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 2a77_1_H DATA FIRST_RESID 1 DATA SEQUENCE DVKLVESGGG LVKPGGSLRL ScAASGFTFR NYGMSWVRQT PEKRLEWVAA DATA SEQUENCE ISGNSLYTSY PDSVKGRFTI SRDNAKNNLY LQMSSLRSED TALYFcARHD DATA SEQUENCE DYXXXXPYFF DVWGAGTTVT ASSAKTTPPS VYPLAPGSAA QTNSMVTLGc DATA SEQUENCE LVKGYFPEPV TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS DATA SEQUENCE ETVTcNVAHP ASSTKVDKKI VPR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.327 176.300 0.045 0.000 2.045 1 D CA 0.000 54.014 54.000 0.024 0.000 0.868 1 D CB 0.000 40.810 40.800 0.017 0.000 0.688 2 V N 2.948 122.882 119.914 0.035 0.000 2.446 2 V HA 0.271 4.391 4.120 0.000 0.000 0.276 2 V C 0.281 176.396 176.094 0.036 0.000 1.030 2 V CA 0.682 63.010 62.300 0.048 0.000 1.033 2 V CB 0.786 32.558 31.823 -0.084 0.000 0.993 2 V HN 0.125 nan 8.190 nan 0.000 0.477 3 K N 5.046 125.508 120.400 0.103 0.000 2.498 3 K HA 0.722 5.043 4.320 0.000 0.000 0.254 3 K C -1.698 174.964 176.600 0.103 0.000 0.933 3 K CA -0.773 55.559 56.287 0.075 0.000 0.806 3 K CB 1.903 34.434 32.500 0.051 0.000 1.301 3 K HN 0.544 nan 8.250 nan 0.000 0.432 4 L N 3.591 124.857 121.223 0.072 0.000 2.356 4 L HA 0.538 4.878 4.340 0.000 0.000 0.277 4 L C -1.058 175.837 176.870 0.043 0.000 0.996 4 L CA -1.199 53.671 54.840 0.051 0.000 0.822 4 L CB 2.050 44.132 42.059 0.038 0.000 1.256 4 L HN 0.274 nan 8.230 nan 0.000 0.413 5 V N 2.176 122.098 119.914 0.014 0.000 2.349 5 V HA 0.302 4.422 4.120 0.000 0.000 0.284 5 V C -0.240 175.881 176.094 0.045 0.000 1.014 5 V CA -0.751 61.568 62.300 0.031 0.000 0.826 5 V CB 1.427 33.260 31.823 0.015 0.000 1.009 5 V HN 0.660 nan 8.190 nan 0.000 0.431 6 E N 2.758 123.011 120.200 0.088 0.000 2.366 6 E HA 0.650 5.000 4.350 0.000 0.000 0.266 6 E C 0.189 176.858 176.600 0.114 0.000 1.051 6 E CA -0.052 56.440 56.400 0.153 0.000 0.884 6 E CB 1.241 31.078 29.700 0.230 0.000 1.006 6 E HN 0.863 nan 8.360 nan 0.000 0.417 7 S N -0.234 115.543 115.700 0.128 0.000 2.671 7 S HA 0.772 5.242 4.470 0.000 0.000 0.277 7 S C 0.622 175.250 174.600 0.048 0.000 1.165 7 S CA -0.447 57.793 58.200 0.067 0.000 0.822 7 S CB 1.692 64.922 63.200 0.050 0.000 1.150 7 S HN 0.913 nan 8.310 nan 0.000 0.479 8 G N -0.444 108.357 108.800 0.002 0.000 2.218 8 G HA2 0.038 3.998 3.960 0.000 0.000 0.216 8 G HA3 0.038 3.998 3.960 0.000 0.000 0.216 8 G C 0.668 175.519 174.900 -0.083 0.000 0.994 8 G CA 0.048 45.125 45.100 -0.038 0.000 0.637 8 G HN 1.589 nan 8.290 nan 0.000 0.505 9 G N 0.162 108.918 108.800 -0.073 0.000 2.559 9 G HA2 0.630 4.591 3.960 0.000 0.000 0.235 9 G HA3 0.630 4.591 3.960 0.000 0.000 0.235 9 G C 0.652 175.506 174.900 -0.077 0.000 1.266 9 G CA 1.177 46.221 45.100 -0.092 0.000 0.847 9 G HN 1.642 nan 8.290 nan 0.000 0.583 10 G N -0.422 108.331 108.800 -0.078 0.000 2.435 10 G HA2 0.518 4.479 3.960 0.000 0.000 0.296 10 G HA3 0.518 4.479 3.960 0.000 0.000 0.296 10 G C -1.790 173.091 174.900 -0.031 0.000 1.240 10 G CA -0.471 44.598 45.100 -0.052 0.000 0.872 10 G HN 1.252 nan 8.290 nan 0.000 0.480 11 L N 0.634 121.854 121.223 -0.005 0.000 2.313 11 L HA 0.850 5.190 4.340 0.000 0.000 0.283 11 L C -0.731 176.165 176.870 0.044 0.000 1.013 11 L CA -0.814 54.053 54.840 0.044 0.000 0.816 11 L CB 1.685 43.797 42.059 0.088 0.000 1.236 11 L HN 0.487 nan 8.230 nan 0.000 0.419 12 V N 3.634 123.578 119.914 0.049 0.000 2.789 12 V HA 0.523 4.643 4.120 0.000 0.000 0.311 12 V C -0.518 175.602 176.094 0.043 0.000 1.073 12 V CA -1.106 61.209 62.300 0.027 0.000 0.921 12 V CB 1.880 33.698 31.823 -0.009 0.000 1.009 12 V HN 0.707 nan 8.190 nan 0.000 0.426 13 K N 3.815 124.232 120.400 0.029 0.000 2.448 13 K HA 0.323 4.643 4.320 0.000 0.000 0.278 13 K C -2.687 173.924 176.600 0.019 0.000 1.009 13 K CA -1.430 54.870 56.287 0.022 0.000 0.995 13 K CB -0.471 32.035 32.500 0.010 0.000 0.917 13 K HN 0.325 nan 8.250 nan 0.000 0.481 14 P HA -0.068 nan 4.420 nan 0.000 0.263 14 P C 0.776 178.082 177.300 0.010 0.000 1.175 14 P CA 1.332 64.444 63.100 0.019 0.000 0.761 14 P CB 0.514 32.224 31.700 0.016 0.000 0.794 15 G N 1.529 110.335 108.800 0.011 0.000 2.234 15 G HA2 -0.168 3.792 3.960 0.000 0.000 0.235 15 G HA3 -0.168 3.792 3.960 0.000 0.000 0.235 15 G C 0.703 175.603 174.900 -0.001 0.000 0.997 15 G CA -0.115 44.987 45.100 0.004 0.000 0.623 15 G HN 0.883 nan 8.290 nan 0.000 0.514 16 G N -0.252 108.547 108.800 -0.002 0.000 2.570 16 G HA2 0.566 4.527 3.960 0.000 0.000 0.276 16 G HA3 0.566 4.527 3.960 0.000 0.000 0.276 16 G C 0.061 174.945 174.900 -0.026 0.000 1.346 16 G CA 0.905 45.997 45.100 -0.013 0.000 1.034 16 G HN 1.126 nan 8.290 nan 0.000 0.512 17 S N -1.615 114.058 115.700 -0.045 0.000 2.595 17 S HA 0.703 5.173 4.470 0.000 0.000 0.281 17 S C -1.416 173.123 174.600 -0.102 0.000 1.117 17 S CA -0.409 57.748 58.200 -0.072 0.000 0.873 17 S CB 1.969 65.131 63.200 -0.063 0.000 1.108 17 S HN 0.666 nan 8.310 nan 0.000 0.477 18 L N 1.687 122.818 121.223 -0.153 0.000 2.591 18 L HA 0.589 4.929 4.340 0.000 0.000 0.257 18 L C -1.280 175.449 176.870 -0.236 0.000 0.935 18 L CA -0.283 54.446 54.840 -0.185 0.000 0.873 18 L CB 1.989 43.917 42.059 -0.219 0.000 1.397 18 L HN 0.772 nan 8.230 nan 0.000 0.414 19 R N 4.252 124.633 120.500 -0.199 0.000 2.480 19 R HA 0.808 5.148 4.340 0.000 0.000 0.306 19 R C -1.721 174.472 176.300 -0.178 0.000 0.958 19 R CA -0.582 55.399 56.100 -0.199 0.000 0.861 19 R CB 1.087 31.302 30.300 -0.142 0.000 1.171 19 R HN 0.725 nan 8.270 nan 0.000 0.445 20 L N 2.316 123.385 121.223 -0.257 0.000 2.344 20 L HA 0.543 4.883 4.340 0.000 0.000 0.272 20 L C -0.162 176.780 176.870 0.121 0.000 1.035 20 L CA -0.834 53.890 54.840 -0.193 0.000 0.807 20 L CB 2.100 43.813 42.059 -0.577 0.000 1.237 20 L HN 0.634 nan 8.230 nan 0.000 0.442 21 S N 0.312 116.173 115.700 0.268 0.000 2.542 21 S HA 0.529 4.999 4.470 0.000 0.000 0.293 21 S C -1.302 173.500 174.600 0.336 0.000 1.089 21 S CA -0.544 57.861 58.200 0.342 0.000 0.961 21 S CB 2.071 65.423 63.200 0.255 0.000 1.062 21 S HN 0.697 nan 8.310 nan 0.000 0.483 22 c N 3.080 121.773 118.600 0.155 0.000 2.432 22 c HA 0.826 5.397 4.570 0.000 0.000 0.334 22 c C -0.163 173.833 174.090 -0.157 0.000 1.155 22 c CA -0.406 55.918 56.329 -0.009 0.000 1.335 22 c CB -0.710 41.663 42.510 -0.227 0.000 1.964 22 c HN 0.961 nan 8.230 nan 0.000 0.444 23 A N 4.724 127.465 122.820 -0.132 0.000 2.260 23 A HA 0.817 5.137 4.320 0.000 0.000 0.314 23 A C 0.150 177.596 177.584 -0.229 0.000 1.257 23 A CA 0.041 51.952 52.037 -0.212 0.000 0.871 23 A CB 0.676 19.603 19.000 -0.122 0.000 1.166 23 A HN 1.779 nan 8.150 nan 0.000 0.522 24 A N 2.552 125.117 122.820 -0.425 0.000 2.305 24 A HA 0.810 5.130 4.320 0.000 0.000 0.322 24 A C 0.312 177.699 177.584 -0.328 0.000 1.187 24 A CA 0.091 51.916 52.037 -0.353 0.000 0.825 24 A CB 0.563 19.167 19.000 -0.660 0.000 1.164 24 A HN 1.817 nan 8.150 nan 0.000 0.498 25 S N 0.101 115.727 115.700 -0.123 0.000 2.618 25 S HA 0.757 5.228 4.470 0.000 0.000 0.277 25 S C 0.386 175.036 174.600 0.082 0.000 1.138 25 S CA -0.112 58.029 58.200 -0.099 0.000 0.844 25 S CB 1.274 64.440 63.200 -0.056 0.000 1.127 25 S HN 2.554 nan 8.310 nan 0.000 0.474 26 G N 0.180 109.012 108.800 0.054 0.000 2.136 26 G HA2 -0.014 3.946 3.960 0.000 0.000 0.242 26 G HA3 -0.014 3.946 3.960 0.000 0.000 0.242 26 G C -0.253 174.814 174.900 0.279 0.000 0.989 26 G CA 0.528 45.715 45.100 0.146 0.000 0.682 26 G HN 2.075 nan 8.290 nan 0.000 0.522 27 F N -2.982 116.953 119.950 -0.025 0.000 2.769 27 F HA 0.625 5.153 4.527 0.002 0.000 0.313 