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 1igi_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQTPLS LPVSLGDQAS IScRSSSNGN TYLNWYLQKA GQSPKLLIYK DATA SEQUENCE VSNRFSGVPD RFSGSGSGTD FTLKISRVEA EDLGIYFcSQ TTHVPPTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNE 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 0.000 176.274 176.300 -0.043 0.000 2.045 1 D CA 0.000 53.991 54.000 -0.014 0.000 0.868 1 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 2 V N 2.266 122.153 119.914 -0.046 0.000 2.384 2 V HA 0.423 4.543 4.120 -0.000 0.000 0.287 2 V C 0.130 176.210 176.094 -0.023 0.000 1.020 2 V CA -0.806 61.449 62.300 -0.074 0.000 0.850 2 V CB 1.755 33.507 31.823 -0.118 0.000 0.987 2 V HN 0.427 nan 8.190 nan 0.000 0.436 3 V N 6.327 126.234 119.914 -0.012 0.000 2.572 3 V HA 0.222 4.342 4.120 -0.000 0.000 0.291 3 V C 0.334 176.443 176.094 0.024 0.000 1.039 3 V CA 0.027 62.335 62.300 0.014 0.000 1.055 3 V CB 1.009 32.841 31.823 0.015 0.000 0.969 3 V HN 0.692 nan 8.190 nan 0.000 0.482 4 M N 4.343 123.966 119.600 0.039 0.000 2.047 4 M HA 0.343 4.823 4.480 -0.000 0.000 0.342 4 M C -0.076 176.261 176.300 0.062 0.000 1.058 4 M CA -0.111 55.215 55.300 0.043 0.000 0.991 4 M CB 0.986 33.602 32.600 0.026 0.000 1.474 4 M HN 0.610 nan 8.290 nan 0.000 0.419 5 T N 3.376 117.970 114.554 0.065 0.000 2.837 5 T HA 0.514 4.864 4.350 -0.000 0.000 0.285 5 T C -0.208 174.546 174.700 0.091 0.000 0.984 5 T CA -0.522 61.620 62.100 0.070 0.000 1.049 5 T CB 1.814 70.716 68.868 0.057 0.000 0.947 5 T HN 0.562 nan 8.240 nan 0.000 0.472 6 Q N 1.800 121.659 119.800 0.098 0.000 2.331 6 Q HA 0.572 4.911 4.340 -0.000 0.000 0.272 6 Q C -1.461 174.603 176.000 0.106 0.000 1.062 6 Q CA -0.753 55.130 55.803 0.132 0.000 0.806 6 Q CB 1.679 30.513 28.738 0.159 0.000 1.312 6 Q HN 0.832 nan 8.270 nan 0.000 0.431 7 T N 1.195 115.815 114.554 0.110 0.000 2.912 7 T HA 0.605 4.954 4.350 -0.000 0.000 0.299 7 T C -2.767 171.974 174.700 0.068 0.000 1.052 7 T CA -1.693 60.451 62.100 0.073 0.000 0.996 7 T CB 1.622 70.525 68.868 0.057 0.000 1.070 7 T HN 0.340 nan 8.240 nan 0.000 0.465 8 P HA 0.381 nan 4.420 nan 0.000 0.274 8 P C 0.496 177.814 177.300 0.030 0.000 1.260 8 P CA -0.731 62.386 63.100 0.029 0.000 0.793 8 P CB 0.678 32.387 31.700 0.016 0.000 1.048 9 L N -1.358 119.875 121.223 0.017 0.000 2.307 9 L HA 0.120 4.460 4.340 -0.000 0.000 0.211 9 L C 1.080 177.946 176.870 -0.005 0.000 1.099 9 L CA 1.193 56.036 54.840 0.005 0.000 0.816 9 L CB -0.089 41.968 42.059 -0.004 0.000 0.952 9 L HN 0.308 nan 8.230 nan 0.000 0.455 10 S N -0.358 115.341 115.700 -0.001 0.000 2.546 10 S HA 0.576 5.046 4.470 -0.000 0.000 0.272 10 S C -1.520 173.091 174.600 0.020 0.000 1.140 10 S CA -0.559 57.645 58.200 0.006 0.000 0.920 10 S CB 1.570 64.763 63.200 -0.012 0.000 1.083 10 S HN -0.004 nan 8.310 nan 0.000 0.476 11 L N 6.783 128.024 121.223 0.030 0.000 2.388 11 L HA 0.657 4.997 4.340 -0.000 0.000 0.267 11 L C -2.581 174.319 176.870 0.051 0.000 0.995 11 L CA -1.591 53.264 54.840 0.025 0.000 0.864 11 L CB 1.987 44.043 42.059 -0.006 0.000 1.216 11 L HN 0.387 nan 8.230 nan 0.000 0.430 12 P HA 0.295 nan 4.420 nan 0.000 0.287 12 P C -1.074 176.264 177.300 0.064 0.000 1.281 12 P CA -0.159 63.003 63.100 0.103 0.000 0.781 12 P CB 1.597 33.398 31.700 0.169 0.000 0.903 13 V N 0.605 120.551 119.914 0.052 0.000 2.962 13 V HA 0.646 4.766 4.120 -0.000 0.000 0.313 13 V C -0.149 175.955 176.094 0.017 0.000 1.099 13 V CA -0.922 61.392 62.300 0.023 0.000 0.971 13 V CB 1.838 33.663 31.823 0.003 0.000 1.028 13 V HN 0.418 nan 8.190 nan 0.000 0.430 14 S N 3.067 118.769 115.700 0.003 0.000 2.616 14 S HA 0.658 5.128 4.470 -0.000 0.000 0.277 14 S C -0.057 174.537 174.600 -0.010 0.000 1.234 14 S CA -0.663 57.534 58.200 -0.006 0.000 1.028 14 S CB 1.087 64.280 63.200 -0.011 0.000 0.988 14 S HN 0.724 nan 8.310 nan 0.000 