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 1y2u_1_A 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 0.000 174.582 174.700 -0.197 0.000 1.109 2 T CA 0.000 62.035 62.100 -0.108 0.000 1.349 2 T CB 0.000 68.834 68.868 -0.057 0.000 0.612 3 Y N 1.842 122.143 120.300 0.003 0.000 2.420 3 Y HA 0.671 5.221 4.550 -0.000 0.000 0.334 3 Y C 1.150 177.034 175.900 -0.027 0.000 1.094 3 Y CA -0.676 57.425 58.100 0.001 0.000 1.126 3 Y CB 1.862 40.325 38.460 0.006 0.000 1.217 3 Y HN 0.668 nan 8.280 nan 0.000 0.462 4 T N 0.656 115.300 114.554 0.151 0.000 2.863 4 T HA 0.752 5.102 4.350 -0.000 0.000 0.285 4 T C -0.857 173.882 174.700 0.066 0.000 1.009 4 T CA -0.749 61.386 62.100 0.057 0.000 0.989 4 T CB 1.102 69.984 68.868 0.024 0.000 1.004 4 T HN 0.478 nan 8.240 nan 0.000 0.455 5 I N 2.495 123.056 120.570 -0.016 0.000 2.411 5 I HA 0.318 4.488 4.170 -0.000 0.000 0.284 5 I C -0.099 175.980 176.117 -0.064 0.000 1.012 5 I CA -0.772 60.524 61.300 -0.007 0.000 1.119 5 I CB 1.854 39.841 38.000 -0.022 0.000 1.261 5 I HN 0.643 nan 8.210 nan 0.000 0.448 6 S N 7.155 122.848 115.700 -0.012 0.000 2.457 6 S HA 0.611 5.081 4.470 -0.000 0.000 0.289 6 S C -0.245 174.338 174.600 -0.028 0.000 1.163 6 S CA -0.408 57.792 58.200 -0.000 0.000 1.078 6 S CB 0.990 64.204 63.200 0.024 0.000 0.987 6 S HN 0.348 nan 8.310 nan 0.000 0.482 7 I N 3.367 123.934 120.570 -0.005 0.000 2.406 7 I HA 0.407 4.577 4.170 -0.000 0.000 0.290 7 I C 0.074 176.229 176.117 0.064 0.000 0.999 7 I CA -0.525 60.755 61.300 -0.033 0.000 1.124 7 I CB 1.473 39.367 38.000 -0.177 0.000 1.289 7 I HN 0.341 nan 8.210 nan 0.000 0.441 8 R N 5.006 125.529 120.500 0.038 0.000 2.255 8 R HA 0.594 4.934 4.340 -0.000 0.000 0.326 8 R C -1.068 175.168 176.300 -0.106 0.000 0.986 8 R CA -0.713 55.357 56.100 -0.050 0.000 0.847 8 R CB 1.808 32.084 30.300 -0.040 0.000 1.111 8 R HN 0.331 nan 8.270 nan 0.000 0.452 9 V N 4.818 124.631 119.914 -0.168 0.000 2.407 9 V HA 0.242 4.362 4.120 -0.000 0.000 0.278 9 V C -0.761 175.121 176.094 -0.354 0.000 1.037 9 V CA -0.509 61.702 62.300 -0.149 0.000 0.900 9 V CB 0.601 32.400 31.823 -0.040 0.000 0.983 9 V HN 0.596 nan 8.190 nan 0.000 0.459 10 Y N 3.221 123.500 120.300 -0.035 0.000 2.328 10 Y HA 0.501 5.051 4.550 0.000 0.000 0.336 10 Y C 0.276 176.143 175.900 -0.055 0.000 0.960 10 Y CA -0.438 57.645 58.100 -0.027 0.000 1.134 10 Y CB 1.590 40.033 38.460 -0.029 0.000 1.166 10 Y HN 0.547 nan 8.280 nan 0.000 0.464 11 Q N 1.786 121.646 119.800 0.100 0.000 2.372 11 Q HA 0.212 4.552 4.340 -0.000 0.000 0.259 11 Q C 0.520 176.582 176.000 0.103 0.000 0.993 11 Q CA -0.234 55.613 55.803 0.074 0.000 0.854 11 Q CB 1.016 29.813 28.738 0.099 0.000 1.231 11 Q HN 0.911 nan 8.270 nan 0.000 0.462 12 T N -1.229 113.359 114.554 0.058 0.000 3.057 12 T HA 0.063 4.413 4.350 -0.000 0.000 0.254 12 T C 0.698 175.425 174.700 0.044 0.000 1.094 12 T CA 0.547 62.674 62.100 0.045 0.000 1.088 12 T CB 0.174 69.038 68.868 -0.007 0.000 0.934 12 T HN 0.555 nan 8.240 nan 0.000 0.497 13 T N 0.161 114.751 114.554 0.060 0.000 2.861 13 T HA 0.553 4.903 4.350 -0.000 0.000 0.287 13 T C -2.560 172.208 174.700 0.114 0.000 1.003 13 T CA -1.797 60.344 62.100 0.067 0.000 0.977 13 T CB 2.149 71.042 68.868 0.042 0.000 0.996 13 T HN -0.146 nan 8.240 nan 0.000 0.448 14 P HA 0.126 nan 4.420 nan 0.000 0.258 14 P C -0.353 177.018 177.300 0.118 0.000 1.319 14 P CA -0.073 63.098 63.100 0.119 0.000 0.785 14 P CB -0.143 31.605 31.700 0.079 0.000 1.252 15 K N 1.132 121.604 120.400 0.120 0.000 2.268 15 K HA 0.489 4.809 4.320 -0.000 0.000 0.276 15 K C 0.830 177.520 176.600 0.150 0.000 1.080 15 K CA -0.180 56.172 56.287 0.108 0.000 0.910 15 K CB 0.734 33.282 32.500 0.081 0.000 1.163 15 K HN 0.123 nan 8.250 nan 0.000 0.465 16 G N 2.501 111.378 108.800 0.128 0.000 2.829 16 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.628 16 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.628 16 G C -1.333 173.711 174.900 0.241 0.000 1.412 16 G CA -0.791 44.379 45.100 0.116 0.000 0.864 16 G HN 0.492 nan 8.290 nan 0.000 0.544 17 F N -0.017 119.915 119.950 -0.031 0.000 2.653 17 F HA 0.681 5.208 4.527 -0.000 0.000 0.327 17 F C -0.819 174.978 175.800 -0.004 0.000 1.195 17 F CA -1.584 56.453 58.000 0.062 0.000 0.993 17 F CB 1.056 40.088 39.000 0.054 0.000 1.259 17 F HN 0.447 nan 8.300 nan 0.000 0.478 18 F N 6.079 125.775 119.950 -0.424 0.000 2.411 18 F HA 0.533 5.060 4.527 -0.000 0.000 0.350 18 F C 0.423 175.951 175.800 -0.454 0.000 1.114 18 F CA -0.397 57.456 58.000 -0.245 0.000 1.135 18 F CB 0.985 39.987 39.000 0.004 0.000 1.120 18 F HN 0.454 nan 8.300 nan 0.000 0.495 19 R N 4.440 124.916 120.500 -0.041 0.000 2.711 19 R HA 0.635 4.975 4.340 -0.000 0.000 0.284 19 R C -3.217 173.066 176.300 -0.028 0.000 0.968 19 R CA -2.193 53.911 56.100 0.006 0.000 0.924 19 R CB 1.681 32.019 30.300 0.064 0.000 1.162 19 R HN 0.213 nan 8.270 nan 0.000 0.465 20 P HA -0.012 nan 4.420 nan 0.000 0.271 20 P C 0.445 177.473 177.300 -0.453 0.000 1.216 20 P CA -0.299 62.341 63.100 -0.768 0.000 0.771 20 P CB 1.405 32.800 31.700 -0.509 0.000 0.864 21 V N -0.827 118.775 119.914 -0.521 0.000 3.426 21 V HA 0.447 4.567 4.120 -0.000 0.000 0.279 21 V C 0.233 176.158 176.094 -0.282 0.000 1.544 21 V CA 0.231 62.347 62.300 -0.307 0.000 1.017 21 V CB -0.095 31.591 31.823 -0.229 0.000 0.821 21 V HN 0.540 nan 8.190 nan 0.000 0.432 22 E N 1.396 121.368 120.200 -0.381 0.000 2.400 22 E HA 0.529 4.879 4.350 -0.000 0.000 0.285 22 E C -1.534 174.825 176.600 -0.401 0.000 1.005 22 E CA -0.642 55.580 56.400 -0.297 0.000 0.816 22 E CB 2.106 31.676 29.700 -0.216 0.000 1.220 22 E HN 0.581 nan 8.360 nan 0.000 0.426 23 R N 0.998 121.301 120.500 -0.327 0.000 2.515 23 R HA 0.548 4.888 4.340 -0.000 0.000 0.291 23 R C -1.233 175.013 176.300 -0.090 0.000 1.046 23 R CA -0.759 55.055 56.100 -0.476 0.000 0.914 23 R CB 1.702 31.463 30.300 -0.898 0.000 1.191 23 R HN 0.468 nan 8.270 nan 0.000 0.435 24 T N -0.279 114.357 114.554 0.136 0.000 2.924 24 T HA 0.528 4.878 4.350 -0.000 0.000 0.291 24 T C -0.567 174.421 174.700 0.480 0.000 1.045 24 T CA -1.002 61.269 62.100 0.286 0.000 1.015 24 T CB 1.868 70.856 68.868 0.200 0.000 1.103 24 T HN 0.576 nan 8.240 nan 0.000 0.496 25 N N 0.984 119.878 118.700 0.324 0.000 2.346 25 N HA 0.185 4.925 4.740 -0.000 0.000 0.289 25 N C -1.050 174.611 175.510 0.251 0.000 1.027 25 N CA -0.523 52.675 53.050 0.247 0.000 0.864 25 N CB 2.311 40.874 38.487 0.126 0.000 1.370 25 N HN 0.747 nan 8.380 nan 0.000 0.481 26 W N 3.178 124.499 121.300 0.036 0.000 2.126 26 W HA 0.053 4.713 4.660 -0.000 0.000 0.346 26 W C 1.146 177.601 176.519 -0.107 0.000 1.279 26 W CA -0.196 57.101 57.345 -0.079 0.000 1.259 26 W CB 0.991 30.355 29.460 -0.159 0.000 1.133 26 W HN 0.605 nan 8.180 nan 0.000 0.592 27 K N 2.548 122.214 120.400 -1.224 0.000 2.400 27 K HA 0.007 4.327 4.320 -0.000 0.000 0.194 27 K C 0.319 176.627 176.600 -0.488 0.000 1.033 27 K CA 0.218 56.023 56.287 -0.803 0.000 1.021 27 K CB -0.206 31.781 32.500 -0.855 0.000 0.808 27 K HN 0.410 nan 8.250 nan 0.000 0.505 28 Y N 1.120 120.958 120.300 -0.770 0.000 2.385 28 Y HA 0.128 4.678 4.550 -0.000 0.000 0.346 28 Y C 1.127 176.947 175.900 -0.133 0.000 1.270 28 Y CA -0.406 57.505 58.100 -0.315 0.000 1.472 28 Y CB 0.528 38.925 38.460 -0.105 0.000 1.354 28 Y HN 0.265 nan 8.280 nan 0.000 0.611 29 A N 2.334 125.206 122.820 0.086 0.000 2.687 29 A HA -0.319 4.001 4.320 -0.000 0.000 0.299 29 A C 0.538 178.139 177.584 0.028 0.000 1.497 29 A CA 0.783 52.853 52.037 0.055 0.000 0.751 29 A CB -2.152 16.908 19.000 0.101 0.000 1.048 29 A HN 0.978 nan 8.150 nan 0.000 0.464 30 N N -2.938 115.758 118.700 -0.006 0.000 2.741 30 N HA -0.181 4.559 4.740 -0.000 0.000 0.251 30 N C 1.396 176.890 175.510 -0.027 0.000 1.112 30 N CA 2.195 55.233 53.050 -0.019 0.000 0.750 30 N CB -1.587 36.895 38.487 -0.008 0.000 1.119 30 N HN 2.653 nan 8.380 nan 0.000 0.561 31 G N -0.997 107.779 108.800 -0.041 0.000 2.552 31 G HA2 0.215 4.175 3.960 -0.000 0.000 0.265 31 G HA3 0.215 4.175 3.960 -0.000 0.000 0.265 31 G C 0.180 175.066 174.900 -0.024 0.000 1.234 31 G CA 0.393 45.461 45.100 -0.052 0.000 0.944 31 G HN 1.375 nan 8.290 nan 0.000 0.568 32 G N -2.872 105.908 108.800 -0.034 0.000 2.349 32 G HA2 0.865 4.825 3.960 -0.000 0.000 0.294 32 G HA3 0.865 4.825 3.960 -0.000 0.000 0.294 32 G C -0.553 174.302 174.900 -0.074 0.000 1.380 32 G CA 0.850 45.912 45.100 -0.064 0.000 0.811 32 G HN 2.519 nan 8.290 nan 0.000 0.519 33 T N -2.943 111.532 114.554 -0.132 0.000 2.883 33 T HA 0.697 5.047 4.350 -0.000 0.000 0.296 33 T C -1.649 172.935 174.700 -0.193 0.000 1.117 33 T CA -0.715 61.340 62.100 -0.076 0.000 1.006 33 T CB 2.183 71.043 68.868 -0.012 0.000 1.191 33 T HN 0.614 nan 8.240 nan 0.000 0.508 34 W N 0.816 122.137 121.300 0.036 0.000 2.475 34 W HA 0.589 5.249 4.660 -0.000 0.000 0.317 34 W C -0.447 176.096 176.519 0.040 0.000 1.046 34 W CA -0.342 57.030 57.345 0.045 0.000 1.215 34 W CB 1.582 31.076 29.460 0.056 0.000 1.335 34 W HN 0.614 nan 8.180 nan 0.000 0.471 35 D N 2.182 122.758 120.400 0.293 0.000 2.575 35 D HA 0.192 4.832 4.640 -0.000 0.000 0.236 35 D C -0.948 175.440 176.300 0.148 0.000 1.075 35 D CA -0.704 53.398 54.000 0.169 0.000 0.860 35 D CB 2.246 43.096 40.800 0.083 0.000 1.475 35 D HN 0.362 nan 8.370 nan 0.000 0.474 36 E N 0.690 120.920 120.200 0.049 0.000 2.167 36 E HA 0.414 4.764 4.350 -0.000 0.000 0.284 36 E C -0.846 175.725 176.600 -0.049 0.000 1.016 36 E CA -0.536 55.824 56.400 -0.068 0.000 0.817 36 E CB 1.826 31.448 29.700 -0.129 0.000 1.080 36 E HN 0.034 nan 8.360 nan 0.000 0.397 37 V N 4.658 124.535 119.914 -0.061 0.000 2.488 37 V HA 0.246 4.366 4.120 -0.000 0.000 0.293 37 V C 0.068 176.132 176.094 -0.051 0.000 1.027 37 V CA -0.832 61.446 62.300 -0.037 0.000 0.862 37 V CB 1.279 33.096 31.823 -0.009 0.000 1.008 37 V HN 0.801 nan 8.190 nan 0.000 0.428 38 R N 3.308 123.781 120.500 -0.047 0.000 3.416 38 R HA -0.226 4.114 4.340 -0.000 0.000 