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 1wsi_1_D DATA FIRST_RESID 2 DATA SEQUENCE LKQVEIFTDG SCLGNPGPGG YGAILRYRGR EKTFSAGYTR TTNNRMALMA DATA SEQUENCE AIVALEALKE HCEVILSTDS QYVRQGITQW IHNWKARGWK TADKKPVKNV DATA SEQUENCE DLWQRLDAAL GQHQIKWEWV KGXXGHPENE RCNELARAAA MNPTLEDTGY DATA SEQUENCE QVEV 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.876 176.870 0.010 0.000 1.165 2 L CA 0.000 54.854 54.840 0.024 0.000 0.813 2 L CB 0.000 42.078 42.059 0.031 0.000 0.961 3 K N 1.837 122.226 120.400 -0.019 0.000 2.436 3 K HA 0.214 4.534 4.320 0.001 0.000 0.275 3 K C -0.695 175.873 176.600 -0.053 0.000 0.999 3 K CA -0.164 56.084 56.287 -0.064 0.000 0.980 3 K CB 0.423 32.777 32.500 -0.243 0.000 0.919 3 K HN 0.530 nan 8.250 nan 0.000 0.484 4 Q N 1.790 121.602 119.800 0.021 0.000 2.290 4 Q HA 0.421 4.761 4.340 0.001 0.000 0.259 4 Q C -0.705 175.326 176.000 0.053 0.000 0.941 4 Q CA -0.681 55.135 55.803 0.023 0.000 0.912 4 Q CB 1.889 30.658 28.738 0.052 0.000 1.244 4 Q HN 0.217 nan 8.270 nan 0.000 0.441 5 V N 1.681 121.575 119.914 -0.034 0.000 3.078 5 V HA 0.410 4.530 4.120 0.001 0.000 0.311 5 V C -0.844 175.193 176.094 -0.095 0.000 1.138 5 V CA -0.904 61.379 62.300 -0.027 0.000 1.007 5 V CB 2.612 34.363 31.823 -0.120 0.000 1.045 5 V HN 0.745 nan 8.190 nan 0.000 0.432 6 E N 2.257 122.405 120.200 -0.087 0.000 2.234 6 E HA 0.670 5.020 4.350 0.001 0.000 0.266 6 E C -1.505 174.898 176.600 -0.328 0.000 0.877 6 E CA -0.517 55.737 56.400 -0.243 0.000 0.758 6 E CB 2.851 32.456 29.700 -0.157 0.000 1.170 6 E HN 0.463 nan 8.360 nan 0.000 0.415 7 I N 3.018 123.264 120.570 -0.539 0.000 2.498 7 I HA 0.403 4.573 4.170 0.001 0.000 0.290 7 I C -1.111 174.630 176.117 -0.627 0.000 1.032 7 I CA -0.743 60.314 61.300 -0.405 0.000 1.073 7 I CB 1.101 38.941 38.000 -0.267 0.000 1.251 7 I HN 0.390 nan 8.210 nan 0.000 0.426 8 F N 3.148 123.121 119.950 0.038 0.000 2.508 8 F HA 0.687 5.214 4.527 0.001 0.000 0.325 8 F C 0.397 176.253 175.800 0.094 0.000 1.090 8 F CA -0.569 57.470 58.000 0.065 0.000 0.945 8 F CB 2.328 41.372 39.000 0.073 0.000 1.156 8 F HN 0.361 nan 8.300 nan 0.000 0.463 9 T N -1.133 113.579 114.554 0.263 0.000 2.883 9 T HA 0.720 5.071 4.350 0.001 0.000 0.301 9 T C -1.878 172.955 174.700 0.223 0.000 1.158 9 T CA -0.680 61.552 62.100 0.219 0.000 1.007 9 T CB 2.569 71.532 68.868 0.158 0.000 1.186 9 T HN 0.506 nan 8.240 nan 0.000 0.499 10 D N -0.919 119.607 120.400 0.210 0.000 2.769 10 D HA 0.581 5.221 4.640 0.001 0.000 0.219 10 D C -0.661 175.750 176.300 0.184 0.000 1.245 10 D CA -0.060 54.053 54.000 0.188 0.000 0.801 10 D CB 1.985 42.887 40.800 0.170 0.000 1.598 10 D HN 1.040 nan 8.370 nan 0.000 0.485 11 G N 0.425 109.316 108.800 0.151 0.000 2.452 11 G HA2 0.578 4.538 3.960 0.001 0.000 0.324 11 G HA3 0.578 4.538 3.960 0.001 0.000 0.324 11 G C -1.134 173.823 174.900 0.095 0.000 1.214 11 G CA -0.502 44.676 45.100 0.131 0.000 0.947 11 G HN 0.295 nan 8.290 nan 0.000 0.478 12 S N -0.616 115.132 115.700 0.080 0.000 2.549 12 S HA 0.690 5.160 4.470 0.001 0.000 0.280 12 S C -1.296 173.322 174.600 0.030 0.000 1.109 12 S CA -0.610 57.621 58.200 0.052 0.000 0.905 12 S CB 1.612 64.844 63.200 0.053 0.000 1.081 12 S HN 1.181 nan 8.310 nan 0.000 0.477 13 C N 4.933 124.239 119.300 0.011 0.000 2.891 13 C HA 0.500 4.960 4.460 0.001 0.000 0.342 13 C C 0.702 175.688 174.990 -0.006 0.000 1.126 13 C CA -0.606 58.407 59.018 -0.008 0.000 1.322 13 C CB 0.392 28.106 27.740 -0.044 0.000 1.763 13 C HN 1.023 nan 8.230 nan 0.000 0.491 14 L N 3.887 125.107 121.223 -0.006 0.000 2.554 14 L HA 0.359 4.699 4.340 0.001 0.000 0.226 14 L C 1.304 178.170 176.870 -0.007 0.000 1.137 14 L CA 1.041 55.880 54.840 -0.003 0.000 0.863 14 L CB -0.404 41.655 42.059 0.001 0.000 0.985 14 L HN 0.882 nan 8.230 nan 0.000 0.451 15 G N -1.096 107.693 108.800 -0.018 0.000 2.682 15 G HA2 0.298 4.258 3.960 0.001 0.000 0.303 15 G HA3 0.298 4.258 3.960 0.001 0.000 0.303 15 G C -1.623 173.255 174.900 -0.036 0.000 1.341 15 G CA -0.414 44.675 45.100 -0.019 0.000 0.784 15 G HN -0.087 nan 8.290 nan 0.000 0.497 16 N N 1.068 119.751 118.700 -0.028 0.000 2.716 16 N HA 0.402 5.142 4.740 0.001 0.000 0.245 16 N C -2.323 173.184 175.510 -0.006 0.000 1.495 16 N CA -0.913 52.115 53.050 -0.037 0.000 0.759 16 N CB 1.267 39.742 38.487 -0.020 0.000 1.261 16 N HN 0.512 nan 8.380 nan 0.000 0.515 17 P HA 0.790 nan 4.420 nan 0.000 0.281 17 P C -0.087 177.182 177.300 -0.052 0.000 1.281 17 P CA -0.357 62.686 63.100 -0.095 0.000 0.811 17 P CB 1.739 33.357 31.700 -0.138 0.000 1.154 18 G N -0.890 107.864 108.800 -0.077 0.000 2.430 18 G HA2 0.420 4.380 3.960 0.001 0.000 0.300 18 G HA3 0.420 4.380 3.960 0.001 0.000 0.300 18 G C -3.416 171.467 174.900 -0.029 0.000 1.330 18 G CA -0.902 44.179 45.100 -0.032 0.000 0.813 18 G HN 0.264 nan 8.290 nan 0.000 0.487 19 P HA 0.436 nan 4.420 nan 0.000 0.265 19 P C 0.365 177.674 177.300 0.016 0.000 1.193 19 P CA 0.751 63.861 63.100 0.016 0.000 0.765 19 P CB 1.280 32.987 31.700 0.012 0.000 0.823 20 G N 0.784 109.613 108.800 0.049 0.000 2.687 20 G HA2 0.732 4.693 3.960 0.001 0.000 0.291 20 G HA3 0.732 4.693 3.960 0.001 0.000 0.291 20 G C -1.290 173.682 174.900 0.120 0.000 1.420 20 G CA -0.576 44.556 45.100 0.054 