0.522 15 L N 2.027 123.243 121.223 -0.011 0.000 2.490 15 L HA 0.333 4.673 4.340 -0.000 0.000 0.274 15 L C 1.516 178.374 176.870 -0.020 0.000 1.201 15 L CA 0.552 55.384 54.840 -0.013 0.000 0.869 15 L CB -0.283 41.770 42.059 -0.010 0.000 1.123 15 L HN 1.099 nan 8.230 nan 0.000 0.484 16 G N 1.452 110.235 108.800 -0.028 0.000 2.213 16 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.226 16 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.226 16 G C 0.028 174.904 174.900 -0.040 0.000 0.992 16 G CA -0.345 44.735 45.100 -0.033 0.000 0.632 16 G HN 0.591 nan 8.290 nan 0.000 0.511 17 D N 0.745 121.122 120.400 -0.039 0.000 2.354 17 D HA 0.465 5.105 4.640 -0.000 0.000 0.247 17 D C 0.625 176.887 176.300 -0.063 0.000 1.138 17 D CA -0.129 53.846 54.000 -0.043 0.000 0.958 17 D CB 0.546 41.327 40.800 -0.031 0.000 1.144 17 D HN 0.190 nan 8.370 nan 0.000 0.458 18 Q N -0.184 119.579 119.800 -0.062 0.000 2.340 18 Q HA 0.525 4.865 4.340 -0.000 0.000 0.249 18 Q C -1.021 174.928 176.000 -0.085 0.000 0.957 18 Q CA -0.190 55.566 55.803 -0.078 0.000 0.882 18 Q CB 1.429 30.130 28.738 -0.062 0.000 1.235 18 Q HN 0.507 nan 8.270 nan 0.000 0.439 19 A N 1.543 124.295 122.820 -0.113 0.000 2.539 19 A HA 0.747 5.067 4.320 -0.000 0.000 0.296 19 A C -1.286 176.211 177.584 -0.145 0.000 1.073 19 A CA -0.509 51.455 52.037 -0.122 0.000 0.700 19 A CB 1.862 20.774 19.000 -0.147 0.000 1.296 19 A HN 0.627 nan 8.150 nan 0.000 0.405 20 S N 0.226 115.845 115.700 -0.134 0.000 2.540 20 S HA 0.706 5.176 4.470 -0.000 0.000 0.275 20 S C -1.039 173.481 174.600 -0.133 0.000 1.123 20 S CA -0.314 57.804 58.200 -0.137 0.000 0.907 20 S CB 1.258 64.412 63.200 -0.078 0.000 1.081 20 S HN 0.588 nan 8.310 nan 0.000 0.476 21 I N 2.015 122.486 120.570 -0.166 0.000 2.498 21 I HA 0.428 4.597 4.170 -0.000 0.000 0.290 21 I C -0.345 175.821 176.117 0.082 0.000 1.032 21 I CA -0.375 60.882 61.300 -0.073 0.000 1.073 21 I CB 2.246 40.135 38.000 -0.184 0.000 1.251 21 I HN 0.520 nan 8.210 nan 0.000 0.426 22 S N 4.134 119.938 115.700 0.174 0.000 2.565 22 S HA 0.621 5.091 4.470 -0.000 0.000 0.290 22 S C -0.881 173.918 174.600 0.332 0.000 1.150 22 S CA -0.665 57.675 58.200 0.232 0.000 1.058 22 S CB 1.957 65.233 63.200 0.126 0.000 1.032 22 S HN 0.739 nan 8.310 nan 0.000 0.510 23 c N 3.023 121.835 118.600 0.353 0.000 2.811 23 c HA 0.689 5.259 4.570 -0.000 0.000 0.352 23 c C -1.220 173.022 174.090 0.252 0.000 1.098 23 c CA -0.513 55.978 56.329 0.270 0.000 1.295 23 c CB 0.626 43.258 42.510 0.202 0.000 1.758 23 c HN 1.044 nan 8.230 nan 0.000 0.488 24 R N 3.181 123.784 120.500 0.172 0.000 2.628 24 R HA 0.676 5.016 4.340 -0.000 0.000 0.288 24 R C -0.235 176.145 176.300 0.134 0.000 0.980 24 R CA -0.229 55.963 56.100 0.153 0.000 0.891 24 R CB 2.525 32.873 30.300 0.079 0.000 1.188 24 R HN 0.907 nan 8.270 nan 0.000 0.450 25 S N -0.062 115.734 115.700 0.161 0.000 2.693 25 S HA 0.155 4.625 4.470 -0.000 0.000 0.276 25 S C 0.965 175.599 174.600 0.056 0.000 1.192 25 S CA -0.651 57.613 58.200 0.107 0.000 0.994 25 S CB 1.697 64.987 63.200 0.150 0.000 1.012 25 S HN 0.673 nan 8.310 nan 0.000 0.550 26 S N -0.123 115.585 115.700 0.014 0.000 2.528 26 S HA 0.147 4.617 4.470 -0.000 0.000 0.219 26 S C 0.874 175.454 174.600 -0.033 0.000 0.985 26 S CA 0.328 58.523 58.200 -0.009 0.000 0.914 26 S CB -0.374 62.814 63.200 -0.021 0.000 0.776 26 S HN 0.705 nan 8.310 nan 0.000 0.526 27 S N 1.353 117.069 115.700 0.028 0.000 2.456 27 S HA 0.085 4.555 4.470 -0.000 0.000 0.282 27 S C 0.945 175.565 174.600 0.033 0.000 1.057 27 S CA -0.043 58.172 58.200 0.026 0.000 1.321 27 S CB -0.304 62.906 63.200 0.017 0.000 1.117 27 S HN 0.635 nan 8.310 nan 0.000 0.584 28 N N 2.175 120.908 118.700 0.056 0.000 2.370 28 N HA 0.218 4.958 4.740 -0.000 0.000 0.198 28 N C 1.115 176.646 175.510 0.035 0.000 1.156 28 N CA 0.943 54.026 53.050 0.055 0.000 0.839 28 N CB 0.050 