27 F C -0.367 175.469 175.800 0.061 0.000 1.146 27 F CA -0.951 57.048 58.000 -0.001 0.000 0.934 27 F CB 0.346 39.283 39.000 -0.105 0.000 1.283 27 F HN 0.061 nan 8.300 nan 0.000 0.443 28 T N 3.783 118.439 114.554 0.169 0.000 2.848 28 T HA 0.104 4.455 4.350 0.000 0.000 0.283 28 T C 0.722 175.508 174.700 0.143 0.000 0.919 28 T CA 0.025 62.176 62.100 0.085 0.000 1.071 28 T CB -0.337 68.603 68.868 0.120 0.000 0.912 28 T HN 0.578 nan 8.240 nan 0.000 0.570 29 F N 4.682 124.415 119.950 -0.362 0.000 2.120 29 F HA -0.196 4.331 4.527 0.000 0.000 0.300 29 F C 2.468 178.284 175.800 0.026 0.000 1.095 29 F CA 1.399 59.191 58.000 -0.347 0.000 1.249 29 F CB -0.123 38.614 39.000 -0.439 0.000 0.995 29 F HN 0.532 nan 8.300 nan 0.000 0.480 30 R N 0.109 120.611 120.500 0.004 0.000 2.127 30 R HA -0.197 4.143 4.340 0.000 0.000 0.238 30 R C 1.404 177.674 176.300 -0.050 0.000 1.134 30 R CA 1.862 57.925 56.100 -0.060 0.000 0.975 30 R CB -1.131 29.171 30.300 0.003 0.000 0.865 30 R HN 0.268 nan 8.270 nan 0.000 0.447 31 N N -0.336 118.380 118.700 0.028 0.000 2.494 31 N HA -0.042 4.698 4.740 0.000 0.000 0.182 31 N C -0.578 174.834 175.510 -0.163 0.000 1.076 31 N CA 0.701 53.720 53.050 -0.051 0.000 0.908 31 N CB 0.035 38.469 38.487 -0.088 0.000 0.967 31 N HN 0.260 nan 8.380 nan 0.000 0.449 32 Y N 0.237 120.492 120.300 -0.076 0.000 2.341 32 Y HA 0.500 5.050 4.550 -0.000 0.000 0.337 32 Y C 1.199 176.940 175.900 -0.265 0.000 1.014 32 Y CA -1.105 56.932 58.100 -0.105 0.000 1.111 32 Y CB 1.337 39.827 38.460 0.049 0.000 1.194 32 Y HN -0.136 nan 8.280 nan 0.000 0.462 33 G N 3.790 112.469 108.800 -0.201 0.000 2.544 33 G HA2 0.441 4.401 3.960 0.000 0.000 0.242 33 G HA3 0.441 4.401 3.960 0.000 0.000 0.242 33 G C -0.562 173.852 174.900 -0.809 0.000 1.247 33 G CA -0.493 44.338 45.100 -0.448 0.000 0.840 33 G HN 0.392 nan 8.290 nan 0.000 0.578 34 M N 0.152 119.422 119.600 -0.550 0.000 2.501 34 M HA 0.481 4.961 4.480 0.000 0.000 0.293 34 M C -0.586 175.761 176.300 0.078 0.000 1.192 34 M CA -0.685 54.455 55.300 -0.266 0.000 0.886 34 M CB 1.924 34.440 32.600 -0.141 0.000 1.710 34 M HN 0.443 nan 8.290 nan 0.000 0.457 35 S N 0.308 116.094 115.700 0.143 0.000 2.599 35 S HA 0.722 5.192 4.470 0.000 0.000 0.287 35 S C -1.826 172.726 174.600 -0.080 0.000 1.105 35 S CA -0.626 57.743 58.200 0.281 0.000 0.899 35 S CB 1.655 65.241 63.200 0.643 0.000 1.100 35 S HN 0.583 nan 8.310 nan 0.000 0.482 36 W N 1.219 122.588 121.300 0.114 0.000 2.469 36 W HA 0.676 5.336 4.660 -0.000 0.000 0.320 36 W C -0.809 175.730 176.519 0.033 0.000 1.086 36 W CA -0.475 56.921 57.345 0.084 0.000 1.211 36 W CB 1.041 30.596 29.460 0.159 0.000 1.298 36 W HN 0.251 nan 8.180 nan 0.000 0.525 37 V N 4.075 124.156 119.914 0.278 0.000 2.577 37 V HA 0.520 4.640 4.120 0.000 0.000 0.303 37 V C -0.260 176.027 176.094 0.322 0.000 1.042 37 V CA -1.345 61.095 62.300 0.233 0.000 0.872 37 V CB 1.540 33.403 31.823 0.067 0.000 0.998 37 V HN 0.591 nan 8.190 nan 0.000 0.423 38 R N 3.221 123.788 120.500 0.111 0.000 2.720 38 R HA 0.819 5.159 4.340 0.000 0.000 0.272 38 R C -0.663 175.680 176.300 0.072 0.000 0.991 38 R CA -0.872 55.122 56.100 -0.177 0.000 1.010 38 R CB 1.703 31.563 30.300 -0.734 0.000 1.141 38 R HN 0.630 nan 8.270 nan 0.000 0.494 39 Q N 1.446 121.283 119.800 0.061 0.000 2.325 39 Q HA 0.237 4.577 4.340 0.000 0.000 0.270 39 Q C -0.897 175.133 176.000 0.050 0.000 1.020 39 Q CA -0.697 55.194 55.803 0.147 0.000 0.785 39 Q CB 1.975 30.898 28.738 0.309 0.000 1.259 39 Q HN 0.854 nan 8.270 nan 0.000 0.452 40 T N 0.906 115.494 114.554 0.058 0.000 2.788 40 T HA 0.303 4.653 4.350 0.000 0.000 0.287 40 T C -1.848 172.890 174.700 0.064 0.000 1.007 40 T CA -1.299 60.831 62.100 0.051 0.000 1.005 40 T CB 0.589 69.492 68.868 0.058 0.000 1.012 40 T HN 0.418 nan 8.240 nan 0.000 0.530 41 P HA -0.083 nan 4.420 nan 0.000 0.216 41 P C 0.996 178.339 177.300 0.071 0.000 1.153 41 P CA 1.111 64.257 63.100 0.076 0.000 0.858 41 P CB -0.072 31.686 31.700 0.096 0.000 0.789 42 E N -0.713 119.528 120.200 0.068 0.000 2.516 42 E HA -0.068 4.282 4.350 0.000 0.000 0.199 42 E C 0.491 177.126 176.600 0.058 0.000 1.069 42 E CA 0.468 56.904 56.400 0.061 0.000 0.876 42 E CB -0.445 29.289 29.700 0.056 0.000 0.843 42 E HN 0.062 nan 8.360 nan 0.000 0.530 43 K N -0.791 119.647 120.400 0.064 0.000 3.456 43 K HA -0.163 4.157 4.320 0.000 0.000 0.297 43 K C -0.386 176.255 176.600 0.069 0.000 1.371 43 K CA 0.364 56.691 56.287 0.067 0.000 0.916 43 K CB -1.725 30.807 32.500 0.052 0.000 1.413 43 K HN 0.201 nan 8.250 nan 0.000 0.474 44 R N 0.546 121.089 120.500 0.072 0.000 2.490 44 R HA 0.393 4.733 4.340 0.000 0.000 0.280 44 R C 0.528 176.890 176.300 0.104 0.000 1.077 44 R CA -0.228 55.919 56.100 0.079 0.000 1.065 44 R CB 0.488 30.832 30.300 0.073 0.000 1.003 44 R HN 0.035 nan 8.270 nan 0.000 0.470 45 L N 2.578 123.874 121.223 0.123 0.000 2.307 45 L HA 0.365 4.705 4.340 0.000 0.000 0.282 45 L C -0.186 176.795 176.870 0.185 0.000 1.051 45 L CA -0.144 54.802 54.840 0.176 0.000 0.804 45 L CB 1.444 43.626 42.059 0.204 0.000 1.197 45 L HN 0.554 nan 8.230 nan 0.000 0.431 46 E N 2.294 122.614 120.200 0.199 0.000 2.281 46 E HA 0.101 4.451 4.350 0.000 0.000 0.266 46 E C -1.603 175.148 176.600 0.252 0.000 0.893 46 E CA -0.661 55.861 56.400 0.203 0.000 0.798 46 E CB 1.856 31.631 29.700 0.125 0.000 1.245 46 E HN 0.430 nan 8.360 nan 0.000 0.410 47 W N 5.281 126.675 121.300 0.156 0.000 2.308 47 W HA 0.155 4.815 4.660 0.000 0.000 0.324 47 W C 0.462 177.105 176.519 0.205 0.000 1.387 47 W CA 0.100 57.551 57.345 0.178 0.000 1.250 47 W CB 0.727 30.305 29.460 0.196 0.000 1.257 47 W HN 0.379 nan 8.180 nan 0.000 0.554 48 V N 2.822 122.417 119.914 -0.531 0.000 3.572 48 V HA 0.689 4.809 4.120 0.000 0.000 0.260 48 V C 0.384 176.129 176.094 -0.582 0.000 1.324 48 V CA 0.368 62.414 62.300 -0.423 0.000 1.068 48 V CB -0.651 31.247 31.823 0.124 0.000 0.837 48 V HN 1.043 nan 8.190 nan 0.000 0.450 49 A N -0.242 122.140 122.820 -0.731 0.000 2.594 49 A HA 0.931 5.251 4.320 0.000 0.000 0.296 49 A C -0.805 176.885 177.584 0.177 0.000 1.056 49 A CA 0.028 51.869 52.037 -0.326 0.000 0.693 49 A CB 1.121 20.221 19.000 0.167 0.000 1.278 49 A HN 1.673 nan 8.150 nan 0.000 0.408 50 A N 0.883 123.909 122.820 0.344 0.000 2.435 50 A HA 0.903 5.223 4.320 0.000 0.000 0.304 50 A C -1.006 176.783 177.584 0.342 0.000 1.064 50 A CA -0.413 51.978 52.037 0.591 0.000 0.727 50 A CB 1.158 20.670 19.000 0.854 0.000 1.284 50 A HN 1.863 nan 8.150 nan 0.000 0.415 51 I N 1.249 122.030 120.570 0.351 0.000 2.619 51 I HA 0.463 4.633 4.170 0.000 0.000 0.292 51 I C 0.371 176.632 176.117 0.241 0.000 1.100 51 I CA -0.272 61.183 61.300 0.259 0.000 1.043 51 I CB 2.257 40.360 38.000 0.173 0.000 1.239 51 I HN 0.849 nan 8.210 nan 0.000 0.420 52 S N 4.365 120.225 115.700 0.267 0.000 2.600 52 S HA 0.269 4.739 4.470 0.000 0.000 0.265 52 S C 1.278 175.887 174.600 0.014 0.000 1.325 52 S CA 0.027 58.303 58.200 0.127 0.000 1.002 52 S CB 1.391 64.674 63.200 0.139 0.000 0.921 52 S HN 0.909 nan 8.310 nan 0.000 0.554 53 G N 1.472 110.241 108.800 -0.051 0.000 2.450 53 G HA2 -0.279 3.681 3.960 0.000 0.000 0.220 53 G HA3 -0.279 3.681 3.960 0.000 0.000 0.220 53 G C 1.071 175.936 174.900 -0.058 0.000 1.130 53 G CA 1.011 46.046 45.100 -0.108 0.000 0.760 53 G HN 0.932 nan 8.290 nan 0.000 0.557 54 N N -1.240 117.457 118.700 -0.004 0.000 2.270 54 N HA 0.124 4.864 4.740 0.000 0.000 0.198 54 N C 0.926 176.465 175.510 0.049 0.000 1.117 54 N CA 0.707 53.769 53.050 0.019 0.000 0.845 