0.000 0.796 20 G HN 0.670 nan 8.290 nan 0.000 0.485 21 G N -1.702 107.165 108.800 0.112 0.000 2.623 21 G HA2 0.722 4.683 3.960 0.001 0.000 0.290 21 G HA3 0.722 4.683 3.960 0.001 0.000 0.290 21 G C -1.621 173.369 174.900 0.150 0.000 1.437 21 G CA -0.358 44.815 45.100 0.122 0.000 0.798 21 G HN 1.489 nan 8.290 nan 0.000 0.488 22 Y N -1.250 119.135 120.300 0.142 0.000 2.562 22 Y HA 0.881 5.431 4.550 0.000 0.000 0.343 22 Y C 0.109 176.083 175.900 0.123 0.000 1.025 22 Y CA -1.618 56.551 58.100 0.115 0.000 1.082 22 Y CB 2.046 40.570 38.460 0.107 0.000 1.264 22 Y HN 0.934 nan 8.280 nan 0.000 0.478 23 G N 0.340 109.359 108.800 0.365 0.000 2.701 23 G HA2 0.766 4.726 3.960 0.001 0.000 0.300 23 G HA3 0.766 4.726 3.960 0.001 0.000 0.300 23 G C -2.013 173.091 174.900 0.339 0.000 1.410 23 G CA -0.566 44.702 45.100 0.281 0.000 1.014 23 G HN 1.217 nan 8.290 nan 0.000 0.509 24 A N 1.451 124.493 122.820 0.370 0.000 2.574 24 A HA 0.843 5.163 4.320 0.001 0.000 0.297 24 A C -1.304 176.511 177.584 0.385 0.000 1.062 24 A CA -0.569 51.679 52.037 0.352 0.000 0.686 24 A CB 1.330 20.514 19.000 0.306 0.000 1.285 24 A HN 0.748 nan 8.150 nan 0.000 0.403 25 I N 1.686 122.469 120.570 0.356 0.000 2.466 25 I HA 0.380 4.550 4.170 0.001 0.000 0.289 25 I C -1.248 175.071 176.117 0.337 0.000 1.026 25 I CA -0.722 60.776 61.300 0.329 0.000 1.078 25 I CB 1.948 40.122 38.000 0.290 0.000 1.249 25 I HN 0.562 nan 8.210 nan 0.000 0.429 26 L N 7.599 129.007 121.223 0.308 0.000 2.280 26 L HA 0.542 4.882 4.340 0.001 0.000 0.287 26 L C -0.476 176.510 176.870 0.193 0.000 1.023 26 L CA -0.063 54.918 54.840 0.235 0.000 0.819 26 L CB 0.951 43.206 42.059 0.328 0.000 1.212 26 L HN 0.584 nan 8.230 nan 0.000 0.420 27 R N 4.905 125.510 120.500 0.175 0.000 2.534 27 R HA 0.384 4.724 4.340 0.001 0.000 0.301 27 R C -2.133 174.288 176.300 0.202 0.000 0.961 27 R CA -0.642 55.567 56.100 0.182 0.000 0.871 27 R CB 1.394 31.826 30.300 0.220 0.000 1.170 27 R HN 0.796 nan 8.270 nan 0.000 0.446 28 Y N 5.598 125.918 120.300 0.034 0.000 2.354 28 Y HA 0.191 4.741 4.550 0.000 0.000 0.330 28 Y C 0.032 175.943 175.900 0.017 0.000 1.011 28 Y CA -0.957 57.151 58.100 0.015 0.000 1.099 28 Y CB 0.908 39.373 38.460 0.008 0.000 1.179 28 Y HN 0.826 nan 8.280 nan 0.000 0.442 29 R N 3.971 124.277 120.500 -0.324 0.000 3.387 29 R HA -0.261 4.079 4.340 0.001 0.000 0.254 29 R C 0.429 176.607 176.300 -0.203 0.000 1.006 29 R CA 1.747 57.624 56.100 -0.371 0.000 0.677 29 R CB -2.468 27.411 30.300 -0.702 0.000 1.063 29 R HN 1.783 nan 8.270 nan 0.000 0.453 30 G N -0.473 108.277 108.800 -0.083 0.000 2.299 30 G HA2 -0.428 3.532 3.960 0.001 0.000 0.237 30 G HA3 -0.428 3.532 3.960 0.001 0.000 0.237 30 G C 0.237 175.124 174.900 -0.023 0.000 1.027 30 G CA 0.499 45.575 45.100 -0.041 0.000 0.619 30 G HN 0.744 nan 8.290 nan 0.000 0.513 31 R N 1.747 122.224 120.500 -0.039 0.000 2.401 31 R HA 0.469 4.809 4.340 0.001 0.000 0.299 31 R C -0.299 176.031 176.300 0.049 0.000 1.064 31 R CA 0.186 56.287 56.100 0.001 0.000 1.000 31 R CB 0.199 30.503 30.300 0.008 0.000 0.973 31 R HN 0.468 nan 8.270 nan 0.000 0.438 32 E N 3.360 123.580 120.200 0.034 0.000 2.195 32 E HA 0.274 4.624 4.350 0.001 0.000 0.271 32 E C -1.053 175.550 176.600 0.005 0.000 0.923 32 E CA -0.768 55.658 56.400 0.044 0.000 0.790 32 E CB 1.861 31.580 29.700 0.031 0.000 1.155 32 E HN 0.379 nan 8.360 nan 0.000 0.402 33 K N 1.521 121.920 120.400 -0.000 0.000 2.426 33 K HA 0.381 4.702 4.320 0.001 0.000 0.254 33 K C -1.148 175.294 176.600 -0.263 0.000 0.936 33 K CA -0.514 55.684 56.287 -0.150 0.000 0.801 33 K CB 2.197 34.635 32.500 -0.104 0.000 1.139 33 K HN 0.348 nan 8.250 nan 0.000 0.424 34 T N 2.669 116.977 114.554 -0.410 0.000 2.859 34 T HA 0.585 4.936 4.350 0.001 0.000 0.281 34 T C -0.978 173.373 174.700 -0.582 0.000 1.005 34 T CA -0.383 61.531 62.100 -0.311 0.000 1.025 34 T CB 0.383 69.172 68.868 -0.132 0.000 0.977 34 T HN 0.234 nan 8.240 nan 0.000 0.458 35 F N 1.585 121.604 119.950 0.114 0.000 2.561 35 F HA 0.648 5.175 4.527 0.000 0.000 0.313 35 F C 0.279 176.173 175.800 0.156 0.000 1.126 35 F CA -0.728 57.373 58.000 0.170 0.000 0.918 35 F CB 2.180 41.332 39.000 0.253 0.000 1.199 35 F HN 0.613 nan 8.300 nan 0.000 0.444 36 S N 1.697 117.488 115.700 0.151 0.000 2.558 36 S HA 0.954 5.424 4.470 0.001 0.000 0.277 36 S C -1.501 172.811 174.600 -0.480 0.000 1.143 36 S CA -0.599 57.433 58.200 -0.280 0.000 0.865 36 S CB 1.696 64.818 63.200 -0.130 0.000 1.102 36 S HN 1.484 nan 8.310 nan 0.000 0.454 37 A N 0.797 123.104 122.820 -0.854 0.000 2.594 37 A HA 0.905 5.225 4.320 0.001 0.000 0.296 37 A C -0.198 177.154 177.584 -0.386 0.000 1.061 37 A CA -0.340 51.385 52.037 -0.519 0.000 0.689 37 A CB 1.057 19.846 19.000 -0.352 0.000 1.280 37 A HN 1.913 nan 8.150 nan 0.000 0.406 38 G N 0.058 108.660 108.800 -0.330 0.000 2.416 38 G HA2 0.627 4.587 3.960 0.001 0.000 0.329 38 G HA3 0.627 4.587 3.960 0.001 0.000 0.329 38 G C -1.429 173.267 174.900 -0.339 0.000 1.173 38 G CA -0.358 44.633 45.100 -0.180 0.000 0.929 38 G HN 0.501 nan 8.290 nan 0.000 0.475 39 Y N 0.051 120.339 120.300 -0.020 0.000 2.468 39 Y HA 0.359 4.910 4.550 0.000 0.000 0.342 39 Y C 1.795 177.688 175.900 -0.011 0.000 1.021 39 Y CA -0.451 57.648 58.100 -0.002 0.000 1.079 39 Y CB 2.429 40.897 38.460 0.013 0.000 1.226 39 Y HN 0.657 nan 8.280 nan 0.000 0.460 40 T N -1.367 113.260 114.554 0.122 0.000 2.904 40 T HA -0.009 4.342 4.350 0.001 0.000 0.267 40 T C 0.654 175.395 174.700 0.068 0.000 1.059 40 T CA 0.782 62.924 62.100 0.071 0.000 1.137 40 T CB 0.109 69.008 68.868 0.052 0.000 0.879 40 T HN 0.533 nan 8.240 nan 0.000 0.467 41 R N 0.192 120.744 120.500 0.087 0.000 2.569 41 R HA 0.503 4.843 4.340 0.001 0.000 0.293 41 R C -1.296 174.965 176.300 -0.065 0.000 1.186 41 R CA -0.144 55.978 56.100 0.036 0.000 0.956 41 R CB 1.748 32.107 30.300 0.099 0.000 1.196 41 R HN 0.243 nan 8.270 nan 0.000 0.444 42 T N 0.590 115.006 114.554 -0.230 0.000 2.626 42 T HA 0.531 4.882 4.350 0.001 0.000 0.299 42 T C -1.291 173.103 174.700 -0.510 0.000 1.181 42 T CA -0.132 61.680 62.100 -0.479 0.000 1.053 42 T CB 1.505 70.213 68.868 -0.267 0.000 1.566 42 T HN 0.582 nan 8.240 nan 0.000 0.486 43 T N -0.306 113.976 114.554 -0.453 0.000 2.906 43 T HA 0.435 4.786 4.350 0.001 0.000 0.295 43 T C 0.896 175.476 174.700 -0.200 0.000 1.075 43 T CA -0.735 61.178 62.100 -0.311 0.000 1.005 43 T CB 1.635 70.311 68.868 -0.318 0.000 1.136 43 T HN 0.553 nan 8.240 nan 0.000 0.498 44 N N 1.344 119.960 118.700 -0.140 0.000 2.149 44 N HA -0.157 4.583 4.740 0.001 0.000 0.188 44 N C 1.288 176.735 175.510 -0.104 0.000 1.019 44 N CA 1.761 54.762 53.050 -0.083 0.000 0.857 44 N CB -0.402 38.059 38.487 -0.043 0.000 0.997 44 N HN 0.713 nan 8.380 nan 0.000 0.426 45 N N 0.083 118.653 118.700 -0.217 0.000 2.166 45 N HA -0.074 4.667 4.740 0.001 0.000 0.186 45 N C 1.816 177.186 175.510 -0.232 0.000 1.019 45 N CA 0.764 53.592 53.050 -0.371 0.000 0.856 45 N CB 0.004 37.902 38.487 -0.982 0.000 0.993 45 N HN 0.264 nan 8.380 nan 0.000 0.426 46 R N 0.155 120.522 120.500 -0.222 0.000 2.090 46 R HA 0.073 4.414 4.340 0.001 0.000 0.228 46 R C 2.031 178.237 176.300 -0.157 0.000 1.110 46 R CA 0.871 56.861 56.100 -0.184 0.000 0.973 46 R CB -0.050 30.130 30.300 -0.200 0.000 0.869 46 R HN 0.228 nan 8.270 nan 0.000 0.440 47 M N 0.147 119.679 119.600 -0.113 0.000 2.159 47 M HA -0.061 4.419 4.480 0.001 0.000 0.263 47 M C 2.403 178.718 176.300 0.024 0.000 1.063 47 M CA 1.405 56.696 55.300 -0.015 0.000 1.110 47 M CB -0.909 31.716 32.600 0.043 0.000 1.374 47 M HN 0.163 nan 8.290 nan 0.000 0.411 48 A N 0.218 123.054 122.820 0.026 0.000 1.933 48 A HA -0.118 4.202 4.320 0.001 0.000 0.218 48 A C 2.318 179.918 177.584 0.026 0.000 1.175 48 A CA 1.249 53.332 52.037 0.076 0.000 0.628 48 A CB -0.815 18.265 19.000 0.134 0.000 0.814 48 A HN 0.459 nan 8.150 nan 0.000 0.444 49 L N -1.967 119.219 121.223 -0.061 0.000 2.027 49 L HA -0.161 4.179 4.340 0.001 0.000 0.206 49 L C 2.734 179.494 176.870 -0.183 0.000 1.074 49 L CA 1.607 56.344 54.840 -0.170 0.000 0.745 49 L CB -0.412 41.446 42.059 -0.336 0.000 0.898 49 L HN 0.432 nan 8.230 nan 0.000 0.433 50 M N 0.170 119.637 119.600 -0.222 0.000 2.149 50 M HA -0.184 4.296 4.480 0.001 0.000 0.261 50 M C 2.270 178.256 176.300 -0.523 0.000 1.064 50 M CA 2.028 57.109 55.300 -0.366 0.000 1.102 50 M CB -0.489 31.880 32.600 -0.385 0.000 1.369 50 M HN 0.216 nan 8.290 nan 0.000 0.408 51 A N -0.519 122.103 122.820 -0.330 0.000 1.908 51 A HA -0.028 4.292 4.320 0.001 0.000 0.218 51 A C 2.345 179.836 177.584 -0.155 0.000 1.181 51 A CA 2.228 54.145 52.037 -0.199 0.000 0.627 51 A CB -1.383 17.673 19.000 0.092 0.000 0.818 51 A HN 0.625 nan 8.150 nan 0.000 0.445 52 A N -0.307 122.460 122.820 -0.089 0.000 1.897 52 A HA 0.026 4.346 4.320 0.001 0.000 0.215 52 A C 2.122 179.625 177.584 -0.136 0.000 1.181 52 A CA 1.286 53.286 52.037 -0.063 0.000 0.620 52 A CB -0.559 18.485 19.000 0.074 0.000 0.821 52 A HN 0.472 nan 8.150 nan 0.000 0.443 53 I N -0.234 120.241 120.570 -0.158 0.000 2.127 53 I HA -0.255 3.915 4.170 0.001 0.000 0.241 53 I C 2.371 178.348 176.117 -0.233 0.000 1.075 53 I CA 1.468 62.669 61.300 -0.164 0.000 1.334 53 I CB -0.399 37.497 38.000 -0.173 0.000 1.040 53 I HN 0.157 nan 8.210 nan 0.000 0.405 54 V N 0.977 120.685 119.914 -0.342 0.000 2.343 54 V HA -0.308 3.812 4.120 0.001 0.000 0.247 54 V C 2.657 178.388 176.094 -0.606 0.000 1.051 54 V CA 2.033 64.080 62.300 -0.422 0.000 1.036 54 V CB -1.092 30.444 31.823 -0.478 0.000 0.654 54 V HN 0.517 nan 8.190 nan 0.000 0.451 55 A N -0.324 122.165 122.820 -0.553 0.000 1.898 55 A HA -0.109 4.211 4.320 0.001 0.000 0.216 55 A C 2.215 179.581 177.584 -0.364 0.000 1.181 55 A CA 1.633 53.329 52.037 -0.569 0.000 0.620 55 A CB -0.495 18.356 19.000 -0.249 0.000 0.819 55 A HN 0.489 nan 8.150 nan 0.000 0.442 56 L N -0.620 120.447 121.223 -0.260 0.000 2.056 56 L HA -0.176 4.164 4.340 0.001 0.000 0.207 56 L C 2.387 179.196 176.870 -0.102 0.000 1.078 56 L CA 1.490 56.221 54.840 -0.180 0.000 0.749 56 L CB -0.518 41.484 42.059 -0.095 0.000 0.901 56 L HN 0.446 nan 8.230 nan 0.000 0.433 57 E N -0.056 120.068 120.200 -0.127 0.000 2.409 57 E HA -0.122 4.229 4.350 0.001 0.000 0.198 57 E C 1.994 178.545 176.600 -0.081 0.000 1.024 57 E CA 0.653 57.008 56.400 -0.077 0.000 0.861 57 E CB -0.008 29.637 29.700 -0.091 0.000 0.788 57 E HN 0.479 nan 8.360 nan 0.000 0.521 58 A N 0.722 123.452 122.820 -0.149 0.000 2.169 58 A HA 0.056 4.376 4.320 0.001 