.342 nan 8.290 nan 0.000 0.538 117 L N 0.746 122.014 121.223 0.076 0.000 2.528 117 L HA 0.344 4.624 4.340 -0.100 0.000 0.267 117 L C -0.708 176.158 176.870 -0.006 0.000 0.961 117 L CA -0.718 54.150 54.840 0.046 0.000 0.866 117 L CB 1.651 43.748 42.059 0.064 0.000 1.248 117 L HN 0.771 nan 8.230 nan 0.000 0.404 118 D N 1.148 121.537 120.400 -0.018 0.000 2.393 118 D HA 0.055 4.635 4.640 -0.100 0.000 0.246 118 D C 0.862 177.119 176.300 -0.072 0.000 1.275 118 D CA 0.426 54.400 54.000 -0.045 0.000 0.979 118 D CB 0.546 41.324 40.800 -0.036 0.000 1.101 118 D HN 0.694 nan 8.370 nan 0.000 0.505 119 D N -1.204 119.152 120.400 -0.074 0.000 2.149 119 D HA -0.228 4.352 4.640 -0.100 0.000 0.198 119 D C 0.972 177.214 176.300 -0.096 0.000 0.990 119 D CA 1.065 55.017 54.000 -0.079 0.000 0.839 119 D CB -0.372 40.392 40.800 -0.061 0.000 0.948 119 D HN 0.558 nan 8.370 nan 0.000 0.460 120 E N 0.156 120.301 120.200 -0.093 0.000 2.365 120 E HA 0.007 4.297 4.350 -0.100 0.000 0.188 120 E C -0.397 176.105 176.600 -0.163 0.000 1.102 120 E CA -0.010 56.320 56.400 -0.117 0.000 0.927 120 E CB -0.174 29.474 29.700 -0.086 0.000 1.073 120 E HN 0.337 nan 8.360 nan 0.000 0.467 121 E N 0.392 120.479 120.200 -0.188 0.000 2.722 121 E HA -0.207 4.083 4.350 -0.100 0.000 0.265 121 E C -0.390 176.149 176.600 -0.103 0.000 1.081 121 E CA 0.377 56.631 56.400 -0.244 0.000 0.781 121 E CB -0.603 28.779 29.700 -0.529 0.000 1.372 121 E HN 0.188 nan 8.360 nan 0.000 0.423 122 Q N 0.619 120.389 119.800 -0.050 0.000 2.241 122 Q HA 0.252 4.531 4.340 -0.100 0.000 0.254 122 Q C -0.041 175.981 176.000 0.037 0.000 0.917 122 Q CA -0.065 55.739 55.803 0.000 0.000 0.919 122 Q CB 1.109 29.839 28.738 -0.012 0.000 1.237 122 Q HN 0.220 nan 8.270 nan 0.000 0.434 123 E N 1.056 121.297 120.200 0.069 0.000 2.324 123 E HA 0.210 4.500 4.350 -0.100 0.000 0.271 123 E C -0.664 175.969 176.600 0.055 0.000 1.028 123 E CA -0.184 56.266 56.400 0.084 0.000 0.890 123 E CB 1.470 31.238 29.700 0.114 0.000 1.004 123 E HN 0.165 nan 8.360 nan 0.000 0.431 124 V N 4.339 124.284 119.914 0.052 0.000 2.555 124 V HA 0.188 4.248 4.120 -0.100 0.000 0.302 124 V C -0.450 175.666 176.094 0.036 0.000 1.038 124 V CA -0.881 61.442 62.300 0.039 0.000 0.887 124 V CB 1.834 33.678 31.823 0.035 0.000 0.991 124 V HN 0.611 nan 8.190 nan 0.000 0.434 125 N N 5.842 124.558 118.700 0.026 0.000 2.466 125 N HA 0.186 4.866 4.740 -0.100 0.000 0.263 125 N C 0.912 176.436 175.510 0.024 0.000 1.178 125 N CA 0.083 53.142 53.050 0.016 0.000 0.983 125 N CB 0.733 39.226 38.487 0.010 0.000 1.331 125 N HN 0.804 nan 8.380 nan 0.000 0.500 126 L N 1.871 123.113 121.223 0.032 0.000 2.275 126 L HA 0.087 4.367 4.340 -0.100 0.000 0.215 126 L C 1.486 178.377 176.870 0.034 0.000 1.119 126 L CA 0.658 55.526 