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 1uz8_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVKLLESGGG LVQPGGSQKL ScAASGFDFS GYWMSWVRQA PGKGLEWIGE DATA SEQUENCE IPDSSTINYT PSLKDKFIIS RDNAKNTLYL QVRSEDTALY YcARETGTRF DATA SEQUENCE DYWGQGTTLT VSSATTTAPS VYPLVPGXXX XXGSSVTLGc LVKGYFPEPV DATA SEQUENCE TVKWNYGALS SGVRTVSSVL QSGFYSLSSL VTVPSSTWPS QTVIcNVAHP DATA SEQUENCE ASKTELIKRI EPR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.594 176.600 -0.010 0.000 1.382 1 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 1 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 2 V N 1.668 121.528 119.914 -0.089 0.000 2.508 2 V HA 0.319 4.479 4.120 0.067 0.000 0.281 2 V C 0.017 176.002 176.094 -0.182 0.000 1.041 2 V CA 0.335 62.543 62.300 -0.154 0.000 1.016 2 V CB 0.715 32.248 31.823 -0.483 0.000 0.984 2 V HN 0.599 nan 8.190 nan 0.000 0.478 3 K N 4.896 125.325 120.400 0.049 0.000 2.501 3 K HA 0.679 5.039 4.320 0.067 0.000 0.252 3 K C -1.781 174.977 176.600 0.264 0.000 0.934 3 K CA -0.691 55.690 56.287 0.157 0.000 0.797 3 K CB 1.786 34.349 32.500 0.106 0.000 1.270 3 K HN 0.562 nan 8.250 nan 0.000 0.431 4 L N 4.723 126.150 121.223 0.342 0.000 2.381 4 L HA 0.510 4.890 4.340 0.067 0.000 0.274 4 L C -1.316 175.654 176.870 0.166 0.000 0.988 4 L CA -1.142 53.849 54.840 0.251 0.000 0.824 4 L CB 1.696 43.925 42.059 0.284 0.000 1.263 4 L HN 0.429 nan 8.230 nan 0.000 0.410 5 L N 3.477 124.758 121.223 0.098 0.000 2.388 5 L HA 0.443 4.823 4.340 0.067 0.000 0.267 5 L C -0.400 176.516 176.870 0.076 0.000 0.995 5 L CA -0.219 54.670 54.840 0.083 0.000 0.864 5 L CB 1.388 43.481 42.059 0.056 0.000 1.216 5 L HN 0.448 nan 8.230 nan 0.000 0.430 6 E N 1.948 122.216 120.200 0.113 0.000 2.354 6 E HA 0.654 5.044 4.350 0.067 0.000 0.269 6 E C -0.217 176.455 176.600 0.120 0.000 1.036 6 E CA -0.071 56.426 56.400 0.162 0.000 0.876 6 E CB 1.103 30.952 29.700 0.247 0.000 1.009 6 E HN 0.641 nan 8.360 nan 0.000 0.416 7 S N 0.336 116.107 115.700 0.118 0.000 2.705 7 S HA 0.762 5.272 4.470 0.067 0.000 0.280 7 S C 0.636 175.266 174.600 0.051 0.000 1.174 7 S CA -0.410 57.829 58.200 0.066 0.000 0.823 7 S CB 1.589 64.816 63.200 0.045 0.000 1.162 7 S HN 0.960 nan 8.310 nan 0.000 0.487 8 G N -0.706 108.101 108.800 0.011 0.000 2.176 8 G HA2 0.022 4.022 3.960 0.067 0.000 0.232 8 G HA3 0.022 4.022 3.960 0.067 0.000 0.232 8 G C 0.711 175.573 174.900 -0.062 0.000 0.986 8 G CA 0.267 45.356 45.100 -0.019 0.000 0.643 8 G HN 1.414 nan 8.290 nan 0.000 0.522 9 G N -0.743 108.025 108.800 -0.054 0.000 2.486 9 G HA2 0.753 4.753 3.960 0.067 0.000 0.272 9 G HA3 0.753 4.753 3.960 0.067 0.000 0.272 9 G C 1.030 175.888 174.900 -0.071 0.000 1.426 9 G CA 1.397 46.453 45.100 -0.073 0.000 1.058 9 G HN 1.935 nan 8.290 nan 0.000 0.531 10 G N -1.826 106.930 108.800 -0.074 0.000 2.250 10 G HA2 0.234 4.235 3.960 0.067 0.000 0.189 10 G HA3 0.234 4.235 3.960 0.067 0.000 0.189 10 G C -1.149 173.713 174.900 -0.063 0.000 1.298 10 G CA -0.065 44.989 45.100 -0.078 0.000 1.246 10 G HN 1.325 nan 8.290 nan 0.000 0.513 11 L N 0.068 121.270 121.223 -0.035 0.000 2.362 11 L HA 0.905 5.285 4.340 0.067 0.000 0.271 11 L C -0.670 176.200 176.870 0.000 0.000 1.002 11 L CA -1.075 53.764 54.840 -0.001 0.000 0.818 11 L CB 1.927 44.017 42.059 0.052 0.000 1.298 11 L HN 1.126 nan 8.230 nan 0.000 0.420 12 V N 3.727 123.644 119.914 0.005 0.000 2.888 12 V HA 0.483 4.643 4.120 0.067 0.000 0.309 12 V C -0.889 175.210 176.094 0.009 0.000 1.114 12 V CA -0.445 61.849 62.300 -0.010 0.000 0.940 12 V CB 2.416 34.212 31.823 -0.046 0.000 1.021 12 V HN 0.895 nan 8.190 nan 0.000 0.426 13 Q N 5.920 125.722 119.800 0.002 0.000 2.340 13 Q HA 0.431 4.811 4.340 0.067 0.000 0.249 13 Q C -2.504 173.493 176.000 -0.005 0.000 0.957 13 Q CA -1.373 54.434 55.803 0.008 0.000 0.882 13 Q CB 0.629 29.369 28.738 0.003 0.000 1.235 13 Q HN 0.522 nan 8.270 nan 0.000 0.439 14 P HA -0.026 nan 4.420 nan 0.000 0.262 14 P C 0.436 177.725 177.300 -0.018 0.000 1.182 14 P CA 1.350 64.447 63.100 -0.005 0.000 0.761 14 P CB 0.448 32.150 31.700 0.002 0.000 0.795 15 G N 1.750 110.532 108.800 -0.031 0.000 2.217 15 G HA2 -0.178 3.822 3.960 0.067 0.000 0.246 15 G HA3 -0.178 3.822 3.960 0.067 0.000 0.246 15 G C 0.678 175.546 174.900 -0.054 0.000 0.990 15 G CA -0.068 45.008 45.100 -0.040 0.000 0.627 15 G HN 0.882 nan 8.290 nan 0.000 0.522 16 G N -0.367 108.400 108.800 -0.054 0.000 2.570 16 G HA2 0.578 4.578 3.960 0.067 0.000 0.276 16 G HA3 0.578 4.578 3.960 0.067 0.000 0.276 16 G C 0.063 174.905 174.900 -0.096 0.000 1.346 16 G CA 0.809 45.871 45.100 -0.064 0.000 1.034 16 G HN 1.015 nan 8.290 nan 0.000 0.512 17 S N -1.360 114.279 115.700 -0.102 0.000 2.599 17 S HA 0.661 5.171 4.470 0.067 0.000 0.287 17 S C -0.760 173.759 174.600 -0.135 0.000 1.105 17 S CA -0.470 57.649 58.200 -0.135 0.000 0.899 17 S CB 2.118 65.245 63.200 -0.122 0.000 1.100 17 S HN 0.677 nan 8.310 nan 0.000 0.482 18 Q N 1.095 120.792 119.800 -0.171 0.000 2.353 18 Q HA 0.462 4.842 4.340 0.067 0.000 0.275 18 Q C -1.887 174.001 176.000 -0.187 0.000 1.029 18 Q CA -0.474 55.229 55.803 -0.168 0.000 0.848 18 Q CB 1.628 30.252 28.738 -0.191 0.000 1.390 18 Q HN 0.534 nan 8.270 nan 0.000 0.401 19 K N 4.152 124.466 120.400 -0.143 0.000 2.394 19 K HA 0.515 4.875 4.320 0.067 0.000 0.260 19 K C -1.089 175.457 176.600 -0.091 0.000 0.967 19 K CA -0.429 55.788 56.287 -0.117 0.000 0.855 19 K CB 0.645 33.099 32.500 -0.077 0.000 1.101 19 K HN 0.667 nan 8.250 nan 0.000 0.433 20 L N 2.537 123.668 121.223 -0.153 0.000 2.379 20 L HA 0.484 4.864 4.340 0.067 0.000 0.269 20 L C 0.143 177.086 176.870 0.121 0.000 1.084 20 L CA -0.723 54.047 54.840 -0.118 0.000 0.802 20 L CB 1.583 43.398 42.059 -0.408 0.000 1.175 20 L HN 0.733 nan 8.230 nan 0.000 0.448 21 S N 0.081 115.914 115.700 0.222 0.000 2.564 21 S HA 0.542 5.052 4.470 0.067 0.000 0.274 21 S C -1.096 173.644 174.600 0.233 0.000 1.124 21 S CA -0.855 57.489 58.200 0.240 0.000 0.869 21 S CB 1.880 65.191 63.200 0.186 0.000 1.105 21 S HN 0.729 nan 8.310 nan 0.000 0.472 22 c N 2.582 121.224 118.600 0.070 0.000 2.346 22 c HA 0.838 5.448 4.570 0.067 0.000 0.326 22 c C 0.250 174.251 174.090 -0.148 0.000 1.224 22 c CA -0.026 56.296 56.329 -0.010 0.000 1.408 22 c CB -0.449 41.971 42.510 -0.151 0.000 2.089 22 c HN 1.208 nan 8.230 nan 0.000 0.456 23 A N 4.955 127.711 122.820 -0.106 0.000 2.252 23 A HA 0.766 5.126 4.320 0.067 0.000 0.309 23 A C 0.256 177.756 177.584 -0.140 0.000 1.285 23 A CA 0.071 52.006 52.037 -0.170 0.000 0.900 23 A CB 0.406 19.342 19.000 -0.107 0.000 1.157 23 A HN 1.693 nan 8.150 nan 0.000 0.536 24 A N 2.760 125.423 122.820 -0.261 0.000 2.312 24 A HA 0.838 5.198 4.320 0.067 0.000 0.326 24 A C 0.337 177.755 177.584 -0.276 0.000 1.172 24 A CA 0.124 52.058 52.037 -0.172 0.000 0.821 24 A CB 0.685 19.613 19.000 -0.120 0.000 1.166 24 A HN 1.855 nan 8.150 nan 0.000 0.493 25 S N -0.080 115.514 115.700 -0.176 0.000 2.638 25 S HA 0.775 5.285 4.470 0.067 0.000 0.274 25 S C 0.472 175.029 174.600 -0.072 0.000 1.157 25 S CA 0.009 58.099 58.200 -0.184 0.000 0.826 25 S CB 1.181 64.329 63.200 -0.087 0.000 1.139 25 S HN 2.572 nan 