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 3b9j_1_I DATA FIRST_RESID 3 DATA SEQUENCE ADELVFFVNG KKVVEKNADP ETTLLAYLRR KLGLRGTKLG CGEGGCGACT DATA SEQUENCE VMLSKYDRLQ DKIIHFSANA CLAPICTLHH VAVTTVEGIG STKTRLHPVQ DATA SEQUENCE ERIAKSHGSQ CGFCTPGIVM SMYTLLRNQP EPTVEEIEDA FQGNLCRCTG DATA SEQUENCE YRPILQGFRT FA 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.577 177.584 -0.011 0.000 1.274 3 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 3 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 4 D N 1.136 121.521 120.400 -0.025 0.000 2.354 4 D HA 0.428 5.068 4.640 -0.000 0.000 0.247 4 D C -0.469 175.818 176.300 -0.021 0.000 1.138 4 D CA 0.018 53.997 54.000 -0.035 0.000 0.958 4 D CB 0.794 41.545 40.800 -0.081 0.000 1.144 4 D HN 0.459 nan 8.370 nan 0.000 0.458 5 E N 0.219 120.417 120.200 -0.004 0.000 2.313 5 E HA 0.292 4.642 4.350 -0.000 0.000 0.272 5 E C -0.614 176.021 176.600 0.059 0.000 1.038 5 E CA -0.716 55.705 56.400 0.035 0.000 0.863 5 E CB 1.466 31.201 29.700 0.058 0.000 1.060 5 E HN 0.086 nan 8.360 nan 0.000 0.402 6 L N 3.583 124.872 121.223 0.110 0.000 2.280 6 L HA 0.289 4.629 4.340 -0.000 0.000 0.287 6 L C -1.342 175.694 176.870 0.276 0.000 1.023 6 L CA -0.558 54.423 54.840 0.235 0.000 0.819 6 L CB 1.317 43.489 42.059 0.188 0.000 1.212 6 L HN 0.216 nan 8.230 nan 0.000 0.420 7 V N 7.018 127.167 119.914 0.392 0.000 2.378 7 V HA 0.587 4.707 4.120 -0.000 0.000 0.288 7 V C -0.235 175.976 176.094 0.195 0.000 1.016 7 V CA -0.416 61.966 62.300 0.137 0.000 0.840 7 V CB 0.749 32.650 31.823 0.130 0.000 0.994 7 V HN 0.712 nan 8.190 nan 0.000 0.431 8 F N 2.505 122.358 119.950 -0.162 0.000 2.824 8 F HA 0.903 5.430 4.527 -0.000 0.000 0.330 8 F C -1.641 173.914 175.800 -0.409 0.000 1.175 8 F CA -1.518 56.421 58.000 -0.102 0.000 0.974 8 F CB 1.553 40.554 39.000 0.001 0.000 1.430 8 F HN 0.215 nan 8.300 nan 0.000 0.507 9 F N 0.974 121.007 119.950 0.139 0.000 2.520 9 F HA 0.701 5.228 4.527 -0.000 0.000 0.322 9 F C -0.720 175.150 175.800 0.117 0.000 1.103 9 F CA -1.212 56.803 58.000 0.024 0.000 0.926 9 F CB 2.246 41.257 39.000 0.018 0.000 1.154 9 F HN 0.324 nan 8.300 nan 0.000 0.453 10 V N 3.224 123.235 119.914 0.161 0.000 2.444 10 V HA 0.310 4.430 4.120 -0.000 0.000 0.294 10 V C -0.393 175.763 176.094 0.103 0.000 1.022 10 V CA -1.303 61.089 62.300 0.153 0.000 0.850 10 V CB 1.387 33.290 31.823 0.133 0.000 0.992 10 V HN 0.825 nan 8.190 nan 0.000 0.426 11 N N 4.137 122.884 118.700 0.079 0.000 2.716 11 N HA -0.229 4.511 4.740 -0.000 0.000 0.250 11 N C 1.215 176.761 175.510 0.059 0.000 1.033 11 N CA 1.599 54.671 53.050 0.037 0.000 0.727 11 N CB -1.046 37.447 38.487 0.009 0.000 0.950 11 N HN 1.540 nan 8.380 nan 0.000 0.541 12 G N -1.415 107.448 108.800 0.106 0.000 2.253 12 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.251 12 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.251 12 G C 0.064 175.101 174.900 0.228 0.000 0.998 12 G CA 0.832 46.003 45.100 0.117 0.000 0.621 12 G HN 0.697 nan 8.290 nan 0.000 0.524 13 K N 0.967 121.479 120.400 0.186 0.000 2.185 13 K HA 0.593 4.913 4.320 -0.000 0.000 0.269 13 K C 0.265 176.854 176.600 -0.018 0.000 0.987 13 K CA -0.772 55.576 56.287 0.102 0.000 0.865 13 K CB 0.810 33.323 32.500 0.022 0.000 1.090 13 K HN 0.178 nan 8.250 nan 0.000 0.450 14 K N 3.240 123.533 120.400 -0.177 0.000 2.339 14 K HA 0.171 4.491 4.320 -0.000 0.000 0.286 14 K C -1.173 175.119 176.600 -0.513 0.000 1.050 14 K CA -0.533 55.324 56.287 -0.716 0.000 0.956 14 K CB 0.798 32.942 32.500 -0.594 0.000 0.990 14 K HN 0.334 nan 8.250 nan 0.000 0.475 15 V N 5.546 125.044 119.914 -0.693 0.000 2.370 15 V HA 0.243 4.363 4.120 -0.000 0.000 0.283 15 V C -0.620 175.167 176.094 -0.512 0.000 1.023 15 V CA -0.886 61.056 62.300 -0.596 0.000 0.857 15 V CB 1.569 32.820 31.823 -0.954 0.000 0.985 15 V HN 0.541 nan 8.190 nan 0.000 0.443 16 V N 4.296 124.049 119.914 -0.270 0.000 2.334 16 V HA 0.411 4.531 4.120 -0.000 0.000 0.281 16 V C -0.114 175.947 176.094 -0.055 0.000 1.016 16 V CA -0.579 61.636 62.300 -0.142 0.000 0.832 16 V CB 1.595 33.367 31.823 -0.085 0.000 0.999 16 V HN 0.924 nan 8.190 nan 0.000 0.439 17 E N 4.058 124.257 120.200 -0.000 0.000 2.073 17 E HA 0.345 4.695 4.350 -0.000 0.000 0.269 17 E C 0.609 177.251 176.600 0.069 0.000 0.917 17 E CA -0.222 56.227 56.400 0.082 0.000 0.757 17 E CB 1.280 31.070 29.700 0.149 0.000 1.111 17 E HN 0.514 nan 8.360 nan 0.000 0.410 18 K N 2.783 123.215 120.400 0.054 0.000 2.296 18 K HA 0.135 4.455 4.320 -0.000 0.000 0.200 18 K C 0.173 176.797 176.600 0.040 0.000 1.048 18 K CA 0.617 56.927 56.287 0.038 0.000 0.966 18 K CB 0.306 32.822 32.500 0.026 0.000 0.754 18 K HN 0.394 nan 8.250 nan 0.000 0.466 19 N N 0.871 119.604 118.700 0.056 0.000 2.599 19 N HA 0.153 4.893 4.740 -0.000 0.000 0.309 19 N C -1.203 174.348 175.510 0.068 0.000 1.743 19 N CA -0.127 52.954 53.050 0.051 0.000 0.918 19 N CB 1.422 39.935 38.487 0.044 0.000 1.339 19 N HN 0.027 nan 8.380 nan 0.000 0.493 20 A N 0.918 123.782 122.820 0.072 0.000 2.580 20 A HA -0.068 4.252 4.320 -0.000 0.000 0.244 20 A C 0.371 177.989 177.584 0.056 0.000 1.045 20 A CA 0.502 52.586 52.037 0.077 0.000 0.761 20 A CB 0.198 19.229 19.000 0.050 0.000 0.962 20 A HN 0.258 nan 8.150 nan 0.000 0.512 21 D N 3.554 123.996 120.400 0.070 0.000 2.317 21 D HA 0.249 4.889 4.640 -0.000 0.000 0.252 21 D C -1.444 174.877 176.300 0.035 0.000 1.174 21 D CA -1.620 52.410 54.000 0.049 0.000 0.866 21 D CB 1.308 42.143 40.800 0.057 0.000 1.127 21 D HN 0.197 nan 8.370 nan 0.000 0.467 22 P HA -0.148 nan 4.420 nan 0.000 0.218 22 P C 0.611 177.917 177.300 0.010 0.000 1.146 22 P CA 1.153 64.256 63.100 0.006 0.000 0.820 22 P CB 0.333 32.034 31.700 