38.589 38.487 0.087 0.000 0.989 28 N HN 0.552 nan 8.380 nan 0.000 0.468 29 G N -0.240 108.571 108.800 0.019 0.000 2.175 29 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.244 29 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.244 29 G C -0.428 174.439 174.900 -0.055 0.000 0.982 29 G CA -0.240 44.855 45.100 -0.009 0.000 0.641 29 G HN 0.483 nan 8.290 nan 0.000 0.527 30 N N 0.305 118.940 118.700 -0.108 0.000 2.417 30 N HA 0.550 5.290 4.740 -0.000 0.000 0.300 30 N C -0.749 174.576 175.510 -0.309 0.000 1.102 30 N CA -0.062 52.796 53.050 -0.320 0.000 0.886 30 N CB 1.478 39.517 38.487 -0.748 0.000 1.203 30 N HN 0.041 nan 8.380 nan 0.000 0.496 31 T N 2.140 116.528 114.554 -0.276 0.000 2.801 31 T HA 0.255 4.605 4.350 -0.000 0.000 0.306 31 T C -0.398 174.160 174.700 -0.236 0.000 1.020 31 T CA -0.234 61.791 62.100 -0.124 0.000 0.948 31 T CB -0.318 68.567 68.868 0.029 0.000 0.962 31 T HN 0.238 nan 8.240 nan 0.000 0.465 32 Y N 3.765 124.011 120.300 -0.089 0.000 2.714 32 Y HA 0.467 5.017 4.550 -0.000 0.000 0.333 32 Y C 0.044 175.826 175.900 -0.197 0.000 1.220 32 Y CA -0.808 57.224 58.100 -0.113 0.000 1.513 32 Y CB 0.147 38.548 38.460 -0.099 0.000 1.435 32 Y HN 0.470 nan 8.280 nan 0.000 0.489 33 L N 3.793 124.901 121.223 -0.193 0.000 2.343 33 L HA 0.565 4.905 4.340 -0.000 0.000 0.278 33 L C -1.184 175.506 176.870 -0.300 0.000 0.996 33 L CA -0.410 54.197 54.840 -0.388 0.000 0.831 33 L CB 0.671 42.204 42.059 -0.877 0.000 1.232 33 L HN 0.393 nan 8.230 nan 0.000 0.413 34 N N 3.433 121.964 118.700 -0.282 0.000 2.432 34 N HA 0.497 5.236 4.740 -0.000 0.000 0.292 34 N C -1.694 173.629 175.510 -0.312 0.000 1.193 34 N CA -0.339 52.578 53.050 -0.221 0.000 0.878 34 N CB 1.465 39.833 38.487 -0.198 0.000 1.252 34 N HN 0.490 nan 8.380 nan 0.000 0.520 35 W N 0.198 121.369 121.300 -0.216 0.000 2.883 35 W HA 0.455 5.115 4.660 -0.000 0.000 0.335 35 W C -0.983 175.443 176.519 -0.155 0.000 1.083 35 W CA -0.452 56.872 57.345 -0.035 0.000 1.233 35 W CB 1.092 30.582 29.460 0.051 0.000 1.412 35 W HN 0.363 nan 8.180 nan 0.000 0.490 36 Y N 2.363 122.925 120.300 0.435 0.000 2.576 36 Y HA 0.703 5.253 4.550 -0.000 0.000 0.346 36 Y C -0.703 175.327 175.900 0.216 0.000 1.018 36 Y CA -1.479 56.779 58.100 0.262 0.000 1.050 36 Y CB 1.701 40.288 38.460 0.211 0.000 1.280 36 Y HN 0.193 nan 8.280 nan 0.000 0.474 37 L N 2.174 123.493 121.223 0.161 0.000 2.381 37 L HA 0.551 4.891 4.340 -0.000 0.000 0.274 37 L C -1.102 175.777 176.870 0.015 0.000 0.988 37 L CA -0.544 54.190 54.840 -0.177 0.000 0.824 37 L CB 1.969 43.735 42.059 -0.487 0.000 1.263 37 L HN 0.731 nan 8.230 nan 0.000 0.410 38 Q N 4.716 124.562 119.800 0.077 0.000 2.394 38 Q HA 0.379 4.719 4.340 -0.000 0.000 0.259 38 Q C -0.783 175.235 176.000 0.031 0.000 1.021 38 Q CA -0.582 55.282 55.803 0.103 0.000 0.805 38 Q CB 1.042 29.919 28.738 0.233 0.000 1.226 38 Q HN 0.701 nan 8.270 nan 0.000 0.476 39 K N 1.177 121.581 120.400 0.007 0.000 2.132 39 K HA 0.322 4.642 4.320 -0.000 0.000 0.240 39 K C -0.204 176.412 176.600 0.027 0.000 1.036 39 K CA 0.085 56.379 56.287 0.010 0.000 0.888 39 K CB 0.496 33.005 32.500 0.015 0.000 1.071 39 K HN 0.773 nan 8.250 nan 0.000 0.502 40 A N 0.853 123.689 122.820 0.028 0.000 2.532 40 A HA 0.158 4.478 4.320 -0.000 0.000 0.269 40 A C 1.033 178.632 177.584 0.025 0.000 1.079 40 A CA 1.024 53.078 52.037 0.028 0.000 0.800 40 A CB -1.517 17.498 19.000 0.025 0.000 1.000 40 A HN 0.893 nan 8.150 nan 0.000 0.522 41 G N 2.046 110.862 108.800 0.027 0.000 2.258 41 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.274 41 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.274 41 G C 0.199 175.107 174.900 0.014 0.000 1.021 41 G CA 1.048 46.160 45.100 0.020 0.000 0.798 41 G HN 0.945 nan 8.290 nan 0.000 0.507 42 Q N -0.714 119.096 119.800 0.016 0.000 2.427 42 Q HA 0.668 5.008 4.340 -0.000 0.000 0.232 42 Q