0.263 38 R C 1.207 177.469 176.300 -0.063 0.000 1.053 38 R CA 0.752 56.827 56.100 -0.042 0.000 0.705 38 R CB -1.564 28.722 30.300 -0.023 0.000 1.124 38 R HN 1.673 nan 8.270 nan 0.000 0.444 39 G N -0.890 107.851 108.800 -0.099 0.000 2.179 39 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.260 39 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.260 39 G C -0.051 174.736 174.900 -0.190 0.000 0.977 39 G CA 0.720 45.739 45.100 -0.134 0.000 0.641 39 G HN 0.529 nan 8.290 nan 0.000 0.533 40 E N -0.943 119.152 120.200 -0.175 0.000 2.235 40 E HA 0.593 4.943 4.350 -0.000 0.000 0.265 40 E C -1.030 175.456 176.600 -0.190 0.000 0.940 40 E CA -1.041 55.276 56.400 -0.137 0.000 0.819 40 E CB 1.227 30.906 29.700 -0.035 0.000 1.206 40 E HN 0.240 nan 8.360 nan 0.000 0.409 41 Y N 0.446 120.779 120.300 0.054 0.000 2.341 41 Y HA 0.276 4.826 4.550 -0.000 0.000 0.340 41 Y C -0.161 175.873 175.900 0.223 0.000 0.997 41 Y CA -0.674 57.517 58.100 0.151 0.000 1.149 41 Y CB 1.087 39.605 38.460 0.096 0.000 1.171 41 Y HN 0.141 nan 8.280 nan 0.000 0.494 42 V N 5.892 126.021 119.914 0.358 0.000 2.357 42 V HA 0.232 4.352 4.120 -0.000 0.000 0.284 42 V C -0.653 175.415 176.094 -0.043 0.000 1.018 42 V CA -0.812 61.568 62.300 0.133 0.000 0.841 42 V CB 1.397 33.253 31.823 0.055 0.000 0.991 42 V HN 0.504 nan 8.190 nan 0.000 0.437 43 L N 5.745 126.721 121.223 -0.411 0.000 2.260 43 L HA 0.616 4.956 4.340 -0.000 0.000 0.289 43 L C 0.263 176.899 176.870 -0.389 0.000 1.057 43 L CA 0.848 55.166 54.840 -0.869 0.000 0.811 43 L CB 1.266 42.576 42.059 -1.248 0.000 1.184 43 L HN 0.683 nan 8.230 nan 0.000 0.429 44 T N 6.836 121.211 114.554 -0.298 0.000 2.794 44 T HA 0.643 4.993 4.350 -0.000 0.000 0.280 44 T C -0.195 174.440 174.700 -0.109 0.000 0.987 44 T CA -0.312 61.709 62.100 -0.131 0.000 0.993 44 T CB 0.979 69.801 68.868 -0.076 0.000 0.939 44 T HN 0.566 nan 8.240 nan 0.000 0.449 45 M N 1.459 121.050 119.600 -0.015 0.000 2.464 45 M HA 0.453 4.933 4.480 -0.000 0.000 0.308 45 M C 1.224 177.570 176.300 0.078 0.000 1.127 45 M CA -0.880 54.437 55.300 0.027 0.000 0.913 45 M CB 2.151 34.785 32.600 0.057 0.000 1.689 45 M HN 0.748 nan 8.290 nan 0.000 0.445 46 G N 0.842 109.676 108.800 0.056 0.000 3.026 46 G HA2 0.472 4.432 3.960 -0.000 0.000 0.208 46 G HA3 0.472 4.432 3.960 -0.000 0.000 0.208 46 G C 0.381 175.325 174.900 0.073 0.000 1.169 46 G CA 0.513 45.641 45.100 0.046 0.000 0.788 46 G HN 0.955 nan 8.290 nan 0.000 0.533 47 G N -1.223 107.666 108.800 0.149 0.000 2.327 47 G HA2 0.372 4.332 3.960 -0.000 0.000 0.291 47 G HA3 0.372 4.332 3.960 -0.000 0.000 0.291 47 G C -0.966 174.092 174.900 0.263 0.000 1.290 47 G CA 0.044 45.257 45.100 0.189 0.000 0.857 47 G HN 0.481 nan 8.290 nan 0.000 0.520 48 S N -0.899 114.887 115.700 0.143 0.000 2.565 48 S HA 0.560 5.030 4.470 -0.000 0.000 0.274 48 S C 1.249 175.835 174.600 -0.024 0.000 1.309 48 S CA 1.349 59.496 58.200 -0.087 0.000 1.043 48 S CB 0.712 63.549 63.200 -0.606 0.000 0.939 48 S HN 2.614 nan 8.310 nan 0.000 0.504 49 G N 2.178 111.038 108.800 0.100 0.000 2.183 49 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.168 49 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.168 49 G C 0.159 175.364 174.900 0.509 0.000 1.008 49 G CA 0.164 45.442 45.100 0.297 0.000 0.677 49 G HN 1.009 nan 8.290 nan 0.000 0.498 50 T N -0.563 114.240 114.554 0.416 0.000 2.724 50 T HA 0.892 5.242 4.350 -0.000 0.000 0.274 50 T C -0.114 174.855 174.700 0.447 0.000 0.984 50 T CA 1.065 63.453 62.100 0.479 0.000 1.024 50 T CB 1.792 70.835 68.868 0.292 0.000 1.320 50 T HN 1.666 nan 8.240 nan 0.000 0.555 51 S N -1.213 114.720 115.700 0.388 0.000 2.636 51 S HA 0.779 5.249 4.470 -0.000 0.000 0.266 51 S C -0.642 174.079 174.600 0.203 0.000 1.147 51 S CA -0.412 57.921 58.200 0.223 0.000 0.815 51 S CB 1.095 64.476 63.200 0.301 0.000 1.119 51 S HN 1.266 nan 8.310 nan 0.000 0.470 52 G N -0.104 108.792 108.800 0.161 0.000 2.659 52 G HA2 0.663 4.623 3.960 -0.000 0.000 0.296 52 G HA3 0.663 4.623 3.960 -0.000 0.000 0.296 52 G C -1.379 173.867 174.900 0.578 0.000 1.369 52 G CA -0.678 44.647 45.100 0.376 0.000 0.937 52 G HN 0.875 nan 8.290 nan 0.000 0.485 53 S N -0.582 115.464 115.700 0.577 0.000 2.536 53 S HA 0.734 5.204 4.470 -0.000 0.000 0.298 53 S C -0.663 173.966 174.600 0.049 0.000 1.083 53 S CA -0.541 57.852 58.200 0.322 0.000 0.995 53 S CB 1.557 64.872 63.200 0.191 0.000 1.058 53 S HN 0.511 nan 8.310 nan 0.000 0.488 54 L N 2.062 123.255 121.223 -0.050 0.000 2.362 54 L HA 0.621 4.961 4.340 -0.000 0.000 0.275 54 L C -0.078 176.623 176.870 -0.282 0.000 0.998 54 L CA -0.650 53.974 54.840 -0.361 0.000 0.820 54 L CB 1.754 43.569 42.059 -0.406 0.000 1.270 54 L HN 0.475 nan 8.230 nan 0.000 0.415 55 R N 2.049 122.267 120.500 -0.470 0.000 2.460 55 R HA 0.680 5.020 4.340 -0.000 0.000 0.303 55 R C -1.654 174.201 176.300 -0.743 0.000 0.968 55 R CA -0.402 55.420 56.100 -0.462 0.000 0.889 55 R CB 1.175 31.291 30.300 -0.308 0.000 1.123 55 R HN 