54.840 0.048 0.000 0.790 126 L CB -0.460 41.643 42.059 0.073 0.000 0.919 126 L HN 0.674 nan 8.230 nan 0.000 0.443 127 G N -0.879 107.933 108.800 0.020 0.000 2.260 127 G HA2 -0.062 3.838 3.960 -0.100 0.000 0.250 127 G HA3 -0.062 3.838 3.960 -0.100 0.000 0.250 127 G C -1.559 173.352 174.900 0.017 0.000 1.340 127 G CA -0.644 44.468 45.100 0.021 0.000 1.056 127 G HN 0.018 nan 8.290 nan 0.000 0.471 128 Q N -0.490 119.331 119.800 0.036 0.000 2.345 128 Q HA 0.679 4.959 4.340 -0.100 0.000 0.268 128 Q C -0.199 175.852 176.000 0.084 0.000 1.054 128 Q CA -1.012 54.818 55.803 0.044 0.000 0.835 128 Q CB 2.146 30.914 28.738 0.050 0.000 1.339 128 Q HN 0.823 nan 8.270 nan 0.000 0.447 129 I N 3.841 124.460 120.570 0.082 0.000 2.587 129 I HA -0.036 4.074 4.170 -0.100 0.000 0.284 129 I C 0.340 176.595 176.117 0.229 0.000 1.134 129 I CA 0.352 61.735 61.300 0.139 0.000 1.410 129 I CB 0.478 38.551 38.000 0.122 0.000 1.392 129 I HN 0.854 nan 8.210 nan 0.000 0.545 130 H N 6.124 125.286 119.070 0.152 0.000 2.545 130 H HA 0.266 4.762 4.556 -0.100 0.000 0.283 130 H C -0.305 175.133 175.328 0.184 0.000 0.997 130 H CA 0.316 56.466 56.048 0.170 0.000 1.269 130 H CB 0.843 30.649 29.762 0.074 0.000 1.451 130 H HN 0.718 nan 8.280 nan 0.000 0.508 131 E N 0.305 120.584 120.200 0.133 0.000 2.412 131 E HA 0.404 4.694 4.350 -0.100 0.000 0.279 131 E C -2.287 174.223 176.600 -0.151 0.000 0.984 131 E CA -0.793 55.452 56.400 -0.259 0.000 0.788 131 E CB 1.761 31.382 29.700 -0.132 0.000 1.277 131 E HN 0.128 nan 8.360 nan 0.000 0.455 132 L N 4.953 125.945 121.223 -0.385 0.000 2.518 132 L HA 0.572 4.852 4.340 -0.100 0.000 0.262 132 L C -1.803 174.954 176.870 -0.188 0.000 0.982 132 L CA -0.434 54.257 54.840 -0.248 0.000 0.873 132 L CB 0.412 42.308 42.059 -0.271 0.000 1.198 132 L HN 0.525 nan 8.230 nan 0.000 0.427 133 F N 1.102 120.904 119.950 -0.247 0.000 2.631 133 F HA 0.845 5.312 4.527 -0.098 0.000 0.350 133 F C -0.447 175.287 175.800 -0.110 0.000 1.080 133 F CA -0.984 56.907 58.000 -0.182 0.000 1.026 133 F CB 0.999 39.902 39.000 -0.161 0.000 1.347 133 F HN 0.344 nan 8.300 nan 0.000 0.501 134 E N -0.151 120.087 120.200 0.062 0.000 2.171 134 E HA 0.243 4.533 4.350 -0.100 0.000 0.271 134 E C -0.135 176.539 176.600 0.122 0.000 0.916 134 E CA -0.195 56.198 56.400 -0.013 0.000 0.774 134 E CB 1.963 31.680 29.700 0.028 0.000 1.128 134 E HN 0.828 nan 8.360 nan 0.000 0.403 135 T N -0.516 114.061 114.554 0.038 0.000 3.051 135 T HA 0.250 4.540 4.350 -0.100 0.000 0.255 135 T C 1.252 175.999 174.700 0.079 0.000 1.085 135 T CA 0.756 62.929 62.100 0.121 0.000 1.109 135 T CB 0.267 69.182 68.868 0.078 0.000 0.921 135 T HN 0.721 nan 8.240 nan 0.000 0.488 136 G N 0.681 109.511 108.800 0.050 0.000 2.697 136 G HA2 -0.063 3.837 3.960 -0.100 0.000 