54 N CB 0.332 38.833 38.487 0.023 0.000 0.980 54 N HN 0.088 nan 8.380 nan 0.000 0.486 55 S N -0.838 114.900 115.700 0.063 0.000 3.011 55 S HA -0.171 4.300 4.470 0.000 0.000 0.278 55 S C 0.847 175.512 174.600 0.107 0.000 1.300 55 S CA 1.055 59.311 58.200 0.093 0.000 1.248 55 S CB -1.851 61.403 63.200 0.091 0.000 1.517 55 S HN 0.488 nan 8.310 nan 0.000 0.685 56 L N -1.005 120.285 121.223 0.111 0.000 2.291 56 L HA 0.090 4.430 4.340 0.000 0.000 0.214 56 L C 0.880 177.851 176.870 0.168 0.000 1.120 56 L CA 1.193 56.102 54.840 0.116 0.000 0.799 56 L CB -0.116 41.999 42.059 0.094 0.000 0.925 56 L HN 0.552 nan 8.230 nan 0.000 0.446 57 Y N 1.005 121.338 120.300 0.054 0.000 2.341 57 Y HA 0.412 4.962 4.550 0.000 0.000 0.338 57 Y C -0.014 175.931 175.900 0.076 0.000 0.965 57 Y CA -1.022 57.117 58.100 0.064 0.000 1.108 57 Y CB 1.427 39.921 38.460 0.057 0.000 1.180 57 Y HN -0.072 nan 8.280 nan 0.000 0.458 58 T N 1.542 115.822 114.554 -0.458 0.000 2.906 58 T HA 0.863 5.213 4.350 0.000 0.000 0.295 58 T C -0.715 173.512 174.700 -0.787 0.000 1.075 58 T CA -0.467 61.360 62.100 -0.455 0.000 1.005 58 T CB 1.533 70.307 68.868 -0.157 0.000 1.136 58 T HN 0.890 nan 8.240 nan 0.000 0.498 59 S N 0.180 115.537 115.700 -0.572 0.000 2.615 59 S HA 0.797 5.268 4.470 0.000 0.000 0.269 59 S C -2.143 172.162 174.600 -0.491 0.000 1.161 59 S CA -1.036 56.962 58.200 -0.337 0.000 0.817 59 S CB 0.988 64.211 63.200 0.039 0.000 1.131 59 S HN 0.892 nan 8.310 nan 0.000 0.467 60 Y N -0.244 120.157 120.300 0.169 0.000 2.552 60 Y HA 0.652 5.202 4.550 0.000 0.000 0.337 60 Y C -2.748 173.143 175.900 -0.015 0.000 1.094 60 Y CA -1.714 56.313 58.100 -0.122 0.000 1.028 60 Y CB 1.780 40.187 38.460 -0.090 0.000 1.321 60 Y HN 0.582 nan 8.280 nan 0.000 0.456 61 P HA 0.092 nan 4.420 nan 0.000 0.274 61 P C -0.234 177.110 177.300 0.073 0.000 1.246 61 P CA -0.065 63.125 63.100 0.149 0.000 0.795 61 P CB 1.382 33.148 31.700 0.109 0.000 1.006 62 D N 0.163 120.609 120.400 0.076 0.000 2.182 62 D HA -0.141 4.500 4.640 0.000 0.000 0.201 62 D C 1.910 178.187 176.300 -0.038 0.000 0.986 62 D CA 1.747 55.762 54.000 0.025 0.000 0.847 62 D CB -0.557 40.265 40.800 0.037 0.000 0.942 62 D HN 0.450 nan 8.370 nan 0.000 0.467 63 S N -0.177 115.494 115.700 -0.049 0.000 2.469 63 S HA -0.113 4.358 4.470 0.000 0.000 0.238 63 S C 1.855 176.326 174.600 -0.215 0.000 0.998 63 S CA 1.190 59.332 58.200 -0.097 0.000 0.957 63 S CB -0.193 62.966 63.200 -0.067 0.000 0.764 63 S HN 0.268 nan 8.310 nan 0.000 0.514 64 V N -3.350 116.395 119.914 -0.282 0.000 3.485 64 V HA 0.448 4.569 4.120 0.000 0.000 0.280 64 V C 0.380 176.221 176.094 -0.423 0.000 1.495 64 V CA -0.589 61.388 62.300 -0.539 0.000 1.018 64 V CB -0.695 30.583 31.823 -0.907 0.000 0.818 64 V HN 0.215 nan 8.190 nan 0.000 0.436 65 K N 1.552 121.795 120.400 -0.262 0.000 2.504 65 K HA 0.330 4.650 4.320 0.000 0.000 0.278 65 K C 1.392 177.852 176.600 -0.234 0.000 1.025 65 K CA 1.563 57.694 56.287 -0.261 0.000 1.093 65 K CB 0.012 32.456 32.500 -0.094 0.000 0.873 65 K HN 0.871 nan 8.250 nan 0.000 0.483 66 G N 3.715 112.355 108.800 -0.268 0.000 2.268 66 G HA2 -0.316 3.644 3.960 0.000 0.000 0.240 66 G HA3 -0.316 3.644 3.960 0.000 0.000 0.240 66 G C 0.869 175.688 174.900 -0.136 0.000 1.010 66 G CA 0.431 45.430 45.100 -0.168 0.000 0.618 66 G HN 0.694 nan 8.290 nan 0.000 0.516 67 R N -1.133 119.277 120.500 -0.150 0.000 2.221 67 R HA 0.402 4.742 4.340 0.000 0.000 0.195 67 R C 0.238 176.645 176.300 0.179 0.000 0.956 67 R CA 0.269 56.358 56.100 -0.019 0.000 1.064 67 R CB 0.337 30.615 30.300 -0.036 0.000 1.049 67 R HN 0.256 nan 8.270 nan 0.000 0.534 68 F N 1.177 120.981 119.950 -0.243 0.000 2.450 68 F HA 0.432 4.959 4.527 0.000 0.000 0.332 68 F C 0.138 175.766 175.800 -0.287 0.000 1.093 68 F CA -1.249 56.625 58.000 -0.211 0.000 1.003 68 F CB 1.949 40.876 39.000 -0.121 0.000 1.151 68 F HN -0.277 nan 8.300 nan 0.000 0.474 69 T N 4.314 118.919 114.554 0.084 0.000 2.881 69 T HA 0.461 4.811 4.350 0.000 0.000 0.291 69 T C -0.510 174.347 174.700 0.261 0.000 0.990 69 T CA -0.392 61.801 62.100 0.155 0.000 0.976 69 T CB 1.579 70.490 68.868 0.073 0.000 0.970 69 T HN 0.491 nan 8.240 nan 0.000 0.438 70 I N 3.590 124.437 120.570 0.462 0.000 2.440 70 I HA 0.680 4.850 4.170 0.000 0.000 0.294 70 I C -0.061 176.247 176.117 0.319 0.000 0.995 70 I CA 0.165 61.694 61.300 0.382 0.000 1.306 70 I CB 0.735 38.964 38.000 0.381 0.000 1.407 70 I HN 0.850 nan 8.210 nan 0.000 0.501 71 S N 6.447 122.352 115.700 0.342 0.000 2.643 71 S HA 0.778 5.248 4.470 0.000 0.000 0.270 71 S C -1.029 173.793 174.600 0.370 0.000 1.166 71 S CA -1.111 57.277 58.200 0.312 0.000 0.815 71 S CB 2.051 65.421 63.200 0.284 0.000 1.139 71 S HN 0.893 nan 8.310 nan 0.000 0.472 72 R N -0.424 120.271 120.500 0.326 0.000 2.710 72 R HA 0.750 5.090 4.340 0.000 0.000 0.270 72 R C -2.333 174.158 176.300 0.318 0.000 1.021 72 R CA -0.757 55.516 56.100 0.288 0.000 0.889 72 R CB 1.256 31.690 30.300 0.223 0.000 1.243 72 R HN 0.538 nan 8.270 nan 0.000 0.464 73 D N 0.846 121.431 120.400 0.308 0.000 2.408 73 D HA 0.234 4.874 4.640 0.000 0.000 0.261 73 D C -0.411 176.024 176.300 0.224 0.000 1.190 73 D CA -0.502 53.661 54.000 0.273 0.000 0.910 73 D CB 1.090 42.093 40.800 0.338 0.000 1.097 73 D HN 0.554 nan 8.370 nan 0.000 0.522 74 N N 1.978 120.819 118.700 0.234 0.000 2.166 74 N HA -0.127 4.613 4.740 0.000 0.000 0.186 74 N C 1.646 177.250 175.510 0.156 0.000 1.019 74 N CA 1.212 54.432 53.050 0.284 0.000 0.856 74 N CB -0.007 38.583 38.487 0.172 0.000 0.993 74 N HN 0.534 nan 8.380 nan 0.000 0.426 75 A N 0.624 123.502 122.820 0.097 0.000 2.067 75 A HA -0.069 4.251 4.320 0.000 0.000 0.219 75 A C 1.618 179.211 177.584 0.015 0.000 1.158 75 A CA 1.184 53.250 52.037 0.048 0.000 0.661 75 A CB -0.032 18.997 19.000 0.048 0.000 0.801 75 A HN 0.229 nan 8.150 nan 0.000 0.452 76 K N -1.033 119.374 120.400 0.013 0.000 2.387 76 K HA 0.135 4.455 4.320 0.000 0.000 0.203 76 K C -0.457 176.047 176.600 -0.161 0.000 1.030 76 K CA 0.051 56.317 56.287 -0.034 0.000 1.099 76 K CB 0.226 32.745 32.500 0.033 0.000 0.863 76 K HN 0.411 nan 8.250 nan 0.000 0.529 77 N N 1.691 120.247 118.700 -0.240 0.000 2.727 77 N HA -0.198 4.542 4.740 0.000 0.000 0.249 77 N C -1.331 173.606 175.510 -0.955 0.000 1.048 77 N CA 0.730 53.360 53.050 -0.701 0.000 0.714 77 N CB -1.317 36.829 38.487 -0.568 0.000 0.959 77 N HN 0.343 nan 8.380 nan 0.000 0.544 78 N N -0.516 117.803 118.700 -0.634 0.000 2.269 78 N HA 0.664 5.404 4.740 0.000 0.000 0.304 78 N C -1.198 174.020 175.510 -0.488 0.000 1.072 78 N CA -0.808 51.872 53.050 -0.617 0.000 0.802 78 N CB 1.657 39.826 38.487 -0.530 0.000 1.348 78 N HN 0.146 nan 8.380 nan 0.000 0.484 79 L N 2.421 123.419 121.223 -0.374 0.000 2.331 79 L HA 0.611 4.951 4.340 0.000 0.000 0.275 79 L C -1.629 175.110 176.870 -0.218 0.000 1.022 79 L CA -0.391 54.397 54.840 -0.087 0.000 0.812 79 L CB 0.559 42.657 42.059 0.065 0.000 1.257 79 L HN 0.506 nan 8.230 nan 0.000 0.435 80 Y N 4.016 124.589 120.300 0.455 0.000 2.545 80 Y HA 0.679 5.230 4.550 0.001 0.000 0.348 80 Y C -0.990 175.091 175.900 0.303 0.000 1.002 80 Y CA -0.972 57.348 58.100 0.367 0.000 1.039 80 Y CB 1.825 40.380 38.460 0.158 0.000 1.271 80 Y HN 0.474 nan 8.280 nan 0.000 0.467 81 L N 2.554 123.769 121.223 -0.013 0.000 2.372 81 L HA 0.522 4.862 4.340 0.000 0.000 0.273 81 L C -0.989 175.647 176.870 -0.391 0.000 0.989 81 L CA -0.643 53.921 54.840 -0.460 0.000 0.841 81 L CB 1.533 42.725 42.059 -1.444 0.000 1.225 81 L HN 0.683 nan 