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_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 0.000 174.570 174.700 -0.216 0.000 1.109 2 T CA 0.000 62.038 62.100 -0.104 0.000 1.349 2 T CB 0.000 68.835 68.868 -0.054 0.000 0.612 3 Y N 1.467 121.776 120.300 0.016 0.000 2.468 3 Y HA 0.702 5.252 4.550 -0.001 0.000 0.342 3 Y C 0.903 176.794 175.900 -0.014 0.000 1.021 3 Y CA -0.694 57.416 58.100 0.015 0.000 1.079 3 Y CB 2.260 40.737 38.460 0.028 0.000 1.226 3 Y HN 0.782 nan 8.280 nan 0.000 0.460 4 T N 0.589 115.240 114.554 0.161 0.000 2.887 4 T HA 0.788 5.138 4.350 -0.000 0.000 0.288 4 T C -0.961 173.784 174.700 0.075 0.000 1.021 4 T CA -0.727 61.412 62.100 0.066 0.000 1.000 4 T CB 1.232 70.118 68.868 0.029 0.000 1.034 4 T HN 0.475 nan 8.240 nan 0.000 0.467 5 I N 2.300 122.868 120.570 -0.003 0.000 2.439 5 I HA 0.339 4.509 4.170 -0.000 0.000 0.283 5 I C -0.207 175.877 176.117 -0.055 0.000 1.023 5 I CA -0.801 60.501 61.300 0.003 0.000 1.100 5 I CB 2.062 40.058 38.000 -0.007 0.000 1.238 5 I HN 0.641 nan 8.210 nan 0.000 0.445 6 S N 7.092 122.785 115.700 -0.011 0.000 2.457 6 S HA 0.621 5.090 4.470 -0.000 0.000 0.289 6 S C -0.277 174.303 174.600 -0.033 0.000 1.163 6 S CA -0.416 57.783 58.200 -0.002 0.000 1.078 6 S CB 0.999 64.213 63.200 0.022 0.000 0.987 6 S HN 0.347 nan 8.310 nan 0.000 0.482 7 I N 3.376 123.937 120.570 -0.015 0.000 2.389 7 I HA 0.401 4.570 4.170 -0.000 0.000 0.288 7 I C 0.093 176.246 176.117 0.059 0.000 0.999 7 I CA -0.500 60.770 61.300 -0.051 0.000 1.129 7 I CB 1.430 39.302 38.000 -0.212 0.000 1.288 7 I HN 0.346 nan 8.210 nan 0.000 0.444 8 R N 5.025 125.551 120.500 0.042 0.000 2.294 8 R HA 0.606 4.946 4.340 -0.000 0.000 0.319 8 R C -1.082 175.186 176.300 -0.053 0.000 0.984 8 R CA -0.730 55.357 56.100 -0.023 0.000 0.861 8 R CB 1.814 32.106 30.300 -0.012 0.000 1.104 8 R HN 0.326 nan 8.270 nan 0.000 0.451 9 V N 4.681 124.523 119.914 -0.120 0.000 2.383 9 V HA 0.228 4.348 4.120 -0.000 0.000 0.275 9 V C -0.799 175.119 176.094 -0.293 0.000 1.036 9 V CA -0.554 61.689 62.300 -0.096 0.000 0.889 9 V CB 0.668 32.499 31.823 0.014 0.000 0.985 9 V HN 0.618 nan 8.190 nan 0.000 0.459 10 Y N 3.277 123.564 120.300 -0.021 0.000 2.478 10 Y HA 0.429 4.979 4.550 0.001 0.000 0.329 10 Y C 0.394 176.268 175.900 -0.044 0.000 0.967 10 Y CA -0.370 57.720 58.100 -0.017 0.000 1.255 10 Y CB 1.343 39.789 38.460 -0.023 0.000 1.103 10 Y HN 0.585 nan 8.280 nan 0.000 0.497 11 Q N 2.057 121.910 119.800 0.089 0.000 2.377 11 Q HA 0.153 4.493 4.340 -0.000 0.000 0.249 11 Q C 0.711 176.773 176.000 0.104 0.000 1.005 11 Q CA -0.114 55.732 55.803 0.071 0.000 0.912 11 Q CB 0.821 29.618 28.738 0.099 0.000 1.223 11 Q HN 0.872 nan 8.270 nan 0.000 0.459 12 T N -0.839 113.751 114.554 0.061 0.000 3.065 12 T HA 0.128 4.478 4.350 -0.000 0.000 0.252 12 T C 0.407 175.135 174.700 0.048 0.000 1.099 12 T CA 0.090 62.221 62.100 0.052 0.000 1.063 12 T CB 0.370 69.241 68.868 0.004 0.000 0.948 12 T HN 0.395 nan 8.240 nan 0.000 0.506 13 T N 4.476 119.068 114.554 0.062 0.000 2.815 13 T HA 0.471 4.821 4.350 -0.000 0.000 0.289 13 T C -2.697 172.074 174.700 0.118 0.000 1.000 13 T CA -1.261 60.879 62.100 0.067 0.000 0.958 13 T CB 1.921 70.810 68.868 0.036 0.000 0.944 13 T HN 0.019 nan 8.240 nan 0.000 0.442 14 P HA 0.206 nan 4.420 nan 0.000 0.237 14 P C -0.386 176.974 177.300 0.101 0.000 1.723 14 P CA -0.188 62.982 63.100 0.116 0.000 0.882 14 P CB 0.124 31.872 31.700 0.080 0.000 1.810 15 K N 1.319 121.789 120.400 0.115 0.000 2.507 15 K HA 0.495 4.815 4.320 -0.000 0.000 0.253 15 K C 0.385 177.066 176.600 0.135 0.000 0.969 15 K CA -0.003 56.343 56.287 0.099 0.000 0.908 15 K CB 1.758 34.302 32.500 0.073 0.000 1.127 15 K HN 0.409 nan 8.250 nan 0.000 0.437 16 G N 2.767 111.638 108.800 0.117 0.000 2.829 16 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.628 16 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.628 16 G C -1.318 173.719 174.900 0.229 0.000 1.412 16 G CA -0.610 44.553 45.100 0.106 0.000 0.864 16 G HN 0.486 nan 8.290 nan 0.000 0.544 17 F N -0.136 119.789 119.950 -0.042 0.000 2.653 17 F HA 0.682 5.209 4.527 -0.001 0.000 0.327 17 F C -0.920 174.867 175.800 -0.022 0.000 1.195 17 F CA -1.660 56.372 58.000 0.053 0.000 0.993 17 F CB 1.084 40.115 39.000 0.051 0.000 1.259 17 F HN 0.463 nan 8.300 nan 0.000 0.478 18 F N 6.104 125.768 119.950 -0.477 0.000 2.411 18 F HA 0.543 5.070 4.527 0.000 0.000 0.350 18 F C 0.405 175.872 175.800 -0.554 0.000 1.114 18 F CA -0.396 57.424 58.000 -0.300 0.000 1.135 18 F CB 1.019 40.015 39.000 -0.007 0.000 1.120 18 F HN 0.465 nan 8.300 nan 0.000 0.495 19 R N 4.308 124.744 120.500 -0.107 0.000 2.711 19 R HA 0.636 4.976 4.340 -0.000 0.000 0.284 19 R C -3.214 173.061 176.300 -0.042 0.000 0.968 19 R CA -2.207 53.871 56.100 -0.036 0.000 0.924 19 R CB 1.654 31.990 30.300 0.060 0.000 1.162 19 R HN 0.210 nan 8.270 nan 0.000 0.465 20 P HA -0.004 nan 4.420 nan 0.000 0.276 20 P C 0.445 177.489 177.300 -0.427 0.000 