0.365 nan 8.270 nan 0.000 0.455 56 F N 2.681 122.183 119.950 -0.747 0.000 2.532 56 F HA 0.510 5.037 4.527 0.000 0.000 0.321 56 F C -0.504 175.116 175.800 -0.299 0.000 1.089 56 F CA -0.781 56.882 58.000 -0.561 0.000 0.926 56 F CB 2.311 40.874 39.000 -0.728 0.000 1.168 56 F HN 0.076 nan 8.300 nan 0.000 0.459 57 V N 1.526 121.450 119.914 0.016 0.000 2.638 57 V HA 0.442 4.562 4.120 -0.000 0.000 0.306 57 V C -0.748 175.240 176.094 -0.176 0.000 1.052 57 V CA -0.807 61.465 62.300 -0.045 0.000 0.885 57 V CB 2.064 33.837 31.823 -0.083 0.000 0.999 57 V HN 0.720 nan 8.190 nan 0.000 0.424 58 S N 2.139 117.572 115.700 -0.445 0.000 2.528 58 S HA 0.229 4.699 4.470 -0.000 0.000 0.303 58 S C 1.255 175.706 174.600 -0.249 0.000 1.123 58 S CA 0.054 57.917 58.200 -0.561 0.000 1.138 58 S CB 0.858 63.304 63.200 -1.257 0.000 0.984 58 S HN 1.013 nan 8.310 nan 0.000 0.474 59 S N 3.214 118.845 115.700 -0.116 0.000 2.453 59 S HA -0.071 4.399 4.470 -0.000 0.000 0.231 59 S C 1.129 175.706 174.600 -0.039 0.000 1.005 59 S CA 0.805 58.971 58.200 -0.057 0.000 0.949 59 S CB -0.357 62.828 63.200 -0.024 0.000 0.774 59 S HN 0.669 nan 8.310 nan 0.000 0.510 60 D N 2.288 122.668 120.400 -0.034 0.000 2.149 60 D HA -0.056 4.584 4.640 -0.000 0.000 0.198 60 D C 1.843 178.131 176.300 -0.020 0.000 0.990 60 D CA 2.009 56.001 54.000 -0.013 0.000 0.839 60 D CB -0.296 40.511 40.800 0.012 0.000 0.948 60 D HN 0.762 nan 8.370 nan 0.000 0.460 61 T N -3.438 111.086 114.554 -0.049 0.000 3.091 61 T HA 0.151 4.501 4.350 -0.000 0.000 0.277 61 T C 0.181 174.873 174.700 -0.014 0.000 0.996 61 T CA 0.090 62.176 62.100 -0.023 0.000 0.897 61 T CB 0.394 69.254 68.868 -0.012 0.000 1.109 61 T HN -0.111 nan 8.240 nan 0.000 0.534 62 D N 1.312 121.693 120.400 -0.032 0.000 2.697 62 D HA -0.166 4.474 4.640 -0.000 0.000 0.235 62 D C -0.420 175.892 176.300 0.021 0.000 1.167 62 D CA 0.922 54.916 54.000 -0.011 0.000 0.656 62 D CB -1.168 39.636 40.800 0.007 0.000 1.025 62 D HN 0.773 nan 8.370 nan 0.000 0.419 63 E N -0.406 119.792 120.200 -0.004 0.000 2.299 63 E HA 0.768 5.118 4.350 -0.000 0.000 0.265 63 E C -0.414 176.278 176.600 0.152 0.000 0.911 63 E CA -0.651 55.830 56.400 0.135 0.000 0.789 63 E CB 1.893 31.760 29.700 0.279 0.000 1.246 63 E HN 0.264 nan 8.360 nan 0.000 0.427 64 S N 0.680 116.563 115.700 0.305 0.000 2.587 64 S HA 0.751 5.221 4.470 -0.000 0.000 0.269 64 S C -1.342 173.366 174.600 0.180 0.000 1.154 64 S CA -1.082 57.252 58.200 0.224 0.000 0.824 64 S CB 0.905 64.132 63.200 0.045 0.000 1.118 64 S HN 0.557 nan 8.310 nan 0.000 0.462 65 F N -1.445 118.449 119.950 -0.093 0.000 2.693 65 F HA 0.834 5.361 4.527 0.000 0.000 0.309 65 F C -2.101 173.632 175.800 -0.112 0.000 1.129 65 F CA -1.204 56.644 58.000 -0.254 0.000 0.948 65 F CB 0.989 39.533 39.000 -0.761 0.000 1.315 65 F HN 0.500 nan 8.300 nan 0.000 0.447 66 V N 2.386 122.340 119.914 0.067 0.000 2.409 66 V HA 0.813 4.933 4.120 -0.000 0.000 0.291 66 V C -0.179 176.017 176.094 0.172 0.000 1.020 66 V CA -0.518 61.806 62.300 0.040 0.000 0.848 66 V CB 1.189 33.033 31.823 0.034 0.000 0.990 66 V HN 1.156 nan 8.190 nan 0.000 0.430 67 A N 3.741 126.669 122.820 0.180 0.000 2.288 67 A HA 0.814 5.134 4.320 -0.000 0.000 0.320 67 A C 0.060 177.552 177.584 -0.153 0.000 1.217 67 A CA -0.375 51.678 52.037 0.028 0.000 0.840 67 A CB 0.837 19.946 19.000 0.182 0.000 1.179 67 A HN 0.715 nan 8.150 nan 0.000 0.504 68 T N 2.300 116.574 114.554 -0.466 0.000 2.829 68 T HA 0.698 5.048 4.350 -0.000 0.000 0.280 68 T C -1.055 173.048 174.700 -0.996 0.000 0.999 68 T CA 0.064 61.871 62.100 -0.488 0.000 0.983 68 T CB 0.494 69.089 68.868 -0.456 0.000 0.968 68 T HN 0.366 nan 8.240 nan 0.000 0.446 69 F N 0.742 120.412 119.950 -0.467 0.000 2.565 69 F HA 0.818 5.345 4.527 -0.000 0.000 0.313 69 F C 0.667 176.020 175.800 -0.745 0.000 1.091 69 F CA -0.646 57.035 58.000 -0.532 0.000 0.915 69 F CB 2.439 41.348 39.000 -0.151 0.000 1.208 69 F HN 0.865 nan 8.300 nan 0.000 0.453 70 G N 0.324 108.622 108.800 -0.837 0.000 2.554 70 G HA2 0.590 4.550 3.960 -0.000 0.000 0.306 70 G HA3 0.590 4.550 3.960 -0.000 0.000 0.306 70 G C -2.438 172.236 174.900 -0.376 0.000 1.320 70 G CA -0.758 43.979 45.100 -0.604 0.000 0.800 70 G HN 0.492 nan 8.290 nan 0.000 0.481 71 V N 0.560 120.461 119.914 -0.020 0.000 2.531 71 V HA 0.583 4.703 4.120 -0.000 0.000 0.301 71 V C -1.045 175.210 176.094 0.268 0.000 1.034 71 V CA -0.666 61.619 62.300 -0.025 0.000 0.865 71 V CB 1.492 32.961 31.823 -0.590 0.000 0.995 71 V HN 0.968 nan 8.190 nan 0.000 0.424 72 H N 5.057 124.253 119.070 0.210 0.000 2.589 72 H HA 0.467 5.023 4.556 -0.000 0.000 0.335 72 H C 0.430 175.764 175.328 0.010 0.000 1.019 72 H CA -0.350 55.746 56.048 0.080 0.000 1.213 72 H CB 0.791 30.513 29.762 -0.067 0.000 1.472 72 H HN 0.625 nan 8.280 nan 0.000 0.508 73 N N 4.734 123.135 118.700 -0.497 0.000 2.705 73 N HA -0.269 4.471 4.740 -0.000 0.000 0.255 73 N C -0.681 174.841 175.510 0.020 0.000 1.008 73 N CA 1.518 54.385 53.050 -0.306 0.000 0.742 73 N CB -1.493 36.772 38.487 -0.371 0.000 0.906 73 N HN 0.874 nan 8.380 nan 0.000 0.541 74 Y N -3.859 116.437 120.300 -0.006 0.000 4.798 74 Y HA -0.348 4.202 4.550 -0.000 0.000 0.237 74 Y C 0.534 176.449 175.900 0.025 0.000 1.017 74 Y CA 1.332 59.473 58.100 0.068 0.000 2.010 74 Y CB -1.619 36.904 38.460 0.104 0.000 1.582 74 Y HN 0.274 nan 8.280 nan 0.000 0.621 75 K N 1.306 121.747 120.400 0.068 0.000 2.345 75 K HA 0.458 4.778 4.320 -0.000 0.000 0.255 75 K C 0.042 176.641 176.600 -0.001 0.000 0.934 75 K CA -1.257 55.052 56.287 0.037 0.000 0.801 75 K CB 1.410 33.947 32.500 0.062 0.000 1.137 75 K HN 0.057 nan 8.250 nan 0.000 0.424 76 R N 3.405 123.831 120.500 -0.124 0.000 2.734 76 R HA 0.195 4.535 4.340 -0.000 0.000 0.266 76 R C -0.699 175.569 176.300 -0.053 0.000 1.044 76 R CA 0.057 56.019 56.100 -0.230 0.000 1.128 76 R CB 0.330 30.258 30.300 -0.620 0.000 1.010 76 R HN 0.785 nan 8.270 nan 0.000 0.461 77 W N 1.222 122.440 121.300 -0.137 0.000 3.047 77 W HA 0.597 5.257 4.660 -0.000 0.000 0.341 77 W C -1.546 174.991 176.519 0.031 0.000 1.225 77 W CA -1.225 56.074 57.345 -0.076 0.000 1.150 77 W CB 0.648 30.041 29.460 -0.112 0.000 1.470 77 W HN 0.922 nan 8.180 nan 0.000 0.578 78 C N 0.647 120.040 119.300 0.155 0.000 3.285 78 C HA 0.764 5.224 4.460 -0.000 0.000 0.325 78 C C -1.455 173.440 174.990 -0.157 0.000 1.304 78 C CA -0.411 58.484 59.018 -0.205 0.000 1.319 78 C CB 1.541 29.236 27.740 -0.075 0.000 1.640 78 C HN 0.816 nan 8.230 nan 0.000 0.477 79 D N -0.264 119.913 120.400 -0.373 0.000 2.609 79 D HA 0.761 5.400 4.640 -0.000 0.000 0.239 79 D C -1.475 174.692 176.300 -0.222 0.000 1.229 79 D CA -0.385 53.370 54.000 -0.409 0.000 0.808 79 D CB 1.827 42.516 40.800 -0.186 0.000 1.448 79 D HN 0.777 nan 8.370 nan 0.000 0.433 80 I N 1.436 121.989 120.570 -0.027 0.000 2.498 80 I HA 0.465 4.635 4.170 -0.000 0.000 0.290 80 I C -0.740 175.491 176.117 0.190 0.000 1.032 80 I CA -1.069 60.316 61.300 0.141 0.000 1.073 80 I CB 2.149 40.259 38.000 0.184 0.000 1.251 80 I HN 0.097 nan 8.210 nan 0.000 0.426 81 V N 4.482 124.486 119.914 0.149 0.000 2.495 81 V HA 0.567 4.686 4.120 -0.000 0.000 0.298 81 V C 0.024 176.179 176.094 0.101 0.000 1.031 81 V CA -0.306 62.068 62.300 0.122 0.000 0.871 81 V CB 1.744 33.617 31.823 0.084 0.000 0.988 81 V HN 0.865 nan 8.190 nan 0.000 0.432 82 T N 2.126 116.740 114.554 0.100 0.000 2.676 82 T HA 0.396 4.746 4.350 -0.000 0.000 0.269 82 T C 0.189 174.949 174.700 0.101 0.000 0.952 82 T CA -0.317 61.842 62.100 0.098 0.000 1.040 82 T CB 0.957 69.898 68.868 0.123 0.000 1.352 82 T HN 0.759 nan 8.240 nan 0.000 0.554 83 N N 0.820 119.593 118.700 0.122 0.000 2.721 83 N HA -0.125 4.615 4.740 -0.000 0.000 0.249 83 N C -0.473 175.074 175.510 0.062 0.000 1.072 83 N CA 0.479 53.585 53.050 0.094 0.000 0.710 83 N CB -1.793 36.742 38.487 0.080 0.000 0.993 83 N HN 0.557 nan 8.380 nan 0.000 0.547 84 L N 0.495 121.753 121.223 0.058 0.000 2.453 84 L HA 0.128 4.468 4.340 -0.000 0.000 0.272 84 L C 1.688 178.572 176.870 0.022 0.000 1.182 84 L CA -0.069 54.790 54.840 0.031 0.000 0.858 84 L CB 0.279 42.350 42.059 0.020 0.000 1.120 84 L HN 0.199 nan 8.230 nan 0.000 0.474 85 T N -1.280 113.281 114.554 0.011 0.000 2.788 85 T HA 0.097 4.447 4.350 -0.000 0.000 0.287 85 T C 0.901 175.601 174.700 -0.001 0.000 1.007 85 T CA -0.498 61.605 62.100 0.005 0.000 1.005 85 T CB 0.604 69.472 68.868 0.001 0.000 1.012 85 T HN 0.607 nan 8.240 nan 0.000 0.530 86 N N 0.131 118.829 118.700 -0.003 0.000 2.364 86 N HA -0.085 4.655 4.740 -0.000 0.000 0.183 86 N C 1.211 176.714 175.510 -0.011 0.000 1.022 86 N CA 0.671 53.716 53.050 -0.008 0.000 0.883 86 N CB -0.043 38.440 38.487 -0.007 0.000 0.965 86 N HN 0.660 nan 8.380 nan 0.000 0.438 87 E N 0.501 120.695 120.200 -0.009 0.000 2.481 87 E HA 0.027 4.377 4.350 -0.000 0.000 0.195 87 E C -0.014 176.579 176.600 -0.013 0.000 1.047 87 E CA 0.388 56.782 56.400 -0.010 0.000 0.867 87 E CB 0.259 29.954 29.700 -0.008 0.000 0.858 87 E HN 0.310 nan 8.360 nan 0.000 0.513 88 Q N 1.327 121.119 119.800 -0.014 0.000 2.963 88 Q HA 0.127 4.467 4.340 -0.000 0.000 0.262 88 Q C -0.388 175.600 176.000 -0.020 0.000 1.318 88 Q CA -0.271 55.522 55.803 -0.017 0.000 1.089 88 Q CB 0.333 29.062 28.738 -0.015 0.000 1.424 88 Q HN 0.194 nan 8.270 nan 0.000 0.560 89 T N -3.237 111.305 114.554 -0.020 0.000 2.788 89 T HA 0.340 4.690 4.350 -0.000 0.000 0.287 89 T C 1.401 176.091 174.700 -0.017 0.000 1.007 89 T CA -0.119 61.964 62.100 -0.029 0.000 1.005 89 T CB 1.293 70.145 68.868 -0.025 0.000 1.012 89 T HN 0.349 nan 8.240 nan 0.000 0.530 90 A N 0.597 123.399 122.820 -0.030 0.000 1.933 90 A HA 0.008 4.328 4.320 -0.000 0.000 0.218 90 A C 2.242 179.857 177.584 0.051 0.000 1.175 90 A CA 1.580 53.618 52.037 0.001 0.000 0.628 90 A CB -1.132 17.843 19.000 -0.043 0.000 0.814 90 A HN 0.947 nan 8.150 nan 0.000 0.444 91 L N -0.220 121.028 121.223 0.042 0.000 2.013 91 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 91 