C 0.392 176.394 176.000 0.003 0.000 1.018 42 Q CA -0.600 55.209 55.803 0.011 0.000 0.965 42 Q CB 1.046 29.794 28.738 0.017 0.000 1.232 42 Q HN 0.240 nan 8.270 nan 0.000 0.510 43 S N 1.269 116.967 115.700 -0.003 0.000 2.617 43 S HA 0.309 4.779 4.470 -0.000 0.000 0.269 43 S C -2.288 172.307 174.600 -0.009 0.000 1.292 43 S CA -0.998 57.189 58.200 -0.022 0.000 1.010 43 S CB 0.421 63.608 63.200 -0.022 0.000 0.944 43 S HN 0.313 nan 8.310 nan 0.000 0.536 44 P HA 0.183 nan 4.420 nan 0.000 0.267 44 P C -0.888 176.467 177.300 0.091 0.000 1.201 44 P CA 0.086 63.190 63.100 0.006 0.000 0.775 44 P CB 0.361 31.953 31.700 -0.180 0.000 0.854 45 K N 1.483 121.993 120.400 0.184 0.000 2.507 45 K HA 0.391 4.711 4.320 -0.000 0.000 0.251 45 K C -1.082 175.633 176.600 0.192 0.000 0.943 45 K CA -0.913 55.468 56.287 0.157 0.000 0.794 45 K CB 1.366 33.914 32.500 0.080 0.000 1.188 45 K HN 0.241 nan 8.250 nan 0.000 0.428 46 L N 4.653 125.917 121.223 0.067 0.000 2.416 46 L HA 0.193 4.533 4.340 -0.000 0.000 0.272 46 L C -0.107 176.709 176.870 -0.091 0.000 1.161 46 L CA 0.646 55.323 54.840 -0.271 0.000 0.845 46 L CB 0.328 42.065 42.059 -0.537 0.000 1.119 46 L HN 0.787 nan 8.230 nan 0.000 0.464 47 L N 4.433 125.596 121.223 -0.100 0.000 2.614 47 L HA 0.397 4.736 4.340 -0.000 0.000 0.185 47 L C 0.022 176.939 176.870 0.079 0.000 1.098 47 L CA -0.103 54.718 54.840 -0.030 0.000 0.852 47 L CB 0.108 42.064 42.059 -0.172 0.000 1.213 47 L HN 0.421 nan 8.230 nan 0.000 0.491 48 I N -0.458 120.160 120.570 0.080 0.000 2.730 48 I HA 0.314 4.484 4.170 -0.000 0.000 0.298 48 I C -1.238 174.942 176.117 0.104 0.000 1.089 48 I CA -0.846 60.523 61.300 0.115 0.000 1.041 48 I CB 2.422 40.518 38.000 0.161 0.000 1.235 48 I HN -0.009 nan 8.210 nan 0.000 0.423 49 Y N 1.809 122.107 120.300 -0.004 0.000 2.602 49 Y HA 0.555 5.105 4.550 -0.000 0.000 0.342 49 Y C -0.255 175.634 175.900 -0.018 0.000 1.029 49 Y CA -2.064 56.005 58.100 -0.051 0.000 1.080 49 Y CB 0.816 39.242 38.460 -0.056 0.000 1.284 49 Y HN 0.426 nan 8.280 nan 0.000 0.485 50 K N 2.276 122.703 120.400 0.045 0.000 3.834 50 K HA -0.238 4.081 4.320 -0.000 0.000 0.276 50 K C 0.905 177.425 176.600 -0.134 0.000 0.850 50 K CA 0.994 57.231 56.287 -0.083 0.000 0.704 50 K CB -1.323 31.145 32.500 -0.055 0.000 1.644 50 K HN 1.572 nan 8.250 nan 0.000 0.440 51 V N -2.781 117.073 119.914 -0.100 0.000 0.473 51 V HA -0.458 3.662 4.120 -0.000 0.000 0.090 51 V C 1.119 177.255 176.094 0.069 0.000 2.527 51 V CA 2.900 65.195 62.300 -0.007 0.000 3.696 51 V CB -1.491 30.389 31.823 0.096 0.000 0.997 51 V HN 0.951 nan 8.190 nan 0.000 1.032 52 S N -0.533 115.153 115.700 -0.024 0.000 2.733 52 S HA 0.389 4.859 4.470 -0.000 0.000 0.247 52 S C 0.271 174.798 174.600 -0.122 0.000 1.043 52 S CA 0.190 58.376 58.200 -0.025 0.000 1.066 52 S CB -0.272 62.926 63.200 -0.002 0.000 1.045 52 S HN 0.821 nan 8.310 nan 0.000 0.586 53 N N 2.920 121.439 118.700 -0.301 0.000 2.406 53 N HA 0.233 4.973 4.740 -0.000 0.000 0.251 53 N C -0.564 174.727 175.510 -0.366 0.000 1.069 53 N CA -0.132 52.616 53.050 -0.503 0.000 0.947 53 N CB 0.902 38.682 38.487 -1.177 0.000 1.111 53 N HN 0.329 nan 8.380 nan 0.000 0.497 54 R N 1.567 122.003 120.500 -0.106 0.000 2.522 54 R HA 0.054 4.394 4.340 -0.000 0.000 0.284 54 R C 0.083 176.509 176.300 0.211 0.000 1.032 54 R CA 0.092 56.225 56.100 0.055 0.000 1.049 54 R CB 0.379 30.712 30.300 0.055 0.000 0.956 54 R HN 0.393 nan 8.270 nan 0.000 0.422 55 F N 1.048 121.078 119.950 0.132 0.000 2.368 55 F HA 0.172 4.699 4.527 -0.000 0.000 0.315 55 F C 0.187 176.046 175.800 0.099 0.000 1.145 55 F CA -0.458 57.658 58.000 0.194 0.000 1.095 55 F CB 1.055 40.148 39.000 0.155 0.000 1.286 55 F HN 0.404 nan 8.300 nan 0.000 0.530 56 S N 1.935 117.139 115.700 -0.826 0.000 2.544 56 S HA 0.361 4.831 4.470 -0.000 0.000 0.290 56 S C 0.924 175.325 174.600 -0.331 0.000 1.276 56 S CA 