1.235 20 P CA -0.323 62.353 63.100 -0.707 0.000 0.772 20 P CB 1.435 32.848 31.700 -0.478 0.000 0.871 21 V N -0.582 119.033 119.914 -0.498 0.000 3.426 21 V HA 0.450 4.570 4.120 -0.000 0.000 0.279 21 V C 0.252 176.181 176.094 -0.275 0.000 1.544 21 V CA 0.236 62.360 62.300 -0.294 0.000 1.017 21 V CB -0.126 31.565 31.823 -0.219 0.000 0.821 21 V HN 0.517 nan 8.190 nan 0.000 0.432 22 E N 1.369 121.343 120.200 -0.377 0.000 2.400 22 E HA 0.535 4.885 4.350 -0.000 0.000 0.285 22 E C -1.501 174.857 176.600 -0.404 0.000 1.005 22 E CA -0.640 55.582 56.400 -0.297 0.000 0.816 22 E CB 2.118 31.689 29.700 -0.215 0.000 1.220 22 E HN 0.586 nan 8.360 nan 0.000 0.426 23 R N 0.984 121.285 120.500 -0.333 0.000 2.515 23 R HA 0.542 4.882 4.340 -0.000 0.000 0.291 23 R C -1.212 175.032 176.300 -0.092 0.000 1.046 23 R CA -0.766 55.039 56.100 -0.491 0.000 0.914 23 R CB 1.664 31.401 30.300 -0.937 0.000 1.191 23 R HN 0.456 nan 8.270 nan 0.000 0.435 24 T N -0.256 114.386 114.554 0.147 0.000 2.924 24 T HA 0.518 4.868 4.350 -0.000 0.000 0.291 24 T C -0.510 174.482 174.700 0.486 0.000 1.045 24 T CA -1.010 61.265 62.100 0.292 0.000 1.015 24 T CB 1.851 70.842 68.868 0.206 0.000 1.103 24 T HN 0.572 nan 8.240 nan 0.000 0.496 25 N N 0.986 119.882 118.700 0.327 0.000 2.346 25 N HA 0.181 4.921 4.740 -0.000 0.000 0.289 25 N C -1.005 174.653 175.510 0.247 0.000 1.027 25 N CA -0.536 52.661 53.050 0.245 0.000 0.864 25 N CB 2.304 40.864 38.487 0.123 0.000 1.370 25 N HN 0.737 nan 8.380 nan 0.000 0.481 26 W N 3.176 124.496 121.300 0.033 0.000 2.126 26 W HA 0.060 4.720 4.660 -0.000 0.000 0.346 26 W C 1.083 177.534 176.519 -0.113 0.000 1.279 26 W CA -0.210 57.085 57.345 -0.083 0.000 1.259 26 W CB 0.965 30.318 29.460 -0.178 0.000 1.133 26 W HN 0.596 nan 8.180 nan 0.000 0.592 27 K N 2.239 121.889 120.400 -1.250 0.000 2.379 27 K HA 0.019 4.339 4.320 -0.000 0.000 0.194 27 K C 0.319 176.642 176.600 -0.462 0.000 1.031 27 K CA 0.212 56.022 56.287 -0.796 0.000 1.037 27 K CB -0.162 31.835 32.500 -0.838 0.000 0.824 27 K HN 0.400 nan 8.250 nan 0.000 0.516 28 Y N 1.003 120.880 120.300 -0.705 0.000 2.296 28 Y HA 0.171 4.721 4.550 -0.000 0.000 0.343 28 Y C 1.165 176.995 175.900 -0.117 0.000 1.292 28 Y CA -0.510 57.421 58.100 -0.282 0.000 1.490 28 Y CB 0.516 38.921 38.460 -0.091 0.000 1.359 28 Y HN 0.226 nan 8.280 nan 0.000 0.599 29 A N 2.005 124.893 122.820 0.114 0.000 2.745 29 A HA -0.322 3.998 4.320 -0.000 0.000 0.296 29 A C 0.528 178.143 177.584 0.050 0.000 1.500 29 A CA 0.846 52.933 52.037 0.084 0.000 0.766 29 A CB -2.216 16.863 19.000 0.131 0.000 1.030 29 A HN 0.983 nan 8.150 nan 0.000 0.489 30 N N -2.763 115.945 118.700 0.013 0.000 2.741 30 N HA -0.199 4.541 4.740 -0.000 0.000 0.250 30 N C 1.201 176.702 175.510 -0.014 0.000 1.115 30 N CA 2.023 55.070 53.050 -0.005 0.000 0.724 30 N CB -1.491 37.000 38.487 0.005 0.000 1.090 30 N HN 2.632 nan 8.380 nan 0.000 0.558 31 G N -0.957 107.826 108.800 -0.029 0.000 2.569 31 G HA2 0.143 4.103 3.960 -0.000 0.000 0.259 31 G HA3 0.143 4.103 3.960 -0.000 0.000 0.259 31 G C 0.178 175.067 174.900 -0.019 0.000 1.263 31 G CA 0.280 45.354 45.100 -0.043 0.000 0.928 31 G HN 1.275 nan 8.290 nan 0.000 0.572 32 G N -2.962 105.818 108.800 -0.032 0.000 2.430 32 G HA2 0.907 4.867 3.960 -0.000 0.000 0.300 32 G HA3 0.907 4.867 3.960 -0.000 0.000 0.300 32 G C -0.551 174.304 174.900 -0.075 0.000 1.330 32 G CA 0.850 45.913 45.100 -0.063 0.000 0.813 32 G HN 2.503 nan 8.290 nan 0.000 0.487 33 T N -3.022 111.450 114.554 -0.136 0.000 2.883 33 T HA 0.680 5.030 4.350 -0.000 0.000 0.296 33 T C -1.713 172.866 174.700 -0.202 0.000 1.117 33 T CA -0.700 61.352 62.100 -0.080 0.000 1.006 33 T CB 2.160 71.020 68.868 -0.014 0.000 1.191 33 T HN 0.607 nan 8.240 nan 0.000 0.508 34 W N 0.796 122.122 121.300 0.042 0.000 2.529 34 W HA 0.603 5.263 4.660 -0.001 0.000 0.321 34 W C -0.420 176.127 176.519 0.047 0.000 1.047 34 W CA -0.310 57.067 57.345 0.054 0.000 1.216 34 W CB 1.597 31.097 29.460 0.066 0.000 1.357 34 W HN 0.617 nan 8.180 nan 0.000 0.489 35 D N 2.008 122.589 120.400 0.301 0.000 2.527 35 D HA 0.210 4.850 4.640 -0.000 0.000 0.233 35 D C -1.013 175.376 176.300 0.147 0.000 1.063 35 D CA -0.707 53.395 54.000 0.171 0.000 0.880 35 D CB 2.266 43.116 40.800 0.084 0.000 1.457 35 D HN 0.358 nan 8.370 nan 0.000 0.475 36 E N 0.630 120.855 120.200 0.041 0.000 2.146 36 E HA 0.434 4.784 4.350 -0.000 0.000 0.282 36 E C -0.918 175.647 176.600 -0.057 0.000 0.989 36 E CA -0.594 55.757 56.400 -0.082 0.000 0.799 36 E CB 1.901 31.517 29.700 -0.140 0.000 1.088 36 E HN 0.026 nan 8.360 nan 0.000 0.397 37 V N 4.647 124.519 119.914 -0.069 0.000 2.488 37 V HA 0.253 4.372 4.120 -0.000 0.000 0.293 37 V C 0.035 176.096 176.094 -0.055 0.000 1.027 37 V CA -0.813 61.462 62.300 -0.042 0.000 0.862 37 V CB 1.239 33.054 31.823 -0.013 0.000 1.008 37 V HN 0.801 nan 8.190 nan 0.000 0.428 38 R N 3.266 123.736 120.500 -0.050 0.000 3.416 38 R HA -0.220 4.119 4.340 -0.000 0.000 0.263 38 R