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 1y2w_1_B DATA FIRST_RESID 2 DATA SEQUENCE TYTISIRVYQ TTPKGFFRPV ERTNWKYANG GTWDEVRGEY VLTMGGSGTS DATA SEQUENCE GSLRFVSSDT DESFVATFGV HNYKRWCDIV TNLTNEQTAL VINQEYYGVP DATA SEQUENCE IRDQARENQL TSYNVANAKG RRFAIEYTVT EGDNLKANLI IG 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.581 174.700 -0.198 0.000 1.109 2 T CA 0.000 62.033 62.100 -0.111 0.000 1.349 2 T CB 0.000 68.836 68.868 -0.054 0.000 0.612 3 Y N 1.906 122.215 120.300 0.015 0.000 2.387 3 Y HA 0.661 5.211 4.550 -0.000 0.000 0.336 3 Y C 1.144 177.035 175.900 -0.015 0.000 1.067 3 Y CA -0.586 57.522 58.100 0.014 0.000 1.114 3 Y CB 1.890 40.366 38.460 0.026 0.000 1.208 3 Y HN 0.690 nan 8.280 nan 0.000 0.458 4 T N 0.835 115.485 114.554 0.160 0.000 2.893 4 T HA 0.768 5.118 4.350 -0.000 0.000 0.291 4 T C -0.930 173.813 174.700 0.073 0.000 1.028 4 T CA -0.762 61.377 62.100 0.064 0.000 0.995 4 T CB 1.202 70.087 68.868 0.028 0.000 1.051 4 T HN 0.475 nan 8.240 nan 0.000 0.470 5 I N 2.352 122.917 120.570 -0.007 0.000 2.411 5 I HA 0.337 4.507 4.170 -0.000 0.000 0.284 5 I C -0.177 175.904 176.117 -0.060 0.000 1.012 5 I CA -0.802 60.497 61.300 -0.002 0.000 1.119 5 I CB 2.009 39.998 38.000 -0.017 0.000 1.261 5 I HN 0.640 nan 8.210 nan 0.000 0.448 6 S N 7.131 122.823 115.700 -0.013 0.000 2.438 6 S HA 0.611 5.081 4.470 -0.000 0.000 0.293 6 S C -0.264 174.316 174.600 -0.034 0.000 1.141 6 S CA -0.411 57.787 58.200 -0.004 0.000 1.080 6 S CB 0.939 64.151 63.200 0.021 0.000 0.978 6 S HN 0.347 nan 8.310 nan 0.000 0.479 7 I N 3.415 123.975 120.570 -0.016 0.000 2.389 7 I HA 0.390 4.560 4.170 -0.000 0.000 0.288 7 I C 0.127 176.280 176.117 0.059 0.000 0.999 7 I CA -0.483 60.789 61.300 -0.047 0.000 1.129 7 I CB 1.374 39.249 38.000 -0.207 0.000 1.288 7 I HN 0.345 nan 8.210 nan 0.000 0.444 8 R N 5.013 125.536 120.500 0.038 0.000 2.265 8 R HA 0.603 4.943 4.340 -0.000 0.000 0.319 8 R C -1.054 175.208 176.300 -0.064 0.000 1.006 8 R CA -0.690 55.391 56.100 -0.031 0.000 0.880 8 R CB 1.703 31.993 30.300 -0.016 0.000 1.077 8 R HN 0.332 nan 8.270 nan 0.000 0.454 9 V N 4.703 124.536 119.914 -0.134 0.000 2.407 9 V HA 0.248 4.368 4.120 -0.000 0.000 0.278 9 V C -0.814 175.097 176.094 -0.306 0.000 1.037 9 V CA -0.601 61.634 62.300 -0.107 0.000 0.900 9 V CB 0.760 32.587 31.823 0.007 0.000 0.983 9 V HN 0.615 nan 8.190 nan 0.000 0.459 10 Y N 3.200 123.487 120.300 -0.022 0.000 2.388 10 Y HA 0.443 4.994 4.550 0.001 0.000 0.328 10 Y C 0.346 176.222 175.900 -0.041 0.000 0.963 10 Y CA -0.391 57.699 58.100 -0.016 0.000 1.240 10 Y CB 1.440 39.886 38.460 -0.022 0.000 1.118 10 Y HN 0.588 nan 8.280 nan 0.000 0.484 11 Q N 2.046 121.905 119.800 0.099 0.000 2.390 11 Q HA 0.171 4.511 4.340 -0.000 0.000 0.249 11 Q C 0.652 176.720 176.000 0.113 0.000 0.996 11 Q CA -0.125 55.728 55.803 0.084 0.000 0.899 11 Q CB 0.865 29.673 28.738 0.115 0.000 1.216 11 Q HN 0.875 nan 8.270 nan 0.000 0.465 12 T N -0.729 113.866 114.554 0.069 0.000 3.044 12 T HA 0.155 4.505 4.350 -0.000 0.000 0.250 12 T C 0.309 175.040 174.700 0.051 0.000 1.081 12 T CA 0.055 62.188 62.100 0.055 0.000 1.040 12 T CB 0.393 69.263 68.868 0.004 0.000 0.962 12 T HN 0.410 nan 8.240 nan 0.000 0.506 13 T N 3.936 118.533 114.554 0.071 0.000 2.890 13 T HA 0.491 4.841 4.350 -0.000 0.000 0.295 13 T C -2.912 171.861 174.700 0.121 0.000 0.993 13 T CA -1.158 60.985 62.100 0.072 0.000 0.979 13 T CB 1.866 70.758 68.868 0.041 0.000 0.967 13 T HN -0.067 nan 8.240 nan 0.000 0.441 14 P HA 0.228 nan 4.420 nan 0.000 0.228 14 P C -0.323 177.035 177.300 0.097 0.000 1.748 14 P CA -0.153 63.016 63.100 0.115 0.000 0.909 14 P CB 0.067 31.814 31.700 0.079 0.000 1.882 15 K N 1.704 122.171 120.400 0.112 0.000 2.483 15 K HA 0.518 4.838 4.320 -0.000 0.000 0.256 15 K C 0.302 176.976 176.600 0.124 0.000 0.961 15 K CA -0.072 56.271 56.287 0.094 0.000 0.873 15 K CB 1.536 34.077 32.500 0.070 0.000 1.107 15 K HN 0.412 nan 8.250 nan 0.000 0.432 16 G N 2.943 111.803 108.800 0.101 0.000 2.855 16 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.352 16 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.352 16 G C -1.303 173.715 174.900 0.197 0.000 1.415 16 G CA -0.413 44.733 45.100 0.076 0.000 0.871 16 G HN 0.536 nan 8.290 nan 0.000 0.543 17 F N -0.111 119.788 119.950 -0.085 0.000 2.689 17 F HA 0.665 5.192 4.527 -0.000 0.000 0.332 17 F C -0.847 174.926 175.800 -0.045 0.000 1.209 17 F CA -1.663 56.350 58.000 0.022 0.000 1.028 17 F CB 0.923 39.946 39.000 0.038 0.000 1.291 17 F HN 0.471 nan 8.300 nan 0.000 0.500 18 F N 6.006 125.683 119.950 -0.454 0.000 2.410 18 F HA 0.554 5.081 4.527 0.000 0.000 0.348 18 F C 0.474 175.934 175.800 -0.567 0.000 1.106 18 F CA -0.334 57.489 58.000 -0.295 0.000 1.163 18 F CB 1.003 40.008 39.000 0.009 0.000 1.129 18 F HN 0.469 nan 8.300 nan 0.000 0.516 19 R N 4.024 124.460 120.500 -0.107 0.000 2.740 19 R HA 0.619 4.959 4.340 -0.000 0.000 0.282 19 R C -3.239 173.020 176.300 -0.068 0.000 0.969 19 R CA -2.232 53.834 56.100 -0.056 