8.230 nan 0.000 0.414 82 Q N 4.905 124.566 119.800 -0.230 0.000 2.296 82 Q HA 0.600 4.940 4.340 0.000 0.000 0.257 82 Q C -1.378 174.430 176.000 -0.319 0.000 0.942 82 Q CA 0.271 55.939 55.803 -0.225 0.000 0.939 82 Q CB 1.056 29.732 28.738 -0.104 0.000 1.198 82 Q HN 0.665 nan 8.270 nan 0.000 0.429 83 M N 2.717 122.078 119.600 -0.399 0.000 2.227 83 M HA 0.503 4.984 4.480 0.000 0.000 0.335 83 M C -0.666 175.553 176.300 -0.135 0.000 1.053 83 M CA -0.672 54.374 55.300 -0.424 0.000 0.973 83 M CB 2.052 34.195 32.600 -0.762 0.000 1.623 83 M HN 0.769 nan 8.290 nan 0.000 0.434 84 S N 0.808 116.526 115.700 0.030 0.000 2.632 84 S HA 0.697 5.167 4.470 0.000 0.000 0.289 84 S C 0.090 174.721 174.600 0.053 0.000 1.115 84 S CA -0.188 58.019 58.200 0.012 0.000 0.889 84 S CB 1.745 64.941 63.200 -0.006 0.000 1.116 84 S HN 1.135 nan 8.310 nan 0.000 0.486 85 S N 0.080 115.791 115.700 0.019 0.000 3.524 85 S HA -0.180 4.290 4.470 0.000 0.000 0.377 85 S C 0.015 174.639 174.600 0.041 0.000 0.949 85 S CA 0.320 58.530 58.200 0.017 0.000 1.264 85 S CB -2.495 60.707 63.200 0.002 0.000 0.918 85 S HN 0.920 nan 8.310 nan 0.000 0.517 86 L N 1.118 122.371 121.223 0.050 0.000 2.514 86 L HA 0.253 4.593 4.340 0.000 0.000 0.280 86 L C 1.286 178.191 176.870 0.059 0.000 1.223 86 L CA 0.394 55.281 54.840 0.079 0.000 0.864 86 L CB 0.269 42.359 42.059 0.051 0.000 1.118 86 L HN 0.529 nan 8.230 nan 0.000 0.494 87 R N 1.459 122.003 120.500 0.073 0.000 2.832 87 R HA 0.344 4.685 4.340 0.000 0.000 0.271 87 R C 0.988 177.331 176.300 0.071 0.000 0.996 87 R CA -0.756 55.375 56.100 0.052 0.000 0.977 87 R CB 1.411 31.730 30.300 0.031 0.000 1.168 87 R HN 0.561 nan 8.270 nan 0.000 0.482 88 S N 1.355 117.090 115.700 0.058 0.000 2.392 88 S HA -0.281 4.189 4.470 0.000 0.000 0.232 88 S C 1.531 176.182 174.600 0.085 0.000 1.041 88 S CA 2.202 60.444 58.200 0.070 0.000 1.026 88 S CB -0.363 62.867 63.200 0.050 0.000 0.845 88 S HN 0.815 nan 8.310 nan 0.000 0.465 89 E N 1.537 121.780 120.200 0.072 0.000 2.396 89 E HA -0.177 4.174 4.350 0.000 0.000 0.200 89 E C 0.697 177.368 176.600 0.118 0.000 1.023 89 E CA 1.344 57.789 56.400 0.076 0.000 0.857 89 E CB -0.247 29.480 29.700 0.046 0.000 0.775 89 E HN 0.381 nan 8.360 nan 0.000 0.525 90 D N 0.713 121.209 120.400 0.161 0.000 2.340 90 D HA -0.006 4.634 4.640 0.000 0.000 0.220 90 D C -0.105 176.388 176.300 0.323 0.000 1.039 90 D CA 0.430 54.601 54.000 0.286 0.000 0.866 90 D CB 0.116 41.118 40.800 0.336 0.000 0.913 90 D HN 0.081 nan 8.370 nan 0.000 0.523 91 T N 1.537 116.220 114.554 0.215 0.000 2.817 91 T HA 0.431 4.781 4.350 0.000 0.000 0.295 91 T C 0.192 175.006 174.700 0.190 0.000 0.958 91 T CA 0.081 62.303 62.100 0.203 0.000 1.157 91 T CB 0.720 69.685 68.868 0.161 0.000 0.898 91 T HN 0.156 nan 8.240 nan 0.000 0.536 92 A N 3.405 126.359 122.820 0.223 0.000 2.522 92 A HA 0.576 4.896 4.320 0.000 0.000 0.291 92 A C -1.772 175.859 177.584 0.078 0.000 1.039 92 A CA -0.937 51.142 52.037 0.069 0.000 0.643 92 A CB 0.623 19.534 19.000 -0.148 0.000 1.310 92 A HN 0.686 nan 8.150 nan 0.000 0.436 93 L N 0.879 122.063 121.223 -0.065 0.000 2.265 93 L HA 0.685 5.025 4.340 0.000 0.000 0.288 93 L C -1.497 175.188 176.870 -0.308 0.000 1.058 93 L CA 0.038 54.789 54.840 -0.149 0.000 0.809 93 L CB 0.140 42.049 42.059 -0.251 0.000 1.179 93 L HN 0.519 nan 8.230 nan 0.000 0.429 94 Y N 5.548 125.734 120.300 -0.191 0.000 2.353 94 Y HA 0.473 5.024 4.550 0.002 0.000 0.340 94 Y C -0.537 175.384 175.900 0.035 0.000 0.972 94 Y CA -0.056 58.057 58.100 0.022 0.000 1.157 94 Y CB 0.814 39.307 38.460 0.055 0.000 1.157 94 Y HN 0.434 nan 8.280 nan 0.000 0.495 95 F N 2.533 122.730 119.950 0.410 0.000 2.425 95 F HA 0.538 5.066 4.527 0.002 0.000 0.331 95 F C 0.373 176.241 175.800 0.115 0.000 1.085 95 F CA -1.177 57.005 58.000 0.302 0.000 1.028 95 F CB 0.894 40.116 39.000 0.370 0.000 1.177 95 F HN 0.469 nan 8.300 nan 0.000 0.487 96 c N 1.155 119.743 118.600 -0.020 0.000 2.365 96 c HA 0.999 5.569 4.570 0.000 0.000 0.349 96 c C -0.288 173.596 174.090 -0.344 0.000 1.191 96 c CA -0.787 55.208 56.329 -0.556 0.000 2.114 96 c CB 0.394 42.279 42.510 -1.041 0.000 2.367 96 c HN 1.108 nan 8.230 nan 0.000 0.530 97 A N 2.416 124.958 122.820 -0.464 0.000 2.540 97 A HA 0.755 5.075 4.320 0.000 0.000 0.297 97 A C -0.732 176.727 177.584 -0.209 0.000 1.056 97 A CA -0.554 51.166 52.037 -0.529 0.000 0.700 97 A CB 1.024 19.228 19.000 -1.328 0.000 1.280 97 A HN 1.074 nan 8.150 nan 0.000 0.398 98 R N 2.120 122.552 120.500 -0.113 0.000 2.410 98 R HA 0.533 4.873 4.340 0.000 0.000 0.288 98 R C -0.839 175.562 176.300 0.169 0.000 1.051 98 R CA -0.312 55.756 56.100 -0.053 0.000 1.021 98 R CB 0.464 30.577 30.300 -0.311 0.000 1.032 98 R HN 0.968 nan 8.270 nan 0.000 0.481 99 H N 1.400 120.560 119.070 0.150 0.000 3.018 99 H HA 0.173 4.730 4.556 0.001 0.000 0.334 99 H C -1.351 173.979 175.328 0.003 0.000 0.983 99 H CA -1.009 55.018 56.048 -0.034 0.000 1.363 99 H CB 1.309 30.840 29.762 -0.385 0.000 1.668 99 H HN 0.505 nan 8.280 nan 0.000 0.513 100 D N 1.903 122.328 120.400 0.041 0.000 2.443 100 D HA -0.019 4.621 4.640 0.000 0.000 0.239 100 D C 0.176 176.316 176.300 -0.267 0.000 1.136 100 D CA 0.284 54.072 54.000 -0.354 0.000 0.879 100 D CB 1.078 41.646 40.800 -0.387 0.000 1.195 100 D HN 0.570 nan 8.370 nan 0.000 0.443 101 D N 1.574 121.808 120.400 -0.276 0.000 2.389 101 D HA -0.007 4.633 4.640 0.000 0.000 0.206 101 D C 0.308 176.527 176.300 -0.135 0.000 1.055 101 D CA -0.026 53.872 54.000 -0.171 0.000 0.856 101 D CB 0.031 40.757 40.800 -0.124 0.000 0.957 101 D HN 0.494 nan 8.370 nan 0.000 0.509 108 Y N 0.373 120.628 120.300 -0.076 0.000 3.081 108 Y HA -0.226 4.323 4.550 -0.001 0.000 0.167 108 Y C -0.106 175.753 175.900 -0.069 0.000 1.809 108 Y CA -0.639 57.447 58.100 -0.023 0.000 1.121 108 Y CB -2.257 36.209 38.460 0.010 0.000 1.518 108 Y HN 0.259 nan 8.280 nan 0.000 0.409 109 F N 2.616 122.519 119.950 -0.080 0.000 2.571 109 F HA 0.180 4.709 4.527 0.002 0.000 0.384 109 F C 0.862 176.572 175.800 -0.150 0.000 1.058 109 F CA 0.307 58.074 58.000 -0.389 0.000 1.200 109 F CB -0.010 38.526 39.000 -0.772 0.000 1.077 109 F HN 0.233 nan 8.300 nan 0.000 0.558 110 F N 1.862 121.906 119.950 0.157 0.000 3.039 110 F HA -0.263 4.264 4.527 -0.001 0.000 0.287 110 F C 1.405 177.285 175.800 0.134 0.000 0.956 110 F CA 0.243 58.203 58.000 -0.067 0.000 0.971 110 F CB -2.271 36.561 39.000 -0.280 0.000 0.943 110 F HN 0.551 nan 8.300 nan 0.000 0.766 111 D N -0.865 119.682 120.400 0.246 0.000 2.269 111 D HA 0.050 4.690 4.640 0.000 0.000 0.208 111 D C 0.655 177.052 176.300 0.162 0.000 0.963 111 D CA 0.990 55.100 54.000 0.182 0.000 0.864 111 D CB 0.262 41.097 40.800 0.059 0.000 0.936 111 D HN 0.210 nan 8.370 nan 0.000 0.505 112 V N 0.224 120.200 119.914 0.102 0.000 2.638 112 V HA 0.396 4.516 4.120 0.000 0.000 0.306 112 V C -1.346 174.800 176.094 0.088 0.000 1.052 112 V CA -1.002 61.346 62.300 0.081 0.000 0.885 112 V CB 1.769 33.513 31.823 -0.132 0.000 0.999 112 V HN 0.027 nan 8.190 nan 0.000 0.424 113 W N 1.804 123.081 121.300 -0.040 0.000 2.844 113 W HA 0.768 5.428 4.660 -0.000 0.000 0.340 113 W C 0.654 177.190 176.519 0.029 0.000 1.093 113 W CA -0.570 56.755 57.345 -0.033 0.000 1.212 113 W CB 1.716 31.096 29.460 -0.133 0.000 1.422 113 W HN 0.797 nan 8.180 nan 0.000 0.515 114 G N 0.389 109.382 108.800 0.322 0.000 2.653 114 G HA2 0.427 4.387 3.960 0.000 0.000 0.265 114 G HA3 0.427 4.387 3.960 0.000 0.000 0.265 114 G C 0.643 175.799 174.900 0.426 0.000 1.237 114 G