C 1.210 177.471 176.300 -0.066 0.000 1.053 38 R CA 0.792 56.865 56.100 -0.045 0.000 0.705 38 R CB -1.533 28.751 30.300 -0.026 0.000 1.124 38 R HN 1.664 nan 8.270 nan 0.000 0.444 39 G N -0.930 107.809 108.800 -0.103 0.000 2.159 39 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.256 39 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.256 39 G C -0.072 174.717 174.900 -0.185 0.000 0.977 39 G CA 0.670 45.689 45.100 -0.135 0.000 0.652 39 G HN 0.519 nan 8.290 nan 0.000 0.531 40 E N -0.990 119.104 120.200 -0.176 0.000 2.244 40 E HA 0.588 4.938 4.350 -0.000 0.000 0.266 40 E C -0.976 175.504 176.600 -0.199 0.000 0.914 40 E CA -1.038 55.281 56.400 -0.135 0.000 0.794 40 E CB 1.220 30.898 29.700 -0.036 0.000 1.210 40 E HN 0.240 nan 8.360 nan 0.000 0.414 41 Y N 0.473 120.805 120.300 0.053 0.000 2.350 41 Y HA 0.273 4.822 4.550 -0.001 0.000 0.340 41 Y C -0.141 175.873 175.900 0.191 0.000 1.006 41 Y CA -0.646 57.545 58.100 0.151 0.000 1.166 41 Y CB 1.054 39.592 38.460 0.130 0.000 1.168 41 Y HN 0.141 nan 8.280 nan 0.000 0.502 42 V N 5.949 126.056 119.914 0.323 0.000 2.350 42 V HA 0.221 4.341 4.120 -0.000 0.000 0.285 42 V C -0.648 175.431 176.094 -0.025 0.000 1.014 42 V CA -0.803 61.570 62.300 0.121 0.000 0.831 42 V CB 1.310 33.163 31.823 0.051 0.000 1.000 42 V HN 0.505 nan 8.190 nan 0.000 0.433 43 L N 5.767 126.781 121.223 -0.348 0.000 2.265 43 L HA 0.633 4.973 4.340 -0.000 0.000 0.288 43 L C 0.257 176.911 176.870 -0.360 0.000 1.058 43 L CA 0.906 55.270 54.840 -0.794 0.000 0.809 43 L CB 1.291 42.638 42.059 -1.187 0.000 1.179 43 L HN 0.676 nan 8.230 nan 0.000 0.429 44 T N 6.794 121.179 114.554 -0.283 0.000 2.797 44 T HA 0.662 5.012 4.350 -0.000 0.000 0.279 44 T C -0.233 174.407 174.700 -0.101 0.000 0.991 44 T CA -0.348 61.678 62.100 -0.122 0.000 0.979 44 T CB 1.080 69.906 68.868 -0.070 0.000 0.943 44 T HN 0.578 nan 8.240 nan 0.000 0.444 45 M N 1.348 120.945 119.600 -0.006 0.000 2.518 45 M HA 0.460 4.940 4.480 -0.000 0.000 0.300 45 M C 1.228 177.583 176.300 0.093 0.000 1.175 45 M CA -0.888 54.435 55.300 0.038 0.000 0.890 45 M CB 2.154 34.794 32.600 0.067 0.000 1.710 45 M HN 0.751 nan 8.290 nan 0.000 0.453 46 G N 0.739 109.583 108.800 0.073 0.000 2.848 46 G HA2 0.471 4.431 3.960 -0.000 0.000 0.208 46 G HA3 0.471 4.431 3.960 -0.000 0.000 0.208 46 G C 0.392 175.356 174.900 0.107 0.000 1.152 46 G CA 0.542 45.681 45.100 0.066 0.000 0.789 46 G HN 0.959 nan 8.290 nan 0.000 0.531 47 G N -1.217 107.702 108.800 0.199 0.000 2.327 47 G HA2 0.375 4.335 3.960 -0.000 0.000 0.291 47 G HA3 0.375 4.335 3.960 -0.000 0.000 0.291 47 G C -1.048 174.057 174.900 0.340 0.000 1.290 47 G CA 0.084 45.350 45.100 0.277 0.000 0.857 47 G HN 0.484 nan 8.290 nan 0.000 0.520 48 S N -0.898 114.957 115.700 0.257 0.000 2.562 48 S HA 0.587 5.056 4.470 -0.000 0.000 0.275 48 S C 1.163 175.751 174.600 -0.020 0.000 1.281 48 S CA 1.223 59.405 58.200 -0.030 0.000 1.045 48 S CB 0.810 63.756 63.200 -0.422 0.000 0.962 48 S HN 2.613 nan 8.310 nan 0.000 0.503 49 G N 2.160 111.004 108.800 0.073 0.000 2.183 49 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.168 49 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.168 49 G C 0.161 175.339 174.900 0.464 0.000 1.008 49 G CA 0.159 45.419 45.100 0.267 0.000 0.677 49 G HN 0.994 nan 8.290 nan 0.000 0.498 50 T N -0.481 114.300 114.554 0.378 0.000 2.724 50 T HA 0.886 5.236 4.350 -0.000 0.000 0.274 50 T C -0.116 174.833 174.700 0.415 0.000 0.984 50 T CA 1.023 63.375 62.100 0.419 0.000 1.024 50 T CB 1.799 70.821 68.868 0.257 0.000 1.320 50 T HN 1.621 nan 8.240 nan 0.000 0.555 51 S N -1.158 114.760 115.700 0.363 0.000 2.636 51 S HA 0.789 5.259 4.470 -0.000 0.000 0.266 51 S C -0.640 174.080 174.600 0.200 0.000 1.147 51 S CA -0.447 57.886 58.200 0.220 0.000 0.815 51 S CB 1.121 64.508 63.200 0.313 0.000 1.119 51 S HN 1.242 nan 8.310 nan 0.000 0.470 52 G N -0.149 108.750 108.800 0.165 0.000 2.659 52 G HA2 0.656 4.616 3.960 -0.000 0.000 0.296 52 G HA3 0.656 4.616 3.960 -0.000 0.000 0.296 52 G C -1.416 173.824 174.900 0.567 0.000 1.369 52 G CA -0.670 44.663 45.100 0.389 0.000 0.937 52 G HN 0.843 nan 8.290 nan 0.000 0.485 53 S N -0.463 115.566 115.700 0.548 0.000 2.513 53 S HA 0.693 5.163 4.470 -0.000 0.000 0.299 53 S C -0.623 174.001 174.600 0.041 0.000 1.087 53 S CA -0.516 57.860 58.200 0.294 0.000 1.012 53 S CB 1.473 64.781 63.200 0.180 0.000 1.044 53 S HN 0.491 nan 8.310 nan 0.000 0.485 54 L N 2.459 123.653 121.223 -0.049 0.000 2.333 54 L HA 0.596 4.936 4.340 -0.000 0.000 0.280 54 L C 0.023 176.718 176.870 -0.291 0.000 1.004 54 L CA -0.607 54.020 54.840 -0.356 0.000 0.820 54 L CB 1.598 43.444 42.059 -0.355 0.000 1.247 54 L HN 0.468 nan 8.230 nan 0.000 0.416 55 R N 2.363 122.578 120.500 -0.476 0.000 2.407 55 R HA 0.675 5.015 4.340 -0.000 0.000 0.303 55 R C -1.612 174.239 176.300 -0.747 0.000 0.981 55 R CA -0.378 55.445 56.100 -0.463 0.000 0.905 55 R CB 1.108 31.227 30.300 -0.302 0.000 1.099 55 R HN 0.350 nan 