0.515 58.368 58.200 -0.577 0.000 1.075 56 S CB -0.075 62.689 63.200 -0.727 0.000 0.849 56 S HN 1.346 nan 8.310 nan 0.000 0.494 57 G N 1.822 110.537 108.800 -0.141 0.000 2.205 57 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.261 57 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.261 57 G C 0.159 175.067 174.900 0.014 0.000 0.980 57 G CA -0.009 45.061 45.100 -0.050 0.000 0.632 57 G HN 0.749 nan 8.290 nan 0.000 0.533 58 V N 4.094 124.028 119.914 0.034 0.000 2.508 58 V HA 0.365 4.485 4.120 -0.000 0.000 0.281 58 V C -0.680 175.497 176.094 0.138 0.000 1.041 58 V CA -0.888 61.460 62.300 0.081 0.000 1.016 58 V CB 1.069 32.927 31.823 0.058 0.000 0.984 58 V HN 0.306 nan 8.190 nan 0.000 0.478 59 P HA 0.078 nan 4.420 nan 0.000 0.272 59 P C 0.586 177.998 177.300 0.187 0.000 1.240 59 P CA -0.276 62.935 63.100 0.184 0.000 0.791 59 P CB 0.598 32.403 31.700 0.175 0.000 0.978 60 D N 1.940 122.398 120.400 0.097 0.000 2.280 60 D HA -0.230 4.410 4.640 -0.000 0.000 0.206 60 D C 1.273 177.595 176.300 0.038 0.000 0.988 60 D CA 1.375 55.411 54.000 0.059 0.000 0.886 60 D CB -0.304 40.511 40.800 0.026 0.000 0.914 60 D HN 0.415 nan 8.370 nan 0.000 0.473 61 R N -0.515 119.984 120.500 -0.001 0.000 2.115 61 R HA 0.020 4.360 4.340 -0.000 0.000 0.230 61 R C 0.469 176.658 176.300 -0.185 0.000 1.111 61 R CA 0.381 56.393 56.100 -0.147 0.000 0.976 61 R CB -0.256 29.850 30.300 -0.324 0.000 0.870 61 R HN 0.164 nan 8.270 nan 0.000 0.445 62 F N 1.052 120.995 119.950 -0.012 0.000 2.410 62 F HA 0.156 4.683 4.527 -0.000 0.000 0.348 62 F C 0.549 176.323 175.800 -0.045 0.000 1.106 62 F CA -0.219 57.763 58.000 -0.029 0.000 1.163 62 F CB 1.342 40.351 39.000 0.015 0.000 1.129 62 F HN -0.092 nan 8.300 nan 0.000 0.516 63 S N 0.865 116.625 115.700 0.100 0.000 2.618 63 S HA 0.931 5.401 4.470 -0.000 0.000 0.277 63 S C -0.575 174.011 174.600 -0.022 0.000 1.138 63 S CA -1.008 57.214 58.200 0.036 0.000 0.844 63 S CB 1.755 64.962 63.200 0.011 0.000 1.127 63 S HN 0.873 nan 8.310 nan 0.000 0.474 64 G N -0.011 108.801 108.800 0.021 0.000 2.563 64 G HA2 0.792 4.751 3.960 -0.000 0.000 0.302 64 G HA3 0.792 4.751 3.960 -0.000 0.000 0.302 64 G C -0.780 174.199 174.900 0.132 0.000 1.301 64 G CA -0.388 44.759 45.100 0.078 0.000 0.965 64 G HN 1.547 nan 8.290 nan 0.000 0.480 65 S N -0.909 114.924 115.700 0.222 0.000 2.661 65 S HA 0.955 5.425 4.470 -0.000 0.000 0.268 65 S C 0.078 174.864 174.600 0.309 0.000 1.162 65 S CA 0.387 58.706 58.200 0.199 0.000 0.817 65 S CB 1.444 64.705 63.200 0.101 0.000 1.141 65 S HN 2.685 nan 8.310 nan 0.000 0.477 66 G N -0.007 108.896 108.800 0.172 0.000 2.318 66 G HA2 0.487 4.447 3.960 -0.000 0.000 0.367 66 G HA3 0.487 4.447 3.960 -0.000 0.000 0.367 66 G C -0.623 174.257 174.900 -0.033 0.000 1.260 66 G CA 0.361 45.450 45.100 -0.019 0.000 1.055 66 G HN 2.559 nan 8.290 nan 0.000 0.484 67 S N -2.146 113.318 115.700 -0.392 0.000 2.680 67 S HA 0.706 5.176 4.470 -0.000 0.000 0.284 67 S C 1.148 175.589 174.600 -0.264 0.000 1.055 67 S CA 0.657 58.795 58.200 -0.103 0.000 0.849 67 S CB 0.986 64.162 63.200 -0.040 0.000 1.068 67 S HN 3.018 nan 8.310 nan 0.000 0.453 68 G N 1.999 110.821 108.800 0.038 0.000 3.099 68 G HA2 -0.400 3.559 3.960 -0.000 0.000 0.331 68 G HA3 -0.400 3.559 3.960 -0.000 0.000 0.331 68 G C 0.896 175.862 174.900 0.109 0.000 1.216 68 G CA 2.009 47.145 45.100 0.059 0.000 0.977 68 G HN 2.165 nan 8.290 nan 0.000 0.600 69 T N -0.866 113.634 114.554 -0.091 0.000 3.010 69 T HA 0.478 4.828 4.350 -0.000 0.000 0.257 69 T C -0.160 174.429 174.700 -0.185 0.000 1.020 69 T CA 1.017 63.108 62.100 -0.015 0.000 0.938 69 T CB 0.562 69.428 68.868 -0.003 0.000 1.049 69 T HN 0.598 nan 8.240 nan 0.000 0.522 70 D N 0.660 120.638 120.400 -0.703 0.000 2.696 70 D HA 0.638 5.277 4.640 -0.000 0.000 0.251 70 D C -1.239 174.545 176.300 -0.861 0.000 1.188 70 D CA -0.437 53.255 54.000 -0.515 0.000 0.876 70 D CB 1.275 41.911 40.800 -0.274 0.000 1.334 70 D HN 0.119 nan 8.370 nan 0.000 0.540 71 F N 0.124 120.150 119.950 0.128 0.000 2.643 71 F HA 0.740 5.267 4.527 -0.000 0.000 0.314 71 F C -0.095 175.882 175.800 0.294 0.000 1.096 71 F CA -0.709 57.416 58.000 0.209 0.000 0.953 71 F CB 2.542 41.677 39.000 0.225 0.000 1.345 71 F HN 0.036 nan 8.300 nan 0.000 0.468 72 T N 2.231 117.074 114.554 0.482 0.000 2.952 72 T HA 0.551 4.901 4.350 -0.000 0.000 0.305 72 T C -1.866 172.842 174.700 0.012 0.000 1.064 72 T CA -0.480 61.767 62.100 0.245 0.000 1.008 72 T CB 2.012 70.939 68.868 0.097 0.000 1.078 72 T HN 0.501 nan 8.240 nan 0.000 0.459 73 L N 3.056 123.987 121.223 -0.486 0.000 2.313 73 L HA 0.783 5.122 4.340 -0.000 0.000 0.283 73 L C -1.079 175.537 176.870 -0.423 0.000 1.013 73 L CA -0.393 53.949 54.840 -0.829 0.000 0.816 73 L CB 0.771 41.869 42.059 -1.601 0.000 1.236 73 L HN 0.479 nan 8.230 nan 0.000 0.419 74 K N 5.596 125.848 120.400 -0.247 0.000 2.259 74 K HA 0.750 5.069 4.320 -0.000 0.000 0.252 74 K C -1.248 175.251 176.600 -0.168 0.000 0.936 74 K CA -0.220 55.962 56.287 -0.175 0.000 0.810 74 K CB 2.116 34.550 32.500 -0.109 0.000 1.143 74 K HN 0.520 nan 8.250 nan 0.000 0.427 75 I N 0.948 121.388 120.570 -0.216 0.000 2.545 75 I HA 0.177 4.347 4.170 -0.000 0.000 0.292 75 I C 0.700 176.682 176.117 -0.226 0.000 1.040 75 I CA -0.352 60.756 61.300 -0.321 0.000 1.068 75 I CB 2.365 40.138 38.000 -0.379 0.000 1.251 75 I HN 0.818 nan 8.210 nan 0.000 0.424 76 S N 4.152 119.719 115.700 -0.221 0.000 2.470 76 S HA 0.273 4.743 4.470 -0.000 0.000 0.222 76 S C 0.732 175.255 174.600 -0.128 0.000 1.024 76 S CA 0.003 58.117 58.200 -0.144 0.000 0.931 76 S CB 0.150 63.279 63.200 -0.117 0.000 0.791 76 S HN 0.639 nan 8.310 nan 0.000 0.513 77 R N 0.862 121.269 120.500 -0.155 0.000 2.569 77 R HA 0.444 4.784 4.340 -0.000 0.000 0.293 77 R C -1.797 174.425 176.300 -0.129 0.000 1.186 77 R CA -0.244 55.788 56.100 -0.113 0.000 0.956 77 R CB 2.019 32.266 30.300 -0.088 0.000 1.196 77 R HN 0.065 nan 8.270 nan 0.000 0.444 78 V N 3.528 123.381 119.914 -0.102 0.000 2.359 78 V HA 0.005 4.125 4.120 -0.000 0.000 0.248 78 V C 0.565 176.633 176.094 -0.044 0.000 1.091 78 V CA 0.364 62.616 62.300 -0.080 0.000 1.103 78 V CB -0.069 31.726 31.823 -0.046 0.000 1.176 78 V HN 0.624 nan 8.190 nan 0.000 0.488 79 E N 2.861 123.036 120.200 -0.043 0.000 2.392 79 E HA 0.403 4.753 4.350 -0.000 0.000 0.259 79 E C 1.390 178.003 176.600 0.020 0.000 1.108 79 E CA 0.396 56.790 56.400 -0.010 0.000 0.916 79 E CB 1.029 30.725 29.700 -0.007 0.000 0.989 79 E HN 0.629 nan 8.360 nan 0.000 0.432 80 A N 2.975 125.808 122.820 0.022 0.000 1.997 80 A HA -0.300 4.020 4.320 -0.000 0.000 0.221 80 A C 1.745 179.359 177.584 0.051 0.000 1.172 80 A CA 2.186 54.242 52.037 0.031 0.000 0.645 80 A CB -0.839 18.173 19.000 0.019 0.000 0.813 80 A HN 0.816 nan 8.150 nan 0.000 0.454 81 E N -0.557 119.678 120.200 0.058 0.000 2.333 81 E HA -0.210 4.140 4.350 -0.000 0.000 0.198 81 E C 0.371 177.042 176.600 0.119 0.000 1.007 81 E CA 1.244 57.691 56.400 0.078 0.000 0.845 81 E CB -0.364 29.383 29.700 0.080 0.000 0.766 81 E HN 0.560 nan 8.360 nan 0.000 0.507 82 D N 0.888 121.374 120.400 0.145 0.000 2.348 82 D HA 0.092 4.732 4.640 -0.000 0.000 0.211 82 D C 0.496 176.939 176.300 0.239 0.000 0.998 82 D CA 0.179 54.326 54.000 0.245 0.000 0.873 82 D CB 0.198 41.136 40.800 0.231 0.000 0.925 82 D HN 0.223 nan 8.370 nan 0.000 0.524 83 L N 1.067 122.382 121.223 0.153 0.000 2.433 83 L HA 0.379 4.719 4.340 -0.000 0.000 0.275 83 L C 1.122 178.061 176.870 0.115 0.000 1.128 83 L CA 0.117 55.043 54.840 0.143 0.000 0.875 83 L CB 0.595 42.710 42.059 0.092 0.000 1.171 83 L HN 0.016 nan 8.230 nan 0.000 0.463 84 G N 3.926 112.810 108.800 0.138 0.000 2.323 84 G HA2 0.302 4.262 3.960 -0.000 0.000 0.291 84 G HA3 0.302 4.262 3.960 -0.000 0.000 