0.000 0.918 19 R CB 1.680 31.987 30.300 0.012 0.000 1.175 19 R HN 0.216 nan 8.270 nan 0.000 0.464 20 P HA -0.011 nan 4.420 nan 0.000 0.271 20 P C 0.482 177.510 177.300 -0.454 0.000 1.220 20 P CA -0.306 62.330 63.100 -0.774 0.000 0.768 20 P CB 1.427 32.807 31.700 -0.534 0.000 0.848 21 V N -0.464 119.142 119.914 -0.512 0.000 3.451 21 V HA 0.446 4.566 4.120 -0.000 0.000 0.288 21 V C 0.273 176.201 176.094 -0.276 0.000 1.502 21 V CA 0.256 62.376 62.300 -0.300 0.000 1.026 21 V CB -0.120 31.573 31.823 -0.218 0.000 0.840 21 V HN 0.506 nan 8.190 nan 0.000 0.437 22 E N 1.365 121.340 120.200 -0.375 0.000 2.400 22 E HA 0.551 4.901 4.350 -0.000 0.000 0.285 22 E C -1.463 174.897 176.600 -0.401 0.000 1.005 22 E CA -0.666 55.558 56.400 -0.294 0.000 0.816 22 E CB 2.137 31.708 29.700 -0.215 0.000 1.220 22 E HN 0.585 nan 8.360 nan 0.000 0.426 23 R N 0.998 121.299 120.500 -0.331 0.000 2.515 23 R HA 0.535 4.875 4.340 -0.000 0.000 0.291 23 R C -1.193 175.046 176.300 -0.101 0.000 1.046 23 R CA -0.769 55.037 56.100 -0.490 0.000 0.914 23 R CB 1.641 31.410 30.300 -0.885 0.000 1.191 23 R HN 0.458 nan 8.270 nan 0.000 0.435 24 T N -0.240 114.390 114.554 0.125 0.000 2.924 24 T HA 0.518 4.867 4.350 -0.000 0.000 0.291 24 T C -0.505 174.480 174.700 0.474 0.000 1.045 24 T CA -1.012 61.255 62.100 0.279 0.000 1.015 24 T CB 1.834 70.822 68.868 0.201 0.000 1.103 24 T HN 0.574 nan 8.240 nan 0.000 0.496 25 N N 1.017 119.912 118.700 0.325 0.000 2.346 25 N HA 0.172 4.912 4.740 -0.000 0.000 0.289 25 N C -1.020 174.642 175.510 0.253 0.000 1.027 25 N CA -0.521 52.681 53.050 0.253 0.000 0.864 25 N CB 2.262 40.828 38.487 0.133 0.000 1.370 25 N HN 0.743 nan 8.380 nan 0.000 0.481 26 W N 3.385 124.714 121.300 0.049 0.000 2.150 26 W HA 0.038 4.698 4.660 -0.000 0.000 0.341 26 W C 1.185 177.647 176.519 -0.096 0.000 1.276 26 W CA -0.177 57.130 57.345 -0.062 0.000 1.238 26 W CB 0.976 30.357 29.460 -0.132 0.000 1.128 26 W HN 0.611 nan 8.180 nan 0.000 0.581 27 K N 3.104 122.763 120.400 -1.235 0.000 2.418 27 K HA -0.031 4.289 4.320 -0.000 0.000 0.195 27 K C 0.302 176.605 176.600 -0.495 0.000 1.035 27 K CA 0.369 56.168 56.287 -0.814 0.000 1.003 27 K CB -0.208 31.776 32.500 -0.861 0.000 0.793 27 K HN 0.421 nan 8.250 nan 0.000 0.494 28 Y N 0.896 120.726 120.300 -0.783 0.000 2.296 28 Y HA 0.154 4.704 4.550 -0.000 0.000 0.343 28 Y C 1.177 176.998 175.900 -0.132 0.000 1.292 28 Y CA -0.478 57.431 58.100 -0.319 0.000 1.490 28 Y CB 0.560 38.949 38.460 -0.119 0.000 1.359 28 Y HN 0.247 nan 8.280 nan 0.000 0.599 29 A N 2.143 125.019 122.820 0.094 0.000 2.745 29 A HA -0.324 3.996 4.320 -0.000 0.000 0.296 29 A C 0.541 178.149 177.584 0.039 0.000 1.500 29 A CA 0.830 52.908 52.037 0.068 0.000 0.766 29 A CB -2.175 16.895 19.000 0.117 0.000 1.030 29 A HN 0.974 nan 8.150 nan 0.000 0.489 30 N N -2.956 115.746 118.700 0.003 0.000 2.741 30 N HA -0.175 4.564 4.740 -0.000 0.000 0.250 30 N C 1.319 176.817 175.510 -0.020 0.000 1.115 30 N CA 2.139 55.182 53.050 -0.013 0.000 0.724 30 N CB -1.581 36.906 38.487 -0.001 0.000 1.090 30 N HN 2.638 nan 8.380 nan 0.000 0.558 31 G N -1.061 107.718 108.800 -0.034 0.000 2.569 31 G HA2 0.199 4.159 3.960 -0.000 0.000 0.259 31 G HA3 0.199 4.159 3.960 -0.000 0.000 0.259 31 G C 0.201 175.092 174.900 -0.015 0.000 1.263 31 G CA 0.365 45.439 45.100 -0.043 0.000 0.928 31 G HN 1.346 nan 8.290 nan 0.000 0.572 32 G N -2.956 105.829 108.800 -0.026 0.000 2.342 32 G HA2 0.886 4.846 3.960 -0.000 0.000 0.297 32 G HA3 0.886 4.846 3.960 -0.000 0.000 0.297 32 G C -0.548 174.312 174.900 -0.065 0.000 1.313 32 G CA 0.847 45.914 45.100 -0.055 0.000 0.830 32 G HN 2.509 nan 8.290 nan 0.000 0.506 33 T N -2.956 111.523 114.554 -0.125 0.000 2.896 33 T HA 0.683 5.033 4.350 -0.000 0.000 0.297 33 T C -1.673 172.917 174.700 -0.182 0.000 1.108 33 T CA -0.675 61.383 62.100 -0.069 0.000 1.004 33 T CB 2.192 71.055 68.868 -0.009 0.000 1.159 33 T HN 0.604 nan 8.240 nan 0.000 0.499 34 W N 0.824 122.149 121.300 0.042 0.000 2.529 34 W HA 0.606 5.265 4.660 -0.001 0.000 0.321 34 W C -0.416 176.132 176.519 0.047 0.000 1.047 34 W CA -0.312 57.065 57.345 0.053 0.000 1.216 34 W CB 1.615 31.113 29.460 0.063 0.000 1.357 34 W HN 0.621 nan 8.180 nan 0.000 0.489 35 D N 2.027 122.608 120.400 0.301 0.000 2.575 35 D HA 0.199 4.839 4.640 -0.000 0.000 0.236 35 D C -1.023 175.365 176.300 0.146 0.000 1.075 35 D CA -0.709 53.393 54.000 0.170 0.000 0.860 35 D CB 2.297 43.148 40.800 0.085 0.000 1.475 35 D HN 0.362 nan 8.370 nan 0.000 0.474 36 E N 0.675 120.902 120.200 0.045 0.000 2.146 36 E HA 0.428 4.778 4.350 -0.000 0.000 0.282 36 E C -0.878 175.690 176.600 -0.054 0.000 0.989 36 E CA -0.585 55.771 56.400 -0.074 0.000 0.799 36 E CB 1.912 31.532 29.700 -0.132 0.000 1.088 36 E HN 0.027 nan 8.360 nan 0.000 0.397 37 V N 4.609 124.482 119.914 -0.067 0.000 2.488 37 V HA 0.249 4.369 4.120 -0.000 0.000 0.293 37 V C 0.100 176.161 176.094 -0.055 0.000 1.027 37 V CA -0.795 61.481 62.300 -0.040 0.000 0.862 37 V CB 1.214 33.030 31.823 -0.012 0.000 