0.200 136 G HA3 -0.063 3.837 3.960 -0.100 0.000 0.200 136 G C 1.235 176.157 174.900 0.037 0.000 1.106 136 G CA 0.197 45.324 45.100 0.044 0.000 0.748 136 G HN 0.977 nan 8.290 nan 0.000 0.503 137 A N 0.128 122.969 122.820 0.035 0.000 2.014 137 A HA 0.656 4.916 4.320 -0.100 0.000 0.210 137 A C 0.821 178.427 177.584 0.036 0.000 1.188 137 A CA 1.848 53.906 52.037 0.035 0.000 0.731 137 A CB 0.057 19.079 19.000 0.036 0.000 0.858 137 A HN 0.665 nan 8.150 nan 0.000 0.464 138 N N -1.005 117.706 118.700 0.018 0.000 3.039 138 N HA 0.417 5.097 4.740 -0.100 0.000 0.257 138 N C -2.085 173.395 175.510 -0.051 0.000 1.497 138 N CA -0.775 52.284 53.050 0.014 0.000 0.861 138 N CB 1.031 39.532 38.487 0.024 0.000 1.479 138 N HN 0.006 nan 8.380 nan 0.000 0.547 139 D N 0.347 120.722 120.400 -0.041 0.000 2.185 139 D HA 0.556 5.136 4.640 -0.100 0.000 0.247 139 D C -0.579 175.583 176.300 -0.231 0.000 1.027 139 D CA -0.220 53.684 54.000 -0.161 0.000 0.861 139 D CB 2.336 43.106 40.800 -0.051 0.000 1.202 139 D HN 0.063 nan 8.370 nan 0.000 0.453 143 V N 4.622 124.570 119.914 0.056 0.000 2.495 143 V HA 0.646 4.706 4.120 -0.100 0.000 0.298 143 V C -0.001 176.115 176.094 0.037 0.000 1.031 143 V CA -0.679 61.655 62.300 0.056 0.000 0.871 143 V CB 2.091 33.926 31.823 0.020 0.000 0.988 143 V HN 0.842 nan 8.190 nan 0.000 0.432 144 R N 2.127 122.656 120.500 0.050 0.000 2.711 144 R HA 0.797 5.077 4.340 -0.100 0.000 0.284 144 R C -0.022 176.292 176.300 0.023 0.000 0.968 144 R CA -0.577 55.527 56.100 0.007 0.000 0.924 144 R CB 2.200 32.479 30.300 -0.034 0.000 1.162 144 R HN 0.848 nan 8.270 nan 0.000 0.465 145 A N 1.090 123.916 122.820 0.010 0.000 2.429 145 A HA 0.352 4.612 4.320 -0.100 0.000 0.242 145 A C 0.298 177.893 177.584 0.018 0.000 1.088 145 A CA 0.155 52.201 52.037 0.015 0.000 0.784 145 A CB 0.306 19.311 19.000 0.009 0.000 1.038 145 A HN 0.804 nan 8.150 nan 0.000 0.501 146 T N -2.690 111.874 114.554 0.017 0.000 2.812 146 T HA 0.618 4.908 4.350 -0.100 0.000 0.294 146 T C -2.564 172.143 174.700 0.012 0.000 1.159 146 T CA -1.102 61.009 62.100 0.017 0.000 1.008 146 T CB 1.162 70.041 68.868 0.018 0.000 1.289 146 T HN 0.202 nan 8.240 nan 0.000 0.514 147 P HA 0.037 nan 4.420 nan 0.000 0.222 147 P C 0.747 178.052 177.300 0.008 0.000 1.147 147 P CA 0.826 63.931 63.100 0.009 0.000 0.790 147 P CB 0.051 31.756 31.700 0.008 0.000 0.780 148 D N -1.114 119.291 120.400 0.008 0.000 2.213 148 D HA -0.028 4.552 4.640 -0.100 0.000 0.205 148 D C 1.047 177.352 176.300 0.009 0.000 0.961 148 D CA 0.553 54.557 54.000 0.007 0.000 0.853 148 D CB -0.522 40.281 40.800 0.005 0.000 0.967 148 D HN 0.106 nan 8.370 nan 0.000 0.496 149 S N 0.538 116.245 115.700 0.011 0.000 2.537 149 S HA -0.116 4.294 4.470 -0.100 0.000 0.280 149 S C 1.255 175.864 