8.310 nan 0.000 0.474 26 G N -0.090 108.679 108.800 -0.051 0.000 2.176 26 G HA2 -0.090 3.910 3.960 0.067 0.000 0.253 26 G HA3 -0.090 3.910 3.960 0.067 0.000 0.253 26 G C -0.190 174.816 174.900 0.178 0.000 0.979 26 G CA 0.609 45.751 45.100 0.069 0.000 0.641 26 G HN 1.959 nan 8.290 nan 0.000 0.530 27 F N -1.871 118.065 119.950 -0.024 0.000 2.741 27 F HA 0.689 5.255 4.527 0.066 0.000 0.313 27 F C -0.875 174.969 175.800 0.074 0.000 1.153 27 F CA -1.525 56.471 58.000 -0.006 0.000 0.931 27 F CB 0.696 39.620 39.000 -0.127 0.000 1.335 27 F HN -0.063 nan 8.300 nan 0.000 0.460 28 D N 1.813 122.392 120.400 0.298 0.000 2.455 28 D HA 0.050 4.730 4.640 0.067 0.000 0.234 28 D C 0.836 177.322 176.300 0.310 0.000 1.224 28 D CA -0.123 54.000 54.000 0.206 0.000 0.999 28 D CB -0.274 40.638 40.800 0.186 0.000 1.072 28 D HN 0.563 nan 8.370 nan 0.000 0.514 29 F N 3.097 122.953 119.950 -0.156 0.000 2.147 29 F HA -0.274 4.292 4.527 0.064 0.000 0.301 29 F C 2.343 178.221 175.800 0.130 0.000 1.084 29 F CA 1.999 59.943 58.000 -0.094 0.000 1.268 29 F CB -0.229 38.597 39.000 -0.290 0.000 1.009 29 F HN 0.397 nan 8.300 nan 0.000 0.486 30 S N -0.691 115.069 115.700 0.099 0.000 2.547 30 S HA 0.014 4.524 4.470 0.067 0.000 0.235 30 S C 2.015 176.547 174.600 -0.113 0.000 0.980 30 S CA 0.711 58.897 58.200 -0.023 0.000 0.941 30 S CB -0.938 62.283 63.200 0.035 0.000 0.763 30 S HN 0.431 nan 8.310 nan 0.000 0.532 31 G N -0.823 107.921 108.800 -0.093 0.000 2.986 31 G HA2 0.340 4.340 3.960 0.067 0.000 0.213 31 G HA3 0.340 4.340 3.960 0.067 0.000 0.213 31 G C -0.185 174.420 174.900 -0.493 0.000 1.156 31 G CA -0.227 44.681 45.100 -0.320 0.000 0.763 31 G HN 0.524 nan 8.290 nan 0.000 0.547 32 Y N -1.655 118.538 120.300 -0.179 0.000 2.524 32 Y HA 0.576 5.167 4.550 0.069 0.000 0.344 32 Y C -0.413 175.418 175.900 -0.115 0.000 1.012 32 Y CA -1.853 56.179 58.100 -0.114 0.000 1.068 32 Y CB 1.070 39.457 38.460 -0.121 0.000 1.249 32 Y HN 0.031 nan 8.280 nan 0.000 0.468 33 W N 3.093 124.390 121.300 -0.005 0.000 2.150 33 W HA 0.467 5.166 4.660 0.065 0.000 0.341 33 W C -0.446 176.031 176.519 -0.070 0.000 1.276 33 W CA -0.223 57.097 57.345 -0.041 0.000 1.238 33 W CB 0.350 29.811 29.460 0.001 0.000 1.128 33 W HN 0.105 nan 8.180 nan 0.000 0.581 34 M N 1.682 121.346 119.600 0.106 0.000 2.501 34 M HA 0.436 4.956 4.480 0.067 0.000 0.293 34 M C -0.723 175.540 176.300 -0.063 0.000 1.192 34 M CA -0.898 54.382 55.300 -0.033 0.000 0.886 34 M CB 2.015 34.546 32.600 -0.115 0.000 1.710 34 M HN 0.309 nan 8.290 nan 0.000 0.457 35 S N 0.455 116.030 115.700 -0.209 0.000 2.595 35 S HA 0.742 5.252 4.470 0.067 0.000 0.281 35 S C -1.877 172.448 174.600 -0.459 0.000 1.117 35 S CA -0.733 57.330 58.200 -0.228 0.000 0.873 35 S CB 1.848 65.008 63.200 -0.067 0.000 1.108 35 S HN 0.646 nan 8.310 nan 0.000 0.477 36 W N 0.995 122.151 121.300 -0.240 0.000 2.587 36 W HA 0.712 5.406 4.660 0.057 0.000 0.324 36 W C -1.012 175.356 176.519 -0.253 0.000 1.040 36 W CA -0.548 56.685 57.345 -0.187 0.000 1.222 36 W CB 1.482 30.881 29.460 -0.101 0.000 1.381 36 W HN 0.349 nan 8.180 nan 0.000 0.483 37 V N 3.856 123.844 119.914 0.123 0.000 2.789 37 V HA 0.621 4.781 4.120 0.067 0.000 0.311 37 V C -0.325 175.883 176.094 0.191 0.000 1.073 37 V CA -1.318 61.055 62.300 0.123 0.000 0.921 37 V CB 1.978 33.845 31.823 0.073 0.000 1.009 37 V HN 0.600 nan 8.190 nan 0.000 0.426 38 R N 2.936 123.460 120.500 0.040 0.000 2.854 38 R HA 0.809 5.189 4.340 0.067 0.000 0.271 38 R C -1.142 175.124 176.300 -0.057 0.000 0.994 38 R CA -0.902 55.062 56.100 -0.227 0.000 0.945 38 R CB 2.386 32.234 30.300 -0.753 0.000 1.194 38 R HN 0.665 nan 8.270 nan 0.000 0.476 39 Q N 2.190 121.914 119.800 -0.126 0.000 2.397 39 Q HA 0.453 4.833 4.340 0.067 0.000 0.260 39 Q C -1.261 174.699 176.000 -0.068 0.000 1.002 39 Q CA -0.524 55.287 55.803 0.013 0.000 0.716 39 Q CB 1.982 30.836 28.738 0.194 0.000 1.258 39 Q HN 0.840 nan 8.270 nan 0.000 0.477 40 A N 4.628 127.422 122.820 -0.043 0.000 2.406 40 A HA 0.479 4.839 4.320 0.067 0.000 0.243 40 A C -2.285 175.304 177.584 0.008 0.000 1.082 40 A CA -1.066 50.958 52.037 -0.022 0.000 0.786 40 A CB -0.209 18.793 19.000 0.003 0.000 1.029 40 A HN 0.611 nan 8.150 nan 0.000 0.495 41 P HA 0.235 nan 4.420 nan 0.000 0.263 41 P C 0.909 178.234 177.300 0.041 0.000 1.195 41 P CA 1.709 64.828 63.100 0.031 0.000 0.762 41 P CB 0.448 32.174 31.700 0.044 0.000 0.799 42 G N 1.576 110.402 108.800 0.043 0.000 2.175 42 G HA2 -0.304 3.696 3.960 0.067 0.000 0.265 42 G HA3 -0.304 3.696 3.960 0.067 0.000 0.265 42 G C 0.359 175.283 174.900 0.039 0.000 0.979 42 G CA 0.623 45.748 45.100 0.043 0.000 0.663 42 G HN 0.524 nan 8.290 nan 0.000 0.533 43 K N -0.468 119.957 120.400 0.040 0.000 2.450 43 K HA 0.734 5.094 4.320 0.067 0.000 0.248 43 K C 1.395 178.024 176.600 0.047 0.000 1.056 43 K CA 0.257 56.568 56.287 0.040 0.000 0.974 43 K CB 0.622 33.144 32.500 0.037 0.000 1.334 43 K HN 0.287 nan 8.250 nan 0.000 0.516 44 G N -0.247 108.582 108.800 0.048 0.000 2.531 44 G HA2 0.421 4.421 3.960 0.067 0.000 0.253 44 G HA3 0.421 4.421 3.960 0.067 0.000 0.253 44 G C -0.909 174.044 174.900 0.087 0.000 1.439 44 G CA -0.604 44.531 45.100 0.058 0.000 1.056 44 G HN 0.335 nan 8.290 nan 0.000 0.555 45 L N -0.180 121.107 121.223 0.107 0.000 2.317 45 L HA 0.512 4.892 4.340 0.067 0.000 0.281 45 L C -0.224 176.737 176.870 0.152 0.000 1.024 45 L CA -0.445 54.495 54.840 0.167 0.000 0.810 45 L CB 2.001 44.191 42.059 0.218 0.000 1.240 45 L HN 0.555 nan 8.230 nan 0.000 0.427 46 E N 2.220 122.511 120.200 0.151 0.000 2.216 46 E HA 0.149 4.539 4.350 0.067 0.000 0.260 46 E C -1.525 175.190 176.600 0.193 0.000 0.880 46 E CA -0.767 55.718 56.400 0.143 0.000 0.765 46 E CB 1.279 31.017 29.700 0.064 0.000 1.174 46 E HN 0.475 nan 8.360 nan 0.000 0.417 47 W N 6.221 127.544 121.300 0.038 0.000 2.210 47 W HA 0.179 4.875 4.660 0.061 0.000 0.330 47 W C 0.014 176.536 176.519 0.004 0.000 1.334 47 W CA 0.085 57.448 57.345 0.030 0.000 1.227 47 W CB 0.518 29.998 29.460 0.034 0.000 1.178 47 W HN 0.665 nan 8.180 nan 0.000 0.560 48 I N 3.945 124.290 120.570 -0.376 0.000 2.685 48 I HA 0.389 4.599 4.170 0.067 0.000 0.251 48 I C 1.377 177.048 176.117 -0.744 0.000 1.102 48 I CA 0.732 61.765 61.300 -0.445 0.000 1.442 48 I CB -0.371 37.395 38.000 -0.389 0.000 1.194 48 I HN 0.535 nan 8.210 nan 0.000 0.448 49 G N 0.640 108.712 108.800 -1.215 0.000 2.349 49 G HA2 0.454 4.454 3.960 0.067 0.000 0.294 49 G HA3 0.454 4.454 3.960 0.067 0.000 0.294 49 G C -1.917 172.477 174.900 -0.845 0.000 1.380 49 G CA -0.541 43.756 45.100 -1.338 0.000 0.811 49 G HN 0.224 nan 8.290 nan 0.000 0.519 50 E N -1.324 118.639 120.200 -0.396 0.000 2.429 50 E HA 0.807 5.197 4.350 0.067 0.000 0.276 50 E C -1.042 175.575 176.600 0.029 0.000 0.953 50 E CA -0.982 55.426 56.400 0.013 0.000 0.787 50 E CB 2.788 32.725 29.700 0.394 0.000 1.307 50 E HN 0.755 nan 8.360 nan 0.000 0.458 51 I N -0.478 120.134 120.570 0.070 0.000 3.550 51 I HA 0.379 4.589 4.170 0.067 0.000 0.307 51 I C -2.303 173.624 176.117 -0.315 0.000 1.178 51 I CA -2.498 58.752 61.300 -0.084 0.000 1.001 51 I CB 2.512 40.476 38.000 -0.060 