CA -0.034 45.237 45.100 0.285 0.000 0.946 114 G HN 0.710 nan 8.290 nan 0.000 0.522 115 A N -1.334 121.655 122.820 0.282 0.000 2.123 115 A HA 0.534 4.855 4.320 0.000 0.000 0.214 115 A C 1.462 179.165 177.584 0.199 0.000 1.152 115 A CA 1.476 53.666 52.037 0.256 0.000 0.728 115 A CB -0.834 18.247 19.000 0.134 0.000 0.814 115 A HN 2.554 nan 8.150 nan 0.000 0.464 116 G N -2.413 106.452 108.800 0.107 0.000 2.675 116 G HA2 0.224 4.184 3.960 0.000 0.000 0.686 116 G HA3 0.224 4.184 3.960 0.000 0.000 0.686 116 G C -0.376 174.485 174.900 -0.065 0.000 1.215 116 G CA -0.172 44.796 45.100 -0.221 0.000 0.777 116 G HN 1.001 nan 8.290 nan 0.000 0.638 117 T N 0.301 114.841 114.554 -0.023 0.000 2.886 117 T HA 0.726 5.076 4.350 0.000 0.000 0.292 117 T C 0.221 174.937 174.700 0.025 0.000 1.012 117 T CA 0.366 62.478 62.100 0.020 0.000 0.982 117 T CB 1.413 70.320 68.868 0.064 0.000 1.018 117 T HN 0.941 nan 8.240 nan 0.000 0.451 118 T N 3.771 118.327 114.554 0.002 0.000 2.806 118 T HA 0.552 4.902 4.350 0.000 0.000 0.290 118 T C -0.424 174.290 174.700 0.023 0.000 0.966 118 T CA -0.401 61.715 62.100 0.027 0.000 1.060 118 T CB 0.944 69.806 68.868 -0.011 0.000 0.927 118 T HN 0.451 nan 8.240 nan 0.000 0.485 119 V N 3.510 123.477 119.914 0.089 0.000 2.448 119 V HA 0.616 4.736 4.120 0.000 0.000 0.295 119 V C 0.345 176.486 176.094 0.079 0.000 1.025 119 V CA -0.745 61.562 62.300 0.011 0.000 0.859 119 V CB 1.812 33.538 31.823 -0.161 0.000 0.988 119 V HN 0.990 nan 8.190 nan 0.000 0.431 120 T N 3.793 118.378 114.554 0.052 0.000 2.833 120 T HA 0.682 5.033 4.350 0.000 0.000 0.297 120 T C -0.251 174.522 174.700 0.122 0.000 1.015 120 T CA -0.243 61.921 62.100 0.106 0.000 0.963 120 T CB 0.990 69.918 68.868 0.101 0.000 0.955 120 T HN 0.952 nan 8.240 nan 0.000 0.449 121 A N 4.088 126.985 122.820 0.128 0.000 2.343 121 A HA 0.683 5.003 4.320 0.000 0.000 0.305 121 A C 0.336 177.994 177.584 0.123 0.000 1.308 121 A CA -0.507 51.594 52.037 0.106 0.000 0.949 121 A CB -0.038 19.017 19.000 0.091 0.000 1.148 121 A HN 1.004 nan 8.150 nan 0.000 0.545 122 S N 1.107 116.881 115.700 0.122 0.000 2.542 122 S HA 0.391 4.861 4.470 0.000 0.000 0.276 122 S C 0.584 175.201 174.600 0.027 0.000 1.148 122 S CA 0.139 58.389 58.200 0.084 0.000 0.886 122 S CB 1.044 64.336 63.200 0.153 0.000 1.109 122 S HN 1.421 nan 8.310 nan 0.000 0.458 123 S N 2.511 118.189 115.700 -0.037 0.000 2.631 123 S HA 0.437 4.907 4.470 0.000 0.000 0.217 123 S C 0.829 175.353 174.600 -0.127 0.000 0.958 123 S CA 0.171 58.341 58.200 -0.050 0.000 0.920 123 S CB -0.231 62.943 63.200 -0.044 0.000 0.776 123 S HN 1.140 nan 8.310 nan 0.000 0.517 124 A N 1.444 124.100 122.820 -0.274 0.000 2.462 124 A HA 0.507 4.827 4.320 0.000 0.000 0.243 124 A C 0.214 177.607 177.584 -0.318 0.000 1.076 124 A CA -0.201 51.503 52.037 -0.555 0.000 0.773 124 A CB 0.150 18.325 19.000 -1.375 0.000 1.010 124 A HN 0.443 nan 8.150 nan 0.000 0.493 125 K N 0.663 120.957 120.400 -0.178 0.000 2.110 125 K HA 0.422 4.742 4.320 0.000 0.000 0.263 125 K C -0.118 176.621 176.600 0.231 0.000 0.975 125 K CA -0.122 56.196 56.287 0.052 0.000 0.895 125 K CB 1.185 33.702 32.500 0.029 0.000 1.060 125 K HN 0.658 nan 8.250 nan 0.000 0.448 126 T N 2.701 117.431 114.554 0.293 0.000 2.792 126 T HA 0.072 4.422 4.350 0.000 0.000 0.286 126 T C -0.464 174.399 174.700 0.270 0.000 0.970 126 T CA 0.400 62.700 62.100 0.332 0.000 1.187 126 T CB -0.076 68.914 68.868 0.202 0.000 0.915 126 T HN 0.452 nan 8.240 nan 0.000 0.529 127 T N 6.969 121.728 114.554 0.341 0.000 2.881 127 T HA 0.462 4.812 4.350 0.000 0.000 0.290 127 T C -2.579 172.268 174.700 0.245 0.000 1.000 127 T CA -1.328 60.913 62.100 0.235 0.000 0.978 127 T CB 2.053 71.027 68.868 0.177 0.000 0.997 127 T HN 0.275 nan 8.240 nan 0.000 0.443 128 P HA 0.310 nan 4.420 nan 0.000 0.274 128 P C -2.734 174.576 177.300 0.017 0.000 1.231 128 P CA -1.733 61.440 63.100 0.121 0.000 0.790 128 P CB -0.173 31.594 31.700 0.110 0.000 0.951 129 P HA 0.132 nan 4.420 nan 0.000 0.278 129 P C -0.426 176.807 177.300 -0.112 0.000 1.238 129 P CA -0.086 62.976 63.100 -0.064 0.000 0.794 129 P CB 0.632 32.197 31.700 -0.225 0.000 0.955 130 S N 0.662 116.266 115.700 -0.160 0.000 2.554 130 S HA 0.396 4.866 4.470 0.000 0.000 0.278 130 S C -0.060 174.194 174.600 -0.577 0.000 1.242 130 S CA -0.523 57.449 58.200 -0.380 0.000 1.051 130 S CB 0.636 63.538 63.200 -0.497 0.000 0.986 130 S HN 0.232 nan 8.310 nan 0.000 0.502 131 V N 4.144 123.707 119.914 -0.586 0.000 2.483 131 V HA 0.430 4.550 4.120 0.000 0.000 0.297 131 V C -1.551 174.350 176.094 -0.322 0.000 1.027 131 V CA -0.695 61.366 62.300 -0.399 0.000 0.855 131 V CB 0.803 32.498 31.823 -0.214 0.000 0.995 131 V HN 0.784 nan 8.190 nan 0.000 0.424 132 Y N 5.882 126.194 120.300 0.019 0.000 2.393 132 Y HA 0.613 5.163 4.550 0.000 0.000 0.341 132 Y C -2.247 173.681 175.900 0.046 0.000 0.988 132 Y CA -3.235 54.884 58.100 0.033 0.000 1.078 132 Y CB 2.026 40.508 38.460 0.037 0.000 1.203 132 Y HN 0.403 nan 8.280 nan 0.000 0.453 133 P HA 0.206 nan 4.420 nan 0.000 0.278 133 P C -1.081 176.311 177.300 0.152 0.000 1.238 133 P CA -0.326 62.876 63.100 0.170 0.000 0.794 133 P CB 1.554 33.349 31.700 0.159 0.000 0.955 134 L N 2.549 123.856 121.223 0.140 0.000 2.324 134 L HA 0.604 4.944 4.340 0.000 0.000 0.274 134 L C 0.333 177.219 176.870 0.027 0.000 1.012 134 L CA -0.777 54.115 54.840 0.086 0.000 0.859 134 L CB 0.267 42.379 42.059 0.089 0.000 1.224 134 L HN 0.458 nan 8.230 nan 0.000 0.429 135 A N 4.746 127.588 122.820 0.035 0.000 2.374 135 A HA 0.893 5.213 4.320 0.000 0.000 0.317 135 A C -1.811 175.792 177.584 0.032 0.000 1.094 135 A CA -1.094 50.951 52.037 0.014 0.000 0.765 135 A CB 1.060 20.155 19.000 0.159 0.000 1.268 135 A HN 0.554 nan 8.150 nan 0.000 0.438 136 P HA 0.077 nan 4.420 nan 0.000 0.202 136 P C 0.891 178.238 177.300 0.079 0.000 1.121 136 P CA 1.909 65.040 63.100 0.051 0.000 0.939 136 P CB -0.295 31.450 31.700 0.076 0.000 0.761 137 G N -1.361 107.509 108.800 0.116 0.000 2.880 137 G HA2 -0.136 3.824 3.960 0.000 0.000 0.686 137 G HA3 -0.136 3.824 3.960 0.000 0.000 0.686 137 G C 0.627 175.563 174.900 0.061 0.000 1.505 137 G CA 0.174 45.326 45.100 0.086 0.000 1.057 137 G HN 0.432 nan 8.290 nan 0.000 0.599 138 S N 1.503 117.233 115.700 0.050 0.000 2.729 138 S HA -0.143 4.328 4.470 0.000 0.000 0.537 138 S C 3.003 177.625 174.600 0.036 0.000 0.916 138 S CA 3.924 62.146 58.200 0.038 0.000 3.387 138 S CB -1.072 62.144 63.200 0.027 0.000 2.354 138 S HN 3.015 nan 8.310 nan 0.000 0.564 139 A N -0.040 122.796 122.820 0.027 0.000 1.520 139 A HA -0.028 4.292 4.320 0.000 0.000 0.366 139 A C 1.098 178.695 177.584 0.022 0.000 1.703 139 A CA 3.201 55.251 52.037 0.022 0.000 1.083 139 A CB -1.913 17.099 19.000 0.021 0.000 1.474 139 A HN 2.748 nan 8.150 nan 0.000 0.718 140 A N -2.688 120.149 122.820 0.027 0.000 2.590 140 A HA 0.638 4.958 4.320 0.000 0.000 0.309 140 A C -0.262 177.341 177.584 0.032 0.000 1.039 140 A CA 0.965 53.017 52.037 0.026 0.000 0.824 140 A CB 0.529 19.540 19.000 0.018 0.000 1.247 140 A HN 1.312 nan 8.150 nan 0.000 0.394 141 Q N 0.238 120.059 119.800 0.035 0.000 1.892 141 Q HA 0.075 4.415 4.340 0.000 0.000 0.158 141 Q C -0.477 175.540 176.000 0.028 0.000 0.611 141 Q CA 0.782 56.604 55.803 0.032 0.000 0.916 141 Q CB 0.276 29.028 28.738 0.024 0.000 1.327 141 Q HN 1.139 nan 8.270 nan 0.000 0.327 142 T N -1.982 112.592 114.554 0.032 0.000 2.907 142 T HA 0.640 4.990 4.350 0.000 0.000 0.290 142 T C -0.221 174.499 174.700 0.033 0.000 