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 3ckh_1_A DATA FIRST_RESID 1 DATA SEQUENCE NEVTLLDSRS VQGELGWIAS PLEGGWEEVS IXDEKNXXIR TYQVcNVMEP DATA SEQUENCE SQNNWLRTDW ITREGAQRVY IEIKFTLRDc NSLPGVMGTc KETFNLYYYE DATA SEQUENCE SDNDKERFIR ENQFVKIDTI AADESFTQVD IGXRIMKLNT EIRDVGPLSK DATA SEQUENCE KGFYLAFQDV GAcIALVSVR VFYK 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 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.470 175.510 -0.066 0.000 1.280 1 N CA 0.000 53.024 53.050 -0.043 0.000 0.885 1 N CB 0.000 38.456 38.487 -0.052 0.000 1.341 2 E N 1.443 121.576 120.200 -0.112 0.000 2.115 2 E HA 0.534 4.890 4.350 0.010 0.000 0.282 2 E C -0.900 175.584 176.600 -0.192 0.000 0.987 2 E CA -0.597 55.725 56.400 -0.130 0.000 0.797 2 E CB 2.641 32.147 29.700 -0.324 0.000 1.086 2 E HN 0.065 nan 8.360 nan 0.000 0.397 3 V N 3.804 123.533 119.914 -0.308 0.000 2.333 3 V HA 0.125 4.251 4.120 0.010 0.000 0.274 3 V C 0.207 176.198 176.094 -0.172 0.000 1.028 3 V CA -0.484 61.586 62.300 -0.384 0.000 0.851 3 V CB 1.504 32.806 31.823 -0.869 0.000 1.000 3 V HN 0.673 nan 8.190 nan 0.000 0.456 4 T N 6.939 121.469 114.554 -0.039 0.000 2.761 4 T HA 0.350 4.706 4.350 0.010 0.000 0.296 4 T C 1.140 175.901 174.700 0.102 0.000 0.934 4 T CA -0.033 62.113 62.100 0.077 0.000 1.091 4 T CB 0.737 69.626 68.868 0.034 0.000 0.896 4 T HN 0.448 nan 8.240 nan 0.000 0.515 5 L N 3.214 124.532 121.223 0.157 0.000 2.408 5 L HA 0.419 4.765 4.340 0.010 0.000 0.215 5 L C 0.111 177.018 176.870 0.061 0.000 1.081 5 L CA 0.208 55.112 54.840 0.107 0.000 0.840 5 L CB 0.109 42.232 42.059 0.107 0.000 1.002 5 L HN 0.357 nan 8.230 nan 0.000 0.468 6 L N -0.673 120.613 121.223 0.104 0.000 2.505 6 L HA 0.522 4.868 4.340 0.010 0.000 0.259 6 L C -2.080 174.876 176.870 0.143 0.000 0.952 6 L CA -0.249 54.658 54.840 0.111 0.000 0.840 6 L CB 2.171 44.296 42.059 0.111 0.000 1.358 6 L HN -0.158 nan 8.230 nan 0.000 0.409 7 D N 1.084 121.561 120.400 0.129 0.000 2.411 7 D HA 0.210 4.856 4.640 0.010 0.000 0.239 7 D C 0.849 177.207 176.300 0.096 0.000 1.307 7 D CA 0.560 54.628 54.000 0.113 0.000 0.930 7 D CB 1.198 42.038 40.800 0.067 0.000 1.395 7 D HN 0.578 nan 8.370 nan 0.000 0.536 8 S N 1.885 117.672 115.700 0.145 0.000 2.381 8 S HA -0.314 4.162 4.470 0.010 0.000 0.230 8 S C 2.115 176.699 174.600 -0.027 0.000 1.052 8 S CA 1.699 59.937 58.200 0.063 0.000 1.068 8 S CB -0.024 63.263 63.200 0.145 0.000 0.918 8 S HN 0.298 nan 8.310 nan 0.000 0.448 9 R N 1.144 121.648 120.500 0.006 0.000 2.112 9 R HA -0.068 4.278 4.340 0.010 0.000 0.242 9 R C 2.877 179.157 176.300 -0.032 0.000 1.137 9 R CA 1.851 57.940 56.100 -0.018 0.000 0.944 9 R CB -1.825 28.476 30.300 0.002 0.000 0.857 9 R HN 0.969 nan 8.270 nan 0.000 0.435 10 S N -0.317 115.374 115.700 -0.015 0.000 2.631 10 S HA 0.153 4.629 4.470 0.010 0.000 0.217 10 S C 0.677 175.263 174.600 -0.024 0.000 0.958 10 S CA -0.217 57.973 58.200 -0.017 0.000 0.920 10 S CB -0.085 63.112 63.200 -0.005 0.000 0.776 10 S HN 0.153 nan 8.310 nan 0.000 0.517 11 V N 3.021 122.910 119.914 -0.042 0.000 2.529 11 V HA 0.024 4.150 4.120 0.010 0.000 0.292 11 V C 1.546 177.604 176.094 -0.059 0.000 1.028 11 V CA -0.009 62.260 62.300 -0.052 0.000 1.074 11 V CB 0.530 32.296 31.823 -0.096 0.000 0.958 11 V HN 0.482 nan 8.190 nan 0.000 0.481 12 Q N 3.710 123.487 119.800 -0.038 0.000 1.942 12 Q HA -0.031 4.315 4.340 0.010 0.000 0.203 12 Q C 1.710 177.682 176.000 -0.046 0.000 0.987 12 Q CA 1.505 57.287 55.803 -0.034 0.000 0.844 12 Q CB -0.609 28.118 28.738 -0.018 0.000 0.911 12 Q HN 1.059 nan 8.270 nan 0.000 0.423 13 G N 0.212 108.987 108.800 -0.042 0.000 3.226 13 G HA2 0.171 4.137 3.960 0.010 0.000 0.190 13 G HA3 0.171 4.137 3.960 0.010 0.000 0.190 13 G C -0.031 174.828 174.900 -0.068 0.000 1.988 13 G CA -0.391 44.683 45.100 -0.043 0.000 0.859 13 G HN 0.279 nan 8.290 nan 0.000 0.631 14 E N 0.501 120.670 120.200 -0.051 0.000 2.343 14 E HA 0.278 4.634 4.350 0.010 0.000 0.269 14 E C 1.451 177.991 176.600 -0.101 0.000 1.047 14 E CA -0.324 56.035 56.400 -0.067 0.000 0.874 14 E CB 2.145 31.835 29.700 -0.016 0.000 1.033 14 E HN 0.238 nan 8.360 nan 0.000 0.409 15 L N 0.935 122.037 121.223 -0.203 0.000 2.072 15 L HA -0.024 4.322 4.340 0.010 0.000 0.205 15 L C 1.297 178.121 176.870 -0.076 0.000 1.079 15 L CA 1.069 55.686 54.840 -0.372 0.000 0.752 15 L CB -0.274 41.211 42.059 -0.957 0.000 0.906 15 L HN 0.885 nan 8.230 nan 0.000 0.436 16 G N -1.141 107.699 108.800 0.068 0.000 2.212 16 G HA2 -0.232 3.734 3.960 0.010 0.000 0.255 16 G HA3 -0.232 3.734 3.960 0.010 0.000 0.255 16 G C -0.489 174.691 174.900 0.468 0.000 1.062 16 G CA -0.421 44.820 45.100 0.235 0.000 0.815 16 G HN 0.125 nan 8.290 nan 0.000 0.497 17 W N -0.208 121.200 121.300 0.179 0.000 2.365 17 W HA 0.705 5.370 4.660 0.009 0.000 0.316 17 W C 0.288 176.878 176.519 0.119 0.000 1.164 17 W CA -1.792 55.649 57.345 0.159 0.000 1.204 17 W CB 0.534 30.113 29.460 0.198 0.000 1.213 17 W HN -0.002 nan 8.180 nan 0.000 0.539 18 I N 2.952 123.662 120.570 0.234 0.000 2.428 18 I HA 0.499 4.675 4.170 0.010 0.000 0.296 18 I C 0.267 176.429 176.117 0.075 0.000 0.985 18 I CA -1.519 59.857 61.300 0.128 0.000 1.260 18 I CB 0.400 38.424 38.000 0.040 0.000 1.389 18 I HN 0.420 nan 8.210 nan 0.000 0.484 19 A N 4.179 127.064 122.820 0.109 0.000 2.335 19 A HA 0.627 4.953 4.320 0.010 0.000 0.304 19 A C -0.451 177.221 177.584 0.146 0.000 1.118 19 A CA -0.474 51.646 52.037 0.137 0.000 0.757 19 A CB 1.292 20.410 19.000 0.198 0.000 1.188 19 A HN 0.591 nan 8.150 nan 0.000 0.460 20 S N 3.777 119.578 115.700 0.168 0.000 2.640 20 S HA 0.652 5.128 4.470 0.010 0.000 0.320 20 S C -2.783 171.940 174.600 0.206 0.000 1.097 20 S CA -1.414 56.874 58.200 0.147 0.000 1.092 20 S CB 0.630 