8.270 nan 0.000 0.459 56 F N 2.640 122.160 119.950 -0.718 0.000 2.551 56 F HA 0.495 5.022 4.527 0.000 0.000 0.316 56 F C -0.568 175.077 175.800 -0.257 0.000 1.089 56 F CA -0.790 56.893 58.000 -0.530 0.000 0.915 56 F CB 2.326 40.904 39.000 -0.703 0.000 1.186 56 F HN 0.080 nan 8.300 nan 0.000 0.456 57 V N 1.559 121.499 119.914 0.044 0.000 2.638 57 V HA 0.425 4.545 4.120 -0.000 0.000 0.306 57 V C -0.714 175.264 176.094 -0.194 0.000 1.052 57 V CA -0.805 61.477 62.300 -0.031 0.000 0.885 57 V CB 2.082 33.859 31.823 -0.075 0.000 0.999 57 V HN 0.724 nan 8.190 nan 0.000 0.424 58 S N 2.555 117.961 115.700 -0.489 0.000 2.488 58 S HA 0.243 4.713 4.470 -0.000 0.000 0.310 58 S C 1.170 175.617 174.600 -0.254 0.000 1.093 58 S CA -0.313 57.531 58.200 -0.592 0.000 1.129 58 S CB 0.997 63.453 63.200 -1.240 0.000 0.989 58 S HN 0.760 nan 8.310 nan 0.000 0.479 59 S N 3.716 119.344 115.700 -0.120 0.000 2.402 59 S HA -0.085 4.385 4.470 -0.000 0.000 0.229 59 S C 1.266 175.841 174.600 -0.041 0.000 1.021 59 S CA 1.198 59.364 58.200 -0.057 0.000 0.974 59 S CB -0.226 62.963 63.200 -0.020 0.000 0.800 59 S HN 0.764 nan 8.310 nan 0.000 0.484 60 D N 0.756 121.136 120.400 -0.034 0.000 2.182 60 D HA -0.066 4.573 4.640 -0.000 0.000 0.201 60 D C 1.883 178.170 176.300 -0.020 0.000 0.986 60 D CA 1.632 55.624 54.000 -0.013 0.000 0.847 60 D CB -0.205 40.601 40.800 0.010 0.000 0.942 60 D HN 0.589 nan 8.370 nan 0.000 0.467 61 T N -3.388 111.136 114.554 -0.049 0.000 3.145 61 T HA 0.158 4.508 4.350 -0.000 0.000 0.281 61 T C 0.169 174.861 174.700 -0.013 0.000 1.003 61 T CA -0.053 62.033 62.100 -0.024 0.000 0.901 61 T CB 0.449 69.309 68.868 -0.013 0.000 1.112 61 T HN -0.161 nan 8.240 nan 0.000 0.535 62 D N 1.343 121.726 120.400 -0.028 0.000 2.689 62 D HA -0.154 4.486 4.640 -0.000 0.000 0.237 62 D C -0.417 175.898 176.300 0.025 0.000 1.148 62 D CA 0.944 54.940 54.000 -0.006 0.000 0.656 62 D CB -1.181 39.626 40.800 0.011 0.000 1.050 62 D HN 0.802 nan 8.370 nan 0.000 0.426 63 E N -0.571 119.627 120.200 -0.002 0.000 2.299 63 E HA 0.765 5.115 4.350 -0.000 0.000 0.265 63 E C -0.336 176.359 176.600 0.157 0.000 0.911 63 E CA -0.702 55.778 56.400 0.133 0.000 0.789 63 E CB 1.975 31.841 29.700 0.276 0.000 1.246 63 E HN 0.238 nan 8.360 nan 0.000 0.427 64 S N 0.622 116.525 115.700 0.339 0.000 2.595 64 S HA 0.744 5.213 4.470 -0.000 0.000 0.270 64 S C -1.347 173.377 174.600 0.206 0.000 1.145 64 S CA -1.097 57.261 58.200 0.262 0.000 0.825 64 S CB 0.894 64.134 63.200 0.067 0.000 1.107 64 S HN 0.581 nan 8.310 nan 0.000 0.461 65 F N -1.356 118.553 119.950 -0.068 0.000 2.719 65 F HA 0.831 5.358 4.527 0.000 0.000 0.309 65 F C -2.157 173.582 175.800 -0.102 0.000 1.138 65 F CA -1.203 56.647 58.000 -0.250 0.000 0.943 65 F CB 0.934 39.476 39.000 -0.764 0.000 1.304 65 F HN 0.507 nan 8.300 nan 0.000 0.445 66 V N 2.255 122.208 119.914 0.064 0.000 2.448 66 V HA 0.827 4.947 4.120 -0.000 0.000 0.295 66 V C -0.220 175.980 176.094 0.177 0.000 1.025 66 V CA -0.516 61.806 62.300 0.038 0.000 0.859 66 V CB 1.191 33.034 31.823 0.032 0.000 0.988 66 V HN 1.162 nan 8.190 nan 0.000 0.431 67 A N 3.564 126.490 122.820 0.178 0.000 2.271 67 A HA 0.809 5.128 4.320 -0.000 0.000 0.317 67 A C 0.025 177.495 177.584 -0.189 0.000 1.245 67 A CA -0.388 51.666 52.037 0.028 0.000 0.857 67 A CB 0.875 20.009 19.000 0.222 0.000 1.175 67 A HN 0.716 nan 8.150 nan 0.000 0.512 68 T N 2.330 116.581 114.554 -0.505 0.000 2.829 68 T HA 0.703 5.052 4.350 -0.000 0.000 0.280 68 T C -1.067 172.997 174.700 -1.060 0.000 0.999 68 T CA 0.076 61.855 62.100 -0.535 0.000 0.983 68 T CB 0.467 69.047 68.868 -0.478 0.000 0.968 68 T HN 0.366 nan 8.240 nan 0.000 0.446 69 F N 0.792 120.453 119.950 -0.481 0.000 2.556 69 F HA 0.798 5.324 4.527 -0.001 0.000 0.314 69 F C 0.642 176.009 175.800 -0.723 0.000 1.106 69 F CA -0.654 57.025 58.000 -0.536 0.000 0.911 69 F CB 2.417 41.322 39.000 -0.157 0.000 1.190 69 F HN 0.853 nan 8.300 nan 0.000 0.448 70 G N 0.426 108.729 108.800 -0.827 0.000 2.554 70 G HA2 0.601 4.561 3.960 -0.000 0.000 0.306 70 G HA3 0.601 4.561 3.960 -0.000 0.000 0.306 70 G C -2.405 172.311 174.900 -0.308 0.000 1.320 70 G CA -0.776 43.998 45.100 -0.544 0.000 0.800 70 G HN 0.475 nan 8.290 nan 0.000 0.481 71 V N 0.604 120.528 119.914 0.017 0.000 2.483 71 V HA 0.585 4.705 4.120 -0.000 0.000 0.297 71 V C -0.987 175.250 176.094 0.238 0.000 1.027 71 V CA -0.659 61.633 62.300 -0.012 0.000 0.855 71 V CB 1.406 32.886 31.823 -0.571 0.000 0.995 71 V HN 0.960 nan 8.190 nan 0.000 0.424 72 H N 4.926 124.098 119.070 0.170 0.000 2.589 72 H HA 0.471 5.027 4.556 -0.000 0.000 0.335 72 H C 0.408 175.689 175.328 -0.079 0.000 1.019 72 H CA -0.364 55.694 56.048 0.017 0.000 1.213 72 H CB 0.857 30.547 29.762 -0.121 0.000 1.472 72 H HN 0.615 nan 8.280 nan 0.000 0.508 73 N N 4.648 122.929 118.700 -0.698 0.000 2.705 73 N HA -0.270 4.470 4.740 -0.000 0.000 0.255 73 N C -0.699 174.710 175.510 -0.169 0.000 1.008 73 N CA 1.532 54.255 53.050 -0.545 