0.000 1.360 51 I HN 0.346 nan 8.210 nan 0.000 0.477 52 P HA 0.001 nan 4.420 nan 0.000 0.217 52 P C -0.095 177.051 177.300 -0.258 0.000 1.154 52 P CA 1.069 63.935 63.100 -0.390 0.000 0.841 52 P CB 0.008 31.517 31.700 -0.318 0.000 0.790 53 D N -2.145 118.110 120.400 -0.241 0.000 2.388 53 D HA 0.089 4.769 4.640 0.067 0.000 0.221 53 D C 0.036 176.265 176.300 -0.119 0.000 1.133 53 D CA -0.231 53.686 54.000 -0.140 0.000 0.831 53 D CB -0.490 40.244 40.800 -0.110 0.000 0.962 53 D HN -0.173 nan 8.370 nan 0.000 0.502 54 S N -1.138 114.465 115.700 -0.161 0.000 3.261 54 S HA -0.255 4.255 4.470 0.067 0.000 0.287 54 S C 1.366 175.913 174.600 -0.087 0.000 1.281 54 S CA 1.010 59.146 58.200 -0.107 0.000 1.053 54 S CB -2.166 61.016 63.200 -0.029 0.000 1.251 54 S HN 0.627 nan 8.310 nan 0.000 0.659 55 S N -0.733 114.899 115.700 -0.113 0.000 2.489 55 S HA 0.167 4.677 4.470 0.067 0.000 0.228 55 S C 0.655 175.223 174.600 -0.054 0.000 0.995 55 S CA 0.641 58.800 58.200 -0.068 0.000 0.934 55 S CB 0.102 63.264 63.200 -0.063 0.000 0.771 55 S HN 0.498 nan 8.310 nan 0.000 0.522 56 T N 2.083 116.574 114.554 -0.105 0.000 2.879 56 T HA 0.686 5.076 4.350 0.067 0.000 0.290 56 T C -0.917 173.752 174.700 -0.052 0.000 0.993 56 T CA -0.488 61.588 62.100 -0.041 0.000 0.975 56 T CB 1.466 70.337 68.868 0.004 0.000 0.981 56 T HN 0.216 nan 8.240 nan 0.000 0.439 57 I N 3.483 124.058 120.570 0.008 0.000 2.512 57 I HA 0.408 4.618 4.170 0.067 0.000 0.287 57 I C -0.643 175.424 176.117 -0.083 0.000 1.069 57 I CA -0.906 60.353 61.300 -0.067 0.000 1.056 57 I CB 1.886 39.835 38.000 -0.085 0.000 1.229 57 I HN 0.424 nan 8.210 nan 0.000 0.429 58 N N 5.100 123.733 118.700 -0.111 0.000 2.370 58 N HA 0.583 5.363 4.740 0.067 0.000 0.303 58 N C -1.451 173.886 175.510 -0.288 0.000 1.103 58 N CA -0.523 52.537 53.050 0.017 0.000 0.848 58 N CB 2.346 41.031 38.487 0.329 0.000 1.235 58 N HN 0.365 nan 8.380 nan 0.000 0.496 59 Y N -0.635 119.750 120.300 0.142 0.000 2.576 59 Y HA 0.275 4.864 4.550 0.065 0.000 0.346 59 Y C 0.621 176.650 175.900 0.215 0.000 1.018 59 Y CA -0.753 57.353 58.100 0.009 0.000 1.050 59 Y CB 1.370 39.847 38.460 0.028 0.000 1.280 59 Y HN 0.249 nan 8.280 nan 0.000 0.474 60 T N 4.697 119.449 114.554 0.330 0.000 2.817 60 T HA 0.037 4.427 4.350 0.067 0.000 0.295 60 T C -1.728 173.111 174.700 0.231 0.000 0.958 60 T CA -0.751 61.546 62.100 0.329 0.000 1.157 60 T CB 0.604 69.619 68.868 0.246 0.000 0.898 60 T HN 0.424 nan 8.240 nan 0.000 0.536 61 P HA -0.173 nan 4.420 nan 0.000 0.215 61 P C 1.698 179.058 177.300 0.101 0.000 1.163 61 P CA 1.195 64.381 63.100 0.142 0.000 0.894 61 P CB -0.051 31.720 31.700 0.118 0.000 0.791 62 S N -2.179 113.579 115.700 0.098 0.000 2.595 62 S HA -0.052 4.458 4.470 0.067 0.000 0.235 62 S C 1.407 176.062 174.600 0.092 0.000 0.974 62 S CA 0.834 59.083 58.200 0.081 0.000 0.942 62 S CB -0.871 62.377 63.200 0.079 0.000 0.766 62 S HN -0.041 nan 8.310 nan 0.000 0.536 63 L N 0.604 121.886 121.223 0.099 0.000 2.731 63 L HA 0.375 4.755 4.340 0.067 0.000 0.240 63 L C 1.938 178.868 176.870 0.099 0.000 1.120 63 L CA 0.501 55.428 54.840 0.146 0.000 0.913 63 L CB 0.008 42.090 42.059 0.038 0.000 1.213 63 L HN 0.391 nan 8.230 nan 0.000 0.515 64 K N -1.112 119.260 120.400 -0.047 0.000 2.362 64 K HA -0.062 4.299 4.320 0.067 0.000 0.200 64 K C 1.060 177.514 176.600 -0.244 0.000 1.046 64 K CA 1.595 57.679 56.287 -0.339 0.000 0.952 64 K CB -0.256 32.092 32.500 -0.254 0.000 0.753 64 K HN 0.105 nan 8.250 nan 0.000 0.466 65 D N 0.480 120.828 120.400 -0.087 0.000 2.234 65 D HA 0.007 4.687 4.640 0.067 0.000 0.205 65 D C 1.210 177.458 176.300 -0.087 0.000 0.962 65 D CA 0.858 54.813 54.000 -0.074 0.000 0.855 65 D CB 0.302 41.082 40.800 -0.033 0.000 0.951 65 D HN 0.235 nan 8.370 nan 0.000 0.500 66 K N -0.899 119.468 120.400 -0.055 0.000 2.373 66 K HA 0.168 4.528 4.320 0.067 0.000 0.200 66 K C -0.460 175.887 176.600 -0.422 0.000 1.054 66 K CA -0.000 56.166 56.287 -0.201 0.000 1.065 66 K CB 1.195 33.574 32.500 -0.202 0.000 0.886 66 K HN 0.063 nan 8.250 nan 0.000 0.546 67 F N 0.664 120.524 119.950 -0.149 0.000 2.551 67 F HA 0.466 5.032 4.527 0.066 0.000 0.316 67 F C -0.308 175.424 175.800 -0.113 0.000 1.089 67 F CA -0.970 56.964 58.000 -0.111 0.000 0.915 67 F CB 1.529 40.507 39.000 -0.037 0.000 1.186 67 F HN -0.275 nan 8.300 nan 0.000 0.456 68 I N 4.179 124.840 120.570 0.151 0.000 2.478 68 I HA 0.389 4.599 4.170 0.067 0.000 0.287 68 I C -0.860 175.416 176.117 0.266 0.000 1.042 68 I CA -0.181 61.241 61.300 0.202 0.000 1.067 68 I CB 1.639 39.682 38.000 0.071 0.000 1.233 68 I HN 0.400 nan 8.210 nan 0.000 0.431 69 I N 5.763 126.560 120.570 0.379 0.000 2.385 69 I HA 0.549 4.759 4.170 0.067 0.000 0.294 69 I C 0.199 176.465 176.117 0.249 0.000 0.988 69 I CA 0.061 61.542 61.300 0.301 0.000 1.265 69 I CB 1.537 39.675 38.000 0.230 0.000 1.388 69 I HN 0.677 nan 8.210 nan 0.000 0.480 70 S N 5.661 121.540 115.700 0.299 0.000 2.671 70 S HA 0.880 5.390 4.470 0.067 0.000 0.277 70 S C -0.854 173.956 174.600 0.350 0.000 1.165 70 S CA -1.088 57.273 58.200 0.269 0.000 0.822 70 S CB 2.498 65.835 63.200 0.230 0.000 1.150 70 S HN 0.779 nan 8.310 nan 0.000 0.479 71 R N -0.440 120.247 120.500 0.310 0.000 2.710 71 R HA 0.745 5.125 4.340 0.067 0.000 0.270 71 R C -2.335 174.142 176.300 0.295 0.000 1.021 71 R CA -0.739 55.546 56.100 0.307 0.000 0.889 71 R CB 1.265 31.742 30.300 0.294 0.000 1.243 71 R HN 0.538 nan 8.270 nan 0.000 0.464 72 D N 0.695 121.237 120.400 0.238 0.000 2.375 72 D HA 0.250 4.930 4.640 0.067 0.000 0.259 72 D C -0.398 175.958 176.300 0.093 0.000 1.235 72 D CA -0.528 53.578 54.000 0.177 0.000 0.924 72 D CB 1.122 42.056 40.800 0.223 0.000 1.143 72 D HN 0.563 nan 8.370 nan 0.000 0.529 73 N N 2.017 120.823 118.700 0.178 0.000 2.104 73 N HA -0.145 4.635 4.740 0.067 0.000 0.190 73 N C 1.686 177.237 175.510 0.069 0.000 1.024 73 N CA 1.475 54.667 53.050 0.236 0.000 0.853 73 N CB -0.121 38.484 38.487 0.197 0.000 1.008 73 N HN 0.539 nan 8.380 nan 0.000 0.424 74 A N 0.253 123.093 122.820 0.035 0.000 2.125 74 A HA -0.080 4.280 4.320 0.067 0.000 0.219 74 A C 1.804 179.361 177.584 -0.045 0.000 1.156 74 A CA 1.293 53.329 52.037 -0.002 0.000 0.671 74 A CB -0.162 18.843 19.000 0.008 0.000 0.794 74 A HN 0.228 nan 8.150 nan 0.000 0.459 75 K N -0.969 119.384 120.400 -0.077 0.000 2.387 75 K HA 0.092 4.452 4.320 0.067 0.000 0.203 75 K C -0.356 176.064 176.600 -0.301 0.000 1.030 75 K CA -0.167 56.042 56.287 -0.130 0.000 1.099 75 K CB 0.361 32.827 32.500 -0.058 0.000 0.863 75 K HN 0.331 nan 8.250 nan 0.000 0.529 76 N N 1.676 120.109 118.700 -0.444 0.000 2.716 76 N HA -0.145 4.635 4.740 0.067 0.000 0.250 76 N C -1.331 173.410 175.510 -1.282 0.000 1.033 76 N CA 1.291 53.752 53.050 -0.981 0.000 0.727 76 N CB -1.236 36.884 38.487 -0.611 0.000 0.950 76 N HN 0.110 nan 8.380 nan 0.000 0.541 77 T N 0.293 114.224 114.554 -1.038 0.000 2.848 77 T HA 0.546 4.936 4.350 0.067 0.000 0.285 77 T C -0.055 174.281 174.700 -0.607 0.000 0.995 77 T CA -0.655 60.983 62.100 -0.771 0.000 0.970 77 T CB 2.268 70.770 68.868 -0.609 0.000 0.976 77 T HN 0.180 nan 8.240 nan 0.000 0.441 78 L N 3.670 