63.866 63.200 0.060 0.000 0.988 20 S HN 0.485 nan 8.310 nan 0.000 0.470 21 P HA 0.047 nan 4.420 nan 0.000 0.269 21 P C 0.801 178.183 177.300 0.137 0.000 1.217 21 P CA -0.478 62.697 63.100 0.125 0.000 0.783 21 P CB 0.468 32.225 31.700 0.095 0.000 0.898 22 L N 0.376 121.672 121.223 0.121 0.000 2.141 22 L HA -0.022 4.324 4.340 0.010 0.000 0.209 22 L C 1.331 178.275 176.870 0.124 0.000 1.094 22 L CA 1.699 56.615 54.840 0.127 0.000 0.763 22 L CB -1.775 40.349 42.059 0.109 0.000 0.908 22 L HN 0.476 nan 8.230 nan 0.000 0.437 23 E N -2.732 117.528 120.200 0.099 0.000 2.312 23 E HA 0.521 4.877 4.350 0.010 0.000 0.267 23 E C 0.906 177.545 176.600 0.066 0.000 0.894 23 E CA -0.225 56.226 56.400 0.084 0.000 0.773 23 E CB 1.038 30.777 29.700 0.065 0.000 1.241 23 E HN 0.273 nan 8.360 nan 0.000 0.432 24 G N -0.548 108.283 108.800 0.052 0.000 2.234 24 G HA2 -0.073 3.893 3.960 0.010 0.000 0.260 24 G HA3 -0.073 3.893 3.960 0.010 0.000 0.260 24 G C 1.041 175.937 174.900 -0.008 0.000 0.987 24 G CA 1.257 46.370 45.100 0.022 0.000 0.625 24 G HN 1.702 nan 8.290 nan 0.000 0.532 25 G N -0.835 107.970 108.800 0.008 0.000 3.345 25 G HA2 0.450 4.416 3.960 0.010 0.000 0.202 25 G HA3 0.450 4.416 3.960 0.010 0.000 0.202 25 G C -0.179 174.669 174.900 -0.086 0.000 1.740 25 G CA -0.361 44.692 45.100 -0.078 0.000 0.806 25 G HN 0.326 nan 8.290 nan 0.000 0.718 26 W N 2.505 123.830 121.300 0.043 0.000 2.469 26 W HA 0.419 5.089 4.660 0.017 0.000 0.321 26 W C 0.111 176.736 176.519 0.177 0.000 1.415 26 W CA -0.090 57.287 57.345 0.053 0.000 1.308 26 W CB 0.511 29.915 29.460 -0.093 0.000 1.368 26 W HN 0.123 nan 8.180 nan 0.000 0.546 27 E N 2.473 122.967 120.200 0.490 0.000 2.238 27 E HA 0.130 4.486 4.350 0.010 0.000 0.267 27 E C -0.962 175.881 176.600 0.405 0.000 0.887 27 E CA -1.132 55.500 56.400 0.386 0.000 0.769 27 E CB 2.038 31.848 29.700 0.184 0.000 1.187 27 E HN 0.442 nan 8.360 nan 0.000 0.416 28 E N 1.661 121.947 120.200 0.143 0.000 2.324 28 E HA 0.239 4.596 4.350 0.010 0.000 0.271 28 E C -1.121 175.411 176.600 -0.114 0.000 1.028 28 E CA -0.236 55.989 56.400 -0.292 0.000 0.890 28 E CB 0.759 30.208 29.700 -0.419 0.000 1.004 28 E HN 0.087 nan 8.360 nan 0.000 0.431 29 V N 3.935 123.779 119.914 -0.116 0.000 2.577 29 V HA 0.240 4.366 4.120 0.010 0.000 0.303 29 V C -0.350 175.695 176.094 -0.082 0.000 1.042 29 V CA -0.769 61.494 62.300 -0.061 0.000 0.872 29 V CB 1.769 33.584 31.823 -0.014 0.000 0.998 29 V HN 0.640 nan 8.190 nan 0.000 0.423 30 S N 5.855 121.512 115.700 -0.072 0.000 2.451 30 S HA 0.889 5.365 4.470 0.010 0.000 0.301 30 S C -0.648 173.923 174.600 -0.048 0.000 1.116 30 S CA -0.357 57.802 58.200 -0.069 0.000 1.093 30 S CB 0.550 63.707 63.200 -0.071 0.000 1.017 30 S HN 0.560 nan 8.310 nan 0.000 0.482 34 E N 2.763 122.955 120.200 -0.013 0.000 2.028 34 E HA 0.556 4.912 4.350 0.010 0.000 0.266 34 E C -0.769 175.826 176.600 -0.008 0.000 0.962 34 E CA -0.338 56.056 56.400 -0.011 0.000 0.784 34 E CB 0.859 30.553 29.700 -0.010 0.000 1.114 34 E HN 0.102 nan 8.360 nan 0.000 0.414 35 K N 2.346 122.742 120.400 -0.007 0.000 3.241 35 K HA -0.131 4.195 4.320 0.010 0.000 0.270 35 K C -0.681 175.917 176.600 -0.002 0.000 1.118 35 K CA 0.251 56.535 56.287 -0.005 0.000 0.792 35 K CB -1.580 30.917 32.500 -0.004 0.000 1.283 35 K HN 0.592 nan 8.250 nan 0.000 0.480 40 R N 2.809 123.253 120.500 -0.093 0.000 2.390 40 R HA 0.654 5.000 4.340 0.010 0.000 0.291 40 R C -0.568 175.657 176.300 -0.126 0.000 1.070 40 R CA 0.130 56.146 56.100 -0.140 0.000 1.014 40 R CB 1.382 31.566 30.300 -0.193 0.000 1.007 40 R HN 0.811 nan 8.270 nan 0.000 0.466 41 T N 0.409 114.880 114.554 -0.138 0.000 2.956 41 T HA 0.305 4.661 4.350 0.010 0.000 0.312 41 T C -1.224 173.425 174.700 -0.085 0.000 1.151 41 T CA -0.723 61.333 62.100 -0.074 0.000 1.024 41 T CB 1.050 69.910 68.868 -0.013 0.000 1.140 41 T HN 0.343 nan 8.240 nan 0.000 0.473 42 Y N 1.745 122.071 120.300 0.042 0.000 2.320 42 Y HA 0.575 5.131 4.550 0.010 0.000 0.334 42 Y C 0.799 176.873 175.900 0.291 0.000 1.055 42 Y CA -0.325 57.865 58.100 0.150 0.000 1.143 42 Y CB 1.601 40.116 38.460 0.093 0.000 1.193 42 Y HN 0.694 nan 8.280 nan 0.000 0.477 43 Q N 1.814 121.936 119.800 0.536 0.000 2.484 43 Q HA 0.807 5.153 4.340 0.010 0.000 0.285 43 Q C -1.726 174.318 176.000 0.073 0.000 1.097 43 Q CA -1.329 54.659 55.803 0.308 0.000 0.802 43 Q CB 3.466 32.276 28.738 0.119 0.000 1.444 43 Q HN 0.460 nan 8.270 nan 0.000 0.429 44 V N -0.513 119.245 119.914 -0.259 0.000 2.924 44 V HA 0.570 4.696 4.120 0.010 0.000 0.300 44 V C -1.978 173.942 176.094 -0.291 0.000 1.227 44 V CA -0.350 61.685 62.300 -0.441 0.000 0.954 44 V CB 2.061 33.248 31.823 -1.059 0.000 1.055 44 V HN 1.012 nan 8.190 nan 0.000 0.429 45 c N 5.502 123.986 118.600 -0.194 0.000 3.235 45 c HA 0.483 5.059 4.570 0.010 0.000 0.198 45 c C 0.221 174.255 174.090 -0.093 0.000 1.527 45 c CA -0.316 55.940 56.329 -0.121 0.000 1.167 45 c CB -1.354 41.110 42.510 -0.077 0.000 1.938 45 c HN 0.948 nan 8.230 nan 0.000 0.593 46 N N 0.902 119.537 118.700 -0.109 0.000 2.714 46 N HA 0.105 4.851 4.740 0.010 0.000 0.298 46 N C 1.454 176.933 175.510 -0.052 0.000 1.298 46 N CA -0.074 52.932 53.050 -0.073 0.000 1.007 46 N CB 0.842 39.281 38.487 -0.080 0.000 1.318 46 N HN 0.614 nan 8.380 nan 0.000 0.516 47 V N -2.534 117.355 119.914 -0.041 0.000 3.078 47 V HA -0.107 4.019 4.120 0.010 0.000 0.265 47 V C 1.799 177.885 176.094 -0.013 0.000 1.122 47 V CA 1.071 63.357 62.300 -0.023 0.000 1.141 47 V CB -0.393 31.422 31.823 -0.013 0.000 0.735 47 V HN 0.424 nan 8.190 nan 0.000 0.498 48 M N 0.507 120.099 119.600 -0.014 0.000 2.160 48 M HA 0.166 4.652 4.480 0.010 0.000 0.264 48 M C 1.052 177.348 176.300 -0.007 0.000 1.073 48 M CA 0.881 56.176 55.300 -0.008 