0.000 0.742 73 N CB -1.536 36.679 38.487 -0.454 0.000 0.906 73 N HN 0.860 nan 8.380 nan 0.000 0.541 74 Y N -4.027 116.246 120.300 -0.046 0.000 4.604 74 Y HA -0.355 4.195 4.550 -0.001 0.000 0.230 74 Y C 0.527 176.426 175.900 -0.001 0.000 1.066 74 Y CA 1.228 59.345 58.100 0.028 0.000 1.990 74 Y CB -1.785 36.734 38.460 0.098 0.000 1.619 74 Y HN 0.279 nan 8.280 nan 0.000 0.649 75 K N 1.441 121.861 120.400 0.033 0.000 2.324 75 K HA 0.464 4.784 4.320 -0.000 0.000 0.253 75 K C 0.108 176.700 176.600 -0.012 0.000 0.932 75 K CA -1.281 55.017 56.287 0.019 0.000 0.799 75 K CB 1.592 34.118 32.500 0.044 0.000 1.154 75 K HN 0.074 nan 8.250 nan 0.000 0.425 76 R N 3.303 123.734 120.500 -0.115 0.000 2.734 76 R HA 0.163 4.503 4.340 -0.000 0.000 0.266 76 R C -0.685 175.591 176.300 -0.040 0.000 1.044 76 R CA 0.135 56.113 56.100 -0.205 0.000 1.128 76 R CB 0.332 30.278 30.300 -0.589 0.000 1.010 76 R HN 0.784 nan 8.270 nan 0.000 0.461 77 W N 1.341 122.568 121.300 -0.121 0.000 3.062 77 W HA 0.582 5.242 4.660 -0.001 0.000 0.336 77 W C -1.534 175.016 176.519 0.051 0.000 1.224 77 W CA -1.188 56.119 57.345 -0.064 0.000 1.159 77 W CB 0.640 30.037 29.460 -0.104 0.000 1.454 77 W HN 0.926 nan 8.180 nan 0.000 0.569 78 C N 0.619 120.030 119.300 0.185 0.000 3.288 78 C HA 0.814 5.274 4.460 -0.000 0.000 0.318 78 C C -1.420 173.513 174.990 -0.095 0.000 1.356 78 C CA -0.417 58.498 59.018 -0.172 0.000 1.359 78 C CB 1.655 29.356 27.740 -0.065 0.000 1.688 78 C HN 0.830 nan 8.230 nan 0.000 0.467 79 D N -0.585 119.634 120.400 -0.300 0.000 2.663 79 D HA 0.714 5.354 4.640 -0.000 0.000 0.233 79 D C -1.598 174.616 176.300 -0.143 0.000 1.240 79 D CA -0.325 53.498 54.000 -0.295 0.000 0.774 79 D CB 1.679 42.424 40.800 -0.093 0.000 1.443 79 D HN 0.780 nan 8.370 nan 0.000 0.441 80 I N 1.533 122.134 120.570 0.052 0.000 2.498 80 I HA 0.507 4.677 4.170 -0.000 0.000 0.290 80 I C -0.666 175.559 176.117 0.179 0.000 1.032 80 I CA -1.047 60.339 61.300 0.143 0.000 1.073 80 I CB 2.121 40.212 38.000 0.151 0.000 1.251 80 I HN 0.099 nan 8.210 nan 0.000 0.426 81 V N 4.384 124.378 119.914 0.132 0.000 2.495 81 V HA 0.630 4.750 4.120 -0.000 0.000 0.298 81 V C -0.042 176.091 176.094 0.065 0.000 1.031 81 V CA -0.319 62.041 62.300 0.100 0.000 0.871 81 V CB 1.774 33.640 31.823 0.071 0.000 0.988 81 V HN 0.859 nan 8.190 nan 0.000 0.432 82 T N 2.014 116.602 114.554 0.056 0.000 2.669 82 T HA 0.411 4.760 4.350 -0.000 0.000 0.283 82 T C -0.101 174.642 174.700 0.072 0.000 1.019 82 T CA -0.383 61.745 62.100 0.045 0.000 1.039 82 T CB 1.108 69.981 68.868 0.007 0.000 1.374 82 T HN 0.782 nan 8.240 nan 0.000 0.523 83 N N 1.066 119.824 118.700 0.096 0.000 2.725 83 N HA -0.126 4.614 4.740 -0.000 0.000 0.251 83 N C -0.549 174.992 175.510 0.051 0.000 1.031 83 N CA 0.436 53.534 53.050 0.081 0.000 0.720 83 N CB -1.608 36.922 38.487 0.072 0.000 0.930 83 N HN 0.533 nan 8.380 nan 0.000 0.543 84 L N 0.420 121.671 121.223 0.047 0.000 2.426 84 L HA 0.195 4.535 4.340 -0.000 0.000 0.271 84 L C 1.704 178.584 176.870 0.017 0.000 1.169 84 L CA -0.256 54.598 54.840 0.023 0.000 0.836 84 L CB 0.533 42.601 42.059 0.014 0.000 1.112 84 L HN 0.204 nan 8.230 nan 0.000 0.465 85 T N -1.738 112.820 114.554 0.006 0.000 2.788 85 T HA 0.120 4.470 4.350 -0.000 0.000 0.287 85 T C 0.981 175.679 174.700 -0.003 0.000 1.007 85 T CA -0.767 61.334 62.100 0.002 0.000 1.005 85 T CB 0.712 69.578 68.868 -0.003 0.000 1.012 85 T HN 0.484 nan 8.240 nan 0.000 0.530 86 N N 0.522 119.219 118.700 -0.004 0.000 2.453 86 N HA -0.040 4.700 4.740 -0.000 0.000 0.183 86 N C 1.337 176.840 175.510 -0.012 0.000 1.041 86 N CA 0.668 53.713 53.050 -0.009 0.000 0.900 86 N CB -0.294 38.189 38.487 -0.008 0.000 0.961 86 N HN 0.679 nan 8.380 nan 0.000 0.443 87 E N 0.278 120.471 120.200 -0.010 0.000 2.442 87 E HA 0.058 4.408 4.350 -0.000 0.000 0.195 87 E C 0.095 176.687 176.600 -0.014 0.000 1.030 87 E CA 0.260 56.653 56.400 -0.011 0.000 0.869 87 E CB 0.077 29.771 29.700 -0.010 0.000 0.857 87 E HN 0.367 nan 8.360 nan 0.000 0.505 88 Q N 1.421 121.212 119.800 -0.017 0.000 3.006 88 Q HA 0.126 4.466 4.340 -0.000 0.000 0.260 88 Q C -0.332 175.654 176.000 -0.023 0.000 1.356 88 Q CA -0.244 55.547 55.803 -0.020 0.000 1.070 88 Q CB 0.270 28.995 28.738 -0.021 0.000 1.507 88 Q HN 0.187 nan 8.270 nan 0.000 0.568 89 T N -3.062 111.480 114.554 -0.021 0.000 2.754 89 T HA 0.352 4.702 4.350 -0.000 0.000 0.286 89 T C 1.395 176.084 174.700 -0.018 0.000 0.997 89 T CA -0.149 61.934 62.100 -0.029 0.000 0.982 89 T CB 1.236 70.090 68.868 -0.023 0.000 1.027 89 T HN 0.366 nan 8.240 nan 0.000 0.529 90 A N 0.419 123.220 122.820 -0.031 0.000 1.933 90 A HA 0.013 4.333 4.320 -0.000 0.000 0.218 90 A C 2.246 179.861 177.584 0.052 0.000 1.175 90 A CA 1.578 53.615 52.037 0.000 0.000 0.628 90 A CB -1.146 17.827 19.000 -0.044 0.000 0.814 90 A HN 0.940 nan 8.150 nan 0.000 0.444 91 L N -0.196 121.053 121.223 0.044 0.000 2.013 91 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 