0.291 84 G C -1.516 173.428 174.900 0.074 0.000 1.278 84 G CA -0.875 44.261 45.100 0.061 0.000 0.860 84 G HN 0.335 nan 8.290 nan 0.000 0.504 85 I N 0.675 121.233 120.570 -0.019 0.000 2.354 85 I HA 0.452 4.622 4.170 -0.000 0.000 0.292 85 I C -1.030 174.993 176.117 -0.157 0.000 0.989 85 I CA -0.738 60.509 61.300 -0.088 0.000 1.188 85 I CB 1.435 39.263 38.000 -0.287 0.000 1.342 85 I HN 0.334 nan 8.210 nan 0.000 0.457 86 Y N 5.740 125.965 120.300 -0.126 0.000 2.342 86 Y HA 0.597 5.147 4.550 -0.000 0.000 0.334 86 Y C -0.369 175.545 175.900 0.023 0.000 1.067 86 Y CA -0.588 57.573 58.100 0.103 0.000 1.128 86 Y CB 0.992 39.576 38.460 0.206 0.000 1.200 86 Y HN 0.291 nan 8.280 nan 0.000 0.464 87 F N 1.144 121.393 119.950 0.497 0.000 2.598 87 F HA 0.703 5.230 4.527 -0.000 0.000 0.327 87 F C -0.314 175.680 175.800 0.323 0.000 1.057 87 F CA -1.588 56.635 58.000 0.372 0.000 0.957 87 F CB 1.235 40.410 39.000 0.292 0.000 1.278 87 F HN 0.501 nan 8.300 nan 0.000 0.484 88 c N -0.311 118.400 118.600 0.184 0.000 2.507 88 c HA 0.888 5.458 4.570 -0.000 0.000 0.319 88 c C -0.248 173.768 174.090 -0.123 0.000 1.208 88 c CA -0.908 55.202 56.329 -0.365 0.000 1.619 88 c CB 0.665 42.580 42.510 -0.992 0.000 2.230 88 c HN 0.867 nan 8.230 nan 0.000 0.492 89 S N 1.537 117.111 115.700 -0.209 0.000 2.568 89 S HA 0.807 5.277 4.470 -0.000 0.000 0.293 89 S C -1.041 173.373 174.600 -0.310 0.000 1.089 89 S CA -0.304 57.685 58.200 -0.351 0.000 0.945 89 S CB 1.714 64.621 63.200 -0.488 0.000 1.077 89 S HN 1.095 nan 8.310 nan 0.000 0.485 90 Q N 0.963 120.593 119.800 -0.284 0.000 2.342 90 Q HA 0.663 5.003 4.340 -0.000 0.000 0.267 90 Q C -0.238 175.667 176.000 -0.158 0.000 1.038 90 Q CA -0.558 55.139 55.803 -0.177 0.000 0.832 90 Q CB 1.270 29.962 28.738 -0.076 0.000 1.323 90 Q HN 0.577 nan 8.270 nan 0.000 0.448 91 T N -2.087 112.403 114.554 -0.107 0.000 3.231 91 T HA 0.195 4.544 4.350 -0.000 0.000 0.292 91 T C 0.496 175.075 174.700 -0.202 0.000 1.001 91 T CA 0.168 62.175 62.100 -0.155 0.000 0.920 91 T CB 0.073 68.831 68.868 -0.183 0.000 1.140 91 T HN 0.553 nan 8.240 nan 0.000 0.525 92 T N 1.460 115.945 114.554 -0.115 0.000 2.937 92 T HA 0.080 4.430 4.350 -0.000 0.000 0.260 92 T C 0.455 174.959 174.700 -0.326 0.000 1.051 92 T CA 0.763 62.737 62.100 -0.210 0.000 1.141 92 T CB -0.102 68.641 68.868 -0.210 0.000 0.879 92 T HN 0.566 nan 8.240 nan 0.000 0.459 93 H N -0.095 118.946 119.070 -0.048 0.000 2.621 93 H HA 0.562 5.118 4.556 -0.000 0.000 0.360 93 H C -0.717 174.577 175.328 -0.057 0.000 1.163 93 H CA -0.752 55.272 56.048 -0.039 0.000 1.194 93 H CB 1.633 31.384 29.762 -0.018 0.000 1.649 93 H HN -0.059 nan 8.280 nan 0.000 0.532 94 V N 3.907 123.864 119.914 0.072 0.000 2.644 94 V HA 0.159 4.279 4.120 -0.000 0.000 0.295 94 V C -1.458 174.649 176.094 0.022 0.000 1.053 94 V CA -1.299 61.010 62.300 0.016 0.000 0.987 94 V CB 1.262 33.084 31.823 -0.001 0.000 1.006 94 V HN 0.674 nan 8.190 nan 0.000 0.472 95 P HA 0.261 nan 4.420 nan 0.000 0.273 95 P C -2.834 174.450 177.300 -0.026 0.000 1.250 95 P CA -1.642 61.452 63.100 -0.011 0.000 0.793 95 P CB -0.125 31.574 31.700 -0.002 0.000 1.011 96 P HA 0.022 nan 4.420 nan 0.000 0.262 96 P C -0.091 177.139 177.300 -0.117 0.000 1.182 96 P CA 0.968 63.979 63.100 -0.148 0.000 0.761 96 P CB 0.048 31.622 31.700 -0.211 0.000 0.795 97 T N 0.062 114.503 114.554 -0.188 0.000 2.887 97 T HA 0.810 5.160 4.350 -0.000 0.000 0.292 97 T C -0.993 173.590 174.700 -0.195 0.000 1.087 97 T CA -0.681 61.393 62.100 -0.042 0.000 1.009 97 T CB 1.142 70.013 68.868 0.004 0.000 1.203 97 T HN 0.030 nan 8.240 nan 0.000 0.518 98 F N -0.791 119.148 119.950 -0.019 0.000 2.619 98 F HA 0.690 5.217 4.527 -0.000 0.000 0.308 98 F C 0.791 176.623 175.800 0.053 0.000 1.097 98 F CA -0.940 57.062 58.000 0.004 0.000 0.953 98 F CB 1.790 40.771 39.000 -0.033 0.000 1.287 98 F HN 1.052 nan 8.300 nan 