124.658 121.223 -0.393 0.000 2.325 78 L HA 0.712 5.092 4.340 0.067 0.000 0.279 78 L C -1.656 175.116 176.870 -0.164 0.000 1.054 78 L CA -0.344 54.435 54.840 -0.101 0.000 0.804 78 L CB 0.542 42.603 42.059 0.004 0.000 1.200 78 L HN 0.590 nan 8.230 nan 0.000 0.436 79 Y N 4.333 124.875 120.300 0.403 0.000 2.524 79 Y HA 0.701 5.292 4.550 0.067 0.000 0.344 79 Y C -0.888 175.227 175.900 0.358 0.000 1.012 79 Y CA -0.887 57.424 58.100 0.351 0.000 1.068 79 Y CB 1.921 40.476 38.460 0.157 0.000 1.249 79 Y HN 0.509 nan 8.280 nan 0.000 0.468 80 L N 2.672 123.969 121.223 0.124 0.000 2.441 80 L HA 0.527 4.907 4.340 0.067 0.000 0.270 80 L C -1.136 175.632 176.870 -0.170 0.000 0.973 80 L CA -0.579 54.110 54.840 -0.251 0.000 0.842 80 L CB 1.584 42.969 42.059 -1.123 0.000 1.239 80 L HN 0.685 nan 8.230 nan 0.000 0.406 81 Q N 3.847 123.601 119.800 -0.077 0.000 2.245 81 Q HA 0.863 5.243 4.340 0.067 0.000 0.256 81 Q C -1.281 174.586 176.000 -0.223 0.000 0.942 81 Q CA -0.198 55.527 55.803 -0.130 0.000 0.896 81 Q CB 1.773 30.459 28.738 -0.086 0.000 1.272 81 Q HN 0.719 nan 8.270 nan 0.000 0.442 82 V N 0.591 120.437 119.914 -0.114 0.000 3.062 82 V HA 0.677 4.837 4.120 0.067 0.000 0.261 82 V C -1.592 174.483 176.094 -0.032 0.000 1.772 82 V CA -1.187 61.059 62.300 -0.089 0.000 0.967 82 V CB 1.656 33.417 31.823 -0.102 0.000 1.331 82 V HN 0.811 nan 8.190 nan 0.000 0.459 83 R N 1.050 121.552 120.500 0.003 0.000 2.905 83 R HA 0.651 5.031 4.340 0.067 0.000 0.260 83 R C 1.422 177.749 176.300 0.045 0.000 1.086 83 R CA -0.122 55.991 56.100 0.022 0.000 0.978 83 R CB 1.882 32.198 30.300 0.026 0.000 1.215 83 R HN 1.153 nan 8.270 nan 0.000 0.480 84 S N 0.317 116.045 115.700 0.047 0.000 2.400 84 S HA -0.169 4.341 4.470 0.067 0.000 0.232 84 S C 1.224 175.867 174.600 0.072 0.000 1.025 84 S CA 1.547 59.783 58.200 0.060 0.000 0.993 84 S CB -0.198 63.034 63.200 0.054 0.000 0.808 84 S HN 0.679 nan 8.310 nan 0.000 0.478 85 E N 1.466 121.709 120.200 0.071 0.000 2.409 85 E HA -0.125 4.265 4.350 0.067 0.000 0.198 85 E C 0.462 177.127 176.600 0.108 0.000 1.024 85 E CA 0.892 57.339 56.400 0.079 0.000 0.861 85 E CB -0.470 29.274 29.700 0.073 0.000 0.788 85 E HN 0.582 nan 8.360 nan 0.000 0.521 86 D N 1.452 121.933 120.400 0.136 0.000 2.349 86 D HA 0.001 4.681 4.640 0.067 0.000 0.215 86 D C -0.036 176.404 176.300 0.233 0.000 1.016 86 D CA 0.340 54.474 54.000 0.223 0.000 0.870 86 D CB 0.120 41.052 40.800 0.220 0.000 0.917 86 D HN 0.029 nan 8.370 nan 0.000 0.524 87 T N 1.675 116.316 114.554 0.144 0.000 2.793 87 T HA 0.384 4.774 4.350 0.067 0.000 0.289 87 T C 0.212 174.966 174.700 0.091 0.000 0.956 87 T CA 0.111 62.285 62.100 0.123 0.000 1.177 87 T CB 0.592 69.511 68.868 0.085 0.000 0.897 87 T HN 0.143 nan 8.240 nan 0.000 0.533 88 A N 3.455 126.339 122.820 0.107 0.000 2.544 88 A HA 0.616 4.976 4.320 0.067 0.000 0.291 88 A C -1.720 175.822 177.584 -0.070 0.000 1.055 88 A CA -0.906 51.089 52.037 -0.069 0.000 0.651 88 A CB 0.760 19.572 19.000 -0.313 0.000 1.296 88 A HN 0.636 nan 8.150 nan 0.000 0.431 89 L N 0.878 121.974 121.223 -0.210 0.000 2.290 89 L HA 0.662 5.042 4.340 0.067 0.000 0.284 89 L C -1.459 175.115 176.870 -0.493 0.000 1.078 89 L CA -0.015 54.667 54.840 -0.263 0.000 0.815 89 L CB 0.134 41.989 42.059 -0.339 0.000 1.162 89 L HN 0.517 nan 8.230 nan 0.000 0.435 90 Y N 5.143 125.296 120.300 -0.245 0.000 2.342 90 Y HA 0.450 5.044 4.550 0.073 0.000 0.338 90 Y C -0.783 175.128 175.900 0.019 0.000 0.965 90 Y CA -0.178 57.879 58.100 -0.071 0.000 1.159 90 Y CB 0.820 39.279 38.460 -0.001 0.000 1.157 90 Y HN 0.442 nan 8.280 nan 0.000 0.486 91 Y N 1.652 122.160 120.300 0.346 0.000 2.361 91 Y HA 0.444 4.997 4.550 0.006 0.000 0.332 91 Y C 0.193 176.122 175.900 0.050 0.000 1.101 91 Y CA -1.234 56.993 58.100 0.212 0.000 1.137 91 Y CB 1.213 39.775 38.460 0.171 0.000 1.207 91 Y HN 0.591 nan 8.280 nan 0.000 0.463 92 c N 3.162 121.743 118.600 -0.031 0.000 2.319 92 c HA 0.935 5.545 4.570 0.067 0.000 0.335 92 c C -0.180 173.673 174.090 -0.395 0.000 1.274 92 c CA -0.315 55.692 56.329 -0.538 0.000 1.806 92 c CB -1.228 40.977 42.510 -0.509 0.000 2.329 92 c HN 0.893 nan 8.230 nan 0.000 0.524 93 A N 6.396 128.907 122.820 -0.516 0.000 2.422 93 A HA 0.755 5.115 4.320 0.067 0.000 0.302 93 A C -0.693 176.735 177.584 -0.261 0.000 1.041 93 A CA -0.596 51.130 52.037 -0.517 0.000 0.708 93 A CB 1.014 19.375 19.000 -1.065 0.000 1.257 93 A HN 0.949 nan 8.150 nan 0.000 0.414 94 R N 2.120 122.552 120.500 -0.114 0.000 2.254 94 R HA 0.285 4.665 4.340 0.067 0.000 0.318 94 R C -0.305 176.005 176.300 0.017 0.000 1.031 94 R CA 0.052 56.115 56.100 -0.062 0.000 0.905 94 R CB 0.436 30.620 30.300 -0.194 0.000 1.050 94 R HN 0.962 nan 8.270 nan 0.000 0.456 95 E N 2.369 122.629 120.200 0.100 0.000 2.173 95 E HA -0.209 4.181 4.350 0.067 0.000 0.160 95 E C -0.829 175.846 176.600 0.126 0.000 1.581 95 E CA 1.012 57.518 56.400 0.176 0.000 0.618 95 E CB -0.503 29.381 29.700 0.307 0.000 1.049 95 E HN 0.688 nan 8.360 nan 0.000 0.311 96 T N 0.360 114.962 114.554 0.081 0.000 2.888 96 T HA 0.453 4.843 4.350 0.067 0.000 0.301 96 T C 1.373 176.101 174.700 0.046 0.000 1.001 96 T CA -0.046 62.113 62.100 0.099 0.000 1.147 96 T CB 1.667 70.596 68.868 0.100 0.000 0.931 96 T HN 0.996 nan 8.240 nan 0.000 0.541 97 G N 2.032 110.869 108.800 0.062 0.000 2.176 97 G HA2 -0.152 3.848 3.960 0.067 0.000 0.232 97 G HA3 -0.152 3.848 3.960 0.067 0.000 0.232 97 G C 0.226 175.122 174.900 -0.007 0.000 0.986 97 G CA 0.330 45.432 45.100 0.002 0.000 0.643 97 G HN 1.550 nan 8.290 nan 0.000 0.522 98 T N -2.900 111.671 114.554 0.028 0.000 2.883 98 T HA 0.651 5.041 4.350 0.067 0.000 0.284 98 T C 1.383 176.057 174.700 -0.044 0.000 1.041 98 T CA 0.123 62.229 62.100 0.011 0.000 1.007 98 T CB 1.333 70.272 68.868 0.118 0.000 1.220 98 T HN 0.580 nan 8.240 nan 0.000 0.552 99 R N -0.428 119.955 120.500 -0.195 0.000 2.357 99 R HA 0.080 4.460 4.340 0.067 0.000 0.202 99 R C 0.454 176.539 176.300 -0.359 0.000 1.047 99 R CA 0.918 56.831 56.100 -0.311 0.000 1.034 99 R CB -0.665 29.375 30.300 -0.434 0.000 0.875 99 R HN 0.521 nan 8.270 nan 0.000 0.473 100 F N 1.222 121.190 119.950 0.030 0.000 2.749 100 F HA 0.175 4.741 4.527 0.065 0.000 0.300 100 F C 0.703 176.494 175.800 -0.015 0.000 1.103 100 F CA -1.079 56.916 58.000 -0.008 0.000 1.342 100 F CB -0.144 38.896 39.000 0.067 0.000 1.098 100 F HN -0.023 nan 8.300 nan 0.000 0.586 101 D N 1.046 121.553 120.400 0.178 0.000 2.581 101 D HA -0.178 4.502 4.640 0.067 0.000 0.238 101 D C -1.141 175.326 176.300 0.279 0.000 1.145 101 D CA 1.123 55.245 54.000 0.204 0.000 0.866 101 D CB 0.114 41.020 40.800 0.177 0.000 1.151 101 D HN 0.237 nan 8.370 nan 0.000 0.500 102 Y N 3.696 124.083 120.300 0.146 0.000 2.442 102 Y HA 0.355 4.953 4.550 0.080 0.000 0.330 102 Y C -1.811 174.244 175.900 0.258 0.000 1.100 102 Y CA -1.036 57.162 58.100 0.163 0.000 1.034 102 Y CB 0.835 39.280 38.460 -0.024 0.000 1.285 102 Y HN 0.237 nan 8.280 nan 0.000 0.440 103 W N 4.484 125.380 121.300 -0.673 0.000 2.606 103 W HA 0.713 5.411 4.660 0.063 0.000 0.332 103 W C 0.427 176.631 176.519 -0.524 0.000 1.052 103 W CA -1.050 56.026 