0.002 0.000 0.778 23 E N -1.738 118.475 120.200 0.021 0.000 2.435 23 E HA 0.007 4.356 4.350 -0.000 0.000 0.195 23 E C 0.082 176.702 176.600 0.034 0.000 1.029 23 E CA 0.312 56.727 56.400 0.024 0.000 0.865 23 E CB -0.224 29.490 29.700 0.025 0.000 0.833 23 E HN 0.245 nan 8.360 nan 0.000 0.510 24 T N 2.077 116.660 114.554 0.048 0.000 2.814 24 T HA 0.096 4.446 4.350 -0.000 0.000 0.297 24 T C 0.366 175.100 174.700 0.056 0.000 0.956 24 T CA -0.261 61.886 62.100 0.078 0.000 1.123 24 T CB 1.035 69.989 68.868 0.144 0.000 0.902 24 T HN 0.118 nan 8.240 nan 0.000 0.528 25 T N 1.295 115.888 114.554 0.066 0.000 2.899 25 T HA 0.325 4.675 4.350 -0.000 0.000 0.284 25 T C 1.278 176.023 174.700 0.075 0.000 1.004 25 T CA -1.004 61.124 62.100 0.046 0.000 1.043 25 T CB 0.780 69.675 68.868 0.045 0.000 1.013 25 T HN 0.252 nan 8.240 nan 0.000 0.518 26 L N 1.255 122.497 121.223 0.031 0.000 2.141 26 L HA 0.112 4.452 4.340 -0.000 0.000 0.209 26 L C 2.069 179.009 176.870 0.116 0.000 1.094 26 L CA 1.393 56.263 54.840 0.050 0.000 0.763 26 L CB -1.330 40.714 42.059 -0.025 0.000 0.908 26 L HN 0.800 nan 8.230 nan 0.000 0.437 27 L N -0.154 121.118 121.223 0.081 0.000 1.994 27 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 27 L C 2.551 179.475 176.870 0.090 0.000 1.071 27 L CA 2.139 57.024 54.840 0.075 0.000 0.745 27 L CB -1.141 40.951 42.059 0.055 0.000 0.892 27 L HN 0.241 nan 8.230 nan 0.000 0.431 28 A N -1.402 121.475 122.820 0.094 0.000 1.892 28 A HA -0.325 3.995 4.320 -0.000 0.000 0.218 28 A C 2.333 179.981 177.584 0.106 0.000 1.188 28 A CA 2.181 54.270 52.037 0.087 0.000 0.631 28 A CB -1.346 17.705 19.000 0.085 0.000 0.822 28 A HN 0.641 nan 8.150 nan 0.000 0.447 29 Y N 0.225 120.556 120.300 0.051 0.000 2.145 29 Y HA -0.153 4.397 4.550 -0.000 0.000 0.286 29 Y C 2.140 178.085 175.900 0.076 0.000 1.145 29 Y CA 1.939 60.085 58.100 0.077 0.000 1.148 29 Y CB -0.230 38.304 38.460 0.123 0.000 0.981 29 Y HN 0.233 nan 8.280 nan 0.000 0.507 30 L N -0.419 120.965 121.223 0.267 0.000 2.012 30 L HA -0.270 4.070 4.340 -0.000 0.000 0.210 30 L C 2.524 179.424 176.870 0.050 0.000 1.073 30 L CA 1.748 56.684 54.840 0.160 0.000 0.748 30 L CB -0.504 41.633 42.059 0.130 0.000 0.891 30 L HN 0.145 nan 8.230 nan 0.000 0.431 31 R N -0.676 119.846 120.500 0.037 0.000 2.093 31 R HA -0.014 4.326 4.340 -0.000 0.000 0.224 31 R C 2.195 178.484 176.300 -0.017 0.000 1.101 31 R CA 0.928 57.035 56.100 0.012 0.000 0.979 31 R CB 0.018 30.332 30.300 0.024 0.000 0.877 31 R HN 0.298 nan 8.270 nan 0.000 0.441 32 R N -0.836 119.639 120.500 -0.042 0.000 2.344 32 R HA 0.144 4.484 4.340 -0.000 0.000 0.209 32 R C 1.810 178.031 176.300 -0.131 0.000 0.886 32 R CA -0.015 56.047 56.100 -0.063 0.000 1.040 32 R CB 0.489 30.766 30.300 -0.040 0.000 1.114 32 R HN -0.143 nan 8.270 nan 0.000 0.547 33 K N 0.803 121.058 120.400 -0.241 0.000 2.190 33 K HA 0.194 4.514 4.320 -0.000 0.000 0.202 33 K C 1.570 178.005 176.600 -0.275 0.000 1.045 33 K CA 0.842 56.896 56.287 -0.388 0.000 0.976 33 K CB 0.316 32.249 32.500 -0.944 0.000 0.849 33 K HN 0.085 nan 8.250 nan 0.000 0.468 34 L N -0.017 121.084 121.223 -0.204 0.000 2.567 34 L HA 0.167 4.507 4.340 -0.000 0.000 0.225 34 L C 0.831 177.675 176.870 -0.044 0.000 1.119 34 L CA 0.518 55.310 54.840 -0.078 0.000 0.871 34 L CB -0.016 42.055 42.059 0.021 0.000 1.036 34 L HN 0.402 nan 8.230 nan 0.000 0.459 35 G N 1.231 110.002 108.800 -0.047 0.000 2.198 35 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.260 35 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.260 35 G C 0.056 174.948 174.900 -0.013 0.000 1.025 35 G CA -0.056 45.027 45.100 -0.028 0.000 0.769 35 G HN 0.277 nan 8.290 nan 0.000 0.507 36 L N -0.372 120.848 121.223 -0.004 0.000 2.387 36 L HA 0.476 4.816 4.340 -0.000 0.000 0.259 36 L C 1.361 178.229 176.870 -0.002 0.000 1.050 36 L CA -0.726 54.114 54.840 0.001 0.000 0.922 36 L CB 1.113 43.181 42.059 0.015 0.000 1.280 36 L HN 0.122 nan 8.230 nan 0.000 0.449 37 R N 0.766 121.260 120.500 -0.010 0.000 2.359 37 R HA 0.132 4.472 4.340 -0.000 0.000 0.231 37 R C 1.901 178.178 176.300 -0.038 0.000 0.913 37 R CA 0.253 56.346 56.100 -0.012 0.000 1.075 37 R CB 0.531 30.832 30.300 0.001 0.000 1.087 37 R HN 0.693 nan 8.270 nan 0.000 0.515 38 G N -0.048 108.724 108.800 -0.048 0.000 2.448 38 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.218 38 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.218 38 G C 0.467 175.301 174.900 -0.110 0.000 1.135 38 G CA 0.369 45.421 45.100 -0.080 0.000 0.784 38 G HN 0.166 nan 8.290 nan 0.000 0.543 39 T N 2.455 116.963 114.554 -0.077 0.000 2.779 39 T HA 0.390 4.740 4.350 -0.000 0.000 0.296 39 T C 0.018 174.664 174.700 -0.090 0.000 0.938 39 T CA -0.067 61.988 62.100 -0.075 0.000 1.119 39 T CB 1.268 70.119 68.868 -0.030 0.000 0.891 39 T HN -0.008 nan 8.240 nan 0.000 0.526 40 K N 2.124 122.436 120.400 -0.147 0.000 2.185 40 K HA 0.541 4.861 4.320 -0.000 0.000 0.240 40 K C -0.626 175.973 176.600 -0.001 0.000 0.983 40 K CA -1.114 55.070 56.287 -0.171 0.000 0.873 40 K CB 1.873 33.996 32.500 -0.627 0.000 1.118 40 K HN 0.358 nan 8.250 nan 0.000 0.441 41 L N 0.541 121.841 121.223 0.129 0.000 2.287 41 L HA 0.456 4.795 4.340 -0.000 0.000 0.287 41 L C 0.695 177.724 176.870 0.265 0.000 1.022 41 L CA 0.466 55.402 54.840 0.161 0.000 0.814 41 L CB 1.279 43.416 42.059 0.129 0.000 1.217 41 L HN 0.826 nan 8.230 nan 0.000 0.420 42 G N 2.062 110.979 108.800 0.194 0.000 2.728 42 G HA2 0.089 4.049 3.960 -0.000 0.000 0.203 42 G HA3 0.089 4.049 3.960 -0.000 0.000 0.203 42 G C 0.754 175.719 174.900 0.108 0.000 1.073 42 G CA 0.734 45.949 45.100 0.191 0.000 0.778 42 G HN 0.864 nan 8.290 nan 0.000 0.553 43 C N -3.579 115.773 