0.000 0.212 58 A C 0.981 178.556 177.584 -0.014 0.000 1.153 58 A CA 0.049 52.046 52.037 -0.067 0.000 0.756 58 A CB -0.052 18.896 19.000 -0.087 0.000 0.813 58 A HN 0.078 nan 8.150 nan 0.000 0.471 59 L N 0.509 121.702 121.223 -0.049 0.000 2.367 59 L HA 0.167 4.507 4.340 0.001 0.000 0.275 59 L C 0.711 177.584 176.870 0.005 0.000 1.129 59 L CA -0.520 54.290 54.840 -0.050 0.000 0.839 59 L CB 0.778 42.736 42.059 -0.168 0.000 1.133 59 L HN 0.092 nan 8.230 nan 0.000 0.453 60 K N 2.980 123.367 120.400 -0.022 0.000 2.372 60 K HA 0.164 4.484 4.320 0.001 0.000 0.200 60 K C -0.108 176.449 176.600 -0.071 0.000 1.022 60 K CA 0.141 56.407 56.287 -0.035 0.000 1.125 60 K CB 0.273 32.756 32.500 -0.028 0.000 0.855 60 K HN 0.753 nan 8.250 nan 0.000 0.524 61 E N -1.107 119.055 120.200 -0.063 0.000 2.423 61 E HA 0.254 4.604 4.350 0.001 0.000 0.280 61 E C -1.297 175.284 176.600 -0.031 0.000 1.030 61 E CA -0.886 55.438 56.400 -0.127 0.000 0.812 61 E CB 0.506 30.155 29.700 -0.084 0.000 1.313 61 E HN 0.074 nan 8.360 nan 0.000 0.456 62 H N -0.454 118.648 119.070 0.053 0.000 2.929 62 H HA 0.275 4.831 4.556 0.000 0.000 0.317 62 H C -0.567 174.848 175.328 0.144 0.000 1.031 62 H CA 0.166 56.269 56.048 0.090 0.000 1.466 62 H CB 0.415 30.172 29.762 -0.008 0.000 1.482 62 H HN 0.367 nan 8.280 nan 0.000 0.561 63 C N 2.521 122.077 119.300 0.427 0.000 2.848 63 C HA 0.283 4.744 4.460 0.001 0.000 0.317 63 C C 0.179 175.197 174.990 0.045 0.000 1.260 63 C CA -0.878 58.192 59.018 0.087 0.000 1.656 63 C CB 1.784 29.435 27.740 -0.148 0.000 2.174 63 C HN 0.807 nan 8.230 nan 0.000 0.479 64 E N 1.044 121.226 120.200 -0.030 0.000 2.115 64 E HA 0.539 4.890 4.350 0.001 0.000 0.282 64 E C -1.440 175.090 176.600 -0.116 0.000 0.987 64 E CA -0.081 56.289 56.400 -0.049 0.000 0.797 64 E CB 0.800 30.479 29.700 -0.035 0.000 1.086 64 E HN 0.505 nan 8.360 nan 0.000 0.397 65 V N 6.620 126.434 119.914 -0.166 0.000 2.417 65 V HA 0.340 4.461 4.120 0.001 0.000 0.291 65 V C 0.131 176.052 176.094 -0.288 0.000 1.024 65 V CA -0.709 61.440 62.300 -0.251 0.000 0.861 65 V CB 1.520 33.142 31.823 -0.336 0.000 0.985 65 V HN 0.678 nan 8.190 nan 0.000 0.436 66 I N 5.747 126.148 120.570 -0.282 0.000 2.291 66 I HA 0.343 4.513 4.170 0.001 0.000 0.290 66 I C -0.361 175.503 176.117 -0.421 0.000 1.050 66 I CA -0.124 60.994 61.300 -0.303 0.000 1.245 66 I CB 0.971 38.836 38.000 -0.225 0.000 1.405 66 I HN 0.383 nan 8.210 nan 0.000 0.478 67 L N 5.974 126.901 121.223 -0.492 0.000 2.265 67 L HA 0.355 4.695 4.340 0.001 0.000 0.289 67 L C 0.097 176.758 176.870 -0.348 0.000 1.033 67 L CA -0.074 54.449 54.840 -0.528 0.000 0.814 67 L CB 1.487 43.027 42.059 -0.866 0.000 1.203 67 L HN 0.524 nan 8.230 nan 0.000 0.423 68 S N 3.016 118.549 115.700 -0.278 0.000 2.437 68 S HA 0.635 5.106 4.470 0.001 0.000 0.305 68 S C -0.517 174.169 174.600 0.142 0.000 1.109 68 S CA -0.266 57.905 58.200 -0.049 0.000 1.099 68 S CB 1.232 64.444 63.200 0.020 0.000 1.004 68 S HN 0.674 nan 8.310 nan 0.000 0.475 69 T N 2.186 116.888 114.554 0.247 0.000 2.982 69 T HA 0.336 4.686 4.350 0.001 0.000 0.321 69 T C -0.593 174.321 174.700 0.357 0.000 1.229 69 T CA -0.650 61.646 62.100 0.327 0.000 1.044 69 T CB 1.271 70.386 68.868 0.413 0.000 1.184 69 T HN 0.722 nan 8.240 nan 0.000 0.477 70 D N 2.001 122.569 120.400 0.280 0.000 2.363 70 D HA 0.106 4.746 4.640 0.001 0.000 0.214 70 D C 0.607 177.028 176.300 0.201 0.000 1.093 70 D CA -0.228 53.910 54.000 0.231 0.000 0.837 70 D CB 0.265 41.174 40.800 0.182 0.000 0.948 70 D HN 0.305 nan 8.370 nan 0.000 0.507 71 S N 0.801 116.640 115.700 0.232 0.000 2.465 71 S HA -0.025 4.445 4.470 0.001 0.000 0.280 71 S C 1.104 175.781 174.600 0.129 0.000 1.232 71 S CA -0.391 57.925 58.200 0.194 0.000 1.066 71 S CB 1.225 64.563 63.200 0.229 0.000 0.929 71 S HN 0.293 nan 8.310 nan 0.000 0.494 72 Q N 4.548 124.406 119.800 0.097 0.000 2.119 72 Q HA -0.169 4.171 4.340 0.001 0.000 0.201 72 Q C 1.334 177.357 176.000 0.039 0.000 0.972 72 Q CA 1.460 57.272 55.803 0.014 0.000 0.847 72 Q CB -0.262 28.498 28.738 0.037 0.000 0.903 72 Q HN 0.994 nan 8.270 nan 0.000 0.433 73 Y N 0.495 120.824 120.300 0.050 0.000 2.145 73 Y HA -0.211 4.339 4.550 0.000 0.000 0.286 73 Y C 1.959 177.986 175.900 0.212 0.000 1.145 73 Y CA 1.674 59.861 58.100 0.144 0.000 1.148 73 Y CB -0.279 38.285 38.460 0.172 0.000 0.981 73 Y HN -0.039 nan 8.280 nan 0.000 0.507 74 V N 0.946 120.947 119.914 0.144 0.000 2.358 74 V HA -0.252 3.869 4.120 0.001 0.000 0.246 74 V C 2.540 178.549 176.094 -0.142 0.000 1.047 74 V CA 2.133 64.495 62.300 0.104 0.000 1.035 74 V CB -0.765 31.166 31.823 0.181 0.000 0.658 74 V HN 0.331 nan 8.190 nan 0.000 0.452 75 R N -0.027 120.233 120.500 -0.399 0.000 2.080 75 R HA -0.220 4.120 4.340 0.001 0.000 0.236 75 R C 2.423 178.204 176.300 -0.865 0.000 1.137 75 R CA 2.085 57.466 56.100 -1.197 0.000 0.943 75 R CB -0.258 29.287 30.300 -1.258 0.000 0.846 75 R HN 0.585 nan 8.270 nan 0.000 0.431 76 Q N -0.945 118.511 119.800 -0.573 0.000 2.084 76 Q HA -0.111 4.229 4.340 0.001 0.000 0.202 76 Q C 2.100 177.676 176.000 -0.708 0.000 0.978 76 Q CA 1.471 56.909 55.803 -0.609 0.000 0.844 76 Q CB -0.212 28.257 28.738 -0.449 0.000 0.898 76 Q HN 0.575 nan 8.270 nan 0.000 0.426 77 G N 1.118 