91 L C 2.346 179.263 176.870 0.078 0.000 1.073 91 L CA 1.993 56.880 54.840 0.079 0.000 0.753 91 L CB -0.256 41.837 42.059 0.058 0.000 0.890 91 L HN 0.215 nan 8.230 nan 0.000 0.432 92 V N 0.111 120.047 119.914 0.037 0.000 2.270 92 V HA -0.285 3.835 4.120 -0.000 0.000 0.245 92 V C 2.475 178.562 176.094 -0.012 0.000 1.043 92 V CA 1.736 64.043 62.300 0.012 0.000 1.014 92 V CB -0.504 31.314 31.823 -0.008 0.000 0.645 92 V HN 0.360 nan 8.190 nan 0.000 0.447 93 I N 0.525 121.093 120.570 -0.003 0.000 2.179 93 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 93 I C 2.338 178.492 176.117 0.062 0.000 1.088 93 I CA 1.850 63.136 61.300 -0.023 0.000 1.357 93 I CB -1.719 36.301 38.000 0.035 0.000 1.051 93 I HN 0.487 nan 8.210 nan 0.000 0.409 94 N N 0.536 119.344 118.700 0.180 0.000 2.061 94 N HA -0.300 4.440 4.740 -0.000 0.000 0.193 94 N C 1.962 177.555 175.510 0.138 0.000 1.030 94 N CA 1.426 54.650 53.050 0.290 0.000 0.856 94 N CB -0.003 38.649 38.487 0.275 0.000 1.023 94 N HN 0.410 nan 8.380 nan 0.000 0.424 95 Q N 0.533 120.324 119.800 -0.015 0.000 2.224 95 Q HA -0.123 4.217 4.340 -0.000 0.000 0.203 95 Q C 1.304 177.122 176.000 -0.303 0.000 0.970 95 Q CA 1.063 56.703 55.803 -0.272 0.000 0.865 95 Q CB 0.157 28.894 28.738 -0.001 0.000 0.922 95 Q HN 0.451 nan 8.270 nan 0.000 0.445 96 E N -0.568 119.477 120.200 -0.259 0.000 2.268 96 E HA -0.170 4.179 4.350 -0.000 0.000 0.195 96 E C 0.857 177.149 176.600 -0.513 0.000 0.995 96 E CA 0.599 56.785 56.400 -0.357 0.000 0.836 96 E CB 0.038 29.506 29.700 -0.387 0.000 0.763 96 E HN 0.541 nan 8.360 nan 0.000 0.491 97 Y N -1.018 119.013 120.300 -0.448 0.000 2.632 97 Y HA -0.097 4.452 4.550 -0.000 0.000 0.301 97 Y C 0.161 175.331 175.900 -1.216 0.000 1.172 97 Y CA 0.469 58.098 58.100 -0.785 0.000 1.328 97 Y CB 0.123 38.108 38.460 -0.791 0.000 1.016 97 Y HN 0.058 nan 8.280 nan 0.000 0.529 98 Y N -0.966 119.100 120.300 -0.391 0.000 2.517 98 Y HA 0.545 5.095 4.550 -0.000 0.000 0.330 98 Y C 0.923 176.728 175.900 -0.159 0.000 0.917 98 Y CA -0.311 57.599 58.100 -0.317 0.000 1.131 98 Y CB 1.186 39.287 38.460 -0.598 0.000 1.175 98 Y HN 0.034 nan 8.280 nan 0.000 0.620 99 G N -0.982 107.763 108.800 -0.091 0.000 3.609 99 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.219 99 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.219 99 G C -0.756 174.086 174.900 -0.097 0.000 0.951 99 G CA -0.446 44.626 45.100 -0.046 0.000 0.867 99 G HN 0.024 nan 8.290 nan 0.000 0.478 100 V N 2.983 122.796 119.914 -0.169 0.000 2.368 100 V HA 0.308 4.427 4.120 -0.000 0.000 0.266 100 V C -0.781 175.199 176.094 -0.190 0.000 1.045 100 V CA -0.971 61.225 62.300 -0.174 0.000 0.899 100 V CB 1.571 33.266 31.823 -0.213 0.000 1.006 100 V HN 0.027 nan 8.190 nan 0.000 0.470 101 P HA -0.185 nan 4.420 nan 0.000 0.216 101 P C 1.727 178.937 177.300 -0.150 0.000 1.157 101 P CA 1.155 64.176 63.100 -0.132 0.000 0.880 101 P CB 0.240 31.885 31.700 -0.092 0.000 0.791 102 I N -1.370 119.114 120.570 -0.143 0.000 2.756 102 I HA -0.169 4.001 4.170 -0.000 0.000 0.262 102 I C 2.051 178.059 176.117 -0.180 0.000 1.225 102 I CA 1.399 62.617 61.300 -0.136 0.000 1.472 102 I CB -0.163 37.773 38.000 -0.107 0.000 1.094 102 I HN -0.176 nan 8.210 nan 0.000 0.454 103 R N -0.416 119.926 120.500 -0.262 0.000 2.123 103 R HA 0.029 4.369 4.340 -0.000 0.000 0.209 103 R C 1.703 177.834 176.300 -0.283 0.000 1.078 103 R CA 0.796 56.680 56.100 -0.360 0.000 1.028 103 R CB -0.534 29.327 30.300 -0.731 0.000 0.939 103 R HN 0.279 nan 8.270 nan 0.000 0.463 104 D N 1.872 122.076 120.400 -0.326 0.000 2.133 104 D HA -0.214 4.425 4.640 -0.000 0.000 0.195 104 D C 1.990 178.065 176.300 -0.375 0.000 0.997 104 D CA 1.836 55.611 54.000 -0.376 0.000 0.840 104 D CB -0.118 40.516 40.800 -0.276 0.000 0.947 104 D HN 0.321 nan 8.370 nan 0.000 0.452 105 Q N 0.762 120.406 119.800 -0.261 0.000 2.124 105 Q HA -0.015 4.325 4.340 -0.000 0.000 0.202 105 Q C 2.015 177.873 176.000 -0.237 0.000 0.977 105 Q CA 1.955 57.628 55.803 -0.217 0.000 0.850 105 Q CB -0.633 28.021 28.738 -0.140 0.000 0.901 105 Q HN 0.171 nan 8.270 nan 0.000 0.429 106 A N 1.317 124.000 122.820 -0.229 0.000 1.902 106 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 106 A C 2.281 179.649 177.584 -0.361 0.000 1.181 106 A CA 1.678 53.583 52.037 -0.221 0.000 0.623 106 A CB -0.708 18.215 19.000 -0.129 0.000 0.818 106 A HN 0.458 nan 8.150 nan 0.000 0.443 107 R N -0.090 119.986 120.500 -0.705 0.000 2.073 107 R HA -0.165 4.175 4.340 -0.000 0.000 0.234 107 R C 1.894 177.638 176.300 -0.928 0.000 1.134 107 R CA 1.875 57.118 56.100 -1.429 0.000 0.952 107 R CB -0.357 28.754 30.300 -1.982 0.000 0.850 107 R HN 0.616 nan 8.270 nan 0.000 0.433 108 E N 0.005 119.782 120.200 -0.705 0.000 2.265 108 E HA -0.145 4.205 4.350 -0.000 0.000 0.196 108 E C 1.395 177.893 176.600 -0.171 0.000 0.996 108 E CA 1.269 57.394 56.400 -0.457 0.000 0.832 108 E CB -0.059 29.447 29.700 -0.324 0.000 0.756 108 E HN 0.560 nan 8.360 nan 