119.300 0.088 0.000 4.673 43 C HA 0.536 4.996 4.460 -0.000 0.000 0.528 43 C C 2.064 177.086 174.990 0.053 0.000 1.406 43 C CA 0.641 59.697 59.018 0.063 0.000 2.438 43 C CB 0.216 27.992 27.740 0.061 0.000 3.494 43 C HN 1.467 nan 8.230 nan 0.000 0.537 44 G N 2.616 111.449 108.800 0.056 0.000 2.166 44 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.260 44 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.260 44 G C 0.230 175.154 174.900 0.040 0.000 0.986 44 G CA 1.215 46.343 45.100 0.047 0.000 0.683 44 G HN 1.038 nan 8.290 nan 0.000 0.527 45 E N -1.846 118.378 120.200 0.041 0.000 2.759 45 E HA 0.457 4.807 4.350 -0.000 0.000 0.220 45 E C 1.451 178.074 176.600 0.037 0.000 0.974 45 E CA 0.205 56.626 56.400 0.035 0.000 1.148 45 E CB 0.514 30.233 29.700 0.032 0.000 1.059 45 E HN 1.429 nan 8.360 nan 0.000 0.493 46 G N 0.767 109.593 108.800 0.043 0.000 2.175 46 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.244 46 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.244 46 G C 0.911 175.841 174.900 0.050 0.000 0.982 46 G CA -0.025 45.101 45.100 0.045 0.000 0.641 46 G HN 0.513 nan 8.290 nan 0.000 0.527 47 G N -0.370 108.462 108.800 0.053 0.000 2.662 47 G HA2 0.222 4.182 3.960 -0.000 0.000 0.212 47 G HA3 0.222 4.182 3.960 -0.000 0.000 0.212 47 G C 1.812 176.755 174.900 0.072 0.000 1.141 47 G CA 1.976 47.111 45.100 0.057 0.000 0.797 47 G HN 1.500 nan 8.290 nan 0.000 0.531 48 C N -1.667 117.681 119.300 0.080 0.000 3.019 48 C HA 0.555 5.015 4.460 -0.000 0.000 0.295 48 C C 2.141 177.193 174.990 0.104 0.000 1.256 48 C CA 0.422 59.498 59.018 0.098 0.000 1.706 48 C CB -0.300 27.502 27.740 0.103 0.000 2.153 48 C HN 1.036 nan 8.230 nan 0.000 0.618 49 G N 1.165 110.018 108.800 0.089 0.000 2.258 49 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.274 49 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.274 49 G C 1.117 176.059 174.900 0.071 0.000 1.021 49 G CA 0.687 45.838 45.100 0.085 0.000 0.798 49 G HN 1.423 nan 8.290 nan 0.000 0.507 50 A N -0.683 122.176 122.820 0.064 0.000 2.014 50 A HA 0.139 4.459 4.320 -0.000 0.000 0.218 50 A C 2.480 180.052 177.584 -0.019 0.000 1.163 50 A CA 2.169 54.219 52.037 0.023 0.000 0.652 50 A CB -0.647 18.394 19.000 0.067 0.000 0.808 50 A HN 1.790 nan 8.150 nan 0.000 0.449 51 C N -1.123 118.185 119.300 0.014 0.000 2.559 51 C HA 0.337 4.797 4.460 -0.000 0.000 0.300 51 C C 0.745 175.742 174.990 0.012 0.000 1.288 51 C CA -0.479 58.544 59.018 0.007 0.000 1.699 51 C CB -2.340 25.418 27.740 0.028 0.000 1.819 51 C HN 0.324 nan 8.230 nan 0.000 0.600 52 T N 2.877 117.443 114.554 0.019 0.000 2.867 52 T HA 0.397 4.747 4.350 -0.000 0.000 0.297 52 T C 0.339 175.040 174.700 0.001 0.000 0.989 52 T CA 0.588 62.703 62.100 0.026 0.000 1.159 52 T CB 0.600 69.499 68.868 0.051 0.000 0.928 52 T HN 0.824 nan 8.240 nan 0.000 0.538 53 V N 1.689 121.600 119.914 -0.006 0.000 3.113 53 V HA 0.744 4.864 4.120 -0.000 0.000 0.316 53 V C -0.427 175.637 176.094 -0.050 0.000 1.125 53 V CA -1.478 60.802 62.300 -0.032 0.000 1.026 53 V CB 2.253 34.059 31.823 -0.029 0.000 1.080 53 V HN 0.860 nan 8.190 nan 0.000 0.444 54 M N 2.705 122.261 119.600 -0.073 0.000 2.300 54 M HA 0.620 5.100 4.480 -0.000 0.000 0.348 54 M C -1.618 174.575 176.300 -0.178 0.000 1.151 54 M CA -0.637 54.599 55.300 -0.106 0.000 1.046 54 M CB 1.304 33.887 32.600 -0.029 0.000 1.647 54 M HN 0.743 nan 8.290 nan 0.000 0.451 55 L N 3.106 124.089 121.223 -0.401 0.000 2.334 55 L HA 0.612 4.952 4.340 -0.000 0.000 0.276 55 L C -0.571 176.016 176.870 -0.472 0.000 1.014 55 L CA -0.634 53.916 54.840 -0.483 0.000 0.815 55 L CB 2.153 43.782 42.059 -0.718 0.000 1.268 55 L HN 0.682 nan 8.230 nan 0.000 0.428 56 S N 1.877 117.482 115.700 -0.158 0.000 2.526 56 S HA 0.722 5.192 4.470 -0.000 0.000 0.293 56 S C -1.067 173.542 174.600 0.015 0.000 1.092 56 S CA -0.908 57.287 58.200 -0.010 0.000 0.980 56 S CB 2.262 65.570 63.200 0.180 0.000 1.048 56 S HN 0.663 nan 8.310 nan 0.000 0.483 57 K N 0.646 121.064 120.400 0.031 0.000 2.568 57 K HA 0.415 4.735 4.320 -0.000 0.000 0.273 57 K C -1.905 174.739 176.600 0.074 0.000 0.951 57 K CA -0.955 55.386 56.287 0.090 0.000 0.854 57 K CB 1.045 33.635 32.500 0.151 0.000 1.424 57 K HN 0.510 nan 8.250 nan 0.000 0.427 58 Y N 2.260 122.559 120.300 -0.002 0.000 2.393 58 Y HA 0.110 4.660 4.550 -0.000 0.000 0.338 58 Y C -0.270 175.632 175.900 0.004 0.000 1.029 58 Y CA -0.181 57.909 58.100 -0.016 0.000 1.239 58 Y CB 0.860 39.309 38.460 -0.018 0.000 1.170 58 Y HN 0.683 nan 8.280 nan 0.000 0.515 59 D N 6.105 126.106 120.400 -0.665 0.000 2.344 59 D HA 0.075 4.715 4.640 -0.000 0.000 0.253 59 D C -0.146 175.654 176.300 -0.833 0.000 1.255 59 D CA 0.002 53.670 54.000 -0.553 0.000 0.894 59 D CB 0.280 40.853 40.800 -0.378 0.000 1.067 59 D HN 0.856 nan 8.370 nan 0.000 0.492 60 R N 2.809 123.094 120.500 -0.357 0.000 2.878 60 R HA 0.496 4.836 4.340 -0.000 0.000 0.239 60 R C 0.815 177.054 176.300 -0.101 0.000 1.515 60 R CA 0.608 56.647 56.100 -0.102 0.000 1.210 60 R CB -0.731 29.628 30.300 0.099 0.000 1.209 60 R HN 0.651 nan 8.270 nan 0.000 0.610 61 L N -1.156 119.979 121.223 -0.147 0.000 1.310 61 L HA 0.261 4.601 4.340 -0.000 0.000 0.036 61 L C 1.910 178.714 176.870 -0.111 0.000 1.639 61 L CA 1.051 55.832 54.840 -0.097 0.000 1.046 61 L CB -1.378 40.627 42.059 -0.090 0.000 2.006 61 L HN 1.000 nan 8.230 nan 0.000 0.412 62 Q N 0.874 120.581 119.800 -0.155 0.000 2.591 62 Q HA 0.125 4.465 4.340 -0.000 0.000 0.219 62 Q C 1.267 177.193 176.000 -0.124 0.000 0.981 62 Q CA 2.302 58.028 55.803 -0.128 0.000 0.945 62 Q CB -1.279 nan 28.738 nan 0.000 0.985 62 Q HN 1.489 nan 8.270 nan 0.000 0.542 63 D N -0.238 120.077 120.400 -0.141 0.000 4.528 63 D HA -0.321 4.318 4.640 -0.000 0.000 0.253 63 D C -0.108 176.011 176.300 -0.301 0.000 0.519 63 D CA 2.307 56.251 54.000 -0.093 0.000 1.128 63 D CB -0.889 39.974 40.800 0.105 0.000 0.662 63 D HN 0.663 nan 8.370 nan 0.000 0.364 64 K N 0.438 120.795 120.400 -0.070 0.000 5.839 64 K HA -0.144 4.176 4.320 -0.000 0.000 0.640 64 K C -0.254 176.256 176.600 -0.151 0.000 2.290 64 K CA 1.058 57.289 56.287 -0.093 0.000 1.667 64 K CB -0.336 32.094 32.500 -0.115 0.000 1.869 64 K HN 0.305 nan 8.250 nan 0.000 0.270 65 I N 5.482 126.026 120.570 -0.044 0.000 2.441 65 I HA 0.209 4.379 4.170 -0.000 0.000 0.287 65 I C 0.765 176.707 176.117 -0.292 0.000 1.049 65 I CA -0.514 60.723 61.300 -0.105 0.000 1.381 65 I CB 0.442 38.407 38.000 -0.059 0.000 1.409 65 I HN 0.423 nan 8.210 nan 0.000 0.523 66 I N 4.038 124.434 120.570 -0.289 0.000 2.530 66 I HA 0.509 4.679 4.170 -0.000 0.000 0.297 66 I C -1.099 174.851 176.117 -0.278 0.000 1.011 66 I CA -0.621 60.534 61.300 -0.241 0.000 1.107 66 I CB 2.120 40.096 38.000 -0.039 0.000 1.285 66 I HN 0.468 nan 8.210 nan 0.000 0.436 67 H N 6.477 125.613 119.070 0.109 0.000 2.658 67 H HA 0.580 5.136 4.556 -0.000 0.000 0.337 67 H C -1.193 174.203 175.328 0.112 0.000 1.009 67 H CA -0.398 55.661 56.048 0.017 0.000 1.231 67 H CB 1.722 31.465 29.762 -0.032 0.000 1.508 67 H HN 0.710 nan 8.280 nan 0.000 0.517 68 F N -0.346 119.663 119.950 0.098 0.000 2.626 68 F HA 0.576 5.103 4.527 -0.000 0.000 0.311 68 F C -0.011 175.813 175.800 0.040 0.000 1.088 68 F CA -1.321 56.703 58.000 0.040 0.000 0.949 68 F CB 1.047 40.052 39.000 0.009 0.000 1.322 68 F HN 0.330 nan 8.300 nan 0.000 0.461 69 S N 1.223 117.021 115.700 0.163 0.000 2.617 69 S HA 0.892 5.362 4.470 -0.000 0.000 0.269 69 S C -0.442 174.268 174.600 0.182 0.000 1.292 69 S CA 0.064 58.316 58.200 0.088 0.000 1.010 69 S CB 1.280 64.522 63.200 0.069 0.000 0.944 69 S HN 1.611 nan 8.310 nan 0.000 0.536 70 A N 1.506 124.383 122.820 0.094 0.000 2.609 70 A HA 0.676 4.996 4.320 -0.000 0.000 0.291 70 A C -1.224 176.398 177.584 0.063 0.000 1.096 70 A CA -1.060 51.046 52.037 0.116 0.000 0.684 70 A CB 1.025 20.108 19.000 0.137 0.000 1.282 70 A HN 0.753 nan 8.150 nan 0.000 0.412 71 N N 1.138 119.875 118.700 0.062 0.000 2.439 71 N HA 0.421 5.161 4.740 -0.000 0.000 0.249 71 N C 0.973 176.505 175.510 0.037 0.000 1.003 71 N CA 0.483 53.562 53.050 0.048 0.000 0.942 71 N CB 1.671 40.188 38.487 0.050 0.000 1.115 71 N HN 0.752 nan 8.380 nan 0.000 0.505 72 A N 1.583 124.421 122.820 0.029 0.000 2.015 72 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 72 A C 2.233 179.835 177.584 0.030 0.000 1.163 72 A CA 1.140 53.191 52.037 0.023 0.000 0.646 72 A CB -0.624 18.390 19.000 0.023 0.000 0.806 72 A HN 0.862 nan 8.150 nan 0.000 0.448 73 C N -1.965 117.357 119.300 0.036 0.000 2.419 73 C HA 0.176 4.636 4.460 -0.000 0.000 0.283 73 C C 1.928 176.938 174.990 0.033 0.000 1.373 73 C CA 0.822 59.863 59.018 0.039 0.000 1.781 73 C CB -1.438 26.329 27.740 0.045 0.000 1.886 73 C HN 0.460 nan 8.230 nan 0.000 0.520 74 L N 0.416 121.657 121.223 0.029 0.000 2.766 74 L HA 0.368 4.708 4.340 -0.000 0.000 0.242 74 L C 1.354 178.233 176.870 0.016 0.000 1.136 74 L CA 0.152 55.006 54.840 0.024 0.000 0.933 74 L CB -0.080 41.995 42.059 0.027 0.000 1.241 74 L HN 0.281 nan 8.230 nan 0.000 0.522 75 A N 1.654 124.480 122.820 0.010 0.000 2.279 75 A HA 0.531 4.851 4.320 -0.000 0.000 0.306 75 A C -2.406 175.159 177.584 -0.032 0.000 1.300 75 A CA -1.277 50.755 52.037 -0.007 0.000 0.925 75 A CB -0.269 18.724 19.000 -0.012 0.000 1.152 75 A HN -0.111 nan 8.150 nan 0.000 0.544 76 P HA 0.131 nan 4.420 nan 0.000 0.271 76 P C 1.018 178.249 177.300 -0.115 0.000 1.216 76 P CA -0.289 62.781 63.100 -0.050 0.000 0.771 76 P CB 0.450 32.130 31.700 -0.034 0.000 0.864 77 I N -0.360 120.119 120.570 -0.153 0.000 2.567 77 I HA -0.168 4.002 4.170 -0.000 0.000 0.257 77 I C 1.320 177.274 176.117 -0.272 0.000 1.184 77 I CA 1.299 62.403 61.300 -0.328 0.000 1.451 77 I CB -0.923 36.845 38.000 -0.387 0.000 1.089 77 I HN 0.147 nan 8.210 nan 0.000 0.441 78 C N 1.791 121.011 119.300 -0.134 0.000 2.500 78 C HA -0.020 4.440 4.460 -0.000 0.000 0.273 78 C C 2.852 177.805 174.990 -0.062 0.000 1.428 78 C CA 1.361 60.332 59.018 -0.078 0.000 1.766 78 C CB -1.523 26.189 27.740 -0.047 0.000 1.817 78 C HN 0.716 nan 8.230 nan 0.000 0.543 79 T N -2.245 112.264 114.554 -0.074 0.000 3.100 79 T HA 0.142 4.492 4.350 -0.000 0.000 0.253 79 T C 1.085 175.763 174.700 -0.037 0.000 1.118 79 T CA 0.691 62.768 62.100 -0.039 0.000 1.058 79 T CB -0.273 68.579 68.868 -0.027 0.000 0.953 79 T HN 0.473 nan 8.240 nan 0.000 0.515 80 L N 0.644 121.791 121.223 -0.128 0.000 2.653 80 L HA 0.324 4.664 4.340 -0.000 0.000 0.231 80 L C 0.649 177.518 176.870 -0.002 0.000 1.153 80 L CA -0.528 54.204 54.840 -0.181 0.000 0.933 80 L CB -0.595 41.102 42.059 -0.603 0.000 1.175 80 L HN 0.308 nan 8.230 nan 0.000 0.473 81 H N 0.630 119.694 119.070 -0.010 0.000 3.145 81 H HA -0.048 4.508 4.556 -0.000 0.000 0.288 81 H C 0.230 175.670 175.328 0.186 0.000 0.969 81 H CA 0.570 56.662 56.048 0.073 0.000 1.444 81 H CB -0.070 29.665 29.762 -0.045 0.000 1.500 81 H HN 0.150 nan 8.280 nan 0.000 0.552 82 H N 0.831 119.810 119.070 -0.152 0.000 2.969 82 H HA -0.159 4.397 4.556 -0.000 0.000 0.269 82 H C -0.766 174.626 175.328 0.107 0.000 1.230 82 H CA 0.720 56.752 56.048 -0.025 0.000 1.123 82 H CB -2.014 27.690 29.762 -0.098 0.000 1.289 82 H HN 0.277 nan 8.280 nan 0.000 0.364 83 V N -0.470 119.600 119.914 0.260 0.000 2.630 83 V HA 0.799 4.919 4.120 -0.000 0.000 0.305 83 V C 0.605 176.850 176.094 0.252 0.000 1.046 83 V CA -0.343 62.066 62.300 0.182 0.000 0.934 83 V CB 2.115 33.994 31.823 0.093 0.000 1.003 