0.000 1.142 48 M CB -0.737 31.858 32.600 -0.008 0.000 1.358 48 M HN 0.522 nan 8.290 nan 0.000 0.422 49 E N 2.016 122.209 120.200 -0.012 0.000 2.392 49 E HA 0.113 4.469 4.350 0.010 0.000 0.264 49 E C -2.167 174.430 176.600 -0.004 0.000 1.024 49 E CA -1.476 54.919 56.400 -0.008 0.000 0.903 49 E CB 0.168 29.861 29.700 -0.012 0.000 0.963 49 E HN 0.178 nan 8.360 nan 0.000 0.432 50 P HA 0.004 nan 4.420 nan 0.000 0.282 50 P C -0.718 176.589 177.300 0.012 0.000 1.259 50 P CA -0.480 62.625 63.100 0.007 0.000 0.826 50 P CB 0.978 32.683 31.700 0.009 0.000 1.064 51 S N -0.531 115.179 115.700 0.017 0.000 3.524 51 S HA -0.185 4.291 4.470 0.010 0.000 0.377 51 S C 0.365 174.983 174.600 0.029 0.000 0.949 51 S CA 0.340 58.557 58.200 0.027 0.000 1.264 51 S CB -2.284 60.934 63.200 0.030 0.000 0.918 51 S HN 0.564 nan 8.310 nan 0.000 0.517 52 Q N 1.247 121.058 119.800 0.018 0.000 2.373 52 Q HA 0.475 4.822 4.340 0.010 0.000 0.255 52 Q C 0.605 176.631 176.000 0.042 0.000 0.980 52 Q CA 0.184 55.994 55.803 0.011 0.000 0.882 52 Q CB 0.795 29.516 28.738 -0.028 0.000 1.249 52 Q HN 0.761 nan 8.270 nan 0.000 0.438 53 N N 1.932 120.675 118.700 0.071 0.000 2.635 53 N HA 0.035 4.781 4.740 0.010 0.000 0.252 53 N C -1.623 174.044 175.510 0.261 0.000 1.589 53 N CA -0.114 53.035 53.050 0.165 0.000 0.828 53 N CB 0.266 38.881 38.487 0.213 0.000 1.403 53 N HN 0.334 nan 8.380 nan 0.000 0.518 54 N N 1.138 119.908 118.700 0.117 0.000 2.414 54 N HA 0.200 4.947 4.740 0.010 0.000 0.256 54 N C -0.734 174.971 175.510 0.326 0.000 1.029 54 N CA 0.035 53.178 53.050 0.157 0.000 0.948 54 N CB 0.625 39.021 38.487 -0.153 0.000 1.102 54 N HN 0.284 nan 8.380 nan 0.000 0.496 55 W N 1.671 123.103 121.300 0.220 0.000 2.578 55 W HA 0.649 5.316 4.660 0.012 0.000 0.364 55 W C -0.120 176.472 176.519 0.122 0.000 1.144 55 W CA -0.669 56.765 57.345 0.149 0.000 1.242 55 W CB 0.693 30.102 29.460 -0.086 0.000 1.382 55 W HN 0.198 nan 8.180 nan 0.000 0.625 56 L N 2.193 123.434 121.223 0.031 0.000 2.641 56 L HA 0.519 4.865 4.340 0.010 0.000 0.261 56 L C -1.072 175.619 176.870 -0.299 0.000 0.926 56 L CA -0.849 53.833 54.840 -0.263 0.000 0.917 56 L CB 1.252 42.779 42.059 -0.887 0.000 1.361 56 L HN 0.599 nan 8.230 nan 0.000 0.417 57 R N 1.474 121.815 120.500 -0.264 0.000 2.686 57 R HA 0.858 5.204 4.340 0.010 0.000 0.283 57 R C -0.395 175.661 176.300 -0.406 0.000 0.978 57 R CA -0.129 55.779 56.100 -0.320 0.000 0.897 57 R CB 1.504 31.733 30.300 -0.119 0.000 1.192 57 R HN 0.639 nan 8.270 nan 0.000 0.457 58 T N -1.133 113.076 114.554 -0.575 0.000 0.000 58 T HA 0.185 4.541 4.350 0.010 0.000 0.000 58 T C 0.200 174.866 174.700 -0.056 0.000 0.000 58 T CA -0.266 61.332 62.100 -0.836 0.000 0.000 58 T CB 0.391 68.874 68.868 -0.642 0.000 0.000 58 T HN 0.747 nan 8.240 nan 0.000 0.000 59 D N -1.272 119.222 120.400 0.157 0.000 2.478 59 D HA 0.173 4.819 4.640 0.010 0.000 0.274 59 D C -0.766 175.567 176.300 0.054 0.000 1.234 59 D CA -1.075 53.120 54.000 0.325 0.000 1.069 59 D CB -0.274 40.742 40.800 0.359 0.000 1.113 59 D HN 0.782 nan 8.370 nan 0.000 0.571 60 W N -0.098 121.061 121.300 -0.234 0.000 2.308 60 W HA 0.340 5.006 4.660 0.010 0.000 0.324 60 W C -0.693 175.553 176.519 -0.455 0.000 1.387 60 W CA -0.342 56.574 57.345 -0.715 0.000 1.250 60 W CB 0.101 29.291 29.460 -0.450 0.000 1.257 60 W HN 0.172 nan 8.180 nan 0.000 0.554 61 I N 7.072 126.834 120.570 -1.347 0.000 2.354 61 I HA 0.079 4.255 4.170 0.010 0.000 0.286 61 I C 0.837 175.942 176.117 -1.686 0.000 1.007 61 I CA -0.704 59.853 61.300 -1.238 0.000 1.167 61 I CB 1.181 38.453 38.000 -1.213 0.000 1.320 61 I HN 0.292 nan 8.210 nan 0.000 0.458 62 T N 4.938 118.669 114.554 -1.372 0.000 2.903 62 T HA 0.086 4.442 4.350 0.010 0.000 0.314 62 T C 1.227 175.628 174.700 -0.499 0.000 1.078 62 T CA 0.046 61.534 62.100 -1.019 0.000 1.114 62 T CB 0.469 69.122 68.868 -0.358 0.000 0.987 62 T HN 0.824 nan 8.240 nan 0.000 0.548 63 R N 1.302 121.651 120.500 -0.252 0.000 2.397 63 R HA 0.427 4.773 4.340 0.010 0.000 0.241 63 R C 0.878 177.094 176.300 -0.141 0.000 0.914 63 R CA 0.967 57.016 56.100 -0.085 0.000 1.071 63 R CB -0.575 29.743 30.300 0.030 0.000 1.116 63 R HN 0.768 nan 8.270 nan 0.000 0.524 64 E N 0.715 120.851 120.200 -0.105 0.000 2.440 64 E HA -0.188 4.168 4.350 0.010 0.000 0.246 64 E C 0.929 177.410 176.600 -0.197 0.000 1.165 64 E CA 1.366 57.705 56.400 -0.102 0.000 0.726 64 E CB -2.690 26.991 29.700 -0.033 0.000 1.271 64 E HN 1.067 nan 8.360 nan 0.000 0.397 65 G N -2.942 105.772 108.800 -0.144 0.000 2.166 65 G HA2 0.137 4.103 3.960 0.010 0.000 0.260 65 G HA3 0.137 4.103 3.960 0.010 0.000 0.260 65 G C 0.690 175.462 174.900 -0.213 0.000 0.986 65 G CA 1.273 46.293 45.100 -0.133 0.000 0.683 65 G HN 2.321 nan 8.290 nan 0.000 0.527 66 A N -0.828 121.784 122.820 -0.346 0.000 2.362 66 A HA 0.786 5.112 4.320 0.010 0.000 0.276 66 A C 1.253 178.721 177.584 -0.192 0.000 1.153 66 A CA 1.438 53.246 52.037 -0.381 0.000 0.813 66 A CB 0.633 19.211 19.000 -0.703 0.000 1.081 66 A HN 1.629 nan 8.150 nan 0.000 0.507 67 Q N 1.846 121.566 119.800 -0.133 0.000 2.167 67 Q HA 0.007 4.353 4.340 0.010 0.000 0.202 67 Q C 1.215 177.132 176.000 -0.139 0.000 0.970 67 Q CA 1.955 57.694 55.803 -0.106 0.000 0.855 67 Q CB -0.131 28.564 28.738 -0.073 0.000 0.911 67 Q HN 0.843 nan 8.270 nan 0.000 0.438 68 R N -0.359 120.053 120.500 -0.146 0.000 2.514 68 R HA 0.524 4.870 4.340 0.010 0.000 0.296 68 R C -1.117 175.032 176.300 -0.251 0.000 1.012 68 R CA -0.216 55.739 56.100 -0.242 0.000 0.897 68 R CB 2.184 32.329 30.300 -0.258 0.000 1.184 68 R HN 0.404 nan 8.270 nan 0.000 0.440 69 V N 1.632 121.333 119.914 -0.354 0.000 2.769 69 V HA 0.657 4.783 4.120 0.010 0.000 0.312 69 V C -1.269 174.499 176.094 -0.543 0.000 1.058 69 V