57.345 -0.450 0.000 1.223 103 W CB 1.640 30.869 29.460 -0.385 0.000 1.383 103 W HN 0.826 nan 8.180 nan 0.000 0.524 104 G N 1.227 110.039 108.800 0.019 0.000 2.653 104 G HA2 0.127 4.127 3.960 0.067 0.000 0.265 104 G HA3 0.127 4.127 3.960 0.067 0.000 0.265 104 G C 0.410 175.433 174.900 0.205 0.000 1.237 104 G CA -0.281 44.881 45.100 0.103 0.000 0.946 104 G HN 0.422 nan 8.290 nan 0.000 0.522 105 Q N -0.422 119.501 119.800 0.205 0.000 2.424 105 Q HA 0.212 4.592 4.340 0.067 0.000 0.204 105 Q C 1.307 177.501 176.000 0.324 0.000 0.933 105 Q CA 0.824 56.773 55.803 0.245 0.000 0.929 105 Q CB 0.164 28.991 28.738 0.148 0.000 1.037 105 Q HN 1.184 nan 8.270 nan 0.000 0.511 106 G N 0.499 109.465 108.800 0.276 0.000 2.699 106 G HA2 -0.168 3.832 3.960 0.067 0.000 0.686 106 G HA3 -0.168 3.832 3.960 0.067 0.000 0.686 106 G C -0.778 174.175 174.900 0.087 0.000 1.301 106 G CA -0.180 45.005 45.100 0.141 0.000 0.816 106 G HN 0.133 nan 8.290 nan 0.000 0.595 107 T N -0.158 114.448 114.554 0.087 0.000 2.861 107 T HA 0.723 5.113 4.350 0.067 0.000 0.287 107 T C 0.252 174.990 174.700 0.064 0.000 1.003 107 T CA 0.476 62.615 62.100 0.066 0.000 0.977 107 T CB 1.389 70.306 68.868 0.081 0.000 0.996 107 T HN 1.012 nan 8.240 nan 0.000 0.448 108 T N 4.910 119.475 114.554 0.018 0.000 2.806 108 T HA 0.563 4.953 4.350 0.067 0.000 0.290 108 T C -0.623 174.090 174.700 0.021 0.000 0.966 108 T CA -0.423 61.689 62.100 0.021 0.000 1.060 108 T CB 0.713 69.558 68.868 -0.038 0.000 0.927 108 T HN 0.495 nan 8.240 nan 0.000 0.485 109 L N 3.597 124.873 121.223 0.089 0.000 2.341 109 L HA 0.638 5.018 4.340 0.067 0.000 0.278 109 L C -0.445 176.453 176.870 0.047 0.000 1.005 109 L CA -0.023 54.834 54.840 0.028 0.000 0.818 109 L CB 2.029 44.062 42.059 -0.044 0.000 1.259 109 L HN 0.563 nan 8.230 nan 0.000 0.418 110 T N 4.355 118.907 114.554 -0.004 0.000 2.812 110 T HA 0.543 4.933 4.350 0.067 0.000 0.282 110 T C -0.846 173.875 174.700 0.036 0.000 0.990 110 T CA -0.373 61.730 62.100 0.004 0.000 0.960 110 T CB 1.439 70.256 68.868 -0.084 0.000 0.948 110 T HN 0.334 nan 8.240 nan 0.000 0.438 111 V N 3.432 123.384 119.914 0.063 0.000 2.350 111 V HA 0.771 4.931 4.120 0.067 0.000 0.276 111 V C 0.170 176.320 176.094 0.094 0.000 1.028 111 V CA -0.385 61.952 62.300 0.060 0.000 0.860 111 V CB 0.960 32.812 31.823 0.049 0.000 0.990 111 V HN 0.929 nan 8.190 nan 0.000 0.453 112 S N 2.893 118.654 115.700 0.102 0.000 2.543 112 S HA 0.344 4.854 4.470 0.067 0.000 0.274 112 S C 0.486 175.138 174.600 0.088 0.000 1.149 112 S CA 0.099 58.378 58.200 0.132 0.000 0.866 112 S CB 2.058 65.435 63.200 0.295 0.000 1.111 112 S HN 0.959 nan 8.310 nan 0.000 0.457 113 S N 2.191 117.916 115.700 0.042 0.000 2.556 113 S HA 0.556 5.066 4.470 0.067 0.000 0.216 113 S C 0.874 175.471 174.600 -0.006 0.000 0.970 113 S CA 0.176 58.385 58.200 0.016 0.000 0.912 113 S CB -0.080 63.118 63.200 -0.003 0.000 0.790 113 S HN 1.106 nan 8.310 nan 0.000 0.504 114 A N 1.526 124.330 122.820 -0.026 0.000 2.250 114 A HA 0.676 5.036 4.320 0.067 0.000 0.283 114 A C 0.240 177.835 177.584 0.018 0.000 1.206 114 A CA -0.423 51.542 52.037 -0.120 0.000 0.840 114 A CB -0.010 18.709 19.000 -0.467 0.000 1.220 114 A HN 0.336 nan 8.150 nan 0.000 0.505 115 T N 1.072 115.638 114.554 0.019 0.000 2.779 115 T HA 0.450 4.840 4.350 0.067 0.000 0.280 115 T C -0.047 174.832 174.700 0.298 0.000 0.987 115 T CA -0.120 62.066 62.100 0.143 0.000 0.966 115 T CB 0.999 69.938 68.868 0.118 0.000 0.933 115 T HN 0.597 nan 8.240 nan 0.000 0.442 116 T N 3.882 118.623 114.554 0.311 0.000 2.934 116 T HA 0.264 4.654 4.350 0.067 0.000 0.306 116 T C 0.175 175.082 174.700 0.345 0.000 1.042 116 T CA 0.351 62.673 62.100 0.370 0.000 1.145 116 T CB 0.165 69.175 68.868 0.237 0.000 0.982 116 T HN 0.594 nan 8.240 nan 0.000 0.544 117 T N 2.692 117.502 114.554 0.427 0.000 3.011 117 T HA 0.584 4.974 4.350 0.067 0.000 0.303 117 T C -0.033 174.814 174.700 0.244 0.000 0.997 117 T CA -0.692 61.603 62.100 0.326 0.000 1.007 117 T CB 1.411 70.526 68.868 0.412 0.000 1.017 117 T HN 0.765 nan 8.240 nan 0.000 0.443 118 A N 5.123 128.034 122.820 0.153 0.000 2.445 118 A HA 0.641 5.001 4.320 0.067 0.000 0.242 118 A C -2.125 175.444 177.584 -0.025 0.000 1.075 118 A CA -1.136 50.938 52.037 0.061 0.000 0.777 118 A CB -0.270 18.773 19.000 0.071 0.000 1.013 118 A HN 0.535 nan 8.150 nan 0.000 0.493 119 P HA 0.220 nan 4.420 nan 0.000 0.274 119 P C -0.485 176.762 177.300 -0.087 0.000 1.231 119 P CA -0.124 62.942 63.100 -0.057 0.000 0.790 119 P CB 1.018 32.618 31.700 -0.166 0.000 0.951 120 S N 0.477 116.123 115.700 -0.090 0.000 2.565 120 S HA 0.490 5.000 4.470 0.067 0.000 0.290 120 S C -0.212 174.143 174.600 -0.409 0.000 1.150 120 S CA -0.593 57.452 58.200 -0.258 0.000 1.058 120 S CB 0.975 64.067 63.200 -0.180 0.000 1.032 120 S HN 0.231 nan 8.310 nan 0.000 0.510 121 V N 3.403 122.928 119.914 -0.649 0.000 2.531 121 V HA 0.487 4.647 4.120 0.067 0.000 0.301 121 V C -1.653 174.037 176.094 -0.674 0.000 1.034 121 V CA -0.658 61.346 62.300 -0.494 0.000 0.865 121 V CB 1.044 32.691 31.823 -0.293 0.000 0.995 121 V HN 0.828 nan 8.190 nan 0.000 0.424 122 Y N 5.237 125.537 120.300 0.000 0.000 2.462 122 Y HA 0.627 5.217 4.550 0.067 0.000 0.346 122 Y C -2.367 173.547 175.900 0.023 0.000 0.976 122 Y CA -3.040 55.068 58.100 0.013 0.000 1.044 122 Y CB 2.207 40.676 38.460 0.017 0.000 1.230 122 Y HN 0.412 nan 8.280 nan 0.000 0.455 123 P HA 0.241 nan 4.420 nan 0.000 0.275 123 P C -0.947 176.421 177.300 0.112 0.000 1.228 123 P CA -0.176 63.001 63.100 0.127 0.000 0.786 123 P CB 1.194 32.970 31.700 0.126 0.000 0.927 124 L N 2.852 124.122 121.223 0.078 0.000 2.294 124 L HA 0.474 4.854 4.340 0.067 0.000 0.283 124 L C 0.094 176.944 176.870 -0.034 0.000 1.015 124 L CA -0.823 54.040 54.840 0.038 0.000 0.831 124 L CB 1.440 43.523 42.059 0.040 0.000 1.217 124 L HN 0.191 nan 8.230 nan 0.000 0.420 125 V N 1.303 121.207 119.914 -0.016 0.000 2.876 125 V HA 0.686 4.846 4.120 0.067 0.000 0.312 125 V C -2.490 173.612 176.094 0.012 0.000 1.085 125 V CA -2.427 59.840 62.300 -0.054 0.000 0.945 125 V CB 1.380 33.248 31.823 0.075 0.000 1.017 125 V HN 0.449 nan 8.190 nan 0.000 0.428 126 P HA 0.287 nan 4.420 nan 0.000 0.266 126 P C 0.560 177.914 177.300 0.089 0.000 1.193 126 P CA 0.703 63.840 63.100 0.061 0.000 0.770 126 P CB 0.302 32.062 31.700 0.101 0.000 0.836 134 S N -0.934 114.776 115.700 0.017 0.000 2.481 134 S HA 0.304 4.814 4.470 0.067 0.000 0.231 134 S C 1.149 175.760 174.600 0.019 0.000 0.996 134 S CA 1.408 59.618 58.200 0.017 0.000 0.942 134 S CB -0.289 62.917 63.200 0.010 0.000 0.768 134 S HN 1.898 nan 8.310 nan 0.000 0.520 135 S N -0.413 115.297 115.700 0.016 0.000 2.569 135 S HA 0.747 5.257 4.470 0.067 0.000 0.280 135 S C -1.155 173.452 174.600 0.012 0.000 1.111 135 S CA -0.626 57.579 58.200 0.009 0.000 0.887 135 S CB 1.989 65.183 63.200 -0.010 0.000 1.095 135 S HN 0.539 nan 8.310 nan 0.000 0.476 136 V N 1.741 121.657 119.914 0.003 0.000 2.709 136 V HA 0.758 4.918 4.120 0.067 0.000 0.308 136 V C -0.959 175.071 176.094 -0.106 0.000 1.062 136 V CA -0.117 62.175 62.300 -0.013 0.000 0.901 136 V CB 