1.066 142 T CA -0.777 61.347 62.100 0.041 0.000 1.012 142 T CB 2.256 71.160 68.868 0.061 0.000 1.184 142 T HN 0.132 nan 8.240 nan 0.000 0.522 143 N N -0.673 118.047 118.700 0.033 0.000 2.643 143 N HA 0.378 5.118 4.740 0.000 0.000 0.305 143 N C 1.586 177.113 175.510 0.028 0.000 1.283 143 N CA -0.078 52.987 53.050 0.025 0.000 0.946 143 N CB 1.267 39.765 38.487 0.018 0.000 1.149 143 N HN 0.653 nan 8.380 nan 0.000 0.600 144 S N -0.874 114.838 115.700 0.020 0.000 2.414 144 S HA 0.135 4.606 4.470 0.000 0.000 0.227 144 S C 0.678 175.290 174.600 0.020 0.000 1.022 144 S CA 0.568 58.780 58.200 0.020 0.000 0.958 144 S CB -0.164 63.044 63.200 0.013 0.000 0.797 144 S HN 0.468 nan 8.310 nan 0.000 0.493 145 M N 1.854 121.461 119.600 0.012 0.000 2.404 145 M HA 0.596 5.076 4.480 0.000 0.000 0.338 145 M C -0.948 175.351 176.300 -0.003 0.000 1.150 145 M CA -0.587 54.713 55.300 -0.001 0.000 1.016 145 M CB 1.789 34.380 32.600 -0.014 0.000 1.672 145 M HN 0.087 nan 8.290 nan 0.000 0.448 146 V N 2.330 122.232 119.914 -0.021 0.000 2.604 146 V HA 0.568 4.688 4.120 0.000 0.000 0.305 146 V C -0.620 175.385 176.094 -0.148 0.000 1.043 146 V CA -0.141 62.126 62.300 -0.055 0.000 0.888 146 V CB 2.261 34.082 31.823 -0.004 0.000 0.995 146 V HN 0.957 nan 8.190 nan 0.000 0.429 147 T N 8.317 122.779 114.554 -0.155 0.000 2.767 147 T HA 0.644 4.994 4.350 0.000 0.000 0.284 147 T C -0.389 174.149 174.700 -0.269 0.000 0.973 147 T CA -0.122 61.864 62.100 -0.190 0.000 0.996 147 T CB 0.751 69.560 68.868 -0.098 0.000 0.927 147 T HN 0.539 nan 8.240 nan 0.000 0.456 148 L N 1.779 122.788 121.223 -0.356 0.000 2.301 148 L HA 0.943 5.283 4.340 0.000 0.000 0.264 148 L C 0.606 177.358 176.870 -0.197 0.000 1.016 148 L CA -1.003 53.618 54.840 -0.366 0.000 0.821 148 L CB 2.249 43.963 42.059 -0.575 0.000 1.346 148 L HN 0.790 nan 8.230 nan 0.000 0.429 149 G N -0.729 108.089 108.800 0.031 0.000 2.788 149 G HA2 0.621 4.582 3.960 0.000 0.000 0.293 149 G HA3 0.621 4.582 3.960 0.000 0.000 0.293 149 G C -2.121 173.052 174.900 0.454 0.000 1.392 149 G CA -0.342 44.928 45.100 0.284 0.000 0.810 149 G HN 0.582 nan 8.290 nan 0.000 0.508 150 c N -0.563 118.275 118.600 0.398 0.000 2.686 150 c HA 0.666 5.236 4.570 0.000 0.000 0.318 150 c C -0.819 173.366 174.090 0.158 0.000 1.160 150 c CA -0.564 55.875 56.329 0.184 0.000 1.396 150 c CB 0.860 43.344 42.510 -0.043 0.000 1.924 150 c HN 0.757 nan 8.230 nan 0.000 0.471 151 L N 4.585 125.896 121.223 0.147 0.000 2.280 151 L HA 0.743 5.083 4.340 0.000 0.000 0.287 151 L C -0.732 176.191 176.870 0.089 0.000 1.023 151 L CA 0.112 55.048 54.840 0.160 0.000 0.819 151 L CB 1.243 43.440 42.059 0.231 0.000 1.212 151 L HN 0.502 nan 8.230 nan 0.000 0.420 152 V N 5.573 125.535 119.914 0.080 0.000 2.293 152 V HA 0.465 4.585 4.120 0.000 0.000 0.275 152 V C -0.075 176.116 176.094 0.161 0.000 1.021 152 V CA -0.625 61.686 62.300 0.019 0.000 0.815 152 V CB 0.848 32.644 31.823 -0.044 0.000 1.025 152 V HN 0.771 nan 8.190 nan 0.000 0.448 153 K N 3.173 123.629 120.400 0.093 0.000 2.324 153 K HA 0.675 4.996 4.320 0.000 0.000 0.253 153 K C 0.635 177.323 176.600 0.147 0.000 0.932 153 K CA 0.187 56.568 56.287 0.156 0.000 0.799 153 K CB 1.734 34.345 32.500 0.184 0.000 1.154 153 K HN 0.857 nan 8.250 nan 0.000 0.425 154 G N 2.914 111.777 108.800 0.106 0.000 2.204 154 G HA2 -0.260 3.700 3.960 0.000 0.000 0.244 154 G HA3 -0.260 3.700 3.960 0.000 0.000 0.244 154 G C -0.765 174.188 174.900 0.089 0.000 1.062 154 G CA 0.733 45.865 45.100 0.054 0.000 0.798 154 G HN 0.660 nan 8.290 nan 0.000 0.496 155 Y N -1.957 118.361 120.300 0.030 0.000 2.567 155 Y HA 0.893 5.443 4.550 0.000 0.000 0.333 155 Y C -0.409 175.636 175.900 0.242 0.000 1.106 155 Y CA -2.790 55.293 58.100 -0.029 0.000 1.157 155 Y CB 1.504 39.741 38.460 -0.372 0.000 1.277 155 Y HN 0.441 nan 8.280 nan 0.000 0.490 156 F N 2.555 122.622 119.950 0.194 0.000 2.688 156 F HA 0.593 5.120 4.527 0.000 0.000 0.308 156 F C -2.903 173.154 175.800 0.429 0.000 1.117 156 F CA -2.244 55.930 58.000 0.289 0.000 0.976 156 F CB 2.205 41.288 39.000 0.138 0.000 1.291 156 F HN 0.444 nan 8.300 nan 0.000 0.439 157 P HA 0.154 nan 4.420 nan 0.000 0.289 157 P C -0.821 176.386 177.300 -0.155 0.000 1.299 157 P CA -0.147 62.390 63.100 -0.939 0.000 0.766 157 P CB 0.781 32.020 31.700 -0.769 0.000 1.226 158 E N 0.158 120.152 120.200 -0.343 0.000 2.392 158 E HA 0.197 4.548 4.350 0.000 0.000 0.256 158 E C -1.713 174.837 176.600 -0.082 0.000 1.145 158 E CA -0.854 55.424 56.400 -0.204 0.000 0.929 158 E CB -0.281 29.144 29.700 -0.457 0.000 0.998 158 E HN 0.442 nan 8.360 nan 0.000 0.442 159 P HA 0.349 nan 4.420 nan 0.000 0.292 159 P C -0.940 176.373 177.300 0.023 0.000 1.304 159 P CA -0.629 62.468 63.100 -0.006 0.000 0.848 159 P CB 1.229 32.902 31.700 -0.046 0.000 1.260 160 V N -0.252 119.599 119.914 -0.104 0.000 2.604 160 V HA 0.379 4.499 4.120 0.000 0.000 0.305 160 V C -0.047 175.962 176.094 -0.143 0.000 1.043 160 V CA -0.252 61.905 62.300 -0.237 0.000 0.888 160 V CB 2.027 33.437 31.823 -0.688 0.000 0.995 160 V HN 0.605 nan 8.190 nan 0.000 0.429 161 T N 4.509 118.986 114.554 -0.127 0.000 2.829 161 T HA 0.629 4.979 4.350 0.000 0.000 0.282 161 T C -0.632 173.989 174.700 -0.133 0.000 0.990 161 T CA -0.263 61.776 62.100 -0.102 0.000 1.028 161 T CB 1.415 70.234 68.868 -0.081 0.000 0.951 161 T HN 0.394 nan 8.240 nan 0.000 0.460 162 V N 3.856 123.698 119.914 -0.119 0.000 2.531 162 V HA 0.670 4.790 4.120 0.000 0.000 0.301 162 V C 0.329 176.324 176.094 -0.164 0.000 1.034 162 V CA -0.898 61.293 62.300 -0.181 0.000 0.865 162 V CB 1.813 33.536 31.823 -0.167 0.000 0.995 162 V HN 1.114 nan 8.190 nan 0.000 0.424 163 T N 0.037 114.445 114.554 -0.244 0.000 2.926 163 T HA 0.767 5.117 4.350 0.000 0.000 0.289 163 T C -1.358 173.127 174.700 -0.359 0.000 1.054 163 T CA -0.751 61.255 62.100 -0.157 0.000 1.015 163 T CB 1.976 70.807 68.868 -0.063 0.000 1.167 163 T HN 0.455 nan 8.240 nan 0.000 0.526 164 W N 0.521 121.810 121.300 -0.019 0.000 2.656 164 W HA 0.535 5.195 4.660 -0.000 0.000 0.327 164 W C -0.147 176.369 176.519 -0.004 0.000 1.041 164 W CA -0.489 56.849 57.345 -0.012 0.000 1.229 164 W CB 0.986 30.434 29.460 -0.019 0.000 1.397 164 W HN 0.796 nan 8.180 nan 0.000 0.479 165 N N 1.737 120.563 118.700 0.210 0.000 2.716 165 N HA -0.248 4.492 4.740 0.000 0.000 0.250 165 N C 0.323 175.879 175.510 0.077 0.000 1.033 165 N CA 1.646 54.775 53.050 0.132 0.000 0.727 165 N CB -1.675 36.897 38.487 0.142 0.000 0.950 165 N HN 0.533 nan 8.380 nan 0.000 0.541 166 S N -3.178 112.546 115.700 0.040 0.000 3.358 166 S HA -0.177 4.293 4.470 0.000 0.000 0.309 166 S C 1.371 175.983 174.600 0.021 0.000 1.247 166 S CA 1.896 60.104 58.200 0.013 0.000 0.961 166 S CB -1.434 61.773 63.200 0.011 0.000 1.074 166 S HN 1.671 nan 8.310 nan 0.000 0.625 167 G N -0.712 108.116 108.800 0.046 0.000 2.201 167 G HA2 -0.290 3.671 3.960 0.000 0.000 0.212 167 G HA3 -0.290 3.671 3.960 0.000 0.000 0.212 167 G C 0.785 175.714 174.900 0.049 0.000 0.994 167 G CA 0.645 45.772 45.100 0.045 0.000 0.644 167 G HN 1.432 nan 8.290 nan 0.000 0.508 168 S N -0.570 115.162 115.700 0.053 0.000 2.453 168 S HA 0.311 4.781 4.470 0.000 0.000 0.231 168 S C 1.066 175.696 174.600 0.051 0.000 1.005 168 S CA 0.486 58.713 58.200 0.045 0.000 0.949 168 S CB 0.301 63.525 63.200 0.041 0.000 0.774 168 S HN 0.541 nan 8.310 nan 0.000 0.510 169 L N 2.928 124.201 121.223 0.084 0.000 2.272 169 L HA 0.344 4.684 4.340 0.000 0.000 0.284 169 L C 0.680 177.592 176.870 0.070 0.000 1.045 