1.008 37 V HN 0.800 nan 8.190 nan 0.000 0.428 38 R N 3.344 123.814 120.500 -0.050 0.000 3.416 38 R HA -0.227 4.113 4.340 -0.000 0.000 0.263 38 R C 1.244 177.504 176.300 -0.066 0.000 1.053 38 R CA 0.856 56.928 56.100 -0.045 0.000 0.705 38 R CB -1.456 28.828 30.300 -0.026 0.000 1.124 38 R HN 1.640 nan 8.270 nan 0.000 0.444 39 G N -1.115 107.623 108.800 -0.103 0.000 2.176 39 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.253 39 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.253 39 G C -0.060 174.726 174.900 -0.190 0.000 0.979 39 G CA 0.599 45.618 45.100 -0.135 0.000 0.641 39 G HN 0.503 nan 8.290 nan 0.000 0.530 40 E N -0.887 119.207 120.200 -0.177 0.000 2.235 40 E HA 0.596 4.946 4.350 -0.000 0.000 0.265 40 E C -1.002 175.479 176.600 -0.199 0.000 0.940 40 E CA -1.023 55.294 56.400 -0.139 0.000 0.819 40 E CB 1.209 30.886 29.700 -0.039 0.000 1.206 40 E HN 0.245 nan 8.360 nan 0.000 0.409 41 Y N 0.429 120.759 120.300 0.051 0.000 2.350 41 Y HA 0.277 4.827 4.550 -0.000 0.000 0.340 41 Y C -0.161 175.851 175.900 0.187 0.000 1.006 41 Y CA -0.673 57.516 58.100 0.149 0.000 1.166 41 Y CB 1.103 39.643 38.460 0.133 0.000 1.168 41 Y HN 0.140 nan 8.280 nan 0.000 0.502 42 V N 5.887 125.994 119.914 0.321 0.000 2.350 42 V HA 0.230 4.350 4.120 -0.000 0.000 0.285 42 V C -0.662 175.409 176.094 -0.038 0.000 1.014 42 V CA -0.806 61.563 62.300 0.115 0.000 0.831 42 V CB 1.351 33.203 31.823 0.049 0.000 1.000 42 V HN 0.507 nan 8.190 nan 0.000 0.433 43 L N 5.758 126.760 121.223 -0.368 0.000 2.260 43 L HA 0.641 4.981 4.340 -0.000 0.000 0.289 43 L C 0.252 176.903 176.870 -0.365 0.000 1.057 43 L CA 0.880 55.238 54.840 -0.803 0.000 0.811 43 L CB 1.288 42.612 42.059 -1.225 0.000 1.184 43 L HN 0.689 nan 8.230 nan 0.000 0.429 44 T N 6.705 121.090 114.554 -0.282 0.000 2.797 44 T HA 0.670 5.020 4.350 -0.000 0.000 0.279 44 T C -0.235 174.408 174.700 -0.094 0.000 0.991 44 T CA -0.360 61.668 62.100 -0.120 0.000 0.979 44 T CB 1.118 69.945 68.868 -0.068 0.000 0.943 44 T HN 0.576 nan 8.240 nan 0.000 0.444 45 M N 1.222 120.823 119.600 0.001 0.000 2.457 45 M HA 0.438 4.918 4.480 -0.000 0.000 0.300 45 M C 1.409 177.768 176.300 0.098 0.000 1.141 45 M CA -0.922 54.406 55.300 0.046 0.000 0.901 45 M CB 2.182 34.828 32.600 0.077 0.000 1.687 45 M HN 0.754 nan 8.290 nan 0.000 0.449 46 G N 1.025 109.870 108.800 0.076 0.000 2.422 46 G HA2 0.334 4.294 3.960 -0.000 0.000 0.218 46 G HA3 0.334 4.294 3.960 -0.000 0.000 0.218 46 G C 0.487 175.452 174.900 0.109 0.000 1.140 46 G CA 0.860 46.000 45.100 0.067 0.000 0.775 46 G HN 0.870 nan 8.290 nan 0.000 0.545 47 G N -1.409 107.506 108.800 0.192 0.000 2.490 47 G HA2 0.418 4.378 3.960 -0.000 0.000 0.308 47 G HA3 0.418 4.378 3.960 -0.000 0.000 0.308 47 G C -1.007 174.099 174.900 0.342 0.000 1.286 47 G CA 0.328 45.599 45.100 0.285 0.000 0.825 47 G HN 0.380 nan 8.290 nan 0.000 0.479 48 S N -1.106 114.772 115.700 0.297 0.000 2.565 48 S HA 0.511 4.981 4.470 -0.000 0.000 0.276 48 S C 1.220 175.801 174.600 -0.032 0.000 1.326 48 S CA 1.414 59.603 58.200 -0.019 0.000 1.045 48 S CB 0.604 63.559 63.200 -0.408 0.000 0.918 48 S HN 2.537 nan 8.310 nan 0.000 0.505 49 G N 2.042 110.868 108.800 0.044 0.000 2.159 49 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.170 49 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.170 49 G C 0.131 175.288 174.900 0.429 0.000 1.007 49 G CA 0.153 45.382 45.100 0.214 0.000 0.672 49 G HN 1.022 nan 8.290 nan 0.000 0.507 50 T N -0.664 114.117 114.554 0.378 0.000 2.693 50 T HA 0.894 5.243 4.350 -0.000 0.000 0.278 50 T C -0.195 174.771 174.700 0.444 0.000 0.994 50 T CA 1.065 63.434 62.100 0.449 0.000 1.033 50 T CB 1.808 70.845 68.868 0.282 0.000 1.342 50 T HN 1.671 nan 8.240 nan 0.000 0.538 51 S N -1.096 114.842 115.700 0.398 0.000 2.636 51 S HA 0.795 5.265 4.470 -0.000 0.000 0.266 51 S C -0.654 174.078 174.600 0.221 0.000 1.147 51 S CA -0.408 57.943 58.200 0.252 0.000 0.815 51 S CB 1.133 64.546 63.200 0.356 0.000 1.119 51 S HN 1.267 nan 8.310 nan 0.000 0.470 52 G N -0.092 108.814 108.800 0.177 0.000 2.659 52 G HA2 0.651 4.611 3.960 -0.000 0.000 0.296 52 G HA3 0.651 4.611 3.960 -0.000 0.000 0.296 52 G C -1.397 173.844 174.900 0.568 0.000 1.369 52 G CA -0.676 44.662 45.100 0.396 0.000 0.937 52 G HN 0.853 nan 8.290 nan 0.000 0.485 53 S N -0.317 115.707 115.700 0.539 0.000 2.513 53 S HA 0.690 5.160 4.470 -0.000 0.000 0.299 53 S C -0.572 174.044 174.600 0.026 0.000 1.087 53 S CA -0.527 57.845 58.200 0.286 0.000 1.012 53 S CB 1.482 64.787 63.200 0.175 0.000 1.044 53 S HN 0.493 nan 8.310 nan 0.000 0.485 54 L N 2.462 123.643 121.223 -0.069 0.000 2.341 54 L HA 0.609 4.949 4.340 -0.000 0.000 0.278 54 L C 0.031 176.723 176.870 -0.297 0.000 1.005 54 L CA -0.637 53.981 54.840 -0.371 0.000 0.818 54 L CB 1.617 43.445 42.059 -0.386 0.000 1.259 54 L HN 0.480 nan 8.230 nan 0.000 0.418 55 R N 2.270 122.485 120.500 -0.475 0.000 2.460 55 R HA 0.665 5.004 4.340 -0.000 0.000 0.303 55 R C -1.637 174.221 176.300 -0.736 0.000 0.968 55 R