2.232 34.103 31.823 0.080 0.000 1.003 136 V HN 1.125 nan 8.190 nan 0.000 0.425 137 T N 8.051 122.524 114.554 -0.135 0.000 2.779 137 T HA 0.716 5.106 4.350 0.067 0.000 0.280 137 T C -0.533 174.009 174.700 -0.264 0.000 0.987 137 T CA -0.130 61.852 62.100 -0.196 0.000 0.966 137 T CB 0.843 69.630 68.868 -0.135 0.000 0.933 137 T HN 0.553 nan 8.240 nan 0.000 0.442 138 L N 1.701 122.701 121.223 -0.371 0.000 2.283 138 L HA 1.006 5.386 4.340 0.067 0.000 0.259 138 L C 0.531 177.219 176.870 -0.304 0.000 1.027 138 L CA -1.009 53.594 54.840 -0.395 0.000 0.828 138 L CB 2.243 43.934 42.059 -0.613 0.000 1.380 138 L HN 0.799 nan 8.230 nan 0.000 0.425 139 G N -0.993 107.770 108.800 -0.062 0.000 2.606 139 G HA2 0.592 4.592 3.960 0.067 0.000 0.300 139 G HA3 0.592 4.592 3.960 0.067 0.000 0.300 139 G C -2.134 172.992 174.900 0.376 0.000 1.360 139 G CA -0.443 44.793 45.100 0.227 0.000 0.783 139 G HN 0.627 nan 8.290 nan 0.000 0.484 140 c N -0.493 118.318 118.600 0.351 0.000 2.626 140 c HA 0.696 5.306 4.570 0.067 0.000 0.310 140 c C -0.376 173.782 174.090 0.113 0.000 1.191 140 c CA -0.688 55.722 56.329 0.136 0.000 1.517 140 c CB 0.908 43.394 42.510 -0.041 0.000 2.102 140 c HN 0.786 nan 8.230 nan 0.000 0.479 141 L N 3.622 124.910 121.223 0.109 0.000 2.260 141 L HA 0.660 5.040 4.340 0.067 0.000 0.289 141 L C -0.522 176.406 176.870 0.096 0.000 1.057 141 L CA 0.313 55.229 54.840 0.126 0.000 0.811 141 L CB 0.773 42.932 42.059 0.168 0.000 1.184 141 L HN 0.564 nan 8.230 nan 0.000 0.429 142 V N 6.429 126.405 119.914 0.102 0.000 2.357 142 V HA 0.545 4.705 4.120 0.067 0.000 0.284 142 V C -0.103 176.129 176.094 0.231 0.000 1.018 142 V CA -0.643 61.712 62.300 0.090 0.000 0.841 142 V CB 0.987 32.830 31.823 0.034 0.000 0.991 142 V HN 0.861 nan 8.190 nan 0.000 0.437 143 K N 2.635 123.156 120.400 0.202 0.000 2.482 143 K HA 0.818 5.178 4.320 0.067 0.000 0.257 143 K C 0.521 177.226 176.600 0.175 0.000 0.969 143 K CA -0.313 56.101 56.287 0.211 0.000 0.842 143 K CB 2.207 34.811 32.500 0.174 0.000 1.359 143 K HN 0.892 nan 8.250 nan 0.000 0.441 144 G N 0.451 109.306 108.800 0.091 0.000 2.159 144 G HA2 -0.300 3.700 3.960 0.067 0.000 0.256 144 G HA3 -0.300 3.700 3.960 0.067 0.000 0.256 144 G C -0.323 174.647 174.900 0.117 0.000 0.977 144 G CA 0.857 45.945 45.100 -0.019 0.000 0.652 144 G HN 0.809 nan 8.290 nan 0.000 0.531 145 Y N -1.195 119.202 120.300 0.161 0.000 2.316 145 Y HA 0.808 5.393 4.550 0.058 0.000 0.324 145 Y C -0.253 175.943 175.900 0.493 0.000 1.267 145 Y CA -2.376 55.799 58.100 0.126 0.000 1.311 145 Y CB 0.993 39.288 38.460 -0.275 0.000 1.267 145 Y HN 0.417 nan 8.280 nan 0.000 0.516 146 F N 4.066 124.270 119.950 0.423 0.000 2.650 146 F HA 0.581 5.153 4.527 0.074 0.000 0.310 146 F C -2.903 173.173 175.800 0.459 0.000 1.112 146 F CA -2.249 56.008 58.000 0.428 0.000 0.986 146 F CB 2.169 41.322 39.000 0.256 0.000 1.285 146 F HN 0.458 nan 8.300 nan 0.000 0.440 147 P HA 0.255 nan 4.420 nan 0.000 0.317 147 P C -1.058 176.146 177.300 -0.160 0.000 1.307 147 P CA -0.200 62.347 63.100 -0.921 0.000 0.749 147 P CB 0.971 32.086 31.700 -0.975 0.000 1.377 148 E N 0.089 120.059 120.200 -0.383 0.000 2.374 148 E HA 0.244 4.634 4.350 0.067 0.000 0.260 148 E C -1.782 174.744 176.600 -0.123 0.000 1.101 148 E CA -1.287 54.983 56.400 -0.216 0.000 0.907 148 E CB -0.203 29.240 29.700 -0.429 0.000 1.014 148 E HN 0.447 nan 8.360 nan 0.000 0.427 149 P HA 0.249 nan 4.420 nan 0.000 0.292 149 P C -1.037 176.238 177.300 -0.042 0.000 1.304 149 P CA -0.553 62.525 63.100 -0.037 0.000 0.848 149 P CB 1.126 32.795 31.700 -0.052 0.000 1.260 150 V N -3.484 116.330 119.914 -0.166 0.000 2.919 150 V HA 0.884 5.044 4.120 0.067 0.000 0.316 150 V C -0.271 175.742 176.094 -0.135 0.000 1.077 150 V CA -0.684 61.473 62.300 -0.238 0.000 0.977 150 V CB 1.141 32.634 31.823 -0.550 0.000 1.039 150 V HN 0.799 nan 8.190 nan 0.000 0.441 151 T N -0.030 114.453 114.554 -0.118 0.000 2.863 151 T HA 0.825 5.215 4.350 0.067 0.000 0.285 151 T C -0.733 173.897 174.700 -0.116 0.000 1.009 151 T CA -0.712 61.338 62.100 -0.083 0.000 0.989 151 T CB 1.576 70.410 68.868 -0.057 0.000 1.004 151 T HN 0.973 nan 8.240 nan 0.000 0.455 152 V N 2.558 122.413 119.914 -0.097 0.000 2.531 152 V HA 0.585 4.745 4.120 0.067 0.000 0.301 152 V C -0.198 175.809 176.094 -0.145 0.000 1.034 152 V CA -0.891 61.305 62.300 -0.172 0.000 0.865 152 V CB 1.651 33.380 31.823 -0.156 0.000 0.995 152 V HN 0.931 nan 8.190 nan 0.000 0.424 153 K N 2.616 122.869 120.400 -0.245 0.000 2.306 153 K HA 0.671 5.031 4.320 0.067 0.000 0.236 153 K C -1.709 174.675 176.600 -0.360 0.000 1.013 153 K CA -0.616 55.580 56.287 -0.153 0.000 0.857 153 K CB 2.370 34.823 32.500 -0.079 0.000 1.214 153 K HN 0.558 nan 8.250 nan 0.000 0.449 154 W N 0.929 122.195 121.300 -0.056 0.000 2.739 154 W HA 0.285 4.980 4.660 0.059 0.000 0.331 154 W C -0.308 176.195 176.519 -0.026 0.000 1.049 154 W CA -0.337 56.973 57.345 -0.058 0.000 1.234 154 W CB 1.261 30.699 29.460 -0.037 0.000 1.404 154 W HN 0.589 nan 8.180 nan 0.000 0.477 155 N N 3.134 121.928 118.700 0.156 0.000 2.714 155 N HA -0.293 4.487 4.740 0.067 0.000 0.252 155 N C -0.554 175.136 175.510 0.299 0.000 1.014 155 N CA 1.548 54.721 53.050 0.204 0.000 0.735 155 N CB -1.751 36.886 38.487 0.251 0.000 0.924 155 N HN 0.729 nan 8.380 nan 0.000 0.540 156 Y N -3.196 117.126 120.300 0.037 0.000 4.604 156 Y HA -0.262 4.329 4.550 0.068 0.000 0.230 156 Y C 1.574 177.495 175.900 0.035 0.000 1.066 156 Y CA 1.855 59.966 58.100 0.018 0.000 1.990 156 Y CB -1.573 36.898 38.460 0.018 0.000 1.619 156 Y HN 0.554 nan 8.280 nan 0.000 0.649 157 G N -1.884 107.007 108.800 0.151 0.000 2.179 157 G HA2 -0.075 3.925 3.960 0.067 0.000 0.220 157 G HA3 -0.075 3.925 3.960 0.067 0.000 0.220 157 G C 1.002 175.981 174.900 0.132 0.000 0.990 157 G CA 0.454 45.632 45.100 0.129 0.000 0.646 157 G HN 1.324 nan 8.290 nan 0.000 0.517 158 A N -0.425 122.488 122.820 0.154 0.000 2.014 158 A HA 0.541 4.901 4.320 0.067 0.000 0.218 158 A C 1.216 178.867 177.584 0.112 0.000 1.163 158 A CA 1.012 53.124 52.037 0.126 0.000 0.652 158 A CB -0.028 19.053 19.000 0.135 0.000 0.808 158 A HN 0.738 nan 8.150 nan 0.000 0.449 159 L N 0.837 122.144 121.223 0.140 0.000 2.265 159 L HA 0.299 4.679 4.340 0.067 0.000 0.289 159 L C 0.895 177.828 176.870 0.106 0.000 1.033 159 L CA -0.076 54.828 54.840 0.107 0.000 0.814 159 L CB 1.724 43.849 42.059 0.111 0.000 1.203 159 L HN 0.395 nan 8.230 nan 0.000 0.423 160 S N -1.013 114.723 115.700 0.060 0.000 2.930 160 S HA 0.094 4.604 4.470 0.067 0.000 0.253 160 S C 0.585 175.196 174.600 0.019 0.000 1.083 160 S CA -0.347 57.887 58.200 0.056 0.000 0.836 160 S CB 0.250 63.485 63.200 0.058 0.000 0.814 160 S HN 0.491 nan 8.310 nan 0.000 0.467 161 S N 1.767 117.470 115.700 0.005 0.000 2.560 161 S HA 0.502 5.012 4.470 0.067 0.000 0.284 161 S C 1.335 175.910 174.600 -0.041 0.000 1.327 161 S CA 0.059 58.252 58.200 -0.012 0.000 1.055 161 S CB 0.113 63.308 63.200 -0.009 0.000 0.868 161 S HN 1.549 nan 8.310 nan 0.000 0.506 162 G N 0.866 109.639 108.800 -0.045 0.000 2.187 162 G HA2 -0.246 3.754 3.960 0.067 0.000 0.261 162 G HA3 -0.246 3.754 