109.649 108.800 -0.449 0.000 2.418 77 G HA2 -0.209 3.751 3.960 0.001 0.000 0.217 77 G HA3 -0.209 3.751 3.960 0.001 0.000 0.217 77 G C 1.410 175.948 174.900 -0.604 0.000 1.158 77 G CA 0.490 45.291 45.100 -0.498 0.000 0.771 77 G HN 0.148 nan 8.290 nan 0.000 0.545 78 I N 1.944 122.302 120.570 -0.354 0.000 2.202 78 I HA -0.105 4.065 4.170 0.001 0.000 0.242 78 I C 3.047 178.948 176.117 -0.359 0.000 1.091 78 I CA 1.990 63.119 61.300 -0.285 0.000 1.368 78 I CB -1.454 36.342 38.000 -0.340 0.000 1.058 78 I HN 0.353 nan 8.210 nan 0.000 0.410 79 T N -2.340 111.932 114.554 -0.471 0.000 3.160 79 T HA -0.004 4.346 4.350 0.001 0.000 0.257 79 T C 1.483 175.883 174.700 -0.501 0.000 1.147 79 T CA 0.700 62.550 62.100 -0.416 0.000 1.064 79 T CB 0.177 68.772 68.868 -0.455 0.000 0.949 79 T HN 0.413 nan 8.240 nan 0.000 0.526 80 Q N -1.411 117.959 119.800 -0.717 0.000 2.586 80 Q HA 0.263 4.604 4.340 0.001 0.000 0.243 80 Q C 1.091 176.572 176.000 -0.866 0.000 0.846 80 Q CA -0.100 55.137 55.803 -0.944 0.000 0.959 80 Q CB 0.644 28.390 28.738 -1.654 0.000 1.227 80 Q HN 0.542 nan 8.270 nan 0.000 0.611 81 W N -0.631 120.199 121.300 -0.784 0.000 2.773 81 W HA 0.278 4.939 4.660 0.000 0.000 0.297 81 W C 1.466 177.110 176.519 -1.459 0.000 1.050 81 W CA -0.560 56.047 57.345 -1.230 0.000 1.467 81 W CB -0.121 28.258 29.460 -1.802 0.000 0.977 81 W HN 0.112 nan 8.180 nan 0.000 0.573 82 I N 1.324 121.377 120.570 -0.861 0.000 2.151 82 I HA -0.343 3.827 4.170 0.001 0.000 0.243 82 I C 2.567 178.514 176.117 -0.284 0.000 1.080 82 I CA 2.394 63.433 61.300 -0.436 0.000 1.339 82 I CB -0.838 37.120 38.000 -0.069 0.000 1.039 82 I HN 0.014 nan 8.210 nan 0.000 0.409 83 H N 0.436 119.334 119.070 -0.287 0.000 2.321 83 H HA -0.154 4.403 4.556 0.001 0.000 0.300 83 H C 2.098 177.271 175.328 -0.257 0.000 1.087 83 H CA 2.261 58.184 56.048 -0.209 0.000 1.319 83 H CB -0.079 29.590 29.762 -0.155 0.000 1.379 83 H HN 0.364 nan 8.280 nan 0.000 0.501 84 N N -0.103 118.490 118.700 -0.179 0.000 2.084 84 N HA -0.184 4.557 4.740 0.001 0.000 0.190 84 N C 1.734 177.100 175.510 -0.241 0.000 1.030 84 N CA 1.279 54.220 53.050 -0.182 0.000 0.849 84 N CB -0.575 37.813 38.487 -0.166 0.000 1.012 84 N HN 0.486 nan 8.380 nan 0.000 0.423 85 W N 2.106 123.164 121.300 -0.404 0.000 2.318 85 W HA -0.108 4.552 4.660 0.000 0.000 0.313 85 W C 2.203 178.077 176.519 -1.074 0.000 1.221 85 W CA 0.712 57.674 57.345 -0.639 0.000 1.266 85 W CB -0.990 28.075 29.460 -0.658 0.000 1.150 85 W HN 0.197 nan 8.180 nan 0.000 0.496 86 K N 0.029 119.817 120.400 -1.020 0.000 2.001 86 K HA -0.154 4.167 4.320 0.001 0.000 0.214 86 K C 2.273 178.553 176.600 -0.533 0.000 1.050 86 K CA 2.071 57.773 56.287 -0.975 0.000 0.934 86 K CB -0.836 31.339 32.500 -0.543 0.000 0.718 86 K HN 0.027 nan 8.250 nan 0.000 0.443 87 A N 1.508 124.077 122.820 -0.417 0.000 1.978 87 A HA -0.168 4.152 4.320 0.001 0.000 0.220 87 A C 1.778 179.258 177.584 -0.173 0.000 1.170 87 A CA 1.355 53.239 52.037 -0.256 0.000 0.636 87 A CB -0.355 18.514 19.000 -0.219 0.000 0.810 87 A HN 0.254 nan 8.150 nan 0.000 0.448 88 R N -1.170 119.220 120.500 -0.184 0.000 2.356 88 R HA 0.257 4.597 4.340 0.001 0.000 0.234 88 R C 1.001 177.251 176.300 -0.083 0.000 0.929 88 R CA 0.413 56.452 56.100 -0.101 0.000 1.084 88 R CB -0.145 30.121 30.300 -0.058 0.000 1.105 88 R HN 0.616 nan 8.270 nan 0.000 0.515 89 G N 1.047 109.769 108.800 -0.130 0.000 2.221 89 G HA2 -0.263 3.697 3.960 0.001 0.000 0.265 89 G HA3 -0.263 3.697 3.960 0.001 0.000 0.265 89 G C -0.343 174.642 174.900 0.143 0.000 1.041 89 G CA 0.104 45.209 45.100 0.009 0.000 0.807 89 G HN 0.573 nan 8.290 nan 0.000 0.502 90 W N -1.967 119.349 121.300 0.026 0.000 5.361 90 W HA -0.192 4.468 4.660 0.000 0.000 0.385 90 W C 0.831 177.290 176.519 -0.100 0.000 1.458 90 W CA 1.176 58.504 57.345 -0.028 0.000 0.922 90 W CB -1.662 27.780 29.460 -0.030 0.000 2.606 90 W HN 0.582 nan 8.180 nan 0.000 1.450 91 K N -0.666 119.762 120.400 0.046 0.000 2.400 91 K HA 0.627 4.947 4.320 0.001 0.000 0.246 91 K C 0.741 177.323 176.600 -0.030 0.000 0.995 91 K CA -0.521 55.766 56.287 -0.001 0.000 0.840 91 K CB 1.750 34.257 32.500 0.012 0.000 1.293 91 K HN -0.094 nan 8.250 nan 0.000 0.445 92 T N -1.962 112.562 114.554 -0.050 0.000 2.754 92 T HA 0.249 4.599 4.350 0.001 0.000 0.286 92 T C 1.409 176.089 174.700 -0.032 0.000 0.997 92 T CA -0.093 61.976 62.100 -0.052 0.000 0.982 92 T CB 1.080 69.907 68.868 -0.068 0.000 1.027 92 T HN 0.594 nan 8.240 nan 0.000 0.529 93 A N 1.248 124.047 122.820 -0.036 0.000 1.917 93 A HA -0.120 4.200 4.320 0.001 0.000 0.219 93 A C 1.653 179.224 177.584 -0.023 0.000 1.182 93 A CA 1.942 53.962 52.037 -0.028 0.000 0.633 93 A CB -1.160 17.821 19.000 -0.031 0.000 0.819 93 A HN 0.990 nan 8.150 nan 0.000 0.448 94 D N -1.282 119.103 120.400 -0.025 0.000 2.881 94 D HA 0.117 4.758 4.640 0.001 0.000 0.240 94 D C -0.275 176.014 176.300 -0.019 0.000 1.249 94 D CA -0.298 53.690 54.000 -0.020 0.000 0.839 94 D CB -0.309 40.479 40.800 -0.020 0.000 1.042 94 D HN 0.121 nan 8.370 nan 0.000 0.475 95 K N -0.287 120.103 120.400 -0.018 0.000 3.156 95 K HA -0.209 4.111 4.320 0.001 0.000 0.266 95 K C -0.511 176.080 176.600 -0.015 0.000 0.966 95 K CA 0.683 56.963 56.287 -0.013 0.000 