L C 2.357 179.272 176.870 0.076 0.000 1.073 91 L CA 2.008 56.894 54.840 0.076 0.000 0.753 91 L CB -0.266 41.826 42.059 0.055 0.000 0.890 91 L HN 0.218 nan 8.230 nan 0.000 0.432 92 V N 0.176 120.113 119.914 0.038 0.000 2.270 92 V HA -0.290 3.830 4.120 -0.000 0.000 0.245 92 V C 2.476 178.566 176.094 -0.006 0.000 1.043 92 V CA 1.771 64.079 62.300 0.014 0.000 1.014 92 V CB -0.483 31.337 31.823 -0.005 0.000 0.645 92 V HN 0.369 nan 8.190 nan 0.000 0.447 93 I N 0.479 121.052 120.570 0.004 0.000 2.226 93 I HA -0.257 3.912 4.170 -0.000 0.000 0.245 93 I C 2.332 178.491 176.117 0.071 0.000 1.100 93 I CA 1.834 63.128 61.300 -0.010 0.000 1.374 93 I CB -1.675 36.350 38.000 0.042 0.000 1.057 93 I HN 0.491 nan 8.210 nan 0.000 0.413 94 N N 0.595 119.401 118.700 0.177 0.000 2.061 94 N HA -0.259 4.481 4.740 -0.000 0.000 0.193 94 N C 1.837 177.434 175.510 0.146 0.000 1.030 94 N CA 1.328 54.547 53.050 0.281 0.000 0.856 94 N CB 0.075 38.720 38.487 0.265 0.000 1.023 94 N HN 0.445 nan 8.380 nan 0.000 0.424 95 Q N -0.015 119.770 119.800 -0.026 0.000 2.230 95 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 95 Q C 1.374 177.203 176.000 -0.284 0.000 0.963 95 Q CA 0.820 56.452 55.803 -0.285 0.000 0.866 95 Q CB 0.095 28.795 28.738 -0.065 0.000 0.931 95 Q HN 0.516 nan 8.270 nan 0.000 0.452 96 E N -0.075 119.966 120.200 -0.266 0.000 2.268 96 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 96 E C 0.757 177.037 176.600 -0.532 0.000 0.995 96 E CA 0.655 56.828 56.400 -0.378 0.000 0.836 96 E CB 0.027 29.474 29.700 -0.422 0.000 0.763 96 E HN 0.490 nan 8.360 nan 0.000 0.491 97 Y N -1.031 119.011 120.300 -0.430 0.000 2.553 97 Y HA -0.073 4.477 4.550 -0.000 0.000 0.303 97 Y C 0.134 175.325 175.900 -1.182 0.000 1.194 97 Y CA 0.386 58.028 58.100 -0.764 0.000 1.305 97 Y CB 0.100 38.099 38.460 -0.767 0.000 1.045 97 Y HN 0.058 nan 8.280 nan 0.000 0.514 98 Y N -0.997 119.086 120.300 -0.361 0.000 2.517 98 Y HA 0.555 5.105 4.550 -0.000 0.000 0.330 98 Y C 0.946 176.758 175.900 -0.147 0.000 0.917 98 Y CA -0.348 57.583 58.100 -0.281 0.000 1.131 98 Y CB 1.165 39.317 38.460 -0.513 0.000 1.175 98 Y HN 0.044 nan 8.280 nan 0.000 0.620 99 G N -1.028 107.721 108.800 -0.084 0.000 3.724 99 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.212 99 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.212 99 G C -0.752 174.091 174.900 -0.095 0.000 0.928 99 G CA -0.422 44.651 45.100 -0.045 0.000 0.879 99 G HN 0.006 nan 8.290 nan 0.000 0.424 100 V N 3.130 122.945 119.914 -0.165 0.000 2.385 100 V HA 0.299 4.419 4.120 -0.000 0.000 0.269 100 V C -0.795 175.191 176.094 -0.179 0.000 1.043 100 V CA -0.954 61.245 62.300 -0.169 0.000 0.906 100 V CB 1.542 33.237 31.823 -0.213 0.000 0.995 100 V HN 0.037 nan 8.190 nan 0.000 0.467 101 P HA -0.214 nan 4.420 nan 0.000 0.216 101 P C 1.713 178.929 177.300 -0.141 0.000 1.157 101 P CA 1.621 64.648 63.100 -0.122 0.000 0.880 101 P CB 0.080 31.729 31.700 -0.084 0.000 0.791 102 I N -3.625 116.864 120.570 -0.135 0.000 2.394 102 I HA -0.136 4.034 4.170 -0.000 0.000 0.251 102 I C 2.162 178.179 176.117 -0.166 0.000 1.136 102 I CA 1.450 62.674 61.300 -0.126 0.000 1.425 102 I CB -0.534 37.407 38.000 -0.098 0.000 1.079 102 I HN -0.205 nan 8.210 nan 0.000 0.425 103 R N 1.209 121.561 120.500 -0.246 0.000 2.075 103 R HA -0.058 4.282 4.340 -0.000 0.000 0.226 103 R C 1.835 177.977 176.300 -0.263 0.000 1.114 103 R CA 1.424 57.325 56.100 -0.333 0.000 0.972 103 R CB -0.666 29.204 30.300 -0.717 0.000 0.869 103 R HN 0.418 nan 8.270 nan 0.000 0.437 104 D N 1.126 121.337 120.400 -0.315 0.000 2.133 104 D HA -0.210 4.430 4.640 -0.000 0.000 0.195 104 D C 1.905 177.985 176.300 -0.365 0.000 0.997 104 D CA 1.393 55.174 54.000 -0.366 0.000 0.840 104 D CB -0.152 40.489 40.800 -0.265 0.000 0.947 104 D HN 0.093 nan 8.370 nan 0.000 0.452 105 Q N 0.562 120.212 119.800 -0.250 0.000 2.084 105 Q HA -0.046 4.294 4.340 -0.000 0.000 0.202 105 Q C 1.923 177.790 176.000 -0.222 0.000 0.978 105 Q CA 1.872 57.552 55.803 -0.204 0.000 0.844 105 Q CB -0.489 28.172 28.738 -0.129 0.000 0.898 105 Q HN 0.218 nan 8.270 nan 0.000 0.426 106 A N 0.638 123.332 122.820 -0.210 0.000 1.908 106 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 106 A C 2.158 179.543 177.584 -0.333 0.000 1.181 106 A CA 1.810 53.730 52.037 -0.196 0.000 0.627 106 A CB -0.717 18.224 19.000 -0.100 0.000 0.818 106 A HN 0.455 nan 8.150 nan 0.000 0.445 107 R N -0.089 119.994 120.500 -0.695 0.000 2.073 107 R HA -0.163 4.177 4.340 -0.000 0.000 0.234 107 R C 1.937 177.708 176.300 -0.881 0.000 1.134 107 R CA 1.839 57.103 56.100 -1.394 0.000 0.952 107 R CB -0.363 28.714 30.300 -2.038 0.000 0.850 107 R HN 0.631 nan 8.270 nan 0.000 0.433 108 E N 0.175 119.967 120.200 -0.679 0.000 2.209 108 E HA -0.157 4.193 4.350 -0.000 0.000 0.196 108 E C 1.601 178.103 176.600 -0.163 0.000 0.993 108 E CA 0.986 57.128 56.400 -0.431 0.000 0.819 108 E CB -0.047 29.471 29.700 -0.305 0.000 0.745 108 E HN 0.394 nan 8.360 