0.000 0.491 109 N N 0.741 119.343 118.700 -0.163 0.000 2.453 109 N HA -0.119 4.621 4.740 -0.000 0.000 0.183 109 N C -0.346 175.170 175.510 0.009 0.000 1.041 109 N CA 0.180 53.197 53.050 -0.055 0.000 0.900 109 N CB 0.066 38.526 38.487 -0.047 0.000 0.961 109 N HN 0.076 nan 8.380 nan 0.000 0.443 110 Q N 0.202 120.020 119.800 0.031 0.000 2.435 110 Q HA -0.183 4.157 4.340 -0.000 0.000 0.312 110 Q C -0.941 175.110 176.000 0.087 0.000 1.333 110 Q CA 0.210 56.080 55.803 0.111 0.000 0.883 110 Q CB -1.766 27.030 28.738 0.096 0.000 1.170 110 Q HN 0.500 nan 8.270 nan 0.000 0.443 111 L N 0.207 121.499 121.223 0.115 0.000 2.426 111 L HA 0.096 4.435 4.340 -0.000 0.000 0.271 111 L C 1.888 178.835 176.870 0.128 0.000 1.169 111 L CA 0.644 55.556 54.840 0.120 0.000 0.836 111 L CB 0.608 42.759 42.059 0.153 0.000 1.112 111 L HN 0.386 nan 8.230 nan 0.000 0.465 112 T N -2.887 111.742 114.554 0.124 0.000 3.081 112 T HA 0.065 4.415 4.350 -0.000 0.000 0.255 112 T C 0.533 175.440 174.700 0.345 0.000 1.113 112 T CA 0.296 62.504 62.100 0.180 0.000 1.082 112 T CB 0.036 68.966 68.868 0.103 0.000 0.939 112 T HN 0.608 nan 8.240 nan 0.000 0.506 113 S N -0.377 115.477 115.700 0.256 0.000 2.535 113 S HA 0.632 5.102 4.470 -0.000 0.000 0.272 113 S C -1.865 172.884 174.600 0.249 0.000 1.149 113 S CA -0.998 57.334 58.200 0.220 0.000 0.888 113 S CB 1.985 65.266 63.200 0.136 0.000 1.110 113 S HN 0.337 nan 8.310 nan 0.000 0.463 114 Y N 2.313 122.641 120.300 0.048 0.000 2.479 114 Y HA 0.633 5.183 4.550 -0.000 0.000 0.338 114 Y C -1.399 174.497 175.900 -0.006 0.000 1.055 114 Y CA -0.532 57.581 58.100 0.022 0.000 1.023 114 Y CB 1.795 40.269 38.460 0.022 0.000 1.287 114 Y HN 1.134 nan 8.280 nan 0.000 0.447 115 N N 3.542 121.861 118.700 -0.634 0.000 2.235 115 N HA 0.727 5.467 4.740 -0.000 0.000 0.293 115 N C -2.437 172.693 175.510 -0.634 0.000 1.083 115 N CA -0.740 52.025 53.050 -0.475 0.000 0.801 115 N CB 2.706 41.040 38.487 -0.256 0.000 1.559 115 N HN 0.512 nan 8.380 nan 0.000 0.472 116 V N -0.010 119.709 119.914 -0.325 0.000 3.147 116 V HA 0.904 5.023 4.120 -0.000 0.000 0.306 116 V C -1.282 174.796 176.094 -0.027 0.000 1.209 116 V CA -0.607 61.592 62.300 -0.167 0.000 1.023 116 V CB 1.943 33.749 31.823 -0.029 0.000 1.059 116 V HN 1.152 nan 8.190 nan 0.000 0.435 117 A N 3.410 126.229 122.820 -0.002 0.000 2.350 117 A HA 0.846 5.166 4.320 -0.000 0.000 0.324 117 A C -0.387 177.267 177.584 0.117 0.000 1.118 117 A CA -0.646 51.397 52.037 0.010 0.000 0.783 117 A CB 1.197 20.166 19.000 -0.052 0.000 1.236 117 A HN 1.129 nan 8.150 nan 0.000 0.457 118 N N 0.988 119.805 118.700 0.195 0.000 2.364 118 N HA 0.410 5.150 4.740 -0.000 0.000 0.264 118 N C 1.005 176.581 175.510 0.111 0.000 1.263 118 N CA 0.095 53.271 53.050 0.211 0.000 0.959 118 N CB 0.431 39.128 38.487 0.350 0.000 1.204 118 N HN 0.593 nan 8.380 nan 0.000 0.550 119 A N -0.281 122.600 122.820 0.102 0.000 2.019 119 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 119 A C 1.678 179.294 177.584 0.054 0.000 1.164 119 A CA 1.249 53.325 52.037 0.065 0.000 0.644 119 A CB -0.638 18.398 19.000 0.060 0.000 0.805 119 A HN 0.747 nan 8.150 nan 0.000 0.449 120 K N -1.683 118.759 120.400 0.071 0.000 2.459 120 K HA 0.213 4.533 4.320 -0.000 0.000 0.193 120 K C 1.084 177.699 176.600 0.024 0.000 1.030 120 K CA 0.486 56.805 56.287 0.053 0.000 1.026 120 K CB 0.012 32.558 32.500 0.077 0.000 0.809 120 K HN 0.650 nan 8.250 nan 0.000 0.504 121 G N 2.063 110.869 108.800 0.010 0.000 2.176 121 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.232 121 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.232 121 G C -0.051 174.794 174.900 -0.092 0.000 0.986 121 G CA -0.261 44.821 45.100 -0.031 0.000 0.643 121 G HN 0.300 nan 8.290 nan 0.000 0.522 122 R N 0.983 121.412 120.500 -0.119 0.000 2.389 122 R HA 0.444 4.784 4.340 -0.000 0.000 0.295 122 R C 0.464 176.419 176.300 -0.575 0.000 1.075 122 R CA -0.453 55.456 56.100 -0.318 0.000 1.005 122 R CB 0.295 30.410 30.300 -0.309 0.000 0.987 122 R HN 0.257 nan 8.270 nan 0.000 0.452 123 R N 3.865 124.008 120.500 -0.594 0.000 2.404 123 R HA 0.287 4.627 4.340 -0.000 0.000 0.291 123 R C -0.880 174.873 176.300 -0.912 0.000 1.025 123 R CA -0.169 55.594 56.100 -0.562 0.000 0.991 123 R CB 0.903 31.010 30.300 -0.321 0.000 1.053 123 R HN 0.395 nan 8.270 nan 0.000 0.479 124 F N 0.237 119.993 119.950 -0.324 0.000 2.551 124 F HA 0.643 5.170 4.527 0.000 0.000 0.316 124 F C -0.002 175.595 175.800 -0.338 0.000 1.089 124 F CA -0.907 56.814 58.000 -0.465 0.000 0.915 124 F CB 2.205 40.763 39.000 -0.738 0.000 1.186 124 F HN 0.493 nan 8.300 nan 0.000 0.456 125 A N 3.000 125.745 122.820 -0.125 0.000 2.486 125 A HA 0.877 5.197 4.320 -0.000 0.000 0.300 125 A C -1.423 176.140 177.584 -0.035 0.000 1.048 125 A CA -0.591 51.395 52.037 -0.086 0.000 0.696 125 A CB 1.256 20.196 19.000 -0.101 0.000 1.278 125 A HN 0.730 nan 8.150 nan 0.000 0.405 126 I N 1.483 122.063 120.570 0.017 0.000 2.433 126 I HA 