0.719 95 K CB -1.487 31.008 32.500 -0.008 0.000 1.333 95 K HN 0.317 nan 8.250 nan 0.000 0.468 96 K N 0.088 120.473 120.400 -0.025 0.000 2.203 96 K HA 0.458 4.778 4.320 0.001 0.000 0.251 96 K C -2.572 174.005 176.600 -0.039 0.000 0.944 96 K CA -2.474 53.795 56.287 -0.030 0.000 0.829 96 K CB 1.054 33.532 32.500 -0.037 0.000 1.125 96 K HN -0.223 nan 8.250 nan 0.000 0.430 97 P HA -0.045 nan 4.420 nan 0.000 0.264 97 P C -0.469 176.780 177.300 -0.086 0.000 1.193 97 P CA -0.454 62.623 63.100 -0.038 0.000 0.763 97 P CB 0.349 32.030 31.700 -0.032 0.000 0.810 98 V N 1.538 121.363 119.914 -0.148 0.000 2.999 98 V HA 0.140 4.260 4.120 0.001 0.000 0.307 98 V C 0.643 176.624 176.094 -0.187 0.000 1.084 98 V CA -0.444 61.679 62.300 -0.295 0.000 1.155 98 V CB 0.137 31.516 31.823 -0.740 0.000 0.975 98 V HN 0.354 nan 8.190 nan 0.000 0.490 99 K N 2.752 123.067 120.400 -0.143 0.000 2.436 99 K HA 0.036 4.356 4.320 0.001 0.000 0.275 99 K C 0.519 177.191 176.600 0.119 0.000 0.999 99 K CA 0.615 56.906 56.287 0.007 0.000 0.980 99 K CB -0.041 32.505 32.500 0.077 0.000 0.919 99 K HN 1.018 nan 8.250 nan 0.000 0.484 100 N N 1.043 119.816 118.700 0.122 0.000 2.725 100 N HA -0.212 4.529 4.740 0.001 0.000 0.249 100 N C 0.820 176.424 175.510 0.157 0.000 1.103 100 N CA 0.872 54.009 53.050 0.146 0.000 0.707 100 N CB -1.661 36.957 38.487 0.218 0.000 1.043 100 N HN 0.452 nan 8.380 nan 0.000 0.553 101 V N 1.161 121.105 119.914 0.051 0.000 2.380 101 V HA -0.304 3.816 4.120 0.001 0.000 0.251 101 V C 2.254 178.272 176.094 -0.126 0.000 1.063 101 V CA 2.826 65.106 62.300 -0.034 0.000 1.055 101 V CB -0.132 31.644 31.823 -0.078 0.000 0.657 101 V HN 0.523 nan 8.190 nan 0.000 0.455 102 D N -0.282 120.060 120.400 -0.097 0.000 2.123 102 D HA -0.247 4.394 4.640 0.001 0.000 0.196 102 D C 2.030 178.251 176.300 -0.132 0.000 0.992 102 D CA 2.158 56.085 54.000 -0.122 0.000 0.833 102 D CB -0.617 40.135 40.800 -0.080 0.000 0.954 102 D HN 0.530 nan 8.370 nan 0.000 0.455 103 L N -1.492 119.663 121.223 -0.114 0.000 2.095 103 L HA 0.033 4.373 4.340 0.001 0.000 0.204 103 L C 2.734 179.518 176.870 -0.143 0.000 1.080 103 L CA 0.633 55.376 54.840 -0.163 0.000 0.759 103 L CB -0.548 41.374 42.059 -0.229 0.000 0.914 103 L HN 0.036 nan 8.230 nan 0.000 0.439 104 W N 0.687 121.947 121.300 -0.067 0.000 2.363 104 W HA -0.187 4.473 4.660 0.000 0.000 0.296 104 W C 2.762 179.144 176.519 -0.229 0.000 1.212 104 W CA 0.785 58.133 57.345 0.005 0.000 1.260 104 W CB -0.098 29.444 29.460 0.136 0.000 1.131 104 W HN 0.168 nan 8.180 nan 0.000 0.530 105 Q N -0.207 119.352 119.800 -0.403 0.000 2.079 105 Q HA -0.195 4.145 4.340 0.001 0.000 0.200 105 Q C 2.245 178.126 176.000 -0.198 0.000 0.974 105 Q CA 1.320 56.721 55.803 -0.669 0.000 0.840 105 Q CB -0.349 27.899 28.738 -0.817 0.000 0.898 105 Q HN 0.269 nan 8.270 nan 0.000 0.430 106 R N 0.355 120.774 120.500 -0.135 0.000 2.092 106 R HA -0.145 4.195 4.340 0.001 0.000 0.231 106 R C 2.174 178.475 176.300 0.003 0.000 1.119 106 R CA 0.828 56.889 56.100 -0.066 0.000 0.970 106 R CB -0.120 30.129 30.300 -0.085 0.000 0.864 106 R HN 0.187 nan 8.270 nan 0.000 0.440 107 L N 0.861 122.111 121.223 0.045 0.000 2.109 107 L HA -0.104 4.236 4.340 0.001 0.000 0.207 107 L C 1.593 178.605 176.870 0.236 0.000 1.086 107 L CA 2.166 57.084 54.840 0.131 0.000 0.760 107 L CB -0.559 41.596 42.059 0.160 0.000 0.910 107 L HN 0.169 nan 8.230 nan 0.000 0.437 108 D N -0.659 119.925 120.400 0.307 0.000 2.144 108 D HA -0.187 4.454 4.640 0.001 0.000 0.199 108 D C 2.111 178.554 176.300 0.238 0.000 0.984 108 D CA 1.345 55.568 54.000 0.373 0.000 0.834 108 D CB 0.043 41.188 40.800 0.574 0.000 0.955 108 D HN 0.453 nan 8.370 nan 0.000 0.465 109 A N 0.517 123.429 122.820 0.153 0.000 1.873 109 A HA 0.058 4.378 4.320 0.001 0.000 0.215 109 A C 2.408 180.036 177.584 0.073 0.000 1.186 109 A CA 2.041 54.135 52.037 0.096 0.000 0.616 109 A CB -1.188 17.839 19.000 0.046 0.000 0.823 109 A HN 0.333 nan 8.150 nan 0.000 0.442 110 A N -0.295 122.568 122.820 0.073 0.000 1.902 110 A HA -0.056 4.265 4.320 0.001 0.000 0.217 110 A C 2.180 179.831 177.584 0.112 0.000 1.181 110 A CA 1.526 53.606 52.037 0.071 0.000 0.623 110 A CB -0.620 18.413 19.000 0.056 0.000 0.818 110 A HN 0.478 nan 8.150 nan 0.000 0.443 111 L N -0.785 120.523 121.223 0.141 0.000 2.046 111 L HA -0.124 4.216 4.340 0.001 0.000 0.208 111 L C 2.738 179.672 176.870 0.106 0.000 1.077 111 L CA 1.075 56.007 54.840 0.152 0.000 0.747 111 L CB -0.763 41.443 42.059 0.244 0.000 0.896 111 L HN 0.496 nan 8.230 nan 0.000 0.432 112 G N -1.327 107.529 108.800 0.094 0.000 2.535 112 G HA2 -0.197 3.764 3.960 0.001 0.000 0.218 112 G HA3 -0.197 3.764 3.960 0.001 0.000 0.218 112 G C 1.497 176.381 174.900 -0.026 0.000 1.122 112 G CA 0.080 45.211 45.100 0.052 0.000 0.769 112 G HN 0.309 nan 8.290 nan 0.000 0.549 113 Q N -0.299 119.435 119.800 -0.110 0.000 2.311 113 Q HA 0.038 4.378 4.340 0.001 0.000 0.203 113 Q C 0.299 176.003 176.000 -0.492 0.000 0.954 113 Q CA 0.730 56.349 55.803 -0.308 0.000 0.885 113 Q CB 0.209 28.624 28.738 -0.538 0.000 0.963 113 Q HN 0.587 nan 8.270 nan 0.000 0.471 114 H N -1.215 117.889 119.070 0.056 0.000 2.908 114 H HA 0.321 4.877 4.556 0.001 0.000 0.350 114 H C -0.855 174.456 