CA -0.688 61.457 62.300 -0.258 0.000 0.952 69 V CB 1.520 33.295 31.823 -0.080 0.000 1.019 69 V HN 0.695 nan 8.190 nan 0.000 0.445 70 Y N 2.837 122.839 120.300 -0.497 0.000 2.457 70 Y HA 0.761 5.317 4.550 0.010 0.000 0.333 70 Y C 0.106 175.776 175.900 -0.383 0.000 1.119 70 Y CA -0.842 56.905 58.100 -0.589 0.000 1.143 70 Y CB 2.058 39.877 38.460 -1.068 0.000 1.230 70 Y HN 0.572 nan 8.280 nan 0.000 0.469 71 I N 2.043 122.598 120.570 -0.025 0.000 2.439 71 I HA 0.229 4.406 4.170 0.010 0.000 0.283 71 I C -0.781 175.455 176.117 0.198 0.000 1.023 71 I CA -0.521 60.840 61.300 0.102 0.000 1.100 71 I CB 1.598 39.634 38.000 0.061 0.000 1.238 71 I HN 0.586 nan 8.210 nan 0.000 0.445 72 E N 8.223 128.600 120.200 0.294 0.000 2.145 72 E HA 0.599 4.955 4.350 0.010 0.000 0.270 72 E C -1.458 175.302 176.600 0.266 0.000 0.906 72 E CA -0.535 56.044 56.400 0.298 0.000 0.761 72 E CB 1.488 31.404 29.700 0.361 0.000 1.116 72 E HN 0.543 nan 8.360 nan 0.000 0.408 73 I N 3.953 124.685 120.570 0.270 0.000 2.509 73 I HA 0.365 4.542 4.170 0.010 0.000 0.293 73 I C -0.401 175.935 176.117 0.365 0.000 1.020 73 I CA -0.878 60.594 61.300 0.287 0.000 1.088 73 I CB 1.995 40.170 38.000 0.292 0.000 1.267 73 I HN 0.336 nan 8.210 nan 0.000 0.430 74 K N 6.569 127.162 120.400 0.322 0.000 2.345 74 K HA 0.728 5.054 4.320 0.010 0.000 0.255 74 K C -1.312 175.514 176.600 0.376 0.000 0.934 74 K CA -0.595 55.873 56.287 0.302 0.000 0.801 74 K CB 2.180 34.771 32.500 0.151 0.000 1.137 74 K HN 0.479 nan 8.250 nan 0.000 0.424 75 F N -1.698 118.315 119.950 0.105 0.000 2.713 75 F HA 0.539 5.070 4.527 0.007 0.000 0.311 75 F C -0.754 175.125 175.800 0.133 0.000 1.141 75 F CA -1.044 57.014 58.000 0.096 0.000 0.939 75 F CB 1.136 40.197 39.000 0.102 0.000 1.325 75 F HN 0.449 nan 8.300 nan 0.000 0.453 76 T N 0.446 115.061 114.554 0.102 0.000 2.926 76 T HA 0.872 5.228 4.350 0.010 0.000 0.289 76 T C -1.525 173.296 174.700 0.202 0.000 1.054 76 T CA -0.808 61.336 62.100 0.073 0.000 1.015 76 T CB 1.983 70.904 68.868 0.088 0.000 1.167 76 T HN 1.424 nan 8.240 nan 0.000 0.526 77 L N 0.256 121.610 121.223 0.218 0.000 2.643 77 L HA 0.678 5.024 4.340 0.010 0.000 0.257 77 L C -1.423 175.583 176.870 0.227 0.000 0.922 77 L CA -0.849 54.136 54.840 0.241 0.000 0.909 77 L CB 1.999 44.269 42.059 0.352 0.000 1.424 77 L HN 0.907 nan 8.230 nan 0.000 0.422 78 R N 3.247 123.843 120.500 0.160 0.000 2.229 78 R HA 0.274 4.620 4.340 0.010 0.000 0.328 78 R C -0.547 175.830 176.300 0.128 0.000 1.009 78 R CA -0.343 55.851 56.100 0.157 0.000 0.864 78 R CB 0.796 31.146 30.300 0.083 0.000 1.085 78 R HN 0.616 nan 8.270 nan 0.000 0.453 79 D N 3.839 124.316 120.400 0.128 0.000 2.581 79 D HA -0.111 4.535 4.640 0.010 0.000 0.238 79 D C 0.617 176.957 176.300 0.068 0.000 1.145 79 D CA 0.301 54.353 54.000 0.087 0.000 0.866 79 D CB 0.658 41.499 40.800 0.068 0.000 1.151 79 D HN 0.673 nan 8.370 nan 0.000 0.500 80 c N 4.143 122.778 118.600 0.058 0.000 2.396 80 c HA -0.173 4.404 4.570 0.010 0.000 0.277 80 c C 2.298 176.409 174.090 0.036 0.000 1.231 80 c CA 0.314 56.669 56.329 0.043 0.000 1.775 80 c CB -0.918 41.614 42.510 0.038 0.000 2.036 80 c HN 0.692 nan 8.230 nan 0.000 0.484 81 N N 0.806 119.527 118.700 0.035 0.000 2.443 81 N HA -0.095 4.651 4.740 0.010 0.000 0.184 81 N C 1.637 177.165 175.510 0.029 0.000 1.037 81 N CA 1.650 54.717 53.050 0.028 0.000 0.896 81 N CB -0.216 38.286 38.487 0.025 0.000 0.959 81 N HN 0.732 nan 8.380 nan 0.000 0.442 82 S N -0.760 114.962 115.700 0.038 0.000 2.554 82 S HA 0.234 4.711 4.470 0.010 0.000 0.226 82 S C 0.401 175.022 174.600 0.036 0.000 0.980 82 S CA -0.448 57.776 58.200 0.040 0.000 0.939 82 S CB -0.052 63.182 63.200 0.056 0.000 0.832 82 S HN 0.046 nan 8.310 nan 0.000 0.486 83 L N 2.793 124.034 121.223 0.031 0.000 2.272 83 L HA 0.494 4.840 4.340 0.010 0.000 0.284 83 L C -2.715 174.165 176.870 0.017 0.000 1.045 83 L CA -2.261 52.592 54.840 0.022 0.000 0.842 83 L CB 0.793 42.864 42.059 0.019 0.000 1.224 83 L HN -0.048 nan 8.230 nan 0.000 0.430 84 P HA 0.119 nan 4.420 nan 0.000 0.264 84 P C 0.931 178.236 177.300 0.009 0.000 1.193 84 P CA 0.548 63.655 63.100 0.012 0.000 0.763 84 P CB 1.042 32.748 31.700 0.011 0.000 0.810 85 G N 1.695 110.500 108.800 0.008 0.000 2.254 85 G HA2 -0.248 3.718 3.960 0.010 0.000 0.225 85 G HA3 -0.248 3.718 3.960 0.010 0.000 0.225 85 G C 0.202 175.106 174.900 0.007 0.000 1.003 85 G CA -0.069 45.035 45.100 0.007 0.000 0.622 85 G HN 0.697 nan 8.290 nan 0.000 0.507 86 V N 3.390 123.309 119.914 0.008 0.000 2.644 86 V HA 0.413 4.539 4.120 0.010 0.000 0.305 86 V C 1.340 177.439 176.094 0.009 0.000 1.053 86 V CA 0.616 62.921 62.300 0.009 0.000 1.186 86 V CB 0.609 32.439 31.823 0.012 0.000 0.895 86 V HN 0.390 nan 8.190 nan 0.000 0.490 87 M N 5.615 125.220 119.600 0.008 0.000 2.315 87 M HA 0.386 4.872 4.480 0.010 0.000 0.213 87 M C 1.647 177.954 176.300 0.010 0.000 0.751 87 M CA 0.839 56.144 55.300 0.009 0.000 1.861 87 M CB -0.630 31.975 32.600 0.008 0.000 1.113 87 M HN 0.644 nan 8.290 nan 0.000 0.902 88 G N -0.570 108.237 108.800 0.010 0.000 3.181 88 G HA2 0.042 4.008 3.960 0.010 0.000 0.219 88 G HA3 0.042 4.008 3.960 0.010 0.000 0.219 88 G C 1.168 176.076 174.900 0.013 0.000 1.182 88 G CA 0.890 45.997 45.100 0.012 0.000 0.791 88 G HN 0.688 nan 8.290 nan 0.000 0.537 89 T N -1.593 112.968 114.554 0.011 0.000 3.039 89 T HA -0.007 4.349 4.350 0.010 0.000 0.250 89 T C 1.385 176.092 174.700 0.012 0.000 1.052 89 T CA 0.254 62.360 62.100 0.011 0.000 1.125 89 T CB -0.375 68.497 68.868 0.007 0.000 0.908 89 T HN 0.141 nan 8.240 nan 0.000 0.473 90 c N 3.066 121.674 118.600 0.013 0.000 2.632 90 c HA 0.582 5.158 4.570 0.010 0.000 0.415 90 c C 0.457 174.562 174.090 0.025 0.000 1.332 90 c CA -0.628 55.711 