169 L CA -0.266 54.615 54.840 0.070 0.000 0.842 169 L CB 1.166 43.283 42.059 0.097 0.000 1.224 169 L HN 0.433 nan 8.230 nan 0.000 0.430 170 S N -0.291 115.420 115.700 0.019 0.000 2.670 170 S HA 0.167 4.638 4.470 0.000 0.000 0.241 170 S C 0.758 175.332 174.600 -0.043 0.000 1.077 170 S CA -0.322 57.884 58.200 0.009 0.000 0.899 170 S CB 0.418 63.623 63.200 0.009 0.000 0.835 170 S HN 0.437 nan 8.310 nan 0.000 0.481 171 S N 1.216 116.880 115.700 -0.059 0.000 2.592 171 S HA 0.548 5.018 4.470 0.000 0.000 0.271 171 S C 1.100 175.612 174.600 -0.146 0.000 1.326 171 S CA 0.277 58.422 58.200 -0.092 0.000 1.024 171 S CB 0.634 63.795 63.200 -0.066 0.000 0.921 171 S HN 1.283 nan 8.310 nan 0.000 0.527 172 G N 0.867 109.553 108.800 -0.190 0.000 2.198 172 G HA2 -0.206 3.754 3.960 0.000 0.000 0.260 172 G HA3 -0.206 3.754 3.960 0.000 0.000 0.260 172 G C -0.126 174.567 174.900 -0.344 0.000 1.025 172 G CA 0.103 45.055 45.100 -0.246 0.000 0.769 172 G HN 0.650 nan 8.290 nan 0.000 0.507 173 V N 1.761 121.453 119.914 -0.370 0.000 2.435 173 V HA 0.581 4.702 4.120 0.000 0.000 0.290 173 V C -0.108 175.709 176.094 -0.462 0.000 1.030 173 V CA -0.977 61.132 62.300 -0.319 0.000 0.881 173 V CB 1.711 33.474 31.823 -0.101 0.000 0.983 173 V HN 0.371 nan 8.190 nan 0.000 0.445 174 H N 2.251 121.265 119.070 -0.094 0.000 2.646 174 H HA 0.441 4.997 4.556 0.000 0.000 0.328 174 H C -0.576 174.582 175.328 -0.284 0.000 0.998 174 H CA -0.404 55.475 56.048 -0.281 0.000 1.225 174 H CB 1.966 31.476 29.762 -0.421 0.000 1.457 174 H HN 0.535 nan 8.280 nan 0.000 0.505 175 T N 4.905 119.356 114.554 -0.171 0.000 2.770 175 T HA 0.315 4.665 4.350 0.000 0.000 0.283 175 T C 0.188 174.784 174.700 -0.173 0.000 0.988 175 T CA -0.547 61.538 62.100 -0.025 0.000 0.957 175 T CB 0.251 69.152 68.868 0.055 0.000 0.930 175 T HN 0.181 nan 8.240 nan 0.000 0.443 176 F N 3.578 123.597 119.950 0.115 0.000 2.384 176 F HA 0.395 4.922 4.527 -0.000 0.000 0.338 176 F C -1.686 174.164 175.800 0.083 0.000 1.103 176 F CA -2.455 55.598 58.000 0.089 0.000 1.157 176 F CB 0.116 39.165 39.000 0.081 0.000 1.167 176 F HN 0.327 nan 8.300 nan 0.000 0.529 177 P HA 0.072 nan 4.420 nan 0.000 0.265 177 P C -0.783 176.631 177.300 0.190 0.000 1.187 177 P CA -0.153 63.043 63.100 0.161 0.000 0.766 177 P CB 0.391 32.170 31.700 0.132 0.000 0.820 178 A N 2.798 125.717 122.820 0.165 0.000 2.407 178 A HA 0.477 4.797 4.320 0.000 0.000 0.248 178 A C 0.185 177.912 177.584 0.239 0.000 1.082 178 A CA -0.217 51.948 52.037 0.214 0.000 0.785 178 A CB -0.009 19.096 19.000 0.174 0.000 1.020 178 A HN 0.469 nan 8.150 nan 0.000 0.489 179 V N 0.708 120.765 119.914 0.239 0.000 2.864 179 V HA 0.670 4.791 4.120 0.000 0.000 0.314 179 V C -0.036 176.141 176.094 0.138 0.000 1.073 179 V CA -1.090 61.325 62.300 0.192 0.000 0.956 179 V CB 1.225 33.110 31.823 0.103 0.000 1.023 179 V HN 0.791 nan 8.190 nan 0.000 0.435 180 L N 2.874 124.104 121.223 0.012 0.000 2.456 180 L HA 0.272 4.612 4.340 0.000 0.000 0.272 180 L C 0.982 177.772 176.870 -0.132 0.000 1.189 180 L CA 0.470 55.173 54.840 -0.228 0.000 0.846 180 L CB 0.745 42.669 42.059 -0.226 0.000 1.111 180 L HN 0.845 nan 8.230 nan 0.000 0.475 181 Q N 0.787 120.485 119.800 -0.170 0.000 3.079 181 Q HA 0.183 4.523 4.340 0.000 0.000 0.210 181 Q C -0.140 175.790 176.000 -0.117 0.000 1.169 181 Q CA -0.262 55.480 55.803 -0.101 0.000 0.315 181 Q CB 0.694 29.391 28.738 -0.068 0.000 5.815 181 Q HN 0.539 nan 8.270 nan 0.000 0.311 182 S N 1.875 117.512 115.700 -0.105 0.000 3.483 182 S HA 0.093 4.564 4.470 0.000 0.000 0.274 182 S C -0.519 173.990 174.600 -0.152 0.000 1.289 182 S CA 0.219 58.355 58.200 -0.107 0.000 0.938 182 S CB -0.737 62.419 63.200 -0.074 0.000 1.453 182 S HN 0.506 nan 8.310 nan 0.000 0.494 183 D N 1.400 121.680 120.400 -0.199 0.000 3.077 183 D HA -0.169 4.471 4.640 0.000 0.000 0.217 183 D C -0.559 175.532 176.300 -0.348 0.000 1.162 183 D CA 1.378 55.206 54.000 -0.286 0.000 0.943 183 D CB -1.191 39.448 40.800 -0.268 0.000 1.122 183 D HN 0.577 nan 8.370 nan 0.000 0.413 184 L N -0.888 120.159 121.223 -0.293 0.000 2.359 184 L HA 0.502 4.842 4.340 0.000 0.000 0.256 184 L C -0.307 176.324 176.870 -0.399 0.000 1.026 184 L CA -1.133 53.562 54.840 -0.241 0.000 0.828 184 L CB 1.506 43.495 42.059 -0.118 0.000 1.406 184 L HN -0.220 nan 8.230 nan 0.000 0.413 185 Y N -0.352 119.752 120.300 -0.327 0.000 2.376 185 Y HA 0.545 5.095 4.550 -0.000 0.000 0.325 185 Y C 0.223 175.851 175.900 -0.453 0.000 1.199 185 Y CA -0.318 57.466 58.100 -0.527 0.000 1.206 185 Y CB 2.027 39.903 38.460 -0.972 0.000 1.229 185 Y HN 0.345 nan 8.280 nan 0.000 0.480 186 T N 4.695 119.275 114.554 0.043 0.000 2.916 186 T HA 0.626 4.976 4.350 0.000 0.000 0.298 186 T C -1.317 173.532 174.700 0.247 0.000 1.031 186 T CA -0.753 61.447 62.100 0.167 0.000 0.993 186 T CB 1.101 70.034 68.868 0.109 0.000 1.045 186 T HN 0.625 nan 8.240 nan 0.000 0.454 187 L N 1.409 122.814 121.223 0.303 0.000 2.403 187 L HA 0.965 5.305 4.340 0.000 0.000 0.253 187 L C -1.197 175.800 176.870 0.212 0.000 1.045 187 L CA -0.740 54.254 54.840 0.257 0.000 0.845 187 L CB 2.294 44.523 42.059 0.284 0.000 1.447 187 L HN 0.784 nan 8.230 nan 0.000 0.411 188 S N 0.657 116.502 115.700 0.241 0.000 2.595 188 S HA 0.751 5.221 4.470 0.000 0.000 0.281 188 S C -0.903 173.940 174.600 0.404 0.000 1.117 188 S CA -0.646 57.699 58.200 0.242 0.000 0.873 188 S CB 1.731 65.012 63.200 0.134 0.000 1.108 188 S HN 0.799 nan 8.310 nan 0.000 0.477 189 S N 0.802 116.739 115.700 0.396 0.000 2.538 189 S HA 0.784 5.254 4.470 0.000 0.000 0.288 189 S C -0.729 174.195 174.600 0.541 0.000 1.108 189 S CA -0.435 58.066 58.200 0.502 0.000 0.971 189 S CB 1.303 64.769 63.200 0.444 0.000 1.041 189 S HN 1.356 nan 8.310 nan 0.000 0.483 190 S N 2.721 118.686 115.700 0.441 0.000 2.532 190 S HA 0.849 5.319 4.470 0.000 0.000 0.301 190 S C -0.953 173.556 174.600 -0.153 0.000 1.083 190 S CA -0.684 57.629 58.200 0.188 0.000 1.025 190 S CB 1.589 64.953 63.200 0.274 0.000 1.056 190 S HN 0.897 nan 8.310 nan 0.000 0.494 191 V N 1.995 121.593 119.914 -0.525 0.000 2.760 191 V HA 0.697 4.817 4.120 0.000 0.000 0.309 191 V C -1.033 174.781 176.094 -0.466 0.000 1.077 191 V CA -0.158 61.712 62.300 -0.717 0.000 0.910 191 V CB 2.343 33.283 31.823 -1.473 0.000 1.008 191 V HN 1.134 nan 8.190 nan 0.000 0.424 192 T N 6.200 120.562 114.554 -0.319 0.000 2.791 192 T HA 0.637 4.987 4.350 0.000 0.000 0.288 192 T C -0.449 174.141 174.700 -0.183 0.000 0.999 192 T CA -0.275 61.700 62.100 -0.208 0.000 0.952 192 T CB 1.213 70.011 68.868 -0.117 0.000 0.938 192 T HN 0.980 nan 8.240 nan 0.000 0.444 193 V N 1.709 121.529 119.914 -0.156 0.000 3.113 193 V HA 0.832 4.952 4.120 0.000 0.000 0.316 193 V C -2.993 173.082 176.094 -0.032 0.000 1.125 193 V CA -3.487 58.760 62.300 -0.088 0.000 1.026 193 V CB 1.494 33.274 31.823 -0.072 0.000 1.080 193 V HN 0.433 nan 8.190 nan 0.000 0.444 194 P HA 0.218 nan 4.420 nan 0.000 0.265 194 P C 0.821 178.156 177.300 0.058 0.000 1.193 194 P CA 0.346 63.459 63.100 0.021 0.000 0.765 194 P CB 0.831 32.544 31.700 0.020 0.000 0.823 195 S N 1.828 117.566 115.700 0.062 0.000 2.402 195 S HA -0.168 4.302 4.470 0.000 0.000 0.233 195 S C 1.691 176.349 174.600 0.097 0.000 1.030 195 S CA 1.923 60.182 58.200 0.100 0.000 1.003 195 S CB -0.768 62.477 63.200 0.076 0.000 0.813 195 S HN 0.694 nan 8.310 nan 0.000 0.477 196 S N -0.171 115.567 115.700 0.063 0.000 2.603 196 S HA 0.051 4.521 4.470 0.000 0.000 0.229 196 S C 1.322 175.954 174.600 0.053 0.000 0.972 