174.600 0.015 0.000 1.335 149 S CA -0.436 57.772 58.200 0.014 0.000 1.025 149 S CB 0.582 63.793 63.200 0.017 0.000 0.836 149 S HN 0.046 nan 8.310 nan 0.000 0.523 150 I N 1.896 122.477 120.570 0.018 0.000 2.439 150 I HA 0.088 4.198 4.170 -0.100 0.000 0.251 150 I C 0.548 176.674 176.117 0.015 0.000 1.139 150 I CA 1.683 62.993 61.300 0.017 0.000 1.438 150 I CB -0.298 37.715 38.000 0.021 0.000 1.085 150 I HN 0.903 nan 8.210 nan 0.000 0.427 151 D N -2.559 117.852 120.400 0.018 0.000 3.158 151 D HA 0.252 4.832 4.640 -0.100 0.000 0.314 151 D C 0.214 176.523 176.300 0.014 0.000 1.308 151 D CA 0.227 54.237 54.000 0.015 0.000 1.001 151 D CB 0.167 40.977 40.800 0.017 0.000 1.389 151 D HN -0.112 nan 8.370 nan 0.000 0.595 152 S N -2.005 113.702 115.700 0.012 0.000 2.629 152 S HA 0.223 4.633 4.470 -0.100 0.000 0.236 152 S C -0.032 174.571 174.600 0.006 0.000 1.010 152 S CA -0.593 57.611 58.200 0.007 0.000 0.981 152 S CB -0.213 62.989 63.200 0.003 0.000 0.919 152 S HN 0.357 nan 8.310 nan 0.000 0.514 153 E N 2.317 122.525 120.200 0.015 0.000 2.374 153 E HA 0.293 4.583 4.350 -0.100 0.000 0.260 153 E C -0.350 176.259 176.600 0.015 0.000 1.101 153 E CA -0.143 56.267 56.400 0.018 0.000 0.907 153 E CB 0.729 30.448 29.700 0.033 0.000 1.014 153 E HN 0.601 nan 8.360 nan 0.000 0.427 154 E N 1.660 121.866 120.200 0.009 0.000 2.151 154 E HA 0.297 4.587 4.350 -0.100 0.000 0.275 154 E C -0.576 176.041 176.600 0.028 0.000 0.936 154 E CA -0.424 55.976 56.400 -0.001 0.000 0.777 154 E CB 0.841 30.520 29.700 -0.035 0.000 1.108 154 E HN 0.278 nan 8.360 nan 0.000 0.401 158 P HA -0.082 nan 4.420 nan 0.000 0.267 158 P C -0.446 176.837 177.300 -0.028 0.000 1.205 158 P CA 0.032 63.047 63.100 -0.142 0.000 0.765 158 P CB 0.857 32.509 31.700 -0.079 0.000 0.828 159 W N 5.753 126.964 121.300 -0.148 0.000 1.438 159 W HA 0.129 4.731 4.660 -0.097 0.000 0.455 159 W C -0.956 175.550 176.519 -0.022 0.000 0.656 159 W CA -0.101 57.180 57.345 -0.106 0.000 2.049 159 W CB -0.448 28.930 29.460 -0.137 0.000 1.683 159 W HN 0.551 nan 8.180 nan 0.000 0.228 160 H N 1.741 120.669 119.070 -0.236 0.000 2.572 160 H HA 0.135 4.631 4.556 -0.100 0.000 0.359 160 H C 1.446 176.629 175.328 -0.242 0.000 1.134 160 H CA -0.337 55.602 56.048 -0.181 0.000 1.187 160 H CB 1.680 31.404 29.762 -0.063 0.000 1.597 160 H HN 0.253 nan 8.280 nan 0.000 0.524 161 K N 2.380 122.537 120.400 -0.405 0.000 2.360 161 K HA -0.144 4.116 4.320 -0.100 0.000 0.201 161 K C 0.116 176.776 176.600 0.100 0.000 1.046 161 K CA 1.834 58.011 56.287 -0.183 0.000 0.940 161 K CB 0.220 32.621 32.500 -0.164 0.000 0.748 161 K HN 0.524 nan 8.250 nan 0.000 0.465 162 D N 0.570 121.170 120.400 0.333 0.000 2.323 162 D HA -0.018 4.562 4.640 -0.100 0.000 0.209 162 D C 1.683 177.943 176.300 -0.066 