56.329 0.016 0.000 1.874 90 c CB -0.890 41.630 42.510 0.017 0.000 2.596 90 c HN 0.622 nan 8.230 nan 0.000 0.590 91 K N 2.445 122.862 120.400 0.029 0.000 2.245 91 K HA 0.467 4.793 4.320 0.010 0.000 0.234 91 K C 0.181 176.820 176.600 0.065 0.000 1.021 91 K CA -0.333 55.980 56.287 0.043 0.000 0.898 91 K CB 0.891 33.416 32.500 0.042 0.000 1.163 91 K HN 0.759 nan 8.250 nan 0.000 0.459 92 E N 0.303 120.551 120.200 0.080 0.000 3.067 92 E HA 0.102 4.458 4.350 0.010 0.000 0.188 92 E C -1.239 175.444 176.600 0.138 0.000 0.964 92 E CA -0.107 56.362 56.400 0.115 0.000 1.286 92 E CB 1.336 31.093 29.700 0.097 0.000 1.051 92 E HN 0.712 nan 8.360 nan 0.000 0.465 93 T N -1.490 113.136 114.554 0.121 0.000 2.841 93 T HA 0.749 5.105 4.350 0.010 0.000 0.296 93 T C -0.739 174.042 174.700 0.136 0.000 1.166 93 T CA -0.934 61.209 62.100 0.071 0.000 1.007 93 T CB 1.720 70.582 68.868 -0.010 0.000 1.253 93 T HN 0.113 nan 8.240 nan 0.000 0.511 94 F N -1.028 118.912 119.950 -0.016 0.000 2.668 94 F HA 0.732 5.263 4.527 0.006 0.000 0.309 94 F C -1.591 174.186 175.800 -0.038 0.000 1.117 94 F CA -1.367 56.624 58.000 -0.016 0.000 0.951 94 F CB 0.910 39.917 39.000 0.012 0.000 1.323 94 F HN 0.675 nan 8.300 nan 0.000 0.451 95 N N 1.727 120.556 118.700 0.216 0.000 2.456 95 N HA 0.568 5.314 4.740 0.010 0.000 0.288 95 N C -1.737 173.877 175.510 0.173 0.000 1.059 95 N CA -0.816 52.261 53.050 0.046 0.000 0.946 95 N CB 1.985 40.535 38.487 0.106 0.000 1.150 95 N HN 0.646 nan 8.380 nan 0.000 0.479 96 L N 3.143 124.319 121.223 -0.077 0.000 2.296 96 L HA 0.493 4.839 4.340 0.010 0.000 0.286 96 L C -1.566 175.174 176.870 -0.217 0.000 1.023 96 L CA -0.404 54.418 54.840 -0.030 0.000 0.812 96 L CB 0.067 42.117 42.059 -0.015 0.000 1.223 96 L HN 0.528 nan 8.230 nan 0.000 0.421 97 Y N 4.180 124.377 120.300 -0.170 0.000 2.662 97 Y HA 0.663 5.218 4.550 0.008 0.000 0.335 97 Y C -0.870 175.112 175.900 0.136 0.000 1.066 97 Y CA -0.583 57.522 58.100 0.008 0.000 1.116 97 Y CB 1.957 40.420 38.460 0.005 0.000 1.308 97 Y HN 0.602 nan 8.280 nan 0.000 0.502 98 Y N -0.805 119.705 120.300 0.351 0.000 2.609 98 Y HA 0.670 5.226 4.550 0.009 0.000 0.336 98 Y C -2.422 173.882 175.900 0.673 0.000 1.129 98 Y CA -1.645 56.706 58.100 0.417 0.000 1.040 98 Y CB 1.799 40.289 38.460 0.051 0.000 1.310 98 Y HN 0.555 nan 8.280 nan 0.000 0.460 99 Y N 2.106 122.613 120.300 0.345 0.000 2.315 99 Y HA 0.441 4.997 4.550 0.011 0.000 0.324 99 Y C -1.000 175.012 175.900 0.187 0.000 1.062 99 Y CA -1.103 56.985 58.100 -0.019 0.000 1.159 99 Y CB 1.534 39.713 38.460 -0.467 0.000 1.145 99 Y HN 0.865 nan 8.280 nan 0.000 0.442 100 E N 2.859 122.828 120.200 -0.384 0.000 2.374 100 E HA 0.539 4.895 4.350 0.010 0.000 0.260 100 E C -0.656 175.641 176.600 -0.505 0.000 1.101 100 E CA -0.233 56.043 56.400 -0.207 0.000 0.907 100 E CB 1.403 31.043 29.700 -0.100 0.000 1.014 100 E HN 0.542 nan 8.360 nan 0.000 0.427 101 S N 0.008 115.657 115.700 -0.085 0.000 2.686 101 S HA 0.101 4.577 4.470 0.010 0.000 0.273 101 S C -1.256 173.475 174.600 0.218 0.000 1.060 101 S CA -0.688 57.510 58.200 -0.004 0.000 0.845 101 S CB 0.918 64.167 63.200 0.082 0.000 1.086 101 S HN 0.466 nan 8.310 nan 0.000 0.461 102 D N 0.960 121.422 120.400 0.103 0.000 2.454 102 D HA 0.177 4.823 4.640 0.010 0.000 0.214 102 D C 0.068 176.272 176.300 -0.160 0.000 1.088 102 D CA 0.084 54.114 54.000 0.051 0.000 0.855 102 D CB -0.009 40.800 40.800 0.015 0.000 1.025 102 D HN 0.430 nan 8.370 nan 0.000 0.502 103 N N 2.772 121.409 118.700 -0.106 0.000 2.406 103 N HA -0.050 4.696 4.740 0.010 0.000 0.269 103 N C 0.425 175.685 175.510 -0.416 0.000 1.210 103 N CA 0.172 53.113 53.050 -0.182 0.000 0.966 103 N CB 0.529 39.005 38.487 -0.018 0.000 1.293 103 N HN 0.114 nan 8.380 nan 0.000 0.491 104 D N 1.901 121.778 120.400 -0.873 0.000 2.363 104 D HA -0.080 4.566 4.640 0.010 0.000 0.226 104 D C -0.292 175.836 176.300 -0.287 0.000 1.020 104 D CA 0.627 53.877 54.000 -1.251 0.000 0.892 104 D CB 0.186 40.100 40.800 -1.478 0.000 0.900 104 D HN 0.458 nan 8.370 nan 0.000 0.531 105 K N 0.805 121.130 120.400 -0.126 0.000 3.012 105 K HA 0.118 4.444 4.320 0.010 0.000 0.207 105 K C -0.258 176.369 176.600 0.046 0.000 1.130 105 K CA -0.539 55.755 56.287 0.011 0.000 1.021 105 K CB 1.143 33.624 32.500 -0.032 0.000 0.736 105 K HN -0.029 nan 8.250 nan 0.000 0.448 106 E N 1.373 121.630 120.200 0.094 0.000 2.568 106 E HA -0.086 4.270 4.350 0.010 0.000 0.262 106 E C 0.700 177.299 176.600 -0.002 0.000 0.961 106 E CA 0.655 57.067 56.400 0.020 0.000 0.945 106 E CB 0.717 30.364 29.700 -0.088 0.000 0.924 106 E HN 0.275 nan 8.360 nan 0.000 0.467 107 R N 1.583 122.089 120.500 0.011 0.000 2.066 107 R HA 0.108 4.454 4.340 0.010 0.000 0.224 107 R C 0.503 176.868 176.300 0.107 0.000 1.122 107 R CA 0.742 56.874 56.100 0.054 0.000 0.974 107 R CB 0.273 30.607 30.300 0.057 0.000 0.871 107 R HN 0.427 nan 8.270 nan 0.000 0.435 108 F N 0.356 120.236 119.950 -0.117 0.000 2.639 108 F HA 0.379 4.912 4.527 0.010 0.000 0.326 108 F C -1.679 173.981 175.800 -0.232 0.000 1.150 108 F CA -0.954 56.960 58.000 -0.143 0.000 1.057 108 F CB 1.442 40.376 39.000 -0.110 0.000 1.300 108 F HN -0.234 nan 8.300 nan 0.000 0.486 109 I N 6.305 126.528 120.570 -0.579 0.000 2.359 109 I HA 0.426 4.602 4.170 0.010 0.000 0.284 109 I C 0.047 175.848 176.117 -0.527 0.000 1.018 109 I CA -0.770 60.175 61.300 -0.590 0.000 1.173 109 I CB 1.299 38.795 38.000 -0.839 0.000 1.326 109 I HN 0.532 nan 8.210 nan 0.000 0.462 110 R N 3.649 124.000 120.500 -0.249 0.000 2.698 110 R HA -0.065 4.282 4.340 0.010 0.000 0.266 110 R C 1.632 177.703 176.300 -0.382 0.000 1.026 110 R CA 0.137 56.144 56.100 -0.155 0.000 1.102 110 R CB 0.743 30.987 30.300 -0.093 0.000 0.978 110 R HN 0.709 nan 8.270 nan 