CA -0.395 55.425 56.100 -0.466 0.000 0.889 55 R CB 1.160 31.276 30.300 -0.307 0.000 1.123 55 R HN 0.348 nan 8.270 nan 0.000 0.455 56 F N 2.756 122.264 119.950 -0.736 0.000 2.532 56 F HA 0.505 5.032 4.527 0.000 0.000 0.321 56 F C -0.533 175.119 175.800 -0.248 0.000 1.089 56 F CA -0.774 56.906 58.000 -0.532 0.000 0.926 56 F CB 2.331 40.911 39.000 -0.700 0.000 1.168 56 F HN 0.082 nan 8.300 nan 0.000 0.459 57 V N 1.590 121.542 119.914 0.064 0.000 2.638 57 V HA 0.414 4.534 4.120 -0.000 0.000 0.306 57 V C -0.697 175.318 176.094 -0.132 0.000 1.052 57 V CA -0.817 61.490 62.300 0.012 0.000 0.885 57 V CB 2.077 33.865 31.823 -0.059 0.000 0.999 57 V HN 0.722 nan 8.190 nan 0.000 0.424 58 S N 2.557 118.009 115.700 -0.413 0.000 2.488 58 S HA 0.237 4.707 4.470 -0.000 0.000 0.310 58 S C 1.200 175.653 174.600 -0.245 0.000 1.093 58 S CA -0.297 57.561 58.200 -0.570 0.000 1.129 58 S CB 0.986 63.425 63.200 -1.268 0.000 0.989 58 S HN 0.762 nan 8.310 nan 0.000 0.479 59 S N 3.633 119.264 115.700 -0.115 0.000 2.399 59 S HA -0.090 4.380 4.470 -0.000 0.000 0.231 59 S C 1.220 175.795 174.600 -0.041 0.000 1.022 59 S CA 1.304 59.472 58.200 -0.054 0.000 0.983 59 S CB -0.212 62.979 63.200 -0.016 0.000 0.803 59 S HN 0.766 nan 8.310 nan 0.000 0.480 60 D N 0.553 120.931 120.400 -0.037 0.000 2.219 60 D HA -0.039 4.601 4.640 -0.000 0.000 0.205 60 D C 1.830 178.115 176.300 -0.024 0.000 0.970 60 D CA 1.445 55.435 54.000 -0.017 0.000 0.851 60 D CB -0.194 40.611 40.800 0.007 0.000 0.943 60 D HN 0.592 nan 8.370 nan 0.000 0.488 61 T N -3.500 111.022 114.554 -0.054 0.000 3.091 61 T HA 0.086 4.436 4.350 -0.000 0.000 0.277 61 T C -0.099 174.592 174.700 -0.015 0.000 0.996 61 T CA -0.399 61.684 62.100 -0.029 0.000 0.897 61 T CB 0.492 69.345 68.868 -0.026 0.000 1.109 61 T HN -0.194 nan 8.240 nan 0.000 0.534 62 D N 1.446 121.829 120.400 -0.029 0.000 2.689 62 D HA -0.123 4.517 4.640 -0.000 0.000 0.237 62 D C -0.219 176.100 176.300 0.031 0.000 1.148 62 D CA 0.963 54.961 54.000 -0.003 0.000 0.656 62 D CB -1.177 39.631 40.800 0.012 0.000 1.050 62 D HN 0.701 nan 8.370 nan 0.000 0.426 63 E N -0.426 119.782 120.200 0.014 0.000 2.277 63 E HA 0.703 5.053 4.350 -0.000 0.000 0.266 63 E C -0.081 176.645 176.600 0.209 0.000 0.901 63 E CA -0.756 55.740 56.400 0.161 0.000 0.782 63 E CB 1.994 31.870 29.700 0.293 0.000 1.228 63 E HN 0.212 nan 8.360 nan 0.000 0.424 64 S N 0.740 116.655 115.700 0.359 0.000 2.595 64 S HA 0.731 5.201 4.470 -0.000 0.000 0.270 64 S C -1.307 173.404 174.600 0.186 0.000 1.145 64 S CA -1.103 57.262 58.200 0.275 0.000 0.825 64 S CB 0.844 64.089 63.200 0.075 0.000 1.107 64 S HN 0.562 nan 8.310 nan 0.000 0.461 65 F N -1.362 118.523 119.950 -0.109 0.000 2.693 65 F HA 0.851 5.378 4.527 0.000 0.000 0.309 65 F C -2.071 173.657 175.800 -0.120 0.000 1.129 65 F CA -1.238 56.597 58.000 -0.275 0.000 0.948 65 F CB 1.026 39.554 39.000 -0.786 0.000 1.315 65 F HN 0.498 nan 8.300 nan 0.000 0.447 66 V N 2.218 122.153 119.914 0.036 0.000 2.409 66 V HA 0.812 4.932 4.120 -0.000 0.000 0.291 66 V C -0.208 175.980 176.094 0.156 0.000 1.020 66 V CA -0.558 61.750 62.300 0.014 0.000 0.848 66 V CB 1.146 32.983 31.823 0.023 0.000 0.990 66 V HN 1.149 nan 8.190 nan 0.000 0.430 67 A N 3.614 126.529 122.820 0.159 0.000 2.288 67 A HA 0.812 5.132 4.320 -0.000 0.000 0.320 67 A C 0.055 177.548 177.584 -0.152 0.000 1.217 67 A CA -0.378 51.680 52.037 0.036 0.000 0.840 67 A CB 0.846 19.968 19.000 0.205 0.000 1.179 67 A HN 0.716 nan 8.150 nan 0.000 0.504 68 T N 2.360 116.638 114.554 -0.460 0.000 2.829 68 T HA 0.694 5.044 4.350 -0.000 0.000 0.280 68 T C -1.054 173.029 174.700 -1.028 0.000 0.999 68 T CA 0.075 61.872 62.100 -0.506 0.000 0.983 68 T CB 0.463 69.049 68.868 -0.470 0.000 0.968 68 T HN 0.367 nan 8.240 nan 0.000 0.446 69 F N 0.799 120.465 119.950 -0.474 0.000 2.565 69 F HA 0.824 5.350 4.527 -0.001 0.000 0.313 69 F C 0.694 176.065 175.800 -0.715 0.000 1.091 69 F CA -0.596 57.082 58.000 -0.537 0.000 0.915 69 F CB 2.453 41.359 39.000 -0.156 0.000 1.208 69 F HN 0.868 nan 8.300 nan 0.000 0.453 70 G N 0.306 108.646 108.800 -0.766 0.000 2.490 70 G HA2 0.565 4.525 3.960 -0.000 0.000 0.308 70 G HA3 0.565 4.525 3.960 -0.000 0.000 0.308 70 G C -2.439 172.300 174.900 -0.269 0.000 1.286 70 G CA -0.725 44.088 45.100 -0.477 0.000 0.825 70 G HN 0.493 nan 8.290 nan 0.000 0.479 71 V N 0.597 120.539 119.914 0.047 0.000 2.483 71 V HA 0.600 4.719 4.120 -0.000 0.000 0.297 71 V C -1.012 175.225 176.094 0.238 0.000 1.027 71 V CA -0.641 61.661 62.300 0.003 0.000 0.855 71 V CB 1.462 32.939 31.823 -0.577 0.000 0.995 71 V HN 0.984 nan 8.190 nan 0.000 0.424 72 H N 4.923 124.088 119.070 0.158 0.000 2.589 72 H HA 0.475 5.030 4.556 -0.000 0.000 0.335 72 H C 0.424 175.698 175.328 -0.091 0.000 1.019 72 H CA -0.288 55.757 56.048 -0.006 0.000 1.213 72 H CB 0.822 30.487 29.762 -0.162 0.000 1.472 72 H HN 0.612 nan 8.280 nan 0.000 0.508 73 N N 4.505 122.778 118.700 -0.710 0.000 2.714 73 N HA -0.268 4.472 4.740 -0.000 0.000 0.252 73 N C -0.776 