nan 0.000 0.477 109 N N 0.960 119.570 118.700 -0.150 0.000 2.364 109 N HA -0.142 4.598 4.740 -0.000 0.000 0.183 109 N C -0.170 175.351 175.510 0.019 0.000 1.022 109 N CA 0.671 53.695 53.050 -0.043 0.000 0.883 109 N CB 0.004 38.473 38.487 -0.030 0.000 0.965 109 N HN 0.191 nan 8.380 nan 0.000 0.438 110 Q N -0.322 119.503 119.800 0.041 0.000 2.435 110 Q HA -0.183 4.157 4.340 -0.000 0.000 0.312 110 Q C -0.825 175.233 176.000 0.096 0.000 1.333 110 Q CA 0.230 56.105 55.803 0.120 0.000 0.883 110 Q CB -1.855 26.948 28.738 0.108 0.000 1.170 110 Q HN 0.433 nan 8.270 nan 0.000 0.443 111 L N -0.027 121.270 121.223 0.125 0.000 2.397 111 L HA 0.111 4.451 4.340 -0.000 0.000 0.271 111 L C 1.899 178.849 176.870 0.134 0.000 1.148 111 L CA 0.590 55.507 54.840 0.128 0.000 0.825 111 L CB 0.606 42.765 42.059 0.167 0.000 1.117 111 L HN 0.360 nan 8.230 nan 0.000 0.456 112 T N -3.072 111.561 114.554 0.132 0.000 3.081 112 T HA 0.084 4.434 4.350 -0.000 0.000 0.255 112 T C 0.480 175.387 174.700 0.345 0.000 1.113 112 T CA 0.261 62.477 62.100 0.193 0.000 1.082 112 T CB -0.009 68.929 68.868 0.117 0.000 0.939 112 T HN 0.623 nan 8.240 nan 0.000 0.506 113 S N -0.369 115.483 115.700 0.253 0.000 2.535 113 S HA 0.644 5.114 4.470 -0.000 0.000 0.272 113 S C -1.693 173.046 174.600 0.232 0.000 1.149 113 S CA -1.099 57.226 58.200 0.209 0.000 0.888 113 S CB 1.873 65.149 63.200 0.127 0.000 1.110 113 S HN 0.396 nan 8.310 nan 0.000 0.463 114 Y N 1.862 122.185 120.300 0.039 0.000 2.552 114 Y HA 0.654 5.204 4.550 -0.000 0.000 0.337 114 Y C -1.773 174.120 175.900 -0.012 0.000 1.094 114 Y CA -0.472 57.638 58.100 0.017 0.000 1.028 114 Y CB 1.662 40.135 38.460 0.021 0.000 1.321 114 Y HN 1.171 nan 8.280 nan 0.000 0.456 115 N N 2.660 120.830 118.700 -0.882 0.000 2.329 115 N HA 0.718 5.458 4.740 -0.000 0.000 0.282 115 N C -2.477 172.535 175.510 -0.830 0.000 1.198 115 N CA -0.774 51.887 53.050 -0.649 0.000 0.790 115 N CB 2.579 40.869 38.487 -0.329 0.000 1.579 115 N HN 0.595 nan 8.380 nan 0.000 0.475 116 V N -0.534 119.174 119.914 -0.344 0.000 3.048 116 V HA 0.869 4.989 4.120 -0.000 0.000 0.303 116 V C -1.292 174.805 176.094 0.005 0.000 1.214 116 V CA -0.551 61.670 62.300 -0.132 0.000 0.984 116 V CB 1.770 33.632 31.823 0.065 0.000 1.054 116 V HN 1.211 nan 8.190 nan 0.000 0.430 117 A N 4.076 126.898 122.820 0.002 0.000 2.325 117 A HA 0.849 5.169 4.320 -0.000 0.000 0.333 117 A C -0.218 177.431 177.584 0.108 0.000 1.155 117 A CA -0.582 51.457 52.037 0.003 0.000 0.814 117 A CB 0.978 19.942 19.000 -0.061 0.000 1.206 117 A HN 1.147 nan 8.150 nan 0.000 0.482 118 N N 0.949 119.753 118.700 0.173 0.000 2.364 118 N HA 0.397 5.137 4.740 -0.000 0.000 0.264 118 N C 0.879 176.450 175.510 0.103 0.000 1.263 118 N CA 0.059 53.226 53.050 0.196 0.000 0.959 118 N CB 0.450 39.130 38.487 0.321 0.000 1.204 118 N HN 0.565 nan 8.380 nan 0.000 0.550 119 A N -0.608 122.270 122.820 0.096 0.000 2.121 119 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 119 A C 1.567 179.182 177.584 0.052 0.000 1.154 119 A CA 0.982 53.056 52.037 0.062 0.000 0.679 119 A CB -0.602 18.432 19.000 0.057 0.000 0.795 119 A HN 0.708 nan 8.150 nan 0.000 0.458 120 K N -1.511 118.930 120.400 0.068 0.000 2.444 120 K HA 0.201 4.521 4.320 -0.000 0.000 0.193 120 K C 1.100 177.714 176.600 0.023 0.000 1.024 120 K CA 0.482 56.801 56.287 0.053 0.000 1.077 120 K CB 0.023 32.571 32.500 0.081 0.000 0.833 120 K HN 0.617 nan 8.250 nan 0.000 0.517 121 G N 2.108 110.911 108.800 0.005 0.000 2.175 121 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.244 121 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.244 121 G C -0.002 174.842 174.900 -0.093 0.000 0.982 121 G CA -0.155 44.923 45.100 -0.035 0.000 0.641 121 G HN 0.313 nan 8.290 nan 0.000 0.527 122 R N 0.633 121.060 120.500 -0.122 0.000 2.308 122 R HA 0.558 4.898 4.340 -0.000 0.000 0.305 122 R C 0.400 176.363 176.300 -0.562 0.000 1.053 122 R CA -0.586 55.332 56.100 -0.305 0.000 0.957 122 R CB 0.434 30.571 30.300 -0.272 0.000 1.022 122 R HN 0.324 nan 8.270 nan 0.000 0.461 123 R N 3.573 123.709 120.500 -0.607 0.000 2.486 123 R HA 0.352 4.692 4.340 -0.000 0.000 0.286 123 R C -1.215 174.521 176.300 -0.939 0.000 0.999 123 R CA -0.321 55.417 56.100 -0.604 0.000 0.993 123 R CB 0.776 30.878 30.300 -0.329 0.000 1.084 123 R HN 0.404 nan 8.270 nan 0.000 0.487 124 F N 1.126 120.882 119.950 -0.323 0.000 2.563 124 F HA 0.702 5.229 4.527 -0.000 0.000 0.316 124 F C -0.082 175.515 175.800 -0.337 0.000 1.076 124 F CA -0.831 56.893 58.000 -0.460 0.000 0.921 124 F CB 2.403 40.951 39.000 -0.752 0.000 1.209 124 F HN 0.530 nan 8.300 nan 0.000 0.462 125 A N 2.663 125.411 122.820 -0.121 0.000 2.486 125 A HA 0.859 5.179 4.320 -0.000 0.000 0.300 125 A C -1.361 176.199 177.584 -0.039 0.000 1.048 125 A CA -0.598 51.386 52.037 -0.088 0.000 0.696 125 A CB 1.198 20.135 19.000 -0.104 0.000 1.278 125 A HN 0.725 nan 8.150 nan 0.000 0.405 126 I N 1.252 121.829 120.570 0.012 0.000 2.377 126 I HA 