0.000 0.436 111 E N 2.485 122.386 120.200 -0.498 0.000 2.108 111 E HA -0.410 3.946 4.350 0.010 0.000 0.203 111 E C 0.634 176.952 176.600 -0.469 0.000 1.022 111 E CA 1.717 57.590 56.400 -0.878 0.000 0.823 111 E CB -0.034 29.029 29.700 -1.062 0.000 0.744 111 E HN 0.502 nan 8.360 nan 0.000 0.456 112 N N 0.256 118.789 118.700 -0.280 0.000 2.571 112 N HA -0.071 4.675 4.740 0.010 0.000 0.189 112 N C 1.318 176.741 175.510 -0.144 0.000 1.154 112 N CA 0.647 53.617 53.050 -0.134 0.000 0.907 112 N CB 0.098 38.533 38.487 -0.086 0.000 0.977 112 N HN 0.439 nan 8.380 nan 0.000 0.449 113 Q N -0.882 118.734 119.800 -0.306 0.000 2.311 113 Q HA 0.061 4.407 4.340 0.010 0.000 0.203 113 Q C -0.184 175.593 176.000 -0.372 0.000 0.954 113 Q CA 0.447 55.986 55.803 -0.440 0.000 0.885 113 Q CB 0.160 28.387 28.738 -0.852 0.000 0.963 113 Q HN 0.195 nan 8.270 nan 0.000 0.471 114 F N 0.399 120.244 119.950 -0.174 0.000 2.399 114 F HA 0.130 4.664 4.527 0.012 0.000 0.342 114 F C 0.270 176.178 175.800 0.181 0.000 1.106 114 F CA -0.719 57.308 58.000 0.046 0.000 1.196 114 F CB 0.666 39.743 39.000 0.129 0.000 1.163 114 F HN -0.286 nan 8.300 nan 0.000 0.547 115 V N 3.266 123.359 119.914 0.299 0.000 2.509 115 V HA 0.188 4.314 4.120 0.010 0.000 0.284 115 V C 0.108 176.377 176.094 0.292 0.000 1.047 115 V CA -1.211 61.207 62.300 0.197 0.000 0.952 115 V CB 1.346 33.112 31.823 -0.095 0.000 0.988 115 V HN 0.600 nan 8.190 nan 0.000 0.469 116 K N 3.112 123.566 120.400 0.091 0.000 2.298 116 K HA 0.386 4.712 4.320 0.010 0.000 0.280 116 K C 0.367 176.865 176.600 -0.171 0.000 1.032 116 K CA -0.224 55.822 56.287 -0.402 0.000 0.958 116 K CB 0.756 32.984 32.500 -0.453 0.000 0.978 116 K HN 0.601 nan 8.250 nan 0.000 0.472 117 I N 1.421 121.848 120.570 -0.237 0.000 3.039 117 I HA 0.133 4.309 4.170 0.010 0.000 0.270 117 I C 0.124 176.134 176.117 -0.177 0.000 1.150 117 I CA 0.112 61.328 61.300 -0.141 0.000 1.448 117 I CB 0.352 38.268 38.000 -0.140 0.000 1.197 117 I HN 0.679 nan 8.210 nan 0.000 0.450 118 D N -1.405 118.851 120.400 -0.240 0.000 2.798 118 D HA 0.155 4.801 4.640 0.010 0.000 0.265 118 D C -1.098 175.053 176.300 -0.250 0.000 1.223 118 D CA -0.301 53.576 54.000 -0.205 0.000 0.743 118 D CB 1.402 42.105 40.800 -0.161 0.000 1.276 118 D HN -0.264 nan 8.370 nan 0.000 0.421 119 T N 1.559 115.989 114.554 -0.206 0.000 2.845 119 T HA 0.636 4.992 4.350 0.010 0.000 0.288 119 T C -0.016 174.516 174.700 -0.280 0.000 0.980 119 T CA -0.239 61.725 62.100 -0.227 0.000 1.071 119 T CB 0.319 69.103 68.868 -0.140 0.000 0.941 119 T HN 0.174 nan 8.240 nan 0.000 0.487 120 I N 2.634 122.920 120.570 -0.473 0.000 2.436 120 I HA 0.628 4.804 4.170 0.010 0.000 0.289 120 I C 0.067 175.965 176.117 -0.366 0.000 1.010 120 I CA -0.927 60.057 61.300 -0.527 0.000 1.098 120 I CB 1.653 39.099 38.000 -0.923 0.000 1.266 120 I HN 0.627 nan 8.210 nan 0.000 0.434 121 A N 4.588 127.359 122.820 -0.081 0.000 2.356 121 A HA 0.903 5.229 4.320 0.010 0.000 0.323 121 A C -0.359 177.375 177.584 0.250 0.000 1.119 121 A CA -0.668 51.414 52.037 0.075 0.000 0.790 121 A CB 1.467 20.490 19.000 0.038 0.000 1.273 121 A HN 0.766 nan 8.150 nan 0.000 0.452 122 A N 0.777 123.756 122.820 0.266 0.000 2.362 122 A HA 0.467 4.793 4.320 0.010 0.000 0.276 122 A C 0.239 177.869 177.584 0.078 0.000 1.153 122 A CA -0.383 51.771 52.037 0.195 0.000 0.813 122 A CB -0.015 19.091 19.000 0.178 0.000 1.081 122 A HN 0.741 nan 8.150 nan 0.000 0.507 123 D N 1.472 121.888 120.400 0.026 0.000 2.144 123 D HA -0.022 4.625 4.640 0.010 0.000 0.200 123 D C 0.274 176.565 176.300 -0.015 0.000 0.978 123 D CA 1.504 55.507 54.000 0.005 0.000 0.833 123 D CB 0.321 41.118 40.800 -0.005 0.000 0.961 123 D HN 0.789 nan 8.370 nan 0.000 0.470 124 E N -0.831 119.344 120.200 -0.041 0.000 2.343 124 E HA 0.476 4.832 4.350 0.010 0.000 0.270 124 E C -0.872 175.710 176.600 -0.030 0.000 0.895 124 E CA -0.683 55.686 56.400 -0.051 0.000 0.767 124 E CB 2.461 32.106 29.700 -0.091 0.000 1.248 124 E HN -0.048 nan 8.360 nan 0.000 0.440 125 S N 0.710 116.400 115.700 -0.018 0.000 2.599 125 S HA 0.588 5.064 4.470 0.010 0.000 0.287 125 S C -0.777 173.835 174.600 0.021 0.000 1.105 125 S CA -0.853 57.385 58.200 0.063 0.000 0.899 125 S CB 0.712 63.967 63.200 0.092 0.000 1.100 125 S HN 0.332 nan 8.310 nan 0.000 0.482 126 F N 1.863 121.816 119.950 0.006 0.000 2.410 126 F HA 0.516 5.047 4.527 0.007 0.000 0.334 126 F C 1.529 177.334 175.800 0.008 0.000 1.134 126 F CA 0.518 58.521 58.000 0.005 0.000 1.227 126 F CB 1.470 40.475 39.000 0.008 0.000 1.194 126 F HN 0.939 nan 8.300 nan 0.000 0.571 127 T N -1.571 113.070 114.554 0.145 0.000 2.742 127 T HA 0.257 4.613 4.350 0.010 0.000 0.282 127 T C 0.235 174.997 174.700 0.104 0.000 1.025 127 T CA -0.870 61.285 62.100 0.091 0.000 1.020 127 T CB 1.454 70.338 68.868 0.026 0.000 1.317 127 T HN 0.565 nan 8.240 nan 0.000 0.538 128 Q N -0.349 119.490 119.800 0.064 0.000 2.435 128 Q HA 0.077 4.424 4.340 0.010 0.000 0.207 128 Q C 2.055 178.083 176.000 0.046 0.000 0.956 128 Q CA 0.408 56.245 55.803 0.056 0.000 0.917 128 Q CB -0.202 28.559 28.738 0.038 0.000 0.997 128 Q HN 0.495 nan 8.270 nan 0.000 0.497 129 V N 1.005 120.938 119.914 0.032 0.000 2.379 129 V HA -0.128 3.998 4.120 0.010 0.000 0.245 129 V C 0.874 176.980 176.094 0.020 0.000 1.044 129 V CA 1.120 63.430 62.300 0.016 0.000 1.036 129 V CB -0.174 31.646 31.823 -0.005 0.000 0.664 129 V HN 0.318 nan 8.190 nan 0.000 0.453 130 D N -0.353 120.064 120.400 0.028 0.000 2.423 130 D HA 0.156 4.803 4.640 0.010 0.000 0.238 130 D C 0.784 177.143 176.300 0.098 0.000 1.142 130 D CA 0.434 54.455 54.000 0.035 0.000 0.884 130 D CB 1.809 42.608 40.800 -0.001 0.000 1.199 130 D HN 0.199 nan 8.370 nan 0.000 0.438 131 I N 0.594 121.214 120.570 