174.638 175.510 -0.160 0.000 1.014 73 N CA 1.550 54.270 53.050 -0.550 0.000 0.735 73 N CB -1.594 36.621 38.487 -0.454 0.000 0.924 73 N HN 0.864 nan 8.380 nan 0.000 0.540 74 Y N -4.034 116.245 120.300 -0.035 0.000 4.668 74 Y HA -0.350 4.200 4.550 -0.000 0.000 0.234 74 Y C 0.488 176.400 175.900 0.020 0.000 1.056 74 Y CA 1.179 59.306 58.100 0.045 0.000 2.025 74 Y CB -1.763 36.752 38.460 0.093 0.000 1.613 74 Y HN 0.265 nan 8.280 nan 0.000 0.653 75 K N 1.314 121.745 120.400 0.051 0.000 2.378 75 K HA 0.484 4.804 4.320 -0.000 0.000 0.252 75 K C -0.006 176.591 176.600 -0.006 0.000 0.931 75 K CA -1.303 55.003 56.287 0.032 0.000 0.794 75 K CB 1.704 34.239 32.500 0.058 0.000 1.181 75 K HN 0.074 nan 8.250 nan 0.000 0.425 76 R N 3.171 123.603 120.500 -0.113 0.000 2.679 76 R HA 0.175 4.515 4.340 -0.000 0.000 0.268 76 R C -0.689 175.580 176.300 -0.051 0.000 1.044 76 R CA 0.099 56.071 56.100 -0.214 0.000 1.105 76 R CB 0.336 30.270 30.300 -0.610 0.000 0.989 76 R HN 0.773 nan 8.270 nan 0.000 0.447 77 W N 1.598 122.820 121.300 -0.130 0.000 3.032 77 W HA 0.593 5.253 4.660 -0.001 0.000 0.341 77 W C -1.515 175.040 176.519 0.059 0.000 1.202 77 W CA -1.213 56.091 57.345 -0.068 0.000 1.132 77 W CB 0.656 30.050 29.460 -0.111 0.000 1.465 77 W HN 0.923 nan 8.180 nan 0.000 0.576 78 C N 0.722 120.122 119.300 0.166 0.000 3.311 78 C HA 0.800 5.260 4.460 -0.000 0.000 0.325 78 C C -1.447 173.493 174.990 -0.083 0.000 1.352 78 C CA -0.403 58.503 59.018 -0.187 0.000 1.308 78 C CB 1.633 29.334 27.740 -0.066 0.000 1.619 78 C HN 0.832 nan 8.230 nan 0.000 0.469 79 D N -0.463 119.775 120.400 -0.270 0.000 2.648 79 D HA 0.730 5.370 4.640 -0.000 0.000 0.244 79 D C -1.584 174.676 176.300 -0.067 0.000 1.244 79 D CA -0.323 53.562 54.000 -0.191 0.000 0.772 79 D CB 1.733 42.520 40.800 -0.022 0.000 1.379 79 D HN 0.784 nan 8.370 nan 0.000 0.428 80 I N 1.383 122.041 120.570 0.146 0.000 2.498 80 I HA 0.498 4.668 4.170 -0.000 0.000 0.290 80 I C -0.705 175.537 176.117 0.209 0.000 1.032 80 I CA -1.031 60.377 61.300 0.180 0.000 1.073 80 I CB 2.170 40.267 38.000 0.161 0.000 1.251 80 I HN 0.088 nan 8.210 nan 0.000 0.426 81 V N 4.377 124.381 119.914 0.151 0.000 2.495 81 V HA 0.621 4.741 4.120 -0.000 0.000 0.298 81 V C -0.038 176.102 176.094 0.076 0.000 1.031 81 V CA -0.311 62.056 62.300 0.113 0.000 0.871 81 V CB 1.767 33.639 31.823 0.081 0.000 0.988 81 V HN 0.859 nan 8.190 nan 0.000 0.432 82 T N 2.130 116.724 114.554 0.066 0.000 2.693 82 T HA 0.421 4.771 4.350 -0.000 0.000 0.278 82 T C -0.112 174.634 174.700 0.076 0.000 0.994 82 T CA -0.409 61.724 62.100 0.055 0.000 1.033 82 T CB 1.059 69.945 68.868 0.030 0.000 1.342 82 T HN 0.772 nan 8.240 nan 0.000 0.538 83 N N 1.108 119.867 118.700 0.099 0.000 2.727 83 N HA -0.123 4.616 4.740 -0.000 0.000 0.251 83 N C -0.729 174.813 175.510 0.053 0.000 1.040 83 N CA 0.419 53.518 53.050 0.082 0.000 0.712 83 N CB -1.577 36.953 38.487 0.073 0.000 0.912 83 N HN 0.523 nan 8.380 nan 0.000 0.545 84 L N 0.406 121.658 121.223 0.050 0.000 2.349 84 L HA 0.243 4.583 4.340 -0.000 0.000 0.275 84 L C 1.683 178.565 176.870 0.019 0.000 1.115 84 L CA -0.409 54.447 54.840 0.026 0.000 0.820 84 L CB 0.759 42.829 42.059 0.017 0.000 1.135 84 L HN 0.221 nan 8.230 nan 0.000 0.445 85 T N -1.619 112.939 114.554 0.008 0.000 2.788 85 T HA 0.106 4.456 4.350 -0.000 0.000 0.287 85 T C 1.029 175.728 174.700 -0.001 0.000 1.007 85 T CA -0.733 61.370 62.100 0.004 0.000 1.005 85 T CB 0.672 69.540 68.868 -0.001 0.000 1.012 85 T HN 0.485 nan 8.240 nan 0.000 0.530 86 N N 0.569 119.268 118.700 -0.003 0.000 2.364 86 N HA -0.058 4.682 4.740 -0.000 0.000 0.183 86 N C 1.401 176.904 175.510 -0.010 0.000 1.022 86 N CA 0.813 53.859 53.050 -0.007 0.000 0.883 86 N CB -0.336 38.147 38.487 -0.006 0.000 0.965 86 N HN 0.682 nan 8.380 nan 0.000 0.438 87 E N 0.266 120.460 120.200 -0.009 0.000 2.442 87 E HA 0.061 4.411 4.350 -0.000 0.000 0.195 87 E C 0.119 176.712 176.600 -0.013 0.000 1.030 87 E CA 0.235 56.629 56.400 -0.010 0.000 0.869 87 E CB 0.071 29.766 29.700 -0.009 0.000 0.857 87 E HN 0.372 nan 8.360 nan 0.000 0.505 88 Q N 1.435 121.227 119.800 -0.015 0.000 3.006 88 Q HA 0.113 4.453 4.340 -0.000 0.000 0.260 88 Q C -0.304 175.684 176.000 -0.021 0.000 1.356 88 Q CA -0.227 55.565 55.803 -0.018 0.000 1.070 88 Q CB 0.164 28.892 28.738 -0.018 0.000 1.507 88 Q HN 0.192 nan 8.270 nan 0.000 0.568 89 T N -3.178 111.364 114.554 -0.020 0.000 2.754 89 T HA 0.335 4.685 4.350 -0.000 0.000 0.286 89 T C 1.381 176.071 174.700 -0.017 0.000 0.997 89 T CA -0.141 61.942 62.100 -0.028 0.000 0.982 89 T CB 1.239 70.094 68.868 -0.023 0.000 1.027 89 T HN 0.355 nan 8.240 nan 0.000 0.529 90 A N 0.464 123.266 122.820 -0.030 0.000 1.972 90 A HA 0.031 4.351 4.320 -0.000 0.000 0.219 90 A C 2.240 179.855 177.584 0.052 0.000 1.169 90 A CA 1.507 53.545 52.037 0.001 0.000 0.635 90 A CB -1.105 17.869 19.000 -0.044 0.000 0.810 90 A HN 0.943 nan 8.150 nan 0.000 0.446 91 L N -0.230 121.019 121.223 0.044 0.000 2.042 91 