196 S CA 0.773 59.001 58.200 0.045 0.000 0.935 196 S CB -0.204 63.013 63.200 0.029 0.000 0.769 196 S HN 0.382 nan 8.310 nan 0.000 0.536 197 T N -0.136 114.472 114.554 0.090 0.000 3.038 197 T HA 0.242 4.592 4.350 0.000 0.000 0.244 197 T C -0.443 174.364 174.700 0.179 0.000 1.016 197 T CA -0.002 62.162 62.100 0.105 0.000 1.098 197 T CB 0.085 69.007 68.868 0.090 0.000 0.954 197 T HN 0.676 nan 8.240 nan 0.000 0.469 198 W N 3.022 124.319 121.300 -0.005 0.000 2.915 198 W HA 0.452 5.112 4.660 0.001 0.000 0.337 198 W C -2.390 174.131 176.519 0.003 0.000 1.102 198 W CA -2.177 55.169 57.345 0.002 0.000 1.224 198 W CB 1.689 31.147 29.460 -0.004 0.000 1.416 198 W HN -0.210 nan 8.180 nan 0.000 0.503 199 P HA -0.039 nan 4.420 nan 0.000 0.253 199 P C 0.883 177.912 177.300 -0.452 0.000 1.281 199 P CA 0.841 63.246 63.100 -1.158 0.000 0.792 199 P CB 0.090 31.052 31.700 -1.230 0.000 1.193 200 S N -1.349 114.229 115.700 -0.204 0.000 2.436 200 S HA 0.010 4.480 4.470 0.000 0.000 0.228 200 S C 0.701 175.272 174.600 -0.048 0.000 1.014 200 S CA 0.240 58.377 58.200 -0.105 0.000 0.950 200 S CB -0.367 62.799 63.200 -0.056 0.000 0.784 200 S HN 0.211 nan 8.310 nan 0.000 0.504 201 E N 1.250 121.451 120.200 0.001 0.000 2.227 201 E HA 0.454 4.804 4.350 0.000 0.000 0.268 201 E C -0.574 176.087 176.600 0.101 0.000 0.907 201 E CA -0.587 55.842 56.400 0.048 0.000 0.786 201 E CB 1.718 31.459 29.700 0.069 0.000 1.191 201 E HN 0.212 nan 8.360 nan 0.000 0.411 202 T N 0.096 114.715 114.554 0.109 0.000 2.907 202 T HA 0.285 4.636 4.350 0.000 0.000 0.298 202 T C -0.409 174.440 174.700 0.250 0.000 1.017 202 T CA -0.502 61.700 62.100 0.171 0.000 1.118 202 T CB 0.351 69.291 68.868 0.120 0.000 0.948 202 T HN 0.134 nan 8.240 nan 0.000 0.531 203 V N 4.955 125.089 119.914 0.366 0.000 2.444 203 V HA 0.577 4.697 4.120 0.000 0.000 0.294 203 V C 0.039 176.345 176.094 0.353 0.000 1.022 203 V CA -0.694 61.808 62.300 0.336 0.000 0.850 203 V CB 1.901 33.860 31.823 0.226 0.000 0.992 203 V HN 1.137 nan 8.190 nan 0.000 0.426 204 T N 3.446 118.210 114.554 0.349 0.000 2.991 204 T HA 0.347 4.697 4.350 0.000 0.000 0.303 204 T C -0.324 174.404 174.700 0.045 0.000 1.015 204 T CA -0.474 61.741 62.100 0.193 0.000 1.007 204 T CB 1.243 70.173 68.868 0.103 0.000 1.034 204 T HN 0.967 nan 8.240 nan 0.000 0.446 205 c N 3.015 121.436 118.600 -0.299 0.000 2.401 205 c HA 0.760 5.330 4.570 0.000 0.000 0.365 205 c C -0.042 173.778 174.090 -0.451 0.000 1.250 205 c CA -1.001 54.815 56.329 -0.855 0.000 2.131 205 c CB -0.946 40.669 42.510 -1.492 0.000 2.445 205 c HN 0.908 nan 8.230 nan 0.000 0.550 206 N N 1.765 120.209 118.700 -0.426 0.000 2.443 206 N HA 0.581 5.321 4.740 0.000 0.000 0.269 206 N C -1.234 174.120 175.510 -0.259 0.000 0.985 206 N CA -0.518 52.380 53.050 -0.253 0.000 0.921 206 N CB 1.896 40.283 38.487 -0.167 0.000 1.195 206 N HN 0.631 nan 8.380 nan 0.000 0.492 207 V N 1.323 121.105 119.914 -0.219 0.000 2.384 207 V HA 0.794 4.914 4.120 0.000 0.000 0.287 207 V C -0.170 175.831 176.094 -0.155 0.000 1.020 207 V CA -0.716 61.458 62.300 -0.209 0.000 0.850 207 V CB 1.097 32.784 31.823 -0.228 0.000 0.987 207 V HN 0.790 nan 8.190 nan 0.000 0.436 208 A N 3.227 125.965 122.820 -0.138 0.000 2.350 208 A HA 0.727 5.048 4.320 0.000 0.000 0.324 208 A C -0.599 176.950 177.584 -0.058 0.000 1.118 208 A CA -0.520 51.464 52.037 -0.089 0.000 0.783 208 A CB 0.986 19.940 19.000 -0.077 0.000 1.236 208 A HN 0.979 nan 8.150 nan 0.000 0.457 209 H N 3.955 122.933 119.070 -0.153 0.000 2.716 209 H HA 0.261 4.817 4.556 0.000 0.000 0.260 209 H C -2.165 173.112 175.328 -0.087 0.000 1.280 209 H CA -1.926 54.033 56.048 -0.148 0.000 1.506 209 H CB 1.420 31.091 29.762 -0.151 0.000 1.514 209 H HN 0.396 nan 8.280 nan 0.000 0.502 210 P HA -0.214 nan 4.420 nan 0.000 0.216 210 P C 1.469 178.591 177.300 -0.295 0.000 1.154 210 P CA 1.934 64.915 63.100 -0.199 0.000 0.865 210 P CB 0.136 31.749 31.700 -0.144 0.000 0.789 211 A N -0.061 122.449 122.820 -0.517 0.000 1.978 211 A HA -0.181 4.140 4.320 0.000 0.000 0.220 211 A C 2.110 179.516 177.584 -0.297 0.000 1.170 211 A CA 2.369 54.153 52.037 -0.422 0.000 0.636 211 A CB -1.320 17.395 19.000 -0.474 0.000 0.810 211 A HN 0.400 nan 8.150 nan 0.000 0.448 212 S N -2.263 113.227 115.700 -0.350 0.000 2.568 212 S HA 0.313 4.783 4.470 0.000 0.000 0.232 212 S C 0.490 175.077 174.600 -0.022 0.000 0.975 212 S CA 0.676 58.853 58.200 -0.039 0.000 0.949 212 S CB -0.267 63.055 63.200 0.203 0.000 0.829 212 S HN 0.783 nan 8.310 nan 0.000 0.479 213 S N 0.915 116.570 115.700 -0.076 0.000 3.581 213 S HA -0.132 4.338 4.470 0.000 0.000 0.354 213 S C 0.087 174.675 174.600 -0.020 0.000 1.059 213 S CA 1.050 59.222 58.200 -0.047 0.000 1.060 213 S CB -2.351 60.830 63.200 -0.032 0.000 0.908 213 S HN 0.795 nan 8.310 nan 0.000 0.475 214 T N 1.374 115.926 114.554 -0.004 0.000 2.855 214 T HA 0.638 4.988 4.350 0.000 0.000 0.281 214 T C -0.180 174.513 174.700 -0.012 0.000 1.007 214 T CA -0.724 61.382 62.100 0.010 0.000 1.009 214 T CB 2.098 70.997 68.868 0.051 0.000 0.983 214 T HN 0.371 nan 8.240 nan 0.000 0.455 215 K N 1.805 122.189 120.400 -0.027 0.000 2.427 215 K HA 0.695 5.015 4.320 0.000 0.000 0.252 215 K C -1.820 174.747 176.600 -0.055 0.000 0.931 215 K CA -0.688 55.570 56.287 -0.048 0.000 0.793 215 K CB 1.521 33.991 32.500 -0.049 0.000 1.211 215 K HN 0.387 nan 8.250 nan 0.000 0.426 216 V N 3.492 123.358 119.914 -0.080 0.000 2.531 216 V HA 0.347 4.467 4.120 0.000 0.000 0.301 216 V C -1.143 174.891 176.094 -0.100 0.000 1.034 216 V CA -0.936 61.315 62.300 -0.083 0.000 0.865 216 V CB 1.846 33.611 31.823 -0.096 0.000 0.995 216 V HN 0.824 nan 8.190 nan 0.000 0.424 217 D N 3.728 124.083 120.400 -0.075 0.000 2.217 217 D HA 0.531 5.171 4.640 0.000 0.000 0.243 217 D C -0.456 175.813 176.300 -0.051 0.000 1.054 217 D CA -0.544 53.411 54.000 -0.075 0.000 0.838 217 D CB 2.611 43.383 40.800 -0.046 0.000 1.162 217 D HN 0.342 nan 8.370 nan 0.000 0.472 218 K N 1.525 121.890 120.400 -0.060 0.000 2.579 218 K HA 0.184 4.504 4.320 0.000 0.000 0.250 218 K C -0.697 175.928 176.600 0.041 0.000 0.952 218 K CA -0.668 55.614 56.287 -0.008 0.000 0.857 218 K CB 1.448 33.938 32.500 -0.017 0.000 1.123 218 K HN 0.115 nan 8.250 nan 0.000 0.433 219 K N 5.019 125.469 120.400 0.083 0.000 2.322 219 K HA 0.218 4.538 4.320 0.000 0.000 0.283 219 K C -0.320 176.400 176.600 0.200 0.000 1.042 219 K CA -0.492 55.883 56.287 0.146 0.000 0.958 219 K CB 0.517 33.091 32.500 0.124 0.000 0.984 219 K HN 0.521 nan 8.250 nan 0.000 0.473 220 I N 6.609 127.356 120.570 0.294 0.000 2.291 220 I HA 0.072 4.243 4.170 0.000 0.000 0.292 220 I C 0.277 176.717 176.117 0.540 0.000 1.064 220 I CA -0.478 61.032 61.300 0.351 0.000 1.269 220 I CB 0.242 38.395 38.000 0.255 0.000 1.418 220 I HN 0.339 nan 8.210 nan 0.000 0.485 221 V N 5.960 126.106 119.914 0.388 0.000 2.630 221 V HA 0.706 4.827 4.120 0.000 0.000 0.305 221 V C -2.517 173.795 176.094 0.363 0.000 1.046 221 V CA -2.220 60.263 62.300 0.305 0.000 0.934 221 V CB 1.355 33.264 31.823 0.145 0.000 1.003 221 V HN 0.457 nan 8.190 nan 0.000 0.451 222 P HA 0.338 nan 4.420 nan 0.000 0.269 222 P C -0.343 177.040 177.300 0.139 0.000 1.209 222 P CA -0.197 63.021 63.100 0.198 0.000 0.776 222 P CB 0.388 32.039 31.700 -0.082 0.000 0.876 223 R N 0.000 120.593 120.500 0.154 0.000 2.786 223 R HA 0.000 4.340 4.340 0.000 0.000 0.208 223 R CA 0.000 56.158 56.100 0.097 0.000 0.921 223 R CB 0.000 30.356 30.300 0.094 0.000 0.687 223 R HN 0.000 nan 8.270 nan 0.000 0.535