3.960 0.067 0.000 0.261 162 G C 0.067 174.896 174.900 -0.119 0.000 1.000 162 G CA 0.202 45.257 45.100 -0.074 0.000 0.718 162 G HN 0.833 nan 8.290 nan 0.000 0.519 163 V N 1.257 121.116 119.914 -0.093 0.000 2.583 163 V HA 0.591 4.751 4.120 0.067 0.000 0.287 163 V C 0.464 176.536 176.094 -0.035 0.000 1.051 163 V CA -0.263 61.976 62.300 -0.101 0.000 1.010 163 V CB 1.399 33.223 31.823 0.001 0.000 0.988 163 V HN 0.339 nan 8.190 nan 0.000 0.478 164 R N 2.973 123.456 120.500 -0.028 0.000 2.507 164 R HA 0.435 4.815 4.340 0.067 0.000 0.298 164 R C -0.930 175.402 176.300 0.053 0.000 1.087 164 R CA -0.403 55.700 56.100 0.006 0.000 0.917 164 R CB 1.724 32.012 30.300 -0.020 0.000 1.173 164 R HN 0.650 nan 8.270 nan 0.000 0.472 165 T N 2.541 117.139 114.554 0.072 0.000 2.791 165 T HA 0.297 4.687 4.350 0.067 0.000 0.288 165 T C 0.699 175.443 174.700 0.073 0.000 0.999 165 T CA -0.613 61.543 62.100 0.093 0.000 0.952 165 T CB 1.502 70.433 68.868 0.105 0.000 0.938 165 T HN 0.363 nan 8.240 nan 0.000 0.444 166 V N 1.838 121.797 119.914 0.075 0.000 3.295 166 V HA 0.729 4.889 4.120 0.067 0.000 0.308 166 V C 0.680 176.822 176.094 0.081 0.000 1.068 166 V CA -1.013 61.327 62.300 0.068 0.000 1.062 166 V CB 0.873 32.733 31.823 0.063 0.000 1.162 166 V HN 0.913 nan 8.190 nan 0.000 0.456 167 S N 1.722 117.468 115.700 0.077 0.000 2.572 167 S HA 0.326 4.836 4.470 0.067 0.000 0.279 167 S C 0.405 175.077 174.600 0.120 0.000 1.341 167 S CA 0.061 58.315 58.200 0.090 0.000 1.043 167 S CB 0.480 63.727 63.200 0.078 0.000 0.887 167 S HN 1.909 nan 8.310 nan 0.000 0.516 168 S N 1.050 116.842 115.700 0.153 0.000 2.593 168 S HA 0.517 5.027 4.470 0.067 0.000 0.269 168 S C 0.107 174.836 174.600 0.214 0.000 1.334 168 S CA -0.318 58.014 58.200 0.220 0.000 1.015 168 S CB 0.369 63.735 63.200 0.276 0.000 0.912 168 S HN 1.843 nan 8.310 nan 0.000 0.541 169 V N 0.186 120.223 119.914 0.206 0.000 2.735 169 V HA 0.755 4.915 4.120 0.067 0.000 0.310 169 V C -0.732 175.377 176.094 0.025 0.000 1.061 169 V CA -1.215 61.160 62.300 0.125 0.000 0.913 169 V CB 1.317 33.179 31.823 0.065 0.000 1.005 169 V HN 0.949 nan 8.190 nan 0.000 0.428 170 L N 3.655 124.805 121.223 -0.122 0.000 2.276 170 L HA 0.707 5.087 4.340 0.067 0.000 0.286 170 L C -0.234 176.496 176.870 -0.233 0.000 1.061 170 L CA 0.460 55.026 54.840 -0.457 0.000 0.807 170 L CB 1.045 42.791 42.059 -0.522 0.000 1.177 170 L HN 1.063 nan 8.230 nan 0.000 0.429 171 Q N 3.297 122.969 119.800 -0.214 0.000 2.263 171 Q HA 0.361 4.741 4.340 0.067 0.000 0.262 171 Q C -0.290 175.667 176.000 -0.072 0.000 0.984 171 Q CA -0.259 55.481 55.803 -0.105 0.000 0.813 171 Q CB 1.560 30.271 28.738 -0.044 0.000 1.299 171 Q HN 0.779 nan 8.270 nan 0.000 0.428 172 S N 2.688 118.342 115.700 -0.077 0.000 3.587 172 S HA -0.239 4.271 4.470 0.067 0.000 0.337 172 S C 0.790 175.314 174.600 -0.125 0.000 1.119 172 S CA 1.437 59.608 58.200 -0.047 0.000 0.976 172 S CB -1.608 61.617 63.200 0.042 0.000 0.922 172 S HN 1.480 nan 8.310 nan 0.000 0.503 173 G N -1.472 107.126 108.800 -0.337 0.000 2.194 173 G HA2 -0.255 3.745 3.960 0.067 0.000 0.236 173 G HA3 -0.255 3.745 3.960 0.067 0.000 0.236 173 G C -0.137 174.100 174.900 -1.105 0.000 0.987 173 G CA 0.151 44.797 45.100 -0.755 0.000 0.635 173 G HN 0.727 nan 8.290 nan 0.000 0.520 174 F N -0.796 119.008 119.950 -0.243 0.000 2.603 174 F HA 0.778 5.344 4.527 0.065 0.000 0.317 174 F C 0.030 175.603 175.800 -0.378 0.000 1.066 174 F CA -1.592 56.298 58.000 -0.183 0.000 0.941 174 F CB 1.166 40.111 39.000 -0.092 0.000 1.291 174 F HN -0.025 nan 8.300 nan 0.000 0.472 175 Y N 0.461 120.653 120.300 -0.180 0.000 2.419 175 Y HA 0.620 5.217 4.550 0.078 0.000 0.328 175 Y C 0.264 175.864 175.900 -0.500 0.000 1.162 175 Y CA -0.450 57.369 58.100 -0.469 0.000 1.174 175 Y CB 2.007 39.929 38.460 -0.896 0.000 1.228 175 Y HN 0.589 nan 8.280 nan 0.000 0.473 176 S N 2.459 118.152 115.700 -0.011 0.000 2.579 176 S HA 0.898 5.408 4.470 0.067 0.000 0.272 176 S C -1.580 173.160 174.600 0.233 0.000 1.141 176 S CA -0.844 57.448 58.200 0.154 0.000 0.843 176 S CB 2.055 65.327 63.200 0.120 0.000 1.122 176 S HN 0.670 nan 8.310 nan 0.000 0.468 177 L N -1.822 119.559 121.223 0.263 0.000 2.765 177 L HA 0.991 5.371 4.340 0.067 0.000 0.263 177 L C -0.820 176.144 176.870 0.156 0.000 1.068 177 L CA -0.779 54.178 54.840 0.196 0.000 0.903 177 L CB 1.164 43.349 42.059 0.211 0.000 1.512 177 L HN 0.979 nan 8.230 nan 0.000 0.404 178 S N -0.774 115.003 115.700 0.128 0.000 2.526 178 S HA 0.881 5.391 4.470 0.067 0.000 0.293 178 S C -0.655 174.024 174.600 0.132 0.000 1.092 178 S CA -0.427 57.846 58.200 0.121 0.000 0.980 178 S CB 1.564 64.825 63.200 0.101 0.000 1.048 178 S HN 1.054 nan 8.310 nan 0.000 0.483 179 S N 1.533 117.342 115.700 0.182 0.000 2.532 179 S HA 0.783 5.293 4.470 0.067 0.000 0.299 179 S C -1.347 173.443 174.600 0.316 0.000 1.105 179 S CA -0.659 57.699 58.200 0.263 0.000 1.018 179 S CB 0.229 63.632 63.200 0.338 0.000 1.021 179 S HN 0.659 nan 8.310 nan 0.000 0.483 180 L N 3.764 125.054 121.223 0.111 0.000 2.354 180 L HA 0.834 5.214 4.340 0.067 0.000 0.264 180 L C -0.513 176.108 176.870 -0.415 0.000 1.008 180 L CA -0.755 54.006 54.840 -0.132 0.000 0.819 180 L CB 2.049 44.052 42.059 -0.094 0.000 1.339 180 L HN 0.484 nan 8.230 nan 0.000 0.420 181 V N 0.198 119.677 119.914 -0.725 0.000 3.007 181 V HA 0.694 4.854 4.120 0.067 0.000 0.311 181 V C -0.829 174.985 176.094 -0.466 0.000 1.120 181 V CA -0.103 61.770 62.300 -0.712 0.000 0.980 181 V CB 2.733 33.845 31.823 -1.185 0.000 1.033 181 V HN 0.804 nan 8.190 nan 0.000 0.429 182 T N 4.876 119.247 114.554 -0.305 0.000 2.823 182 T HA 0.726 5.116 4.350 0.067 0.000 0.279 182 T C -0.578 174.024 174.700 -0.163 0.000 0.998 182 T CA -0.249 61.728 62.100 -0.204 0.000 0.994 182 T CB 1.371 70.160 68.868 -0.133 0.000 0.960 182 T HN 1.076 nan 8.240 nan 0.000 0.448 183 V N 1.093 120.937 119.914 -0.116 0.000 3.130 183 V HA 0.797 4.957 4.120 0.067 0.000 0.310 183 V C -3.040 173.052 176.094 -0.004 0.000 1.158 183 V CA -3.322 58.947 62.300 -0.051 0.000 1.029 183 V CB 1.456 33.262 31.823 -0.028 0.000 1.057 183 V HN 0.502 nan 8.190 nan 0.000 0.436 184 P HA 0.160 nan 4.420 nan 0.000 0.267 184 P C 1.000 178.340 177.300 0.067 0.000 1.200 184 P CA 0.546 63.666 63.100 0.034 0.000 0.772 184 P CB 0.718 32.438 31.700 0.032 0.000 0.855 185 S N 0.579 116.318 115.700 0.066 0.000 2.442 185 S HA -0.154 4.356 4.470 0.067 0.000 0.236 185 S C 1.622 176.272 174.600 0.083 0.000 1.007 185 S CA 1.334 59.590 58.200 0.094 0.000 0.965 185 S CB -1.300 61.943 63.200 0.071 0.000 0.773 185 S HN 0.529 nan 8.310 nan 0.000 0.504 186 S N 0.443 116.177 115.700 0.058 0.000 2.555 186 S HA 0.009 4.519 4.470 0.067 0.000 0.230 186 S C 1.507 176.139 174.600 0.054 0.000 0.978 186 S CA 0.885 59.110 58.200 0.042 0.000 0.934 186 S CB -0.765 62.453 63.200 0.030 0.000 0.766 186 S HN 0.539 nan 8.310 nan 0.000 0.533 187 T N -0.176 114.432 114.554 0.091 0.000 3.010 187 T HA 0.178 4.568 4.350 0.067 0.000 0.252 187 T C -0.328 174.484 174.700 0.188 0.000 1.047 187 T CA 0.331 62.502 62.100 0.119 0.000 1.140 187 T CB -0.039 68.900 68.868 0.118 0.000 