0.000 0.973 162 D CA 0.582 54.739 54.000 0.261 0.000 0.874 162 D CB 0.542 41.553 40.800 0.352 0.000 0.930 162 D HN 0.139 nan 8.370 nan 0.000 0.521 163 V N 0.179 120.082 119.914 -0.018 0.000 2.599 163 V HA 0.025 4.085 4.120 -0.100 0.000 0.237 163 V C 0.988 176.991 176.094 -0.152 0.000 1.081 163 V CA 0.255 62.517 62.300 -0.062 0.000 1.107 163 V CB 0.783 32.609 31.823 0.004 0.000 0.808 163 V HN -0.005 nan 8.190 nan 0.000 0.486 164 V N 1.773 121.550 119.914 -0.229 0.000 2.339 164 V HA 0.260 4.320 4.120 -0.100 0.000 0.261 164 V C 0.754 176.682 176.094 -0.276 0.000 1.058 164 V CA 0.204 62.323 62.300 -0.302 0.000 0.897 164 V CB 0.862 32.357 31.823 -0.548 0.000 1.052 164 V HN 0.593 nan 8.190 nan 0.000 0.480 165 Q N 4.607 124.302 119.800 -0.175 0.000 2.339 165 Q HA 0.259 4.539 4.340 -0.100 0.000 0.205 165 Q C 0.720 176.709 176.000 -0.019 0.000 0.925 165 Q CA 0.220 55.975 55.803 -0.079 0.000 0.898 165 Q CB 0.526 29.153 28.738 -0.186 0.000 1.013 165 Q HN 0.680 nan 8.270 nan 0.000 0.504 166 R N 0.336 120.834 120.500 -0.005 0.000 2.515 166 R HA 0.354 4.634 4.340 -0.100 0.000 0.278 166 R C -2.116 174.213 176.300 0.048 0.000 1.107 166 R CA -0.333 55.800 56.100 0.054 0.000 0.945 166 R CB 1.744 32.100 30.300 0.093 0.000 1.219 166 R HN -0.144 nan 8.270 nan 0.000 0.434 167 V N 4.296 124.172 119.914 -0.063 0.000 2.370 167 V HA 0.380 4.440 4.120 -0.100 0.000 0.283 167 V C -0.764 175.239 176.094 -0.152 0.000 1.023 167 V CA -0.541 61.619 62.300 -0.234 0.000 0.857 167 V CB 1.565 32.985 31.823 -0.672 0.000 0.985 167 V HN 0.731 nan 8.190 nan 0.000 0.443 168 D N 4.588 124.942 120.400 -0.076 0.000 2.434 168 D HA 0.258 4.838 4.640 -0.100 0.000 0.275 168 D C 0.718 176.996 176.300 -0.036 0.000 1.172 168 D CA -0.463 53.541 54.000 0.008 0.000 0.916 168 D CB 1.469 42.366 40.800 0.162 0.000 1.041 168 D HN 0.252 nan 8.370 nan 0.000 0.501 169 L N 2.390 123.586 121.223 -0.046 0.000 2.127 169 L HA -0.114 4.166 4.340 -0.100 0.000 0.211 169 L C 2.216 179.083 176.870 -0.005 0.000 1.089 169 L CA 1.466 56.288 54.840 -0.029 0.000 0.757 169 L CB -0.435 41.639 42.059 0.025 0.000 0.899 169 L HN 0.538 nan 8.230 nan 0.000 0.434 170 E N -0.426 119.783 120.200 0.016 0.000 2.077 170 E HA -0.226 4.064 4.350 -0.100 0.000 0.193 170 E C 1.908 178.515 176.600 0.011 0.000 0.989 170 E CA 1.322 57.733 56.400 0.018 0.000 0.800 170 E CB 0.013 29.730 29.700 0.028 0.000 0.746 170 E HN 0.462 nan 8.360 nan 0.000 0.452 171 A N -0.105 122.725 122.820 0.015 0.000 2.238 171 A HA 0.288 4.548 4.320 -0.100 0.000 0.210 171 A C 1.547 179.117 177.584 -0.024 0.000 1.179 171 A CA 0.819 52.864 52.037 0.013 0.000 0.827 171 A CB -0.110 18.923 19.000 0.056 0.000 0.856 171 A HN 0.451 nan 8.150 nan 0.000 0.488 172 G N -0.228 108.545 108.800 -0.044 0.000 2.246 