83 V HN 0.487 nan 8.190 nan 0.000 0.451 84 A N 4.049 126.968 122.820 0.165 0.000 2.258 84 A HA 0.737 5.057 4.320 -0.000 0.000 0.316 84 A C -0.550 177.103 177.584 0.116 0.000 1.279 84 A CA -0.441 51.709 52.037 0.188 0.000 0.876 84 A CB 0.757 19.805 19.000 0.080 0.000 1.170 84 A HN 0.636 nan 8.150 nan 0.000 0.520 85 V N 2.451 122.463 119.914 0.162 0.000 2.607 85 V HA 0.503 4.623 4.120 -0.000 0.000 0.289 85 V C 0.429 176.553 176.094 0.050 0.000 1.053 85 V CA -0.030 62.319 62.300 0.081 0.000 0.996 85 V CB 1.438 33.336 31.823 0.126 0.000 0.995 85 V HN 0.883 nan 8.190 nan 0.000 0.476 86 T N 3.006 117.550 114.554 -0.017 0.000 2.841 86 T HA 0.591 4.941 4.350 -0.000 0.000 0.285 86 T C 0.020 174.659 174.700 -0.102 0.000 0.991 86 T CA -0.524 61.533 62.100 -0.072 0.000 0.966 86 T CB 1.609 70.406 68.868 -0.118 0.000 0.962 86 T HN 0.973 nan 8.240 nan 0.000 0.438 87 T N -1.098 113.393 114.554 -0.105 0.000 2.905 87 T HA 0.496 4.846 4.350 -0.000 0.000 0.283 87 T C 1.430 176.034 174.700 -0.160 0.000 1.031 87 T CA -0.630 61.409 62.100 -0.101 0.000 1.002 87 T CB 1.248 70.089 68.868 -0.045 0.000 1.200 87 T HN 0.198 nan 8.240 nan 0.000 0.560 88 V N 1.369 121.203 119.914 -0.133 0.000 2.469 88 V HA -0.129 3.991 4.120 -0.000 0.000 0.251 88 V C 2.570 178.587 176.094 -0.128 0.000 1.064 88 V CA 2.535 64.748 62.300 -0.144 0.000 1.066 88 V CB -1.016 30.752 31.823 -0.092 0.000 0.667 88 V HN 0.944 nan 8.190 nan 0.000 0.461 89 E N -0.015 120.130 120.200 -0.093 0.000 2.347 89 E HA -0.050 4.300 4.350 -0.000 0.000 0.196 89 E C 2.125 178.677 176.600 -0.080 0.000 1.008 89 E CA 1.163 57.523 56.400 -0.067 0.000 0.852 89 E CB -0.706 28.969 29.700 -0.041 0.000 0.783 89 E HN 0.602 nan 8.360 nan 0.000 0.505 90 G N 2.339 111.069 108.800 -0.117 0.000 2.534 90 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.217 90 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.217 90 G C 1.683 176.481 174.900 -0.169 0.000 1.128 90 G CA 0.802 45.825 45.100 -0.127 0.000 0.784 90 G HN 0.475 nan 8.290 nan 0.000 0.542 91 I N -3.523 116.909 120.570 -0.231 0.000 4.035 91 I HA 0.591 4.761 4.170 -0.000 0.000 0.321 91 I C 0.719 176.808 176.117 -0.047 0.000 1.289 91 I CA 0.376 61.515 61.300 -0.269 0.000 1.236 91 I CB 0.838 38.424 38.000 -0.690 0.000 1.076 91 I HN 0.120 nan 8.210 nan 0.000 0.418 92 G N 0.739 109.522 108.800 -0.029 0.000 2.328 92 G HA2 0.418 4.378 3.960 -0.000 0.000 0.299 92 G HA3 0.418 4.378 3.960 -0.000 0.000 0.299 92 G C -1.359 173.548 174.900 0.012 0.000 1.435 92 G CA -0.017 45.101 45.100 0.029 0.000 0.865 92 G HN 0.617 nan 8.290 nan 0.000 0.601 93 S N -2.068 113.645 115.700 0.021 0.000 2.567 93 S HA 0.617 5.087 4.470 -0.000 0.000 0.270 93 S C 0.989 175.600 174.600 0.017 0.000 1.152 93 S CA 0.916 59.124 58.200 0.013 0.000 0.835 93 S CB 1.108 64.310 63.200 0.002 0.000 1.115 93 S HN 2.193 nan 8.310 nan 0.000 0.459 94 T N -0.372 114.190 114.554 0.014 0.000 3.077 94 T HA 0.070 4.420 4.350 -0.000 0.000 0.269 94 T C 1.038 175.744 174.700 0.010 0.000 1.146 94 T CA 0.930 63.038 62.100 0.012 0.000 1.091 94 T CB -0.547 68.326 68.868 0.010 0.000 0.892 94 T HN 0.669 nan 8.240 nan 0.000 0.533 95 K N 0.667 121.072 120.400 0.008 0.000 2.352 95 K HA 0.108 4.428 4.320 -0.000 0.000 0.194 95 K C 2.058 178.662 176.600 0.008 0.000 1.038 95 K CA 1.061 57.352 56.287 0.007 0.000 1.023 95 K CB 0.414 32.916 32.500 0.004 0.000 0.840 95 K HN 0.638 nan 8.250 nan 0.000 0.519 96 T N -2.130 112.431 114.554 0.011 0.000 2.995 96 T HA 0.256 4.606 4.350 -0.000 0.000 0.170 96 T C 0.053 174.763 174.700 0.017 0.000 0.844 96 T CA -0.560 61.548 62.100 0.013 0.000 1.137 96 T CB 0.410 69.286 68.868 0.013 0.000 2.193 96 T HN -0.118 nan 8.240 nan 0.000 0.384 97 R N 0.166 120.680 120.500 0.023 0.000 2.604 97 R HA 0.601 4.941 4.340 -0.000 0.000 0.281 97 R C -1.220 175.106 176.300 0.044 0.000 1.020 97 R CA -0.783 55.334 56.100 0.028 0.000 0.899 97 R CB 1.813 32.128 30.300 0.025 0.000 1.205 97 R HN 0.465 nan 8.270 nan 0.000 0.450 98 L N 3.565 124.817 121.223 0.048 0.000 2.456 98 L HA 0.115 4.455 4.340 -0.000 0.000 0.272 98 L C 0.896 177.831 176.870 0.108 0.000 1.189 98 L CA -0.018 54.868 54.840 0.076 0.000 0.846 98 L CB 0.262 42.363 42.059 0.070 0.000 1.111 98 L HN 0.495 nan 8.230 nan 0.000 0.475 99 H N 4.788 123.893 119.070 0.059 0.000 2.732 99 H HA 0.058 4.614 4.556 -0.000 0.000 0.351 99 H C -1.819 173.593 175.328 0.141 0.000 1.090 99 H CA -1.394 54.713 56.048 0.097 0.000 1.431 99 H CB 1.679 31.502 29.762 0.101 0.000 1.447 99 H HN 0.346 nan 8.280 nan 0.000 0.582 100 P HA -0.237 nan 4.420 nan 0.000 0.219 100 P C 1.739 179.277 177.300 0.398 0.000 1.153 100 P CA 1.247 64.386 63.100 0.066 0.000 0.865 100 P CB 0.216 31.927 31.700 0.019 0.000 0.788 101 V N -0.635 119.602 119.914 0.537 0.000 2.295 101 V HA -0.293 3.826 4.120 -0.000 0.000 0.246 101 V C 2.489 178.875 176.094 0.487 0.000 1.049 101 V CA 1.954 64.570 62.300 0.526 0.000 1.024 101 V CB -1.281 30.724 31.823 0.302 0.000 0.648 101 V HN 0.202 nan 8.190 nan 0.000 0.447 102 Q N -0.604 119.406 119.800 0.350 0.000 2.119 102 Q HA -0.221 4.119 4.340 -0.000 0.000 0.201 102 Q C 2.388 178.490 176.000 0.170 0.000 0.972 102 Q CA 1.654 57.590 55.803 0.221 0.000 0.847 102 Q CB -0.149 28.683 28.738 0.158 0.000 0.903 102 Q HN 0.689 nan 8.270 nan 0.000 0.433 103 E N 0.482 120.784 120.200 0.171 0.000 2.072 103 E HA -0.156 4.194 4.350 -0.000 0.000 0.190 103 E C 2.009 178.662 176.600 0.089 0.000 0.982 103 E CA 0.451 56.912 56.400 0.101 0.000 0.803 103 E CB 0.275 30.024 29.700 0.080 0.000 0.755 103 E HN 0.180 nan 8.360 nan 0.000 0.453 104 R N 0.587 121.196 120.500 0.181 0.000 2.070 104 R HA -0.110 4.230 4.340 -0.000 0.000 0.233 104 R C 2.511 178.815 176.300 