0.885 187 T HN 0.642 nan 8.240 nan 0.000 0.464 188 W N 2.776 124.083 121.300 0.011 0.000 2.839 188 W HA 0.443 5.146 4.660 0.070 0.000 0.334 188 W C -2.482 174.045 176.519 0.013 0.000 1.064 188 W CA -2.147 55.208 57.345 0.017 0.000 1.236 188 W CB 1.909 31.378 29.460 0.014 0.000 1.405 188 W HN -0.167 nan 8.180 nan 0.000 0.478 189 P HA 0.012 nan 4.420 nan 0.000 0.267 189 P C 1.113 178.077 177.300 -0.560 0.000 1.289 189 P CA 0.610 62.951 63.100 -1.265 0.000 0.866 189 P CB 0.521 31.361 31.700 -1.433 0.000 1.309 190 S N -1.382 114.162 115.700 -0.261 0.000 2.474 190 S HA -0.059 4.451 4.470 0.067 0.000 0.235 190 S C 0.826 175.380 174.600 -0.078 0.000 0.997 190 S CA 0.359 58.474 58.200 -0.141 0.000 0.949 190 S CB -0.626 62.529 63.200 -0.074 0.000 0.766 190 S HN 0.252 nan 8.310 nan 0.000 0.517 191 Q N -0.091 119.685 119.800 -0.040 0.000 2.484 191 Q HA 0.447 4.827 4.340 0.067 0.000 0.285 191 Q C -1.268 174.802 176.000 0.117 0.000 1.097 191 Q CA -0.808 55.020 55.803 0.041 0.000 0.802 191 Q CB 1.552 30.330 28.738 0.067 0.000 1.444 191 Q HN 0.026 nan 8.270 nan 0.000 0.429 192 T N 1.114 115.749 114.554 0.136 0.000 2.851 192 T HA 0.325 4.715 4.350 0.067 0.000 0.298 192 T C -0.566 174.286 174.700 0.253 0.000 0.977 192 T CA -0.177 62.035 62.100 0.187 0.000 1.126 192 T CB 0.318 69.275 68.868 0.148 0.000 0.916 192 T HN 0.227 nan 8.240 nan 0.000 0.529 193 V N 5.242 125.349 119.914 0.322 0.000 2.482 193 V HA 0.489 4.649 4.120 0.067 0.000 0.295 193 V C -0.319 175.940 176.094 0.276 0.000 1.026 193 V CA -0.733 61.755 62.300 0.312 0.000 0.856 193 V CB 1.506 33.505 31.823 0.294 0.000 1.001 193 V HN 0.779 nan 8.190 nan 0.000 0.424 194 I N 4.602 125.299 120.570 0.212 0.000 2.530 194 I HA 0.571 4.781 4.170 0.067 0.000 0.297 194 I C 0.048 176.056 176.117 -0.182 0.000 1.011 194 I CA -0.451 60.861 61.300 0.019 0.000 1.107 194 I CB 1.897 39.867 38.000 -0.051 0.000 1.285 194 I HN 0.819 nan 8.210 nan 0.000 0.436 195 c N 2.848 121.145 118.600 -0.505 0.000 2.355 195 c HA 0.642 5.252 4.570 0.067 0.000 0.332 195 c C -0.478 173.223 174.090 -0.649 0.000 1.255 195 c CA -0.889 54.833 56.329 -1.012 0.000 1.792 195 c CB 0.004 41.552 42.510 -1.604 0.000 2.300 195 c HN 0.763 nan 8.230 nan 0.000 0.515 196 N N 1.901 120.225 118.700 -0.626 0.000 2.469 196 N HA 0.594 5.374 4.740 0.067 0.000 0.253 196 N C -0.938 174.359 175.510 -0.355 0.000 0.970 196 N CA -0.348 52.433 53.050 -0.448 0.000 0.940 196 N CB 1.745 39.977 38.487 -0.425 0.000 1.128 196 N HN 0.670 nan 8.380 nan 0.000 0.503 197 V N 1.147 120.891 119.914 -0.283 0.000 2.495 197 V HA 0.844 5.004 4.120 0.067 0.000 0.298 197 V C -0.224 175.773 176.094 -0.161 0.000 1.031 197 V CA -0.820 61.341 62.300 -0.231 0.000 0.871 197 V CB 1.382 33.064 31.823 -0.235 0.000 0.988 197 V HN 0.741 nan 8.190 nan 0.000 0.432 198 A N 3.038 125.778 122.820 -0.134 0.000 2.365 198 A HA 0.748 5.108 4.320 0.067 0.000 0.318 198 A C -0.796 176.758 177.584 -0.049 0.000 1.091 198 A CA -0.512 51.477 52.037 -0.081 0.000 0.763 198 A CB 1.130 20.087 19.000 -0.072 0.000 1.248 198 A HN 0.981 nan 8.150 nan 0.000 0.442 199 H N 3.813 122.798 119.070 -0.142 0.000 2.953 199 H HA 0.291 4.885 4.556 0.063 0.000 0.290 199 H C -2.401 172.878 175.328 -0.082 0.000 1.113 199 H CA -1.782 54.178 56.048 -0.147 0.000 1.454 199 H CB 1.868 31.547 29.762 -0.139 0.000 1.525 199 H HN 0.365 nan 8.280 nan 0.000 0.505 200 P HA -0.095 nan 4.420 nan 0.000 0.217 200 P C 1.348 178.471 177.300 -0.295 0.000 1.150 200 P CA 1.503 64.464 63.100 -0.232 0.000 0.832 200 P CB 0.257 31.857 31.700 -0.166 0.000 0.787 201 A N -0.037 122.469 122.820 -0.522 0.000 1.972 201 A HA -0.132 4.228 4.320 0.067 0.000 0.219 201 A C 2.065 179.535 177.584 -0.191 0.000 1.169 201 A CA 2.066 53.896 52.037 -0.345 0.000 0.635 201 A CB -1.247 17.545 19.000 -0.346 0.000 0.810 201 A HN 0.345 nan 8.150 nan 0.000 0.446 202 S N -2.204 113.387 115.700 -0.182 0.000 2.554 202 S HA 0.228 4.738 4.470 0.067 0.000 0.226 202 S C 0.416 175.027 174.600 0.019 0.000 0.980 202 S CA 0.090 58.316 58.200 0.042 0.000 0.939 202 S CB 0.152 63.496 63.200 0.240 0.000 0.832 202 S HN 0.319 nan 8.310 nan 0.000 0.486 203 K N 1.534 121.910 120.400 -0.040 0.000 3.035 203 K HA -0.112 4.248 4.320 0.067 0.000 0.262 203 K C -0.734 175.867 176.600 0.001 0.000 1.024 203 K CA 0.815 57.088 56.287 -0.024 0.000 0.748 203 K CB -2.775 29.716 32.500 -0.014 0.000 1.247 203 K HN 0.595 nan 8.250 nan 0.000 0.482 204 T N 1.494 116.063 114.554 0.024 0.000 2.771 204 T HA 0.293 4.683 4.350 0.067 0.000 0.291 204 T C 0.131 174.829 174.700 -0.005 0.000 0.954 204 T CA -0.451 61.666 62.100 0.029 0.000 1.045 204 T CB 1.568 70.479 68.868 0.072 0.000 0.917 204 T HN 0.018 nan 8.240 nan 0.000 0.484 205 E N 3.204 123.391 120.200 -0.021 0.000 2.241 205 E HA 0.459 4.849 4.350 0.067 0.000 0.263 205 E C -1.047 175.520 176.600 -0.055 0.000 0.882 205 E CA -0.496 55.879 56.400 -0.042 0.000 0.769 205 E CB 2.270 31.954 29.700 -0.027 0.000 1.185 205 E HN 0.485 nan 8.360 nan 0.000 0.415 206 L N 3.772 124.939 121.223 -0.093 0.000 2.370 206 L HA 0.612 4.992 4.340 0.067 0.000 0.266 206 L C -0.125 176.652 176.870 -0.154 0.000 1.002 206 L CA -1.089 53.685 54.840 -0.110 0.000 0.818 206 L CB 2.024 44.005 42.059 -0.131 0.000 1.325 206 L HN 0.484 nan 8.230 nan 0.000 0.418 207 I N -0.332 120.157 120.570 -0.135 0.000 2.530 207 I HA 0.694 4.904 4.170 0.067 0.000 0.297 207 I C -0.819 175.213 176.117 -0.141 0.000 1.011 207 I CA -0.714 60.480 61.300 -0.177 0.000 1.107 207 I CB 1.932 39.856 38.000 -0.127 0.000 1.285 207 I HN 0.430 nan 8.210 nan 0.000 0.436 208 K N 5.058 125.355 120.400 -0.172 0.000 2.604 208 K HA 0.388 4.748 4.320 0.067 0.000 0.247 208 K C -0.811 175.753 176.600 -0.060 0.000 0.956 208 K CA -0.579 55.641 56.287 -0.110 0.000 0.896 208 K CB 1.308 33.722 32.500 -0.143 0.000 1.131 208 K HN 0.748 nan 8.250 nan 0.000 0.440 209 R N 4.923 125.430 120.500 0.012 0.000 2.442 209 R HA 0.217 4.597 4.340 0.067 0.000 0.291 209 R C -0.397 175.985 176.300 0.137 0.000 1.069 209 R CA -0.370 55.781 56.100 0.086 0.000 1.022 209 R CB 0.436 30.796 30.300 0.100 0.000 0.976 209 R HN 0.477 nan 8.270 nan 0.000 0.443 210 I N 4.735 125.437 120.570 0.219 0.000 2.312 210 I HA 0.206 4.416 4.170 0.067 0.000 0.291 210 I C 0.191 176.603 176.117 0.492 0.000 1.031 210 I CA -0.076 61.391 61.300 0.278 0.000 1.293 210 I CB 0.963 39.077 38.000 0.190 0.000 1.403 210 I HN 0.661 nan 8.210 nan 0.000 0.484 211 E N 7.725 128.168 120.200 0.404 0.000 2.221 211 E HA 0.503 4.893 4.350 0.067 0.000 0.268 211 E C -2.321 174.557 176.600 0.464 0.000 0.933 211 E CA -1.711 54.906 56.400 0.361 0.000 0.809 211 E CB 1.558 31.366 29.700 0.180 0.000 1.190 211 E HN 0.296 nan 8.360 nan 0.000 0.406 212 P HA 0.093 nan 4.420 nan 0.000 0.270 212 P C 0.110 177.494 177.300 0.139 0.000 1.223 212 P CA -0.115 63.066 63.100 0.135 0.000 0.785 212 P CB 0.899 32.461 31.700 -0.231 0.000 0.923 213 R N 0.000 120.587 120.500 0.145 0.000 2.786 213 R HA 0.000 4.380 4.340 0.067 0.000 0.208 213 R CA 0.000 56.158 56.100 0.097 0.000 0.921 213 R CB 0.000 30.354 30.300 0.090 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535