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 91 L C 2.318 179.236 176.870 0.079 0.000 1.076 91 L CA 1.897 56.785 54.840 0.079 0.000 0.749 91 L CB -0.260 41.834 42.059 0.058 0.000 0.893 91 L HN 0.200 nan 8.230 nan 0.000 0.432 92 V N 0.205 120.143 119.914 0.039 0.000 2.270 92 V HA -0.287 3.833 4.120 -0.000 0.000 0.245 92 V C 2.496 178.586 176.094 -0.006 0.000 1.043 92 V CA 1.766 64.075 62.300 0.015 0.000 1.014 92 V CB -0.503 31.317 31.823 -0.005 0.000 0.645 92 V HN 0.365 nan 8.190 nan 0.000 0.447 93 I N 0.488 121.061 120.570 0.004 0.000 2.179 93 I HA -0.257 3.912 4.170 -0.000 0.000 0.242 93 I C 2.337 178.499 176.117 0.076 0.000 1.088 93 I CA 1.838 63.131 61.300 -0.011 0.000 1.357 93 I CB -1.717 36.309 38.000 0.043 0.000 1.051 93 I HN 0.489 nan 8.210 nan 0.000 0.409 94 N N 0.523 119.334 118.700 0.185 0.000 2.094 94 N HA -0.299 4.440 4.740 -0.000 0.000 0.191 94 N C 1.964 177.554 175.510 0.133 0.000 1.023 94 N CA 1.399 54.624 53.050 0.290 0.000 0.857 94 N CB 0.008 38.660 38.487 0.274 0.000 1.013 94 N HN 0.398 nan 8.380 nan 0.000 0.426 95 Q N 0.561 120.349 119.800 -0.020 0.000 2.167 95 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 95 Q C 1.331 177.150 176.000 -0.302 0.000 0.970 95 Q CA 1.148 56.782 55.803 -0.282 0.000 0.855 95 Q CB 0.146 28.873 28.738 -0.019 0.000 0.911 95 Q HN 0.450 nan 8.270 nan 0.000 0.438 96 E N -0.621 119.429 120.200 -0.249 0.000 2.338 96 E HA -0.178 4.172 4.350 -0.000 0.000 0.197 96 E C 0.908 177.210 176.600 -0.497 0.000 1.007 96 E CA 0.616 56.808 56.400 -0.347 0.000 0.849 96 E CB 0.023 29.496 29.700 -0.378 0.000 0.774 96 E HN 0.539 nan 8.360 nan 0.000 0.506 97 Y N -1.019 119.028 120.300 -0.423 0.000 2.632 97 Y HA -0.097 4.453 4.550 -0.000 0.000 0.301 97 Y C 0.136 175.344 175.900 -1.154 0.000 1.172 97 Y CA 0.457 58.111 58.100 -0.744 0.000 1.328 97 Y CB 0.157 38.172 38.460 -0.742 0.000 1.016 97 Y HN 0.054 nan 8.280 nan 0.000 0.529 98 Y N -0.933 119.148 120.300 -0.366 0.000 2.473 98 Y HA 0.551 5.101 4.550 -0.000 0.000 0.345 98 Y C 0.895 176.705 175.900 -0.150 0.000 0.932 98 Y CA -0.334 57.595 58.100 -0.285 0.000 1.124 98 Y CB 1.190 39.339 38.460 -0.519 0.000 1.162 98 Y HN 0.031 nan 8.280 nan 0.000 0.629 99 G N -0.966 107.788 108.800 -0.078 0.000 3.465 99 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.219 99 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.219 99 G C -0.756 174.089 174.900 -0.092 0.000 0.984 99 G CA -0.461 44.615 45.100 -0.040 0.000 0.864 99 G HN 0.037 nan 8.290 nan 0.000 0.485 100 V N 3.118 122.935 119.914 -0.162 0.000 2.368 100 V HA 0.304 4.424 4.120 -0.000 0.000 0.266 100 V C -0.759 175.224 176.094 -0.185 0.000 1.045 100 V CA -0.917 61.282 62.300 -0.169 0.000 0.899 100 V CB 1.542 33.239 31.823 -0.210 0.000 1.006 100 V HN 0.039 nan 8.190 nan 0.000 0.470 101 P HA -0.186 nan 4.420 nan 0.000 0.216 101 P C 1.706 178.916 177.300 -0.150 0.000 1.154 101 P CA 1.134 64.156 63.100 -0.129 0.000 0.865 101 P CB 0.243 31.889 31.700 -0.091 0.000 0.789 102 I N -1.352 119.130 120.570 -0.146 0.000 2.756 102 I HA -0.159 4.011 4.170 -0.000 0.000 0.262 102 I C 2.042 178.048 176.117 -0.186 0.000 1.225 102 I CA 1.369 62.584 61.300 -0.141 0.000 1.472 102 I CB -0.218 37.715 38.000 -0.112 0.000 1.094 102 I HN -0.173 nan 8.210 nan 0.000 0.454 103 R N -0.424 119.914 120.500 -0.269 0.000 2.123 103 R HA 0.039 4.379 4.340 -0.000 0.000 0.209 103 R C 1.712 177.846 176.300 -0.277 0.000 1.078 103 R CA 0.745 56.622 56.100 -0.371 0.000 1.028 103 R CB -0.606 29.228 30.300 -0.778 0.000 0.939 103 R HN 0.275 nan 8.270 nan 0.000 0.463 104 D N 2.041 122.251 120.400 -0.318 0.000 2.133 104 D HA -0.221 4.419 4.640 -0.000 0.000 0.192 104 D C 1.969 178.048 176.300 -0.369 0.000 1.001 104 D CA 1.948 55.732 54.000 -0.359 0.000 0.844 104 D CB -0.152 40.492 40.800 -0.261 0.000 0.944 104 D HN 0.325 nan 8.370 nan 0.000 0.447 105 Q N 0.778 120.420 119.800 -0.263 0.000 2.170 105 Q HA -0.002 4.338 4.340 -0.000 0.000 0.203 105 Q C 1.985 177.832 176.000 -0.255 0.000 0.976 105 Q CA 1.880 57.545 55.803 -0.229 0.000 0.858 105 Q CB -0.600 28.047 28.738 -0.151 0.000 0.907 105 Q HN 0.202 nan 8.270 nan 0.000 0.433 106 A N 1.324 123.997 122.820 -0.245 0.000 1.898 106 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 106 A C 2.265 179.624 177.584 -0.374 0.000 1.181 106 A CA 1.522 53.418 52.037 -0.235 0.000 0.620 106 A CB -0.655 18.265 19.000 -0.133 0.000 0.819 106 A HN 0.427 nan 8.150 nan 0.000 0.442 107 R N 0.039 120.108 120.500 -0.718 0.000 2.073 107 R HA -0.170 4.170 4.340 -0.000 0.000 0.234 107 R C 1.863 177.557 176.300 -1.011 0.000 1.134 107 R CA 1.890 57.109 56.100 -1.468 0.000 0.952 107 R CB -0.365 28.759 30.300 -1.959 0.000 0.850 107 R HN 0.631 nan 8.270 nan 0.000 0.433 108 E N -0.024 119.690 120.200 -0.811 0.000 2.265 108 E HA -0.151 4.199 4.350 -0.000 0.000 0.196 108 E C 1.466 177.909 176.600 -0.262 0.000 0.996 108 E CA 1.099 57.123 56.400 -0.628 0.000 0.832 108 E CB -0.112 29.335 29.700 -0.422 0.000 0.756 108 E HN 0.558 nan 8.360 nan 0.000 0.491 