0.007 0.000 1.137 104 R CA 0.984 57.172 56.100 0.146 0.000 0.945 104 R CB -0.861 29.678 30.300 0.400 0.000 0.845 104 R HN 0.338 nan 8.270 nan 0.000 0.430 105 I N 0.773 121.357 120.570 0.023 0.000 2.286 105 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 105 I C 2.199 178.245 176.117 -0.119 0.000 1.115 105 I CA 1.193 62.382 61.300 -0.184 0.000 1.392 105 I CB -0.133 37.794 38.000 -0.122 0.000 1.065 105 I HN 0.115 nan 8.210 nan 0.000 0.418 106 A N 0.828 123.618 122.820 -0.051 0.000 1.858 106 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 106 A C 2.284 179.764 177.584 -0.174 0.000 1.190 106 A CA 1.574 53.563 52.037 -0.079 0.000 0.617 106 A CB -0.479 18.503 19.000 -0.029 0.000 0.827 106 A HN 0.347 nan 8.150 nan 0.000 0.443 107 K N 0.221 120.524 120.400 -0.162 0.000 2.217 107 K HA 0.001 4.321 4.320 -0.000 0.000 0.202 107 K C 1.924 178.283 176.600 -0.401 0.000 1.051 107 K CA 1.180 57.322 56.287 -0.242 0.000 0.952 107 K CB -0.162 32.263 32.500 -0.125 0.000 0.736 107 K HN 0.393 nan 8.250 nan 0.000 0.453 108 S N 0.030 115.561 115.700 -0.281 0.000 2.515 108 S HA -0.052 4.418 4.470 -0.000 0.000 0.231 108 S C -0.038 174.488 174.600 -0.124 0.000 0.987 108 S CA 0.245 58.334 58.200 -0.186 0.000 0.936 108 S CB -0.252 62.857 63.200 -0.152 0.000 0.766 108 S HN 0.345 nan 8.310 nan 0.000 0.528 109 H N -1.813 117.217 119.070 -0.066 0.000 2.941 109 H HA -0.130 4.426 4.556 -0.000 0.000 0.279 109 H C 1.069 176.345 175.328 -0.086 0.000 1.247 109 H CA 0.494 56.505 56.048 -0.062 0.000 1.129 109 H CB -1.816 27.918 29.762 -0.048 0.000 1.313 109 H HN 0.494 nan 8.280 nan 0.000 0.384 110 G N -0.067 108.686 108.800 -0.078 0.000 3.088 110 G HA2 0.170 4.130 3.960 -0.000 0.000 0.212 110 G HA3 0.170 4.130 3.960 -0.000 0.000 0.212 110 G C 0.426 175.264 174.900 -0.103 0.000 1.173 110 G CA 0.774 45.797 45.100 -0.127 0.000 0.779 110 G HN 0.293 nan 8.290 nan 0.000 0.540 111 S N -0.813 114.851 115.700 -0.061 0.000 2.647 111 S HA 0.461 4.930 4.470 -0.000 0.000 0.300 111 S C 0.451 175.042 174.600 -0.015 0.000 1.129 111 S CA -0.656 57.521 58.200 -0.038 0.000 1.029 111 S CB 1.674 64.858 63.200 -0.027 0.000 1.007 111 S HN 0.346 nan 8.310 nan 0.000 0.484 112 Q N 1.500 121.290 119.800 -0.016 0.000 2.339 112 Q HA 0.061 4.401 4.340 -0.000 0.000 0.193 112 Q C 2.255 178.261 176.000 0.010 0.000 0.998 112 Q CA 0.943 56.743 55.803 -0.005 0.000 0.847 112 Q CB -0.477 28.249 28.738 -0.021 0.000 0.988 112 Q HN 0.952 nan 8.270 nan 0.000 0.558 113 C N -0.750 118.560 119.300 0.016 0.000 2.464 113 C HA 0.378 4.838 4.460 -0.000 0.000 0.278 113 C C 1.713 176.750 174.990 0.078 0.000 1.375 113 C CA 0.506 59.549 59.018 0.041 0.000 1.761 113 C CB -0.751 27.013 27.740 0.039 0.000 1.944 113 C HN 0.865 nan 8.230 nan 0.000 0.509 114 G N -0.654 108.187 108.800 0.069 0.000 2.194 114 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.236 114 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.236 114 G C 0.389 175.333 174.900 0.074 0.000 0.987 114 G CA 0.429 45.564 45.100 0.059 0.000 0.635 114 G HN 0.536 nan 8.290 nan 0.000 0.520 115 F N 1.510 121.453 119.950 -0.012 0.000 2.407 115 F HA 0.073 4.600 4.527 -0.000 0.000 0.299 115 F C 2.707 178.509 175.800 0.003 0.000 1.097 115 F CA 2.111 60.109 58.000 -0.003 0.000 1.422 115 F CB -0.039 38.959 39.000 -0.003 0.000 1.067 115 F HN 0.572 nan 8.300 nan 0.000 0.539 116 C N -2.328 117.007 119.300 0.059 0.000 2.780 116 C HA 0.152 4.612 4.460 -0.000 0.000 0.267 116 C C 2.397 177.377 174.990 -0.016 0.000 1.266 116 C CA 0.570 59.599 59.018 0.018 0.000 1.709 116 C CB -1.369 26.398 27.740 0.046 0.000 1.975 116 C HN 0.312 nan 8.230 nan 0.000 0.582 117 T N 2.917 117.455 114.554 -0.026 0.000 2.746 117 T HA -0.055 4.295 4.350 -0.000 0.000 0.267 117 T C -0.389 174.311 174.700 0.001 0.000 1.039 117 T CA 2.243 64.339 62.100 -0.008 0.000 1.142 117 T CB -1.308 67.556 68.868 -0.007 0.000 0.866 117 T HN 0.439 nan 8.240 nan 0.000 0.444 118 P HA -0.072 nan 4.420 nan 0.000 0.215 118 P C 1.790 179.081 177.300 -0.015 0.000 1.157 118 P CA 1.287 64.360 63.100 -0.046 0.000 0.874 118 P CB -0.473 31.165 31.700 -0.104 0.000 0.790 119 G N -0.942 107.852 108.800 -0.011 0.000 2.403 119 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.216 119 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.216 119 G C 1.559 176.518 174.900 0.099 0.000 1.154 119 G CA 0.337 45.456 45.100 0.032 0.000 0.784 119 G HN 0.211 nan 8.290 nan 0.000 0.538 120 I N 0.404 121.038 120.570 0.106 0.000 2.179 120 I HA -0.172 3.998 4.170 -0.000 0.000 0.242 120 I C 2.817 179.083 176.117 0.249 0.000 1.088 120 I CA 0.562 61.965 61.300 0.171 0.000 1.357 120 I CB -0.183 37.829 38.000 0.020 0.000 1.051 120 I HN 0.018 nan 8.210 nan 0.000 0.409 121 V N 0.443 120.466 119.914 0.181 0.000 2.278 121 V HA -0.364 3.756 4.120 -0.000 0.000 0.251 121 V C 2.461 178.607 176.094 0.087 0.000 1.062 121 V CA 1.777 64.170 62.300 0.155 0.000 1.038 121 V CB -0.560 31.326 31.823 0.104 0.000 0.646 121 V HN 0.407 nan 8.190 nan 0.000 0.447 122 M N -0.806 118.830 119.600 0.059 0.000 2.319 122 M HA -0.051 4.429 4.480 -0.000 0.000 0.265 122 M C 2.357 178.701 176.300 0.073 0.000 1.068 122 M CA 1.272 56.593 55.300 0.035 0.000 1.118 122 M CB -1.383 31.210 32.600 -0.011 0.000 1.395 122 M HN 0.348 nan 8.290 nan 0.000 0.435 123 S N 0.582 116.353 115.700 0.117 0.000 2.356 123 S HA -0.132 4.338 4.470 -0.000 0.000 0.223 123 S C 1.867 176.446 174.600 -0.035 0.000 1.032 123 S CA 1.307 59.562 58.200 0.092 0.000 1.005 123 S CB -0.212 63.140 63.200 0.254 0.000 0.867 123 S HN 0.378 nan 8.310 nan 0.000 0.449 124 M N 0.451 120.065 119.600 0.023 0.000 2.117 124 M HA -0.063 4.417 4.480 -0.000 0.000 0.262 124 M C 1.741 