175.328 -0.028 0.000 1.217 114 H CA -0.792 55.264 56.048 0.013 0.000 1.168 114 H CB 0.982 30.720 29.762 -0.041 0.000 1.891 114 H HN -0.166 nan 8.280 nan 0.000 0.566 115 Q N 1.821 121.676 119.800 0.092 0.000 2.456 115 Q HA 0.257 4.598 4.340 0.001 0.000 0.234 115 Q C -0.919 175.057 176.000 -0.041 0.000 1.061 115 Q CA -0.363 55.448 55.803 0.013 0.000 0.896 115 Q CB -0.298 28.439 28.738 -0.001 0.000 1.233 115 Q HN 0.320 nan 8.270 nan 0.000 0.506 116 I N 3.018 123.544 120.570 -0.073 0.000 2.428 116 I HA 0.290 4.461 4.170 0.001 0.000 0.289 116 I C 0.068 176.052 176.117 -0.222 0.000 1.019 116 I CA -0.237 60.925 61.300 -0.231 0.000 1.351 116 I CB 1.259 39.041 38.000 -0.364 0.000 1.412 116 I HN 0.548 nan 8.210 nan 0.000 0.513 117 K N 6.465 126.681 120.400 -0.307 0.000 2.521 117 K HA 0.281 4.601 4.320 0.001 0.000 0.248 117 K C -1.411 174.998 176.600 -0.319 0.000 0.978 117 K CA -0.512 55.650 56.287 -0.208 0.000 0.947 117 K CB 0.826 33.237 32.500 -0.147 0.000 1.165 117 K HN 0.394 nan 8.250 nan 0.000 0.445 118 W N 2.676 123.771 121.300 -0.341 0.000 2.253 118 W HA 0.099 4.759 4.660 0.001 0.000 0.322 118 W C 0.480 176.536 176.519 -0.772 0.000 1.342 118 W CA -0.161 56.774 57.345 -0.683 0.000 1.218 118 W CB 0.627 29.432 29.460 -1.091 0.000 1.205 118 W HN 0.458 nan 8.180 nan 0.000 0.551 119 E N 4.076 124.010 120.200 -0.444 0.000 2.183 119 E HA 0.189 4.539 4.350 0.001 0.000 0.250 119 E C -1.383 175.099 176.600 -0.196 0.000 0.901 119 E CA -0.736 55.495 56.400 -0.283 0.000 0.741 119 E CB 0.330 29.956 29.700 -0.125 0.000 1.182 119 E HN 0.462 nan 8.360 nan 0.000 0.425 120 W N 5.081 126.461 121.300 0.134 0.000 2.388 120 W HA 0.263 4.924 4.660 0.000 0.000 0.308 120 W C 0.324 176.887 176.519 0.073 0.000 1.263 120 W CA -0.972 56.431 57.345 0.097 0.000 1.286 120 W CB 0.728 30.212 29.460 0.040 0.000 1.294 120 W HN 0.200 nan 8.180 nan 0.000 0.493 121 V N 1.118 121.210 119.914 0.296 0.000 2.713 121 V HA 0.522 4.642 4.120 0.001 0.000 0.307 121 V C 0.009 176.183 176.094 0.133 0.000 1.052 121 V CA -1.528 60.876 62.300 0.173 0.000 0.967 121 V CB 1.651 33.563 31.823 0.149 0.000 1.019 121 V HN 0.371 nan 8.190 nan 0.000 0.459 122 K N 3.262 123.696 120.400 0.055 0.000 2.385 122 K HA 0.504 4.824 4.320 0.001 0.000 0.229 122 K C 0.621 177.211 176.600 -0.016 0.000 1.089 122 K CA 0.610 56.914 56.287 0.028 0.000 1.060 122 K CB 0.358 32.866 32.500 0.014 0.000 1.698 122 K HN 1.507 nan 8.250 nan 0.000 0.469 127 H N -1.431 117.658 119.070 0.031 0.000 1.754 127 H HA 0.092 4.648 4.556 0.000 0.000 0.125 127 H C -1.195 174.106 175.328 -0.045 0.000 1.153 127 H CA 0.415 56.469 56.048 0.010 0.000 0.855 127 H CB 0.468 30.239 29.762 0.014 0.000 0.500 127 H HN 0.359 nan 8.280 nan 0.000 0.250 128 P HA -0.224 nan 4.420 nan 0.000 0.214 128 P C 0.856 178.053 177.300 -0.172 0.000 1.164 128 P CA 2.230 65.275 63.100 -0.093 0.000 0.942 128 P CB 0.075 31.714 31.700 -0.102 0.000 0.791 129 E N -1.220 118.765 120.200 -0.357 0.000 2.106 129 E HA -0.128 4.222 4.350 0.001 0.000 0.192 129 E C 1.902 178.363 176.600 -0.232 0.000 0.984 129 E CA 0.946 57.040 56.400 -0.510 0.000 0.806 129 E CB -0.861 27.946 29.700 -1.488 0.000 0.750 129 E HN 0.295 nan 8.360 nan 0.000 0.458 130 N N 0.875 119.516 118.700 -0.098 0.000 2.084 130 N HA -0.177 4.564 4.740 0.001 0.000 0.190 130 N C 1.609 177.171 175.510 0.086 0.000 1.030 130 N CA 1.166 54.284 53.050 0.114 0.000 0.849 130 N CB -0.151 38.463 38.487 0.212 0.000 1.012 130 N HN 0.339 nan 8.380 nan 0.000 0.423 131 E N 0.710 120.930 120.200 0.033 0.000 2.077 131 E HA -0.168 4.182 4.350 0.001 0.000 0.193 131 E C 2.098 178.691 176.600 -0.012 0.000 0.989 131 E CA 0.719 57.111 56.400 -0.014 0.000 0.800 131 E CB -0.061 29.563 29.700 -0.127 0.000 0.746 131 E HN 0.232 nan 8.360 nan 0.000 0.452 132 R N 0.291 120.772 120.500 -0.030 0.000 2.120 132 R HA -0.109 4.232 4.340 0.001 0.000 0.234 132 R C 2.076 178.390 176.300 0.023 0.000 1.123 132 R CA 1.368 57.456 56.100 -0.020 0.000 0.975 132 R CB -0.256 30.015 30.300 -0.048 0.000 0.866 132 R HN 0.187 nan 8.270 nan 0.000 0.446 133 C N 0.026 119.361 119.300 0.059 0.000 2.457 133 C HA 0.060 4.521 4.460 0.001 0.000 0.278 133 C C 2.329 177.378 174.990 0.099 0.000 1.309 133 C CA 0.820 59.904 59.018 0.111 0.000 1.735 133 C CB -1.184 26.660 27.740 0.174 0.000 1.992 133 C HN 0.647 nan 8.230 nan 0.000 0.493 134 N N 0.990 119.740 118.700 0.084 0.000 2.223 134 N HA -0.130 4.611 4.740 0.001 0.000 0.185 134 N C 1.718 177.256 175.510 0.047 0.000 1.016 134 N CA 1.292 54.386 53.050 0.074 0.000 0.863 134 N CB -0.091 38.437 38.487 0.068 0.000 0.983 134 N HN 0.391 nan 8.380 nan 0.000 0.429 135 E N 0.294 120.512 120.200 0.029 0.000 2.072 135 E HA -0.078 4.273 4.350 0.001 0.000 0.190 135 E C 2.076 178.683 176.600 0.011 0.000 0.982 135 E CA 0.518 56.926 56.400 0.012 0.000 0.803 135 E CB -0.307 29.391 29.700 -0.003 0.000 0.755 135 E HN 0.471 nan 8.360 nan 0.000 0.453 136 L N 0.504 121.739 121.223 0.021 0.000 2.046 136 L HA -0.159 4.182 4.340 0.001 0.000 0.208 136 L C 2.529 179.400 176.870 0.002 0.000 1.077 136 L CA 1.224 56.071 54.840 0.011 0.000 0.747 136 L CB -0.543 41.537 42.059 0.035 0.000 0.896 136 L HN 0.062 nan 8.230 nan 0.000 0.432 137 A N 0.133 122.974 122.820 0.034 