109 N N 0.755 119.322 118.700 -0.220 0.000 2.381 109 N HA -0.121 4.619 4.740 -0.000 0.000 0.182 109 N C -0.331 175.167 175.510 -0.020 0.000 1.025 109 N CA 0.115 53.110 53.050 -0.091 0.000 0.888 109 N CB 0.086 38.524 38.487 -0.082 0.000 0.965 109 N HN 0.070 nan 8.380 nan 0.000 0.438 110 Q N 0.271 120.071 119.800 -0.001 0.000 2.439 110 Q HA -0.178 4.162 4.340 -0.000 0.000 0.325 110 Q C -0.980 175.067 176.000 0.078 0.000 1.372 110 Q CA 0.194 56.054 55.803 0.095 0.000 0.909 110 Q CB -1.659 27.134 28.738 0.091 0.000 1.167 110 Q HN 0.483 nan 8.270 nan 0.000 0.418 111 L N 0.148 121.435 121.223 0.105 0.000 2.416 111 L HA 0.095 4.435 4.340 -0.000 0.000 0.272 111 L C 1.905 178.852 176.870 0.128 0.000 1.161 111 L CA 0.610 55.517 54.840 0.111 0.000 0.845 111 L CB 0.577 42.715 42.059 0.132 0.000 1.119 111 L HN 0.403 nan 8.230 nan 0.000 0.464 112 T N -2.793 111.836 114.554 0.124 0.000 3.067 112 T HA 0.052 4.402 4.350 -0.000 0.000 0.257 112 T C 0.584 175.487 174.700 0.338 0.000 1.105 112 T CA 0.328 62.539 62.100 0.184 0.000 1.104 112 T CB 0.041 68.975 68.868 0.109 0.000 0.925 112 T HN 0.620 nan 8.240 nan 0.000 0.498 113 S N -0.389 115.459 115.700 0.247 0.000 2.537 113 S HA 0.660 5.130 4.470 -0.000 0.000 0.270 113 S C -1.808 172.942 174.600 0.249 0.000 1.142 113 S CA -0.996 57.333 58.200 0.215 0.000 0.870 113 S CB 2.143 65.424 63.200 0.135 0.000 1.112 113 S HN 0.344 nan 8.310 nan 0.000 0.466 114 Y N 1.991 122.318 120.300 0.044 0.000 2.519 114 Y HA 0.637 5.187 4.550 -0.000 0.000 0.336 114 Y C -1.595 174.300 175.900 -0.008 0.000 1.089 114 Y CA -0.569 57.543 58.100 0.019 0.000 1.025 114 Y CB 1.790 40.262 38.460 0.021 0.000 1.318 114 Y HN 1.170 nan 8.280 nan 0.000 0.452 115 N N 3.077 121.346 118.700 -0.718 0.000 2.277 115 N HA 0.738 5.478 4.740 -0.000 0.000 0.286 115 N C -2.447 172.632 175.510 -0.719 0.000 1.140 115 N CA -0.740 51.979 53.050 -0.552 0.000 0.799 115 N CB 2.666 40.982 38.487 -0.284 0.000 1.596 115 N HN 0.535 nan 8.380 nan 0.000 0.473 116 V N -0.484 119.203 119.914 -0.377 0.000 3.178 116 V HA 0.910 5.030 4.120 -0.000 0.000 0.302 116 V C -1.306 174.760 176.094 -0.046 0.000 1.262 116 V CA -0.572 61.608 62.300 -0.200 0.000 1.030 116 V CB 1.966 33.745 31.823 -0.073 0.000 1.074 116 V HN 1.192 nan 8.190 nan 0.000 0.438 117 A N 3.101 125.915 122.820 -0.010 0.000 2.374 117 A HA 0.875 5.195 4.320 -0.000 0.000 0.317 117 A C -0.477 177.174 177.584 0.111 0.000 1.094 117 A CA -0.638 51.401 52.037 0.003 0.000 0.765 117 A CB 1.327 20.292 19.000 -0.058 0.000 1.268 117 A HN 1.113 nan 8.150 nan 0.000 0.438 118 N N 0.698 119.505 118.700 0.178 0.000 2.405 118 N HA 0.449 5.189 4.740 -0.000 0.000 0.269 118 N C 0.956 176.529 175.510 0.105 0.000 1.249 118 N CA 0.048 53.217 53.050 0.198 0.000 0.974 118 N CB 0.431 39.116 38.487 0.329 0.000 1.204 118 N HN 0.603 nan 8.380 nan 0.000 0.565 119 A N -0.507 122.372 122.820 0.098 0.000 2.070 119 A HA -0.129 4.190 4.320 -0.000 0.000 0.220 119 A C 1.684 179.299 177.584 0.052 0.000 1.159 119 A CA 1.201 53.276 52.037 0.063 0.000 0.656 119 A CB -0.650 18.385 19.000 0.059 0.000 0.800 119 A HN 0.731 nan 8.150 nan 0.000 0.453 120 K N -1.769 118.671 120.400 0.067 0.000 2.426 120 K HA 0.215 4.534 4.320 -0.000 0.000 0.193 120 K C 1.083 177.694 176.600 0.019 0.000 1.028 120 K CA 0.493 56.809 56.287 0.049 0.000 1.047 120 K CB 0.032 32.574 32.500 0.071 0.000 0.821 120 K HN 0.632 nan 8.250 nan 0.000 0.513 121 G N 1.934 110.737 108.800 0.005 0.000 2.175 121 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.244 121 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.244 121 G C -0.072 174.771 174.900 -0.095 0.000 0.982 121 G CA -0.224 44.855 45.100 -0.035 0.000 0.641 121 G HN 0.293 nan 8.290 nan 0.000 0.527 122 R N 0.982 121.409 120.500 -0.121 0.000 2.347 122 R HA 0.431 4.771 4.340 -0.000 0.000 0.304 122 R C 0.482 176.434 176.300 -0.579 0.000 1.072 122 R CA -0.453 55.458 56.100 -0.315 0.000 0.980 122 R CB 0.286 30.410 30.300 -0.293 0.000 0.986 122 R HN 0.289 nan 8.270 nan 0.000 0.448 123 R N 3.888 124.027 120.500 -0.601 0.000 2.404 123 R HA 0.299 4.639 4.340 -0.000 0.000 0.291 123 R C -0.860 174.884 176.300 -0.927 0.000 1.025 123 R CA -0.202 55.553 56.100 -0.575 0.000 0.991 123 R CB 0.925 31.027 30.300 -0.329 0.000 1.053 123 R HN 0.389 nan 8.270 nan 0.000 0.479 124 F N 0.220 119.967 119.950 -0.338 0.000 2.540 124 F HA 0.623 5.150 4.527 0.000 0.000 0.317 124 F C -0.010 175.573 175.800 -0.362 0.000 1.104 124 F CA -0.899 56.813 58.000 -0.480 0.000 0.913 124 F CB 2.203 40.748 39.000 -0.758 0.000 1.170 124 F HN 0.502 nan 8.300 nan 0.000 0.450 125 A N 3.230 125.963 122.820 -0.144 0.000 2.449 125 A HA 0.894 5.214 4.320 -0.000 0.000 0.302 125 A C -1.336 176.217 177.584 -0.051 0.000 1.048 125 A CA -0.625 51.347 52.037 -0.108 0.000 0.708 125 A CB 1.247 20.178 19.000 -0.115 0.000 1.274 125 A HN 0.735 nan 8.150 nan 0.000 0.410 126 I N 1.527 122.095 120.570 -0.003 0.000 2.406 126 I HA 0.390 4.560 4.170 -0.000 0.000 0.290 126 I C -0.424 