177.870 176.300 -0.285 0.000 1.065 124 M CA 1.471 56.615 55.300 -0.260 0.000 1.114 124 M CB -0.764 31.519 32.600 -0.529 0.000 1.361 124 M HN 0.396 nan 8.290 nan 0.000 0.408 125 Y N 0.164 120.298 120.300 -0.276 0.000 2.165 125 Y HA -0.237 4.313 4.550 -0.000 0.000 0.286 125 Y C 2.014 177.769 175.900 -0.241 0.000 1.155 125 Y CA 2.411 60.334 58.100 -0.295 0.000 1.164 125 Y CB -0.641 37.636 38.460 -0.306 0.000 0.978 125 Y HN 0.300 nan 8.280 nan 0.000 0.513 126 T N 0.706 115.205 114.554 -0.092 0.000 2.867 126 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 126 T C 1.752 176.348 174.700 -0.173 0.000 1.057 126 T CA 1.246 63.281 62.100 -0.109 0.000 1.136 126 T CB -0.502 68.355 68.868 -0.018 0.000 0.874 126 T HN 0.281 nan 8.240 nan 0.000 0.466 127 L N 1.203 122.296 121.223 -0.217 0.000 2.005 127 L HA 0.117 4.457 4.340 -0.000 0.000 0.207 127 L C 2.101 178.829 176.870 -0.237 0.000 1.072 127 L CA 1.620 56.328 54.840 -0.221 0.000 0.744 127 L CB -0.735 41.156 42.059 -0.280 0.000 0.895 127 L HN 0.207 nan 8.230 nan 0.000 0.433 128 L N -0.631 120.395 121.223 -0.328 0.000 2.265 128 L HA -0.140 4.200 4.340 -0.000 0.000 0.215 128 L C 2.517 179.201 176.870 -0.310 0.000 1.117 128 L CA 0.512 55.160 54.840 -0.319 0.000 0.782 128 L CB -0.630 41.191 42.059 -0.396 0.000 0.914 128 L HN 0.253 nan 8.230 nan 0.000 0.441 129 R N -0.065 120.195 120.500 -0.399 0.000 2.193 129 R HA -0.001 4.339 4.340 -0.000 0.000 0.213 129 R C 1.551 177.786 176.300 -0.109 0.000 1.055 129 R CA 0.663 56.563 56.100 -0.334 0.000 0.995 129 R CB -0.444 29.549 30.300 -0.512 0.000 0.893 129 R HN 0.539 nan 8.270 nan 0.000 0.459 130 N N -0.131 118.517 118.700 -0.087 0.000 2.482 130 N HA -0.056 4.684 4.740 -0.000 0.000 0.179 130 N C 0.069 175.552 175.510 -0.045 0.000 1.039 130 N CA 0.339 53.374 53.050 -0.025 0.000 0.884 130 N CB 0.408 38.887 38.487 -0.013 0.000 1.113 130 N HN -0.018 nan 8.380 nan 0.000 0.440 131 Q N 0.801 120.554 119.800 -0.077 0.000 2.771 131 Q HA 0.344 4.684 4.340 -0.000 0.000 0.247 131 Q C -2.343 173.616 176.000 -0.069 0.000 0.986 131 Q CA -1.945 53.821 55.803 -0.062 0.000 0.713 131 Q CB 1.764 30.466 28.738 -0.060 0.000 1.241 131 Q HN -0.070 nan 8.270 nan 0.000 0.488 132 P HA -0.136 nan 4.420 nan 0.000 0.220 132 P C -0.720 176.585 177.300 0.008 0.000 1.144 132 P CA 1.254 64.334 63.100 -0.034 0.000 0.800 132 P CB 0.378 32.068 31.700 -0.018 0.000 0.772 133 E N -0.656 119.550 120.200 0.009 0.000 3.037 133 E HA 0.242 4.592 4.350 -0.000 0.000 0.220 133 E C -2.486 174.128 176.600 0.022 0.000 1.142 133 E CA -1.857 54.564 56.400 0.034 0.000 0.888 133 E CB 0.849 30.567 29.700 0.030 0.000 1.329 133 E HN 0.231 nan 8.360 nan 0.000 0.409 134 P HA 0.041 nan 4.420 nan 0.000 0.274 134 P C 0.093 177.411 177.300 0.029 0.000 1.256 134 P CA -0.247 62.856 63.100 0.004 0.000 0.795 134 P CB 0.560 32.245 31.700 -0.024 0.000 1.038 135 T N -3.424 111.140 114.554 0.016 0.000 2.927 135 T HA 0.234 4.584 4.350 -0.000 0.000 0.281 135 T C 1.227 175.951 174.700 0.040 0.000 0.998 135 T CA -0.715 61.402 62.100 0.028 0.000 1.019 135 T CB 0.271 69.148 68.868 0.014 0.000 1.061 135 T HN 0.020 nan 8.240 nan 0.000 0.518 136 V N 1.090 121.036 119.914 0.054 0.000 2.720 136 V HA -0.099 4.021 4.120 -0.000 0.000 0.256 136 V C 2.512 178.638 176.094 0.053 0.000 1.082 136 V CA 1.793 64.136 62.300 0.072 0.000 1.101 136 V CB -1.114 30.752 31.823 0.072 0.000 0.693 136 V HN 0.831 nan 8.190 nan 0.000 0.479 137 E N 0.208 120.426 120.200 0.029 0.000 2.046 137 E HA -0.143 4.207 4.350 -0.000 0.000 0.190 137 E C 2.237 178.832 176.600 -0.009 0.000 0.982 137 E CA 1.146 57.554 56.400 0.013 0.000 0.800 137 E CB -0.201 29.503 29.700 0.006 0.000 0.756 137 E HN 0.671 nan 8.360 nan 0.000 0.449 138 E N 0.202 120.388 120.200 -0.023 0.000 2.072 138 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 138 E C 2.114 178.647 176.600 -0.113 0.000 0.985 138 E CA 0.736 57.099 56.400 -0.062 0.000 0.801 138 E CB -0.125 29.538 29.700 -0.060 0.000 0.750 138 E HN 0.209 nan 8.360 nan 0.000 0.452 139 I N 1.296 121.820 120.570 -0.077 0.000 2.091 139 I HA -0.340 3.830 4.170 -0.000 0.000 0.239 139 I C 2.687 178.706 176.117 -0.164 0.000 1.061 139 I CA 1.504 62.738 61.300 -0.110 0.000 1.317 139 I CB -0.278 37.774 38.000 0.086 0.000 1.031 139 I HN 0.169 nan 8.210 nan 0.000 0.401 140 E N 0.704 120.916 120.200 0.021 0.000 2.118 140 E HA -0.284 4.066 4.350 -0.000 0.000 0.195 140 E C 1.650 178.235 176.600 -0.025 0.000 0.992 140 E CA 1.535 57.991 56.400 0.094 0.000 0.804 140 E CB 0.041 29.804 29.700 0.105 0.000 0.741 140 E HN 0.382 nan 8.360 nan 0.000 0.458 141 D N -0.147 120.202 120.400 -0.085 0.000 2.218 141 D HA -0.118 4.522 4.640 -0.000 0.000 0.204 141 D C 1.701 177.900 176.300 -0.168 0.000 0.976 141 D CA 1.014 54.958 54.000 -0.093 0.000 0.853 141 D CB -0.218 40.535 40.800 -0.077 0.000 0.939 141 D HN 0.292 nan 8.370 nan 0.000 0.481 142 A N -0.199 122.401 122.820 -0.366 0.000 1.978 142 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 142 A C 1.574 178.908 177.584 -0.418 0.000 1.170 142 A CA 0.974 52.687 52.037 -0.540 0.000 0.636 142 A CB -0.776 17.634 19.000 -0.983 0.000 0.810 142 A HN 0.305 nan 8.150 nan 0.000 0.448 143 F N -1.223 118.745 119.950 0.030 0.000 2.639 143 F HA 0.268 4.795 4.527 -0.000 0.000 0.300 143 F C 2.541 178.349 175.800 0.014 0.000 1.109 143 F CA 0.299 58.326 58.000 0.045 0.000 1.335 143 F CB -0.184 38.867 39.000 0.084 0.000 1.014 143 F HN 0.352 nan 8.300 nan 0.000 0.537 144 Q N 0.913 120.777 119.800 0.107 0.000 2.224 144 Q HA -0.017 4.323 4.340 -0.000 0.000 0.203 144 Q C 2.066 178.109 176.000 0.072 0.000 0.970 144 Q CA 1.449 57.287 55.803 0.058 0.000 0.865 144 Q CB -1.126 27.624 28.738 0.019 0.000 