0.000 1.877 137 A HA -0.210 4.110 4.320 0.001 0.000 0.216 137 A C 2.385 179.980 177.584 0.019 0.000 1.186 137 A CA 1.553 53.613 52.037 0.037 0.000 0.620 137 A CB -0.488 18.567 19.000 0.091 0.000 0.822 137 A HN 0.316 nan 8.150 nan 0.000 0.443 138 R N -0.621 119.891 120.500 0.021 0.000 2.081 138 R HA -0.067 4.274 4.340 0.001 0.000 0.235 138 R C 2.486 178.785 176.300 -0.003 0.000 1.131 138 R CA 1.162 57.270 56.100 0.012 0.000 0.960 138 R CB -0.480 29.828 30.300 0.013 0.000 0.856 138 R HN 0.517 nan 8.270 nan 0.000 0.436 139 A N 1.334 124.147 122.820 -0.011 0.000 1.902 139 A HA -0.121 4.199 4.320 0.001 0.000 0.217 139 A C 2.373 179.936 177.584 -0.035 0.000 1.181 139 A CA 1.709 53.733 52.037 -0.022 0.000 0.623 139 A CB -0.575 18.410 19.000 -0.025 0.000 0.818 139 A HN 0.400 nan 8.150 nan 0.000 0.443 140 A N -0.130 122.661 122.820 -0.048 0.000 1.898 140 A HA 0.186 4.507 4.320 0.001 0.000 0.216 140 A C 2.488 180.043 177.584 -0.047 0.000 1.181 140 A CA 1.959 53.951 52.037 -0.075 0.000 0.620 140 A CB -1.028 17.896 19.000 -0.127 0.000 0.819 140 A HN 1.107 nan 8.150 nan 0.000 0.442 141 A N -1.159 121.650 122.820 -0.017 0.000 2.024 141 A HA -0.095 4.225 4.320 0.001 0.000 0.220 141 A C 1.944 179.524 177.584 -0.008 0.000 1.164 141 A CA 1.809 53.847 52.037 0.002 0.000 0.643 141 A CB -0.412 18.596 19.000 0.014 0.000 0.806 141 A HN 0.419 nan 8.150 nan 0.000 0.451 142 M N -0.869 118.722 119.600 -0.015 0.000 2.561 142 M HA 0.103 4.583 4.480 0.001 0.000 0.238 142 M C 0.737 177.023 176.300 -0.023 0.000 1.131 142 M CA 0.568 55.858 55.300 -0.015 0.000 1.046 142 M CB -1.108 31.483 32.600 -0.014 0.000 1.532 142 M HN 0.614 nan 8.290 nan 0.000 0.497 143 N N 1.213 119.893 118.700 -0.034 0.000 2.651 143 N HA 0.153 4.893 4.740 0.001 0.000 0.277 143 N C -2.728 172.744 175.510 -0.063 0.000 1.787 143 N CA -0.913 52.110 53.050 -0.044 0.000 0.818 143 N CB 1.488 39.946 38.487 -0.048 0.000 1.316 143 N HN -0.068 nan 8.380 nan 0.000 0.503 144 P HA 0.082 nan 4.420 nan 0.000 0.271 144 P C 0.353 177.596 177.300 -0.094 0.000 1.220 144 P CA 0.313 63.366 63.100 -0.078 0.000 0.768 144 P CB 1.537 33.219 31.700 -0.030 0.000 0.848 145 T N 0.187 114.649 114.554 -0.153 0.000 3.016 145 T HA 0.318 4.668 4.350 0.001 0.000 0.271 145 T C 0.499 175.109 174.700 -0.151 0.000 0.968 145 T CA -0.091 61.931 62.100 -0.129 0.000 0.891 145 T CB -0.012 68.783 68.868 -0.122 0.000 1.149 145 T HN 0.213 nan 8.240 nan 0.000 0.524 146 L N 0.865 121.939 121.223 -0.249 0.000 2.309 146 L HA 0.676 5.016 4.340 0.001 0.000 0.261 146 L C -0.556 176.277 176.870 -0.060 0.000 1.021 146 L CA -1.187 53.517 54.840 -0.226 0.000 0.823 146 L CB 2.540 44.315 42.059 -0.474 0.000 1.366 146 L HN 0.141 nan 8.230 nan 0.000 0.423 147 E N 0.475 120.727 120.200 0.087 0.000 2.191 147 E HA 0.102 4.453 4.350 0.001 0.000 0.278 147 E C -1.205 175.610 176.600 0.358 0.000 0.972 147 E CA -0.660 55.855 56.400 0.192 0.000 0.804 147 E CB 1.470 31.239 29.700 0.115 0.000 1.110 147 E HN 0.450 nan 8.360 nan 0.000 0.394 148 D N 3.622 124.233 120.400 0.352 0.000 2.517 148 D HA 0.002 4.643 4.640 0.001 0.000 0.220 148 D C 0.941 177.330 176.300 0.149 0.000 1.158 148 D CA -0.053 54.062 54.000 0.192 0.000 0.992 148 D CB 0.495 41.281 40.800 -0.024 0.000 1.058 148 D HN 0.565 nan 8.370 nan 0.000 0.516 149 T N -0.487 114.146 114.554 0.131 0.000 2.977 149 T HA -0.069 4.281 4.350 0.001 0.000 0.271 149 T C 1.757 176.487 174.700 0.051 0.000 1.105 149 T CA 0.833 62.983 62.100 0.084 0.000 1.116 149 T CB -0.031 68.878 68.868 0.069 0.000 0.878 149 T HN 0.277 nan 8.240 nan 0.000 0.509 150 G N -0.500 108.327 108.800 0.046 0.000 2.777 150 G HA2 0.113 4.073 3.960 0.001 0.000 0.211 150 G HA3 0.113 4.073 3.960 0.001 0.000 0.211 150 G C 0.141 175.070 174.900 0.048 0.000 1.149 150 G CA -0.558 44.553 45.100 0.019 0.000 0.785 150 G HN 0.694 nan 8.290 nan 0.000 0.536 151 Y N 2.039 122.310 120.300 -0.049 0.000 2.480 151 Y HA 0.323 4.874 4.550 0.001 0.000 0.341 151 Y C 0.330 176.213 175.900 -0.028 0.000 1.031 151 Y CA -0.757 57.315 58.100 -0.047 0.000 1.295 151 Y CB 0.431 38.861 38.460 -0.050 0.000 1.162 151 Y HN 0.057 nan 8.280 nan 0.000 0.523 152 Q N 6.222 125.720 119.800 -0.503 0.000 2.369 152 Q HA 0.192 4.532 4.340 0.001 0.000 0.247 152 Q C -0.420 175.041 176.000 -0.900 0.000 1.083 152 Q CA -0.583 54.924 55.803 -0.494 0.000 0.905 152 Q CB 0.990 29.573 28.738 -0.259 0.000 1.305 152 Q HN 0.567 nan 8.270 nan 0.000 0.465 153 V N 3.708 123.158 119.914 -0.773 0.000 2.583 153 V HA -0.171 3.949 4.120 0.001 0.000 0.302 153 V C 1.007 176.912 176.094 -0.315 0.000 1.033 153 V CA 1.044 62.986 62.300 -0.596 0.000 1.194 153 V CB 0.025 31.733 31.823 -0.192 0.000 0.879 153 V HN 0.823 nan 8.190 nan 0.000 0.482 154 E N 3.701 123.798 120.200 -0.171 0.000 2.474 154 E HA 0.268 4.618 4.350 0.001 0.000 0.195 154 E C 0.663 177.270 176.600 0.010 0.000 1.039 154 E CA 0.349 56.723 56.400 -0.043 0.000 0.881 154 E CB 0.769 30.492 29.700 0.039 0.000 0.970 154 E HN 0.832 nan 8.360 nan 0.000 0.486 155 V N 0.000 119.933 119.914 0.032 0.000 2.409 155 V HA 0.000 4.120 4.120 0.001 0.000 0.244 155 V CA 0.000 62.325 62.300 0.042 0.000 1.235 155 V CB 0.000 31.832 31.823 0.015 0.000 1.184 155 V HN 0.000 nan 8.190 nan 0.000 0.556