175.720 176.117 0.046 0.000 0.999 126 I CA -0.270 61.047 61.300 0.029 0.000 1.124 126 I CB 2.041 40.040 38.000 -0.002 0.000 1.289 126 I HN 0.826 nan 8.210 nan 0.000 0.441 127 E N 5.932 126.148 120.200 0.028 0.000 2.244 127 E HA 0.367 4.717 4.350 -0.000 0.000 0.260 127 E C -1.620 175.014 176.600 0.055 0.000 0.884 127 E CA -0.830 55.609 56.400 0.065 0.000 0.777 127 E CB 1.240 30.965 29.700 0.041 0.000 1.197 127 E HN 0.356 nan 8.360 nan 0.000 0.416 128 Y N 2.129 122.492 120.300 0.105 0.000 2.465 128 Y HA 0.021 4.570 4.550 -0.001 0.000 0.331 128 Y C 1.824 177.770 175.900 0.076 0.000 1.102 128 Y CA 0.762 58.923 58.100 0.101 0.000 1.358 128 Y CB 1.361 39.880 38.460 0.098 0.000 1.213 128 Y HN 0.747 nan 8.280 nan 0.000 0.525 129 T N -1.511 113.162 114.554 0.198 0.000 3.040 129 T HA 0.168 4.518 4.350 -0.000 0.000 0.252 129 T C 0.158 174.941 174.700 0.138 0.000 1.064 129 T CA 0.106 62.287 62.100 0.135 0.000 1.110 129 T CB -0.023 68.902 68.868 0.095 0.000 0.921 129 T HN 0.206 nan 8.240 nan 0.000 0.480 130 V N 3.021 123.042 119.914 0.179 0.000 2.407 130 V HA 0.467 4.587 4.120 -0.000 0.000 0.291 130 V C 0.942 177.142 176.094 0.176 0.000 1.018 130 V CA -0.338 62.052 62.300 0.151 0.000 0.842 130 V CB 1.464 33.363 31.823 0.127 0.000 0.996 130 V HN 0.576 nan 8.190 nan 0.000 0.426 131 T N 0.214 114.832 114.554 0.107 0.000 3.044 131 T HA 0.387 4.737 4.350 -0.000 0.000 0.260 131 T C 0.225 174.934 174.700 0.016 0.000 1.019 131 T CA -0.059 62.060 62.100 0.032 0.000 0.921 131 T CB 0.426 69.311 68.868 0.029 0.000 1.053 131 T HN 0.543 nan 8.240 nan 0.000 0.533 132 E N -0.313 119.921 120.200 0.057 0.000 2.393 132 E HA 0.603 4.953 4.350 -0.000 0.000 0.273 132 E C 0.148 176.804 176.600 0.093 0.000 0.918 132 E CA 0.058 56.499 56.400 0.069 0.000 0.773 132 E CB 1.893 31.627 29.700 0.056 0.000 1.275 132 E HN 0.461 nan 8.360 nan 0.000 0.451 133 G N 1.647 110.513 108.800 0.110 0.000 2.698 133 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.225 133 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.225 133 G C -0.061 174.926 174.900 0.145 0.000 1.345 133 G CA -0.058 45.102 45.100 0.099 0.000 0.871 133 G HN 0.591 nan 8.290 nan 0.000 0.540 134 D N 0.609 121.043 120.400 0.058 0.000 2.194 134 D HA 0.038 4.678 4.640 -0.000 0.000 0.204 134 D C 0.977 177.345 176.300 0.112 0.000 0.964 134 D CA 0.989 54.988 54.000 -0.003 0.000 0.846 134 D CB -0.008 40.730 40.800 -0.104 0.000 0.962 134 D HN 0.328 nan 8.370 nan 0.000 0.490 135 N N 1.065 119.823 118.700 0.097 0.000 2.707 135 N HA 0.221 4.961 4.740 -0.000 0.000 0.235 135 N C -0.513 175.069 175.510 0.121 0.000 1.028 135 N CA -0.146 52.963 53.050 0.097 0.000 0.906 135 N CB 1.564 40.085 38.487 0.057 0.000 1.131 135 N HN 0.067 nan 8.380 nan 0.000 0.509 136 L N 1.171 122.490 121.223 0.160 0.000 2.399 136 L HA 0.446 4.786 4.340 -0.000 0.000 0.266 136 L C 0.623 177.605 176.870 0.185 0.000 1.114 136 L CA -0.282 54.679 54.840 0.202 0.000 0.804 136 L CB 0.867 43.084 42.059 0.262 0.000 1.146 136 L HN 0.104 nan 8.230 nan 0.000 0.451 137 K N 1.323 121.854 120.400 0.219 0.000 2.422 137 K HA 0.853 5.173 4.320 -0.000 0.000 0.251 137 K C -1.353 175.301 176.600 0.091 0.000 0.933 137 K CA -0.690 55.672 56.287 0.125 0.000 0.798 137 K CB 2.463 35.024 32.500 0.102 0.000 1.238 137 K HN 0.663 nan 8.250 nan 0.000 0.428 138 A N 2.363 125.150 122.820 -0.054 0.000 2.515 138 A HA 0.503 4.823 4.320 -0.000 0.000 0.298 138 A C -1.426 176.145 177.584 -0.023 0.000 1.059 138 A CA -0.953 50.988 52.037 -0.160 0.000 0.698 138 A CB 1.056 19.740 19.000 -0.527 0.000 1.289 138 A HN 0.859 nan 8.150 nan 0.000 0.404 139 N N 0.273 118.996 118.700 0.039 0.000 2.438 139 N HA 0.486 5.226 4.740 -0.000 0.000 0.282 139 N C -1.017 174.570 175.510 0.128 0.000 1.037 139 N CA -0.493 52.646 53.050 0.149 0.000 0.942 139 N CB 1.831 40.402 38.487 0.141 0.000 1.136 139 N HN 0.491 nan 8.380 nan 0.000 0.481 140 L N 4.201 125.522 121.223 0.163 0.000 2.276 140 L HA 0.524 4.864 4.340 -0.000 0.000 0.286 140 L C -1.285 175.634 176.870 0.082 0.000 1.024 140 L CA -0.344 54.568 54.840 0.120 0.000 0.826 140 L CB 0.428 42.573 42.059 0.144 0.000 1.211 140 L HN 0.501 nan 8.230 nan 0.000 0.422 141 I N 6.498 127.072 120.570 0.006 0.000 2.355 141 I HA 0.369 4.539 4.170 -0.000 0.000 0.288 141 I C -0.438 175.589 176.117 -0.151 0.000 0.999 141 I CA -0.399 60.885 61.300 -0.026 0.000 1.163 141 I CB 1.388 39.352 38.000 -0.060 0.000 1.316 141 I HN 0.485 nan 8.210 nan 0.000 0.454 142 I N 5.730 126.202 120.570 -0.163 0.000 2.304 142 I HA 0.364 4.533 4.170 -0.000 0.000 0.291 142 I C 1.041 176.997 176.117 -0.268 0.000 1.018 142 I CA -0.143 60.986 61.300 -0.285 0.000 1.260 142 I CB 1.179 38.999 38.000 -0.300 0.000 1.390 142 I HN 0.639 nan 8.210 nan 0.000 0.475 143 G N 0.000 108.546 108.800 -0.424 0.000 5.446 143 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 143 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 143 G CA 0.000 44.912 45.100 -0.314 0.000 0.502 143 G HN 0.000 nan 8.290 nan 0.000 0.925