0.922 144 Q HN 0.447 nan 8.270 nan 0.000 0.445 145 G N -0.016 108.841 108.800 0.096 0.000 3.371 145 G HA2 0.217 4.177 3.960 -0.000 0.000 0.248 145 G HA3 0.217 4.177 3.960 -0.000 0.000 0.248 145 G C 0.087 175.062 174.900 0.124 0.000 1.161 145 G CA -0.229 44.928 45.100 0.094 0.000 0.796 145 G HN 0.385 nan 8.290 nan 0.000 0.539 146 N N 0.557 119.356 118.700 0.164 0.000 2.461 146 N HA 0.379 5.119 4.740 -0.000 0.000 0.284 146 N C -1.062 174.582 175.510 0.223 0.000 1.049 146 N CA -0.287 52.878 53.050 0.191 0.000 0.889 146 N CB 2.424 41.061 38.487 0.250 0.000 1.365 146 N HN -0.018 nan 8.380 nan 0.000 0.499 147 L N 0.992 122.337 121.223 0.205 0.000 2.334 147 L HA 0.621 4.961 4.340 -0.000 0.000 0.275 147 L C 0.077 177.061 176.870 0.190 0.000 1.036 147 L CA -0.767 54.230 54.840 0.262 0.000 0.807 147 L CB 1.793 43.962 42.059 0.184 0.000 1.231 147 L HN 0.471 nan 8.230 nan 0.000 0.438 148 C N 2.243 121.610 119.300 0.112 0.000 2.551 148 C HA 0.472 4.932 4.460 -0.000 0.000 0.332 148 C C 0.797 175.642 174.990 -0.241 0.000 1.139 148 C CA -0.620 58.300 59.018 -0.164 0.000 1.328 148 C CB 1.604 29.099 27.740 -0.408 0.000 1.903 148 C HN 0.974 nan 8.230 nan 0.000 0.459 149 R N 2.592 123.023 120.500 -0.115 0.000 2.290 149 R HA 0.276 4.616 4.340 -0.000 0.000 0.197 149 R C 1.389 177.626 176.300 -0.105 0.000 0.913 149 R CA 1.516 57.568 56.100 -0.079 0.000 1.040 149 R CB -0.569 29.716 30.300 -0.024 0.000 0.992 149 R HN 0.871 nan 8.270 nan 0.000 0.500 150 C N -1.453 117.768 119.300 -0.132 0.000 2.541 150 C HA 0.123 4.583 4.460 -0.000 0.000 0.284 150 C C 2.463 177.377 174.990 -0.126 0.000 1.341 150 C CA 0.974 59.931 59.018 -0.101 0.000 1.732 150 C CB -0.154 27.544 27.740 -0.071 0.000 2.126 150 C HN 0.669 nan 8.230 nan 0.000 0.505 151 T N -2.050 112.385 114.554 -0.198 0.000 2.978 151 T HA 0.250 4.600 4.350 -0.000 0.000 0.262 151 T C 1.641 176.246 174.700 -0.159 0.000 1.063 151 T CA 1.624 63.621 62.100 -0.172 0.000 1.140 151 T CB -0.386 68.366 68.868 -0.192 0.000 0.886 151 T HN 1.020 nan 8.240 nan 0.000 0.470 152 G N 0.483 109.135 108.800 -0.246 0.000 2.148 152 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.254 152 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.254 152 G C 0.600 175.537 174.900 0.061 0.000 0.981 152 G CA 0.501 45.550 45.100 -0.085 0.000 0.670 152 G HN 0.691 nan 8.290 nan 0.000 0.528 153 Y N -2.835 117.454 120.300 -0.019 0.000 3.299 153 Y HA -0.385 4.165 4.550 -0.000 0.000 0.448 153 Y C 2.323 178.207 175.900 -0.027 0.000 1.224 153 Y CA 2.359 60.440 58.100 -0.031 0.000 2.431 153 Y CB -1.468 36.990 38.460 -0.004 0.000 0.866 153 Y HN 0.461 nan 8.280 nan 0.000 0.499 154 R N 1.336 121.916 120.500 0.134 0.000 2.113 154 R HA -0.175 4.165 4.340 -0.000 0.000 0.244 154 R C -0.967 175.356 176.300 0.039 0.000 1.142 154 R CA 2.728 58.875 56.100 0.080 0.000 0.953 154 R CB -1.550 28.784 30.300 0.057 0.000 0.860 154 R HN 0.424 nan 8.270 nan 0.000 0.438 155 P HA -0.062 nan 4.420 nan 0.000 0.222 155 P C 1.702 178.947 177.300 -0.092 0.000 1.153 155 P CA 1.065 64.153 63.100 -0.021 0.000 0.798 155 P CB -0.116 31.578 31.700 -0.009 0.000 0.796 156 I N -0.356 120.138 120.570 -0.126 0.000 2.163 156 I HA -0.212 3.958 4.170 -0.000 0.000 0.240 156 I C 2.662 178.653 176.117 -0.211 0.000 1.081 156 I CA 1.273 62.400 61.300 -0.289 0.000 1.353 156 I CB -0.779 37.064 38.000 -0.261 0.000 1.054 156 I HN -0.172 nan 8.210 nan 0.000 0.407 157 L N 0.174 121.412 121.223 0.024 0.000 2.083 157 L HA -0.247 4.093 4.340 -0.000 0.000 0.209 157 L C 2.704 179.662 176.870 0.147 0.000 1.083 157 L CA 1.365 56.318 54.840 0.188 0.000 0.752 157 L CB -0.638 41.541 42.059 0.199 0.000 0.899 157 L HN 0.380 nan 8.230 nan 0.000 0.433 158 Q N 0.338 120.178 119.800 0.066 0.000 2.002 158 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 158 Q C 2.217 178.247 176.000 0.050 0.000 0.988 158 Q CA 2.098 57.936 55.803 0.057 0.000 0.843 158 Q CB -0.424 28.333 28.738 0.032 0.000 0.908 158 Q HN 0.454 nan 8.270 nan 0.000 0.420 159 G N -0.013 108.766 108.800 -0.035 0.000 2.556 159 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.220 159 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.220 159 G C 0.943 175.918 174.900 0.124 0.000 1.156 159 G CA 1.085 46.147 45.100 -0.064 0.000 0.766 159 G HN 0.397 nan 8.290 nan 0.000 0.583 160 F N 1.438 121.528 119.950 0.233 0.000 2.710 160 F HA 0.226 4.753 4.527 -0.000 0.000 0.298 160 F C 2.968 178.984 175.800 0.360 0.000 1.137 160 F CA 0.302 58.560 58.000 0.431 0.000 1.444 160 F CB -0.859 38.396 39.000 0.425 0.000 1.111 160 F HN 0.248 nan 8.300 nan 0.000 0.580 161 R N -0.168 120.544 120.500 0.353 0.000 2.091 161 R HA -0.195 4.145 4.340 -0.000 0.000 0.238 161 R C 2.149 178.549 176.300 0.167 0.000 1.136 161 R CA 1.977 58.213 56.100 0.226 0.000 0.959 161 R CB -2.090 28.294 30.300 0.140 0.000 0.856 161 R HN 0.255 nan 8.270 nan 0.000 0.437 162 T N -0.769 113.838 114.554 0.089 0.000 3.026 162 T HA -0.070 4.280 4.350 -0.000 0.000 0.271 162 T C 1.080 175.680 174.700 -0.167 0.000 1.149 162 T CA 1.293 63.356 62.100 -0.062 0.000 1.088 162 T CB -0.620 68.161 68.868 -0.146 0.000 0.857 162 T HN 0.587 nan 8.240 nan 0.000 0.551 163 F N 0.841 120.853 119.950 0.104 0.000 2.743 163 F HA 0.460 4.987 4.527 -0.000 0.000 0.297 163 F C 1.483 177.306 175.800 0.038 0.000 1.131 163 F CA -0.280 57.759 58.000 0.064 0.000 1.426 163 F CB -0.057 38.975 39.000 0.054 0.000 1.116 163 F HN 0.157 nan 8.300 nan 0.000 0.583 164 A N 0.000 122.932 122.820 0.186 0.000 2.254 164 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 164 A CA 0.000 52.105 52.037 0.114 0.000 0.836 164 A CB 0.000 19.061 19.000 0.101 0.000 0.831 164 A HN 0.000 nan 8.150 nan 0.000 0.486