172 G HA2 -0.260 3.640 3.960 -0.100 0.000 0.273 172 G HA3 -0.260 3.640 3.960 -0.100 0.000 0.273 172 G C 0.089 174.919 174.900 -0.115 0.000 1.055 172 G CA 0.610 45.668 45.100 -0.070 0.000 0.851 172 G HN 0.702 nan 8.290 nan 0.000 0.500 173 R N -1.325 119.072 120.500 -0.172 0.000 2.837 173 R HA 0.797 5.077 4.340 -0.100 0.000 0.271 173 R C -0.397 175.647 176.300 -0.426 0.000 0.993 173 R CA -1.024 54.879 56.100 -0.328 0.000 0.931 173 R CB 1.772 31.782 30.300 -0.483 0.000 1.206 173 R HN 0.173 nan 8.270 nan 0.000 0.474 174 I N 2.168 122.450 120.570 -0.479 0.000 2.447 174 I HA 0.302 4.412 4.170 -0.100 0.000 0.287 174 I C -1.168 174.670 176.117 -0.464 0.000 1.023 174 I CA -0.805 60.279 61.300 -0.360 0.000 1.083 174 I CB 1.447 39.358 38.000 -0.148 0.000 1.245 174 I HN 0.442 nan 8.210 nan 0.000 0.434 175 Y N 5.887 126.134 120.300 -0.087 0.000 2.341 175 Y HA 0.499 4.989 4.550 -0.099 0.000 0.340 175 Y C 0.259 176.092 175.900 -0.112 0.000 0.997 175 Y CA -0.885 57.162 58.100 -0.089 0.000 1.149 175 Y CB 1.361 39.755 38.460 -0.111 0.000 1.171 175 Y HN 0.304 nan 8.280 nan 0.000 0.494 176 V N 0.342 120.272 119.914 0.026 0.000 2.656 176 V HA 0.514 4.574 4.120 -0.100 0.000 0.307 176 V C -0.579 175.536 176.094 0.036 0.000 1.051 176 V CA -1.182 61.112 62.300 -0.010 0.000 0.893 176 V CB 2.070 33.883 31.823 -0.016 0.000 0.999 176 V HN 0.719 nan 8.190 nan 0.000 0.426 177 N N 5.100 123.781 118.700 -0.031 0.000 2.895 177 N HA 0.202 4.882 4.740 -0.100 0.000 0.277 177 N C -0.999 174.600 175.510 0.149 0.000 1.185 177 N CA -0.237 52.791 53.050 -0.038 0.000 1.106 177 N CB -0.056 38.285 38.487 -0.243 0.000 1.422 177 N HN 0.886 nan 8.380 nan 0.000 0.521 178 W N 2.363 123.615 121.300 -0.080 0.000 3.097 178 W HA 0.512 5.110 4.660 -0.102 0.000 0.335 178 W C -0.225 176.271 176.519 -0.037 0.000 1.114 178 W CA -0.886 56.426 57.345 -0.056 0.000 1.231 178 W CB 1.725 31.159 29.460 -0.043 0.000 1.388 178 W HN 0.289 nan 8.180 nan 0.000 0.485 179 G N 1.388 110.022 108.800 -0.277 0.000 2.557 179 G HA2 0.413 4.313 3.960 -0.100 0.000 0.302 179 G HA3 0.413 4.313 3.960 -0.100 0.000 0.302 179 G C 0.213 175.057 174.900 -0.093 0.000 1.311 179 G CA -0.390 44.614 45.100 -0.161 0.000 1.030 179 G HN 0.313 nan 8.290 nan 0.000 0.509 180 V N -0.052 119.831 119.914 -0.052 0.000 2.255 180 V HA -0.022 4.038 4.120 -0.100 0.000 0.243 180 V C 1.265 177.343 176.094 -0.026 0.000 1.038 180 V CA 1.418 63.714 62.300 -0.008 0.000 1.008 180 V CB -0.546 31.273 31.823 -0.007 0.000 0.645 180 V HN 0.502 nan 8.190 nan 0.000 0.449 181 D N 0.000 120.361 120.400 -0.065 0.000 6.856 181 D HA 0.000 4.580 4.640 -0.100 0.000 0.175 181 D CA 0.000 53.962 54.000 -0.064 0.000 0.868 181 D CB 0.000 40.763 40.800 -0.062 0.000 0.688 181 D HN 0.000 nan 8.370 nan 0.000 0.683