0.439 4.609 4.170 -0.000 0.000 0.293 126 I C 0.047 176.187 176.117 0.038 0.000 0.987 126 I CA -0.169 61.146 61.300 0.025 0.000 1.185 126 I CB 1.831 39.813 38.000 -0.030 0.000 1.341 126 I HN 0.779 nan 8.210 nan 0.000 0.455 127 E N 6.498 126.707 120.200 0.015 0.000 2.279 127 E HA 0.267 4.617 4.350 -0.000 0.000 0.252 127 E C -1.656 174.966 176.600 0.036 0.000 0.894 127 E CA -0.677 55.753 56.400 0.050 0.000 0.785 127 E CB 1.074 30.789 29.700 0.024 0.000 1.237 127 E HN 0.430 nan 8.360 nan 0.000 0.418 128 Y N 2.575 122.938 120.300 0.104 0.000 2.496 128 Y HA -0.006 4.544 4.550 -0.000 0.000 0.334 128 Y C 1.913 177.858 175.900 0.074 0.000 1.080 128 Y CA 0.683 58.842 58.100 0.099 0.000 1.355 128 Y CB 1.272 39.789 38.460 0.094 0.000 1.193 128 Y HN 0.579 nan 8.280 nan 0.000 0.523 129 T N -1.470 113.199 114.554 0.192 0.000 3.044 129 T HA 0.140 4.490 4.350 -0.000 0.000 0.255 129 T C 0.223 175.004 174.700 0.135 0.000 1.073 129 T CA 0.145 62.324 62.100 0.132 0.000 1.125 129 T CB -0.035 68.889 68.868 0.093 0.000 0.908 129 T HN 0.206 nan 8.240 nan 0.000 0.480 130 V N 3.027 123.045 119.914 0.173 0.000 2.407 130 V HA 0.450 4.570 4.120 -0.000 0.000 0.291 130 V C 1.065 177.264 176.094 0.175 0.000 1.018 130 V CA -0.291 62.097 62.300 0.147 0.000 0.842 130 V CB 1.394 33.291 31.823 0.124 0.000 0.996 130 V HN 0.584 nan 8.190 nan 0.000 0.426 131 T N 0.315 114.933 114.554 0.108 0.000 3.023 131 T HA 0.374 4.724 4.350 -0.000 0.000 0.253 131 T C 0.298 175.002 174.700 0.007 0.000 1.038 131 T CA -0.018 62.101 62.100 0.031 0.000 0.962 131 T CB 0.276 69.162 68.868 0.031 0.000 1.018 131 T HN 0.611 nan 8.240 nan 0.000 0.521 132 E N 0.083 120.316 120.200 0.055 0.000 2.369 132 E HA 0.591 4.941 4.350 -0.000 0.000 0.270 132 E C -0.003 176.656 176.600 0.098 0.000 0.909 132 E CA -0.830 55.612 56.400 0.070 0.000 0.775 132 E CB 2.126 31.861 29.700 0.058 0.000 1.270 132 E HN 0.399 nan 8.360 nan 0.000 0.445 133 G N 1.795 110.670 108.800 0.126 0.000 2.610 133 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.304 133 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.304 133 G C 0.022 175.025 174.900 0.171 0.000 1.309 133 G CA 0.035 45.205 45.100 0.116 0.000 0.906 133 G HN 0.705 nan 8.290 nan 0.000 0.521 134 D N -0.464 119.984 120.400 0.080 0.000 2.271 134 D HA 0.014 4.654 4.640 -0.000 0.000 0.206 134 D C 0.641 177.011 176.300 0.116 0.000 0.967 134 D CA 0.714 54.731 54.000 0.029 0.000 0.867 134 D CB -0.097 40.647 40.800 -0.093 0.000 0.960 134 D HN 0.286 nan 8.370 nan 0.000 0.509 135 N N 1.000 119.760 118.700 0.100 0.000 2.816 135 N HA 0.270 5.010 4.740 -0.000 0.000 0.236 135 N C -0.513 175.067 175.510 0.117 0.000 1.076 135 N CA -0.258 52.849 53.050 0.095 0.000 0.902 135 N CB 1.518 40.039 38.487 0.057 0.000 1.149 135 N HN 0.178 nan 8.380 nan 0.000 0.506 136 L N 1.051 122.367 121.223 0.154 0.000 2.418 136 L HA 0.399 4.739 4.340 -0.000 0.000 0.265 136 L C 0.686 177.663 176.870 0.178 0.000 1.143 136 L CA -0.242 54.713 54.840 0.191 0.000 0.809 136 L CB 0.667 42.869 42.059 0.238 0.000 1.124 136 L HN 0.031 nan 8.230 nan 0.000 0.456 137 K N 1.977 122.503 120.400 0.211 0.000 2.427 137 K HA 0.836 5.156 4.320 -0.000 0.000 0.252 137 K C -1.236 175.422 176.600 0.096 0.000 0.931 137 K CA -0.647 55.715 56.287 0.124 0.000 0.793 137 K CB 2.561 35.121 32.500 0.101 0.000 1.211 137 K HN 0.665 nan 8.250 nan 0.000 0.426 138 A N 2.476 125.272 122.820 -0.041 0.000 2.539 138 A HA 0.545 4.865 4.320 -0.000 0.000 0.296 138 A C -1.172 176.408 177.584 -0.007 0.000 1.073 138 A CA -0.937 51.013 52.037 -0.146 0.000 0.700 138 A CB 1.053 19.750 19.000 -0.504 0.000 1.296 138 A HN 0.812 nan 8.150 nan 0.000 0.405 139 N N 0.268 118.997 118.700 0.049 0.000 2.438 139 N HA 0.475 5.215 4.740 -0.000 0.000 0.282 139 N C -1.063 174.530 175.510 0.137 0.000 1.037 139 N CA -0.490 52.661 53.050 0.168 0.000 0.942 139 N CB 1.803 40.378 38.487 0.147 0.000 1.136 139 N HN 0.486 nan 8.380 nan 0.000 0.481 140 L N 4.425 125.749 121.223 0.170 0.000 2.262 140 L HA 0.508 4.848 4.340 -0.000 0.000 0.288 140 L C -1.244 175.672 176.870 0.076 0.000 1.035 140 L CA -0.335 54.574 54.840 0.114 0.000 0.820 140 L CB 0.345 42.481 42.059 0.128 0.000 1.204 140 L HN 0.487 nan 8.230 nan 0.000 0.424 141 I N 6.384 126.959 120.570 0.008 0.000 2.339 141 I HA 0.358 4.528 4.170 -0.000 0.000 0.290 141 I C -0.346 175.685 176.117 -0.143 0.000 0.994 141 I CA -0.338 60.949 61.300 -0.021 0.000 1.191 141 I CB 1.262 39.226 38.000 -0.060 0.000 1.343 141 I HN 0.474 nan 8.210 nan 0.000 0.458 142 I N 5.756 126.233 120.570 -0.155 0.000 2.312 142 I HA 0.362 4.532 4.170 -0.000 0.000 0.290 142 I C 1.020 176.983 176.117 -0.257 0.000 1.008 142 I CA -0.179 60.958 61.300 -0.271 0.000 1.226 142 I CB 1.201 39.015 38.000 -0.310 0.000 1.371 142 I HN 0.652 nan 8.210 nan 0.000 0.468 143 G N 0.000 108.559 108.800 -0.401 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 44.920 45.100 -0.300 0.000 0.502 143 G HN 0.000 nan 8.290 nan 0.000 0.925