0.083 0.000 3.565 131 I HA 0.090 4.266 4.170 0.010 0.000 0.287 131 I C 1.682 177.865 176.117 0.110 0.000 1.193 131 I CA -0.018 61.331 61.300 0.081 0.000 1.402 131 I CB -0.023 38.004 38.000 0.044 0.000 1.284 131 I HN 0.294 nan 8.210 nan 0.000 0.454 135 I N 1.204 121.805 120.570 0.052 0.000 2.916 135 I HA -0.175 4.001 4.170 0.010 0.000 0.267 135 I C 2.552 178.669 176.117 -0.000 0.000 1.263 135 I CA 0.949 62.275 61.300 0.042 0.000 1.471 135 I CB 0.061 38.079 38.000 0.029 0.000 1.089 135 I HN 0.426 nan 8.210 nan 0.000 0.468 136 M N 1.070 120.651 119.600 -0.032 0.000 2.337 136 M HA -0.211 4.275 4.480 0.010 0.000 0.261 136 M C 1.193 177.440 176.300 -0.089 0.000 1.067 136 M CA 1.850 57.113 55.300 -0.062 0.000 1.074 136 M CB -0.050 32.503 32.600 -0.079 0.000 1.395 136 M HN 0.055 nan 8.290 nan 0.000 0.431 137 K N 0.680 121.013 120.400 -0.111 0.000 2.399 137 K HA 0.271 4.597 4.320 0.010 0.000 0.204 137 K C 0.213 176.791 176.600 -0.036 0.000 1.023 137 K CA -0.169 56.034 56.287 -0.139 0.000 1.127 137 K CB 0.351 32.614 32.500 -0.395 0.000 0.856 137 K HN 0.376 nan 8.250 nan 0.000 0.514 138 L N 2.959 124.174 121.223 -0.014 0.000 2.485 138 L HA 0.110 4.457 4.340 0.010 0.000 0.279 138 L C -0.714 176.092 176.870 -0.108 0.000 1.124 138 L CA 0.367 55.189 54.840 -0.029 0.000 0.888 138 L CB -0.430 41.634 42.059 0.009 0.000 1.217 138 L HN 0.172 nan 8.230 nan 0.000 0.464 139 N N 2.693 121.230 118.700 -0.271 0.000 2.525 139 N HA 0.241 4.987 4.740 0.010 0.000 0.271 139 N C -0.670 174.747 175.510 -0.155 0.000 1.194 139 N CA 0.109 52.945 53.050 -0.357 0.000 0.964 139 N CB 0.908 38.849 38.487 -0.911 0.000 1.126 139 N HN 0.459 nan 8.380 nan 0.000 0.452 140 T N 1.831 116.391 114.554 0.011 0.000 3.008 140 T HA 0.216 4.572 4.350 0.010 0.000 0.328 140 T C -1.179 173.636 174.700 0.193 0.000 1.020 140 T CA -0.656 61.527 62.100 0.138 0.000 1.043 140 T CB 0.542 69.463 68.868 0.088 0.000 1.010 140 T HN 0.309 nan 8.240 nan 0.000 0.466 141 E N 3.012 123.395 120.200 0.305 0.000 2.183 141 E HA 0.509 4.865 4.350 0.010 0.000 0.271 141 E C -0.430 176.288 176.600 0.197 0.000 0.919 141 E CA -0.603 55.940 56.400 0.238 0.000 0.781 141 E CB 2.405 32.265 29.700 0.266 0.000 1.140 141 E HN 0.558 nan 8.360 nan 0.000 0.402 142 I N 3.318 123.980 120.570 0.153 0.000 2.406 142 I HA 0.375 4.551 4.170 0.010 0.000 0.290 142 I C 0.066 176.250 176.117 0.112 0.000 0.999 142 I CA -0.823 60.575 61.300 0.162 0.000 1.124 142 I CB 1.167 39.282 38.000 0.191 0.000 1.289 142 I HN 0.077 nan 8.210 nan 0.000 0.441 143 R N 4.506 125.054 120.500 0.079 0.000 2.888 143 R HA 0.577 4.923 4.340 0.010 0.000 0.266 143 R C -1.217 175.035 176.300 -0.080 0.000 1.020 143 R CA -0.824 55.271 56.100 -0.008 0.000 0.963 143 R CB 2.092 32.359 30.300 -0.055 0.000 1.197 143 R HN 0.684 nan 8.270 nan 0.000 0.481 144 D N -0.709 119.565 120.400 -0.209 0.000 2.547 144 D HA 0.452 5.098 4.640 0.010 0.000 0.231 144 D C -0.584 175.445 176.300 -0.451 0.000 1.099 144 D CA -0.696 53.028 54.000 -0.460 0.000 0.901 144 D CB 2.001 42.349 40.800 -0.753 0.000 1.478 144 D HN 0.203 nan 8.370 nan 0.000 0.471 145 V N -2.066 117.508 119.914 -0.566 0.000 2.604 145 V HA 0.784 4.910 4.120 0.010 0.000 0.305 145 V C 0.937 176.754 176.094 -0.462 0.000 1.043 145 V CA -0.604 61.339 62.300 -0.596 0.000 0.888 145 V CB 1.062 32.270 31.823 -1.025 0.000 0.995 145 V HN 0.803 nan 8.190 nan 0.000 0.429 146 G N 2.767 111.377 108.800 -0.315 0.000 2.590 146 G HA2 0.390 4.356 3.960 0.010 0.000 0.276 146 G HA3 0.390 4.356 3.960 0.010 0.000 0.276 146 G C -2.430 172.372 174.900 -0.162 0.000 1.337 146 G CA -1.292 43.689 45.100 -0.200 0.000 1.030 146 G HN 0.741 nan 8.290 nan 0.000 0.534 147 P HA 0.021 nan 4.420 nan 0.000 0.245 147 P C -0.366 176.898 177.300 -0.061 0.000 1.123 147 P CA 0.055 63.109 63.100 -0.076 0.000 0.853 147 P CB -0.038 31.633 31.700 -0.048 0.000 0.786 148 L N 3.266 124.440 121.223 -0.082 0.000 2.418 148 L HA 0.238 4.584 4.340 0.010 0.000 0.265 148 L C 1.431 178.285 176.870 -0.027 0.000 1.143 148 L CA 0.873 55.680 54.840 -0.054 0.000 0.809 148 L CB 0.767 42.773 42.059 -0.088 0.000 1.124 148 L HN 0.375 nan 8.230 nan 0.000 0.456 149 S N -0.739 114.959 115.700 -0.003 0.000 2.612 149 S HA 0.297 4.773 4.470 0.010 0.000 0.278 149 S C 0.489 175.099 174.600 0.017 0.000 1.082 149 S CA -0.533 57.667 58.200 0.001 0.000 1.185 149 S CB 0.519 63.718 63.200 -0.003 0.000 1.077 149 S HN 0.392 nan 8.310 nan 0.000 0.585 150 K N 1.677 122.097 120.400 0.035 0.000 2.148 150 K HA 0.644 4.970 4.320 0.010 0.000 0.239 150 K C 1.548 178.214 176.600 0.110 0.000 1.018 150 K CA 0.250 56.575 56.287 0.064 0.000 0.923 150 K CB 0.339 32.874 32.500 0.059 0.000 1.117 150 K HN 0.208 nan 8.250 nan 0.000 0.477 151 K N 0.642 121.147 120.400 0.175 0.000 2.057 151 K HA -0.007 4.319 4.320 0.010 0.000 0.207 151 K C 1.224 177.983 176.600 0.264 0.000 1.049 151 K CA 1.802 58.238 56.287 0.249 0.000 0.931 151 K CB -0.474 32.218 32.500 0.321 0.000 0.714 151 K HN 0.761 nan 8.250 nan 0.000 0.440 152 G N -1.844 107.152 108.800 0.325 0.000 2.706 152 G HA2 0.641 4.607 3.960 0.010 0.000 0.307 152 G HA3 0.641 4.607 3.960 0.010 0.000 0.307 152 G C -1.096 173.769 174.900 -0.058 0.000 1.307 152 G CA -0.104 44.843 45.100 -0.255 0.000 0.790 152 G HN 0.953 nan 8.290 nan 0.000 0.503 153 F N -2.505 117.079 119.950 -0.610 0.000 2.770 153 F HA 0.724 5.256 4.527 0.010 0.000 0.313 153 F C -2.417 173.176 175.800 -0.344 0.000 1.154 153 F CA -2.079 55.779 58.000 -0.237 0.000 0.923 153 F CB 1.072 40.064 39.000 -0.013 0.000 1.301 153 F HN 0.482 nan 8.300 nan 0.000 0.449 154 Y N 2.581 123.110 120.300 0.381 0.000 2.328 154 Y HA 0.628 5.184 4.550 0.010 0.000 0.337 154 Y C -0.061 176.136 175.900 0.495 0.000 0.966 154 Y CA -0.922 57.384 