0.387 4.556 4.170 -0.000 0.000 0.292 126 I C -0.528 175.623 176.117 0.057 0.000 1.001 126 I CA -0.154 61.172 61.300 0.044 0.000 1.119 126 I CB 1.945 39.953 38.000 0.014 0.000 1.289 126 I HN 0.667 nan 8.210 nan 0.000 0.438 127 E N 6.303 126.523 120.200 0.033 0.000 2.255 127 E HA 0.288 4.637 4.350 -0.000 0.000 0.256 127 E C -1.555 175.080 176.600 0.058 0.000 0.887 127 E CA -0.773 55.667 56.400 0.067 0.000 0.782 127 E CB 1.816 31.537 29.700 0.034 0.000 1.214 127 E HN 0.380 nan 8.360 nan 0.000 0.417 128 Y N 1.648 122.010 120.300 0.104 0.000 2.465 128 Y HA -0.052 4.498 4.550 -0.001 0.000 0.331 128 Y C 1.997 177.941 175.900 0.074 0.000 1.102 128 Y CA 0.698 58.858 58.100 0.099 0.000 1.358 128 Y CB 0.900 39.418 38.460 0.096 0.000 1.213 128 Y HN 0.567 nan 8.280 nan 0.000 0.525 129 T N -1.571 113.102 114.554 0.199 0.000 3.040 129 T HA 0.184 4.534 4.350 -0.000 0.000 0.252 129 T C 0.139 174.922 174.700 0.138 0.000 1.064 129 T CA 0.072 62.253 62.100 0.135 0.000 1.110 129 T CB -0.008 68.916 68.868 0.094 0.000 0.921 129 T HN 0.209 nan 8.240 nan 0.000 0.480 130 V N 3.002 123.024 119.914 0.180 0.000 2.444 130 V HA 0.476 4.596 4.120 -0.000 0.000 0.294 130 V C 0.947 177.147 176.094 0.176 0.000 1.022 130 V CA -0.331 62.060 62.300 0.151 0.000 0.850 130 V CB 1.563 33.463 31.823 0.127 0.000 0.992 130 V HN 0.578 nan 8.190 nan 0.000 0.426 131 T N 0.271 114.886 114.554 0.102 0.000 3.044 131 T HA 0.386 4.735 4.350 -0.000 0.000 0.260 131 T C 0.238 174.943 174.700 0.008 0.000 1.019 131 T CA -0.079 62.035 62.100 0.024 0.000 0.921 131 T CB 0.458 69.340 68.868 0.023 0.000 1.053 131 T HN 0.520 nan 8.240 nan 0.000 0.533 132 E N -0.206 120.025 120.200 0.053 0.000 2.369 132 E HA 0.624 4.973 4.350 -0.000 0.000 0.270 132 E C 0.133 176.788 176.600 0.092 0.000 0.909 132 E CA 0.216 56.655 56.400 0.066 0.000 0.775 132 E CB 1.916 31.648 29.700 0.054 0.000 1.270 132 E HN 0.492 nan 8.360 nan 0.000 0.445 133 G N 1.698 110.567 108.800 0.115 0.000 2.660 133 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.247 133 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.247 133 G C -0.132 174.866 174.900 0.164 0.000 1.328 133 G CA -0.140 45.024 45.100 0.108 0.000 0.884 133 G HN 0.567 nan 8.290 nan 0.000 0.531 134 D N 0.576 121.016 120.400 0.067 0.000 2.234 134 D HA 0.045 4.685 4.640 -0.000 0.000 0.205 134 D C 0.883 177.252 176.300 0.115 0.000 0.962 134 D CA 0.882 54.879 54.000 -0.004 0.000 0.855 134 D CB 0.013 40.726 40.800 -0.146 0.000 0.951 134 D HN 0.322 nan 8.370 nan 0.000 0.500 135 N N 1.066 119.826 118.700 0.101 0.000 2.706 135 N HA 0.224 4.964 4.740 -0.000 0.000 0.240 135 N C -0.459 175.125 175.510 0.122 0.000 1.039 135 N CA -0.151 52.959 53.050 0.100 0.000 0.888 135 N CB 1.639 40.159 38.487 0.056 0.000 1.128 135 N HN 0.056 nan 8.380 nan 0.000 0.512 136 L N 1.063 122.383 121.223 0.161 0.000 2.421 136 L HA 0.463 4.803 4.340 -0.000 0.000 0.263 136 L C 0.573 177.553 176.870 0.183 0.000 1.122 136 L CA -0.313 54.647 54.840 0.201 0.000 0.804 136 L CB 0.853 43.069 42.059 0.262 0.000 1.150 136 L HN 0.097 nan 8.230 nan 0.000 0.457 137 K N 1.187 121.718 120.400 0.220 0.000 2.468 137 K HA 0.829 5.149 4.320 -0.000 0.000 0.252 137 K C -1.427 175.226 176.600 0.089 0.000 0.932 137 K CA -0.634 55.727 56.287 0.123 0.000 0.794 137 K CB 2.437 34.998 32.500 0.101 0.000 1.241 137 K HN 0.658 nan 8.250 nan 0.000 0.428 138 A N 2.529 125.311 122.820 -0.064 0.000 2.515 138 A HA 0.497 4.817 4.320 -0.000 0.000 0.298 138 A C -1.373 176.189 177.584 -0.036 0.000 1.059 138 A CA -0.944 50.984 52.037 -0.182 0.000 0.698 138 A CB 0.999 19.643 19.000 -0.593 0.000 1.289 138 A HN 0.860 nan 8.150 nan 0.000 0.404 139 N N 0.357 119.077 118.700 0.032 0.000 2.455 139 N HA 0.472 5.212 4.740 -0.000 0.000 0.280 139 N C -0.965 174.622 175.510 0.129 0.000 1.055 139 N CA -0.475 52.664 53.050 0.149 0.000 0.961 139 N CB 1.708 40.275 38.487 0.133 0.000 1.121 139 N HN 0.491 nan 8.380 nan 0.000 0.476 140 L N 4.310 125.635 121.223 0.170 0.000 2.276 140 L HA 0.518 4.858 4.340 -0.000 0.000 0.286 140 L C -1.272 175.651 176.870 0.088 0.000 1.024 140 L CA -0.368 54.548 54.840 0.127 0.000 0.826 140 L CB 0.435 42.586 42.059 0.153 0.000 1.211 140 L HN 0.491 nan 8.230 nan 0.000 0.422 141 I N 6.445 127.022 120.570 0.011 0.000 2.339 141 I HA 0.374 4.544 4.170 -0.000 0.000 0.290 141 I C -0.426 175.602 176.117 -0.149 0.000 0.994 141 I CA -0.426 60.861 61.300 -0.022 0.000 1.191 141 I CB 1.366 39.331 38.000 -0.058 0.000 1.343 141 I HN 0.478 nan 8.210 nan 0.000 0.458 142 I N 5.638 126.110 120.570 -0.164 0.000 2.312 142 I HA 0.382 4.552 4.170 -0.000 0.000 0.290 142 I C 1.001 176.956 176.117 -0.270 0.000 1.008 142 I CA -0.145 60.979 61.300 -0.292 0.000 1.226 142 I CB 1.257 39.073 38.000 -0.307 0.000 1.371 142 I HN 0.650 nan 8.210 nan 0.000 0.468 143 G N 0.000 108.550 108.800 -0.416 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 44.917 45.100 -0.306 0.000 0.502 143 G HN 0.000 nan 8.290 nan 0.000 0.925