58.100 0.345 0.000 1.136 154 Y CB 1.611 40.346 38.460 0.458 0.000 1.170 154 Y HN 0.505 nan 8.280 nan 0.000 0.470 155 L N 3.247 124.639 121.223 0.282 0.000 2.453 155 L HA 0.731 5.077 4.340 0.010 0.000 0.261 155 L C 0.088 176.698 176.870 -0.433 0.000 1.179 155 L CA -0.520 54.314 54.840 -0.010 0.000 0.813 155 L CB 1.012 42.975 42.059 -0.161 0.000 1.110 155 L HN 0.798 nan 8.230 nan 0.000 0.466 156 A N 2.175 124.527 122.820 -0.780 0.000 2.572 156 A HA 0.810 5.136 4.320 0.010 0.000 0.295 156 A C -1.578 175.331 177.584 -1.125 0.000 1.072 156 A CA -0.437 51.013 52.037 -0.978 0.000 0.691 156 A CB 1.333 19.674 19.000 -1.097 0.000 1.291 156 A HN 0.433 nan 8.150 nan 0.000 0.404 157 F N 0.327 120.042 119.950 -0.392 0.000 2.556 157 F HA 0.669 5.201 4.527 0.009 0.000 0.314 157 F C 0.185 175.742 175.800 -0.405 0.000 1.106 157 F CA -0.349 57.445 58.000 -0.343 0.000 0.911 157 F CB 2.487 41.121 39.000 -0.610 0.000 1.190 157 F HN 0.607 nan 8.300 nan 0.000 0.448 158 Q N 2.792 122.501 119.800 -0.151 0.000 2.303 158 Q HA 0.264 4.611 4.340 0.010 0.000 0.267 158 Q C -1.867 174.133 176.000 -0.000 0.000 1.011 158 Q CA -0.676 54.833 55.803 -0.491 0.000 0.740 158 Q CB 1.900 29.865 28.738 -1.289 0.000 1.250 158 Q HN 0.794 nan 8.270 nan 0.000 0.458 159 D N 2.332 122.796 120.400 0.108 0.000 2.264 159 D HA 0.202 4.848 4.640 0.010 0.000 0.250 159 D C 0.468 176.742 176.300 -0.045 0.000 1.113 159 D CA -0.438 53.578 54.000 0.026 0.000 0.871 159 D CB 1.469 42.096 40.800 -0.288 0.000 1.167 159 D HN 0.337 nan 8.370 nan 0.000 0.447 160 V N 1.437 121.351 119.914 -0.001 0.000 3.214 160 V HA 0.638 4.764 4.120 0.010 0.000 0.330 160 V C 0.947 177.038 176.094 -0.005 0.000 1.403 160 V CA 0.136 62.437 62.300 0.002 0.000 1.143 160 V CB -0.003 31.838 31.823 0.030 0.000 1.098 160 V HN 0.790 nan 8.190 nan 0.000 0.463 161 G N -0.672 108.110 108.800 -0.031 0.000 2.332 161 G HA2 0.363 4.330 3.960 0.010 0.000 0.216 161 G HA3 0.363 4.330 3.960 0.010 0.000 0.216 161 G C -0.003 174.882 174.900 -0.025 0.000 1.041 161 G CA 0.096 45.176 45.100 -0.033 0.000 0.836 161 G HN 1.191 nan 8.290 nan 0.000 0.530 162 A N -0.887 121.915 122.820 -0.031 0.000 2.282 162 A HA 0.788 5.114 4.320 0.010 0.000 0.324 162 A C 0.231 177.791 177.584 -0.039 0.000 1.119 162 A CA -0.228 51.811 52.037 0.005 0.000 0.880 162 A CB 1.568 20.615 19.000 0.078 0.000 1.294 162 A HN 1.209 nan 8.150 nan 0.000 0.493 163 c N 1.966 120.570 118.600 0.005 0.000 2.250 163 c HA 0.676 5.252 4.570 0.010 0.000 0.319 163 c C -0.706 173.399 174.090 0.025 0.000 1.124 163 c CA -0.445 55.874 56.329 -0.016 0.000 1.527 163 c CB -2.632 39.877 42.510 -0.002 0.000 2.001 163 c HN 0.465 nan 8.230 nan 0.000 0.435 164 I N 4.406 124.977 120.570 0.002 0.000 2.647 164 I HA 0.617 4.793 4.170 0.010 0.000 0.295 164 I C 0.020 176.213 176.117 0.128 0.000 1.078 164 I CA -0.514 60.850 61.300 0.106 0.000 1.048 164 I CB 1.828 39.910 38.000 0.137 0.000 1.239 164 I HN 0.551 nan 8.210 nan 0.000 0.421 165 A N 6.903 129.818 122.820 0.158 0.000 2.311 165 A HA 0.729 5.055 4.320 0.010 0.000 0.306 165 A C -0.732 176.958 177.584 0.177 0.000 1.189 165 A CA -0.476 51.653 52.037 0.153 0.000 0.791 165 A CB 0.816 19.849 19.000 0.055 0.000 1.172 165 A HN 0.702 nan 8.150 nan 0.000 0.481 166 L N 3.315 124.618 121.223 0.133 0.000 2.331 166 L HA 0.246 4.592 4.340 0.010 0.000 0.278 166 L C 0.850 177.760 176.870 0.067 0.000 1.106 166 L CA -0.335 54.514 54.840 0.015 0.000 0.824 166 L CB 1.300 43.206 42.059 -0.256 0.000 1.142 166 L HN 0.583 nan 8.230 nan 0.000 0.443 167 V N 1.006 120.975 119.914 0.091 0.000 3.048 167 V HA 0.106 4.232 4.120 0.010 0.000 0.241 167 V C 0.545 176.675 176.094 0.060 0.000 1.129 167 V CA 0.567 62.907 62.300 0.068 0.000 1.128 167 V CB 1.098 32.967 31.823 0.076 0.000 0.849 167 V HN 0.777 nan 8.190 nan 0.000 0.475 168 S N -0.342 115.412 115.700 0.091 0.000 2.566 168 S HA 0.630 5.106 4.470 0.010 0.000 0.273 168 S C -1.495 173.193 174.600 0.147 0.000 1.157 168 S CA -0.409 57.854 58.200 0.105 0.000 0.938 168 S CB 1.899 65.155 63.200 0.093 0.000 1.087 168 S HN -0.055 nan 8.310 nan 0.000 0.474 169 V N 5.190 125.227 119.914 0.205 0.000 2.487 169 V HA 0.701 4.827 4.120 0.010 0.000 0.298 169 V C -0.053 176.201 176.094 0.266 0.000 1.028 169 V CA -0.730 61.726 62.300 0.261 0.000 0.860 169 V CB 1.626 33.669 31.823 0.365 0.000 0.991 169 V HN 0.877 nan 8.190 nan 0.000 0.427 170 R N 3.476 124.132 120.500 0.260 0.000 2.574 170 R HA 0.784 5.130 4.340 0.010 0.000 0.288 170 R C -2.150 174.351 176.300 0.334 0.000 1.004 170 R CA -0.436 55.822 56.100 0.263 0.000 0.895 170 R CB 2.287 32.715 30.300 0.214 0.000 1.191 170 R HN 0.508 nan 8.270 nan 0.000 0.444 171 V N 6.232 126.330 119.914 0.307 0.000 2.409 171 V HA 0.577 4.703 4.120 0.010 0.000 0.291 171 V C -0.653 175.655 176.094 0.355 0.000 1.020 171 V CA -0.538 61.935 62.300 0.287 0.000 0.848 171 V CB 0.804 32.755 31.823 0.215 0.000 0.990 171 V HN 0.694 nan 8.190 nan 0.000 0.430 172 F N 4.171 124.235 119.950 0.190 0.000 2.706 172 F HA 0.947 5.480 4.527 0.010 0.000 0.328 172 F C -1.059 174.923 175.800 0.303 0.000 1.123 172 F CA -1.700 56.395 58.000 0.158 0.000 0.978 172 F CB 1.694 40.716 39.000 0.037 0.000 1.404 172 F HN 0.516 nan 8.300 nan 0.000 0.497 173 Y N -1.563 118.914 120.300 0.295 0.000 2.588 173 Y HA 0.904 5.459 4.550 0.010 0.000 0.343 173 Y C -0.690 175.379 175.900 0.282 0.000 1.065 173 Y CA -1.107 57.126 58.100 0.220 0.000 1.038 173 Y CB 0.625 39.157 38.460 0.119 0.000 1.297 173 Y HN 1.041 nan 8.280 nan 0.000 0.467 174 K N 0.000 120.646 120.400 0.411 0.000 2.780 174 K HA 0.000 4.326 4.320 0.010 0.000 0.191 174 K CA 0.000 56.424 56.287 0.228 0.000 0.838 174 K CB 0.000 32.599 32.500 0.165 0.000 1.064 174 K HN 0.000 nan 8.250 nan 0.000 0.543