0.000 0.446 99 G N 0.028 108.992 108.800 0.274 0.000 2.651 99 G HA2 0.410 4.370 3.960 -0.000 0.000 0.260 99 G HA3 0.410 4.370 3.960 -0.000 0.000 0.260 99 G C 0.891 175.963 174.900 0.285 0.000 1.216 99 G CA -0.157 45.070 45.100 0.211 0.000 0.913 99 G HN 0.984 nan 8.290 nan 0.000 0.535 100 G N -1.559 107.353 108.800 0.186 0.000 2.712 100 G HA2 0.487 4.447 3.960 -0.000 0.000 0.212 100 G HA3 0.487 4.447 3.960 -0.000 0.000 0.212 100 G C 0.926 175.867 174.900 0.068 0.000 1.142 100 G CA 0.908 46.101 45.100 0.155 0.000 0.789 100 G HN 1.961 nan 8.290 nan 0.000 0.535 101 G N -1.563 107.239 108.800 0.003 0.000 2.712 101 G HA2 0.121 4.081 3.960 -0.000 0.000 0.686 101 G HA3 0.121 4.081 3.960 -0.000 0.000 0.686 101 G C -0.562 174.278 174.900 -0.101 0.000 1.181 101 G CA -0.376 44.563 45.100 -0.269 0.000 0.762 101 G HN 0.553 nan 8.290 nan 0.000 0.641 102 T N 1.845 116.368 114.554 -0.052 0.000 2.912 102 T HA 0.449 4.799 4.350 -0.000 0.000 0.326 102 T C 0.324 175.056 174.700 0.052 0.000 1.080 102 T CA -0.511 61.604 62.100 0.025 0.000 1.000 102 T CB 1.212 70.123 68.868 0.073 0.000 1.008 102 T HN 0.752 nan 8.240 nan 0.000 0.473 103 K N 4.368 124.778 120.400 0.017 0.000 2.363 103 K HA 0.244 4.564 4.320 -0.000 0.000 0.289 103 K C -0.381 176.271 176.600 0.087 0.000 1.063 103 K CA -0.201 56.116 56.287 0.050 0.000 0.967 103 K CB -0.211 32.297 32.500 0.014 0.000 0.987 103 K HN 0.534 nan 8.250 nan 0.000 0.473 104 L N 5.241 126.551 121.223 0.146 0.000 2.367 104 L HA 0.235 4.574 4.340 -0.000 0.000 0.275 104 L C 0.249 177.191 176.870 0.119 0.000 1.129 104 L CA 0.049 54.964 54.840 0.125 0.000 0.839 104 L CB 0.640 42.807 42.059 0.179 0.000 1.133 104 L HN 0.823 nan 8.230 nan 0.000 0.453 105 E N 3.333 123.599 120.200 0.111 0.000 2.408 105 E HA 0.487 4.836 4.350 -0.000 0.000 0.275 105 E C -1.028 175.640 176.600 0.114 0.000 0.935 105 E CA -0.949 55.528 56.400 0.128 0.000 0.775 105 E CB 1.990 31.806 29.700 0.194 0.000 1.277 105 E HN 0.347 nan 8.360 nan 0.000 0.455 106 I N 1.951 122.576 120.570 0.092 0.000 2.471 106 I HA 0.103 4.273 4.170 -0.000 0.000 0.286 106 I C 0.527 176.683 176.117 0.064 0.000 1.079 106 I CA -0.270 61.060 61.300 0.049 0.000 1.398 106 I CB 0.675 38.676 38.000 0.001 0.000 1.403 106 I HN 0.469 nan 8.210 nan 0.000 0.530 107 K N 7.617 128.046 120.400 0.048 0.000 2.258 107 K HA 0.417 4.737 4.320 -0.000 0.000 0.264 107 K C -0.268 176.221 176.600 -0.185 0.000 1.007 107 K CA -0.166 56.148 56.287 0.046 0.000 0.941 107 K CB 0.803 33.342 32.500 0.065 0.000 0.966 107 K HN 0.756 nan 8.250 nan 0.000 0.480 108 R N 0.353 120.612 120.500 -0.403 0.000 2.921 108 R HA 0.496 4.836 4.340 -0.000 0.000 0.268 108 R C -1.753 174.372 176.300 -0.293 0.000 1.008 108 R CA -0.986 54.859 56.100 -0.425 0.000 0.876 108 R CB 0.364 30.309 30.300 -0.592 0.000 1.395 108 R HN 0.454 nan 8.270 nan 0.000 0.443 109 A N 1.070 123.791 122.820 -0.164 0.000 2.366 109 A HA 0.307 4.627 4.320 -0.000 0.000 0.272 109 A C -0.602 177.048 177.584 0.111 0.000 1.135 109 A CA -0.581 51.459 52.037 0.005 0.000 0.804 109 A CB -0.009 18.996 19.000 0.008 0.000 1.064 109 A HN 0.599 nan 8.150 nan 0.000 0.499 110 D N 1.355 121.915 120.400 0.266 0.000 2.525 110 D HA 0.307 4.947 4.640 -0.000 0.000 0.235 110 D C 0.395 176.863 176.300 0.281 0.000 1.137 110 D CA 1.173 55.403 54.000 0.382 0.000 0.868 110 D CB 0.722 41.696 40.800 0.290 0.000 1.180 110 D HN 0.652 nan 8.370 nan 0.000 0.465 111 A N 1.025 124.054 122.820 0.347 0.000 2.350 111 A HA 0.748 5.068 4.320 -0.000 0.000 0.318 111 A C -0.741 177.006 177.584 0.272 0.000 1.132 111 A CA -0.658 51.527 52.037 0.246 0.000 0.811 111 A CB 1.755 20.885 19.000 0.216 0.000 1.313 111 A HN 0.596 nan 8.150 nan 0.000 0.454 112 A N 1.721 124.654 122.820 0.187 0.000 2.342 112 A HA 0.812 5.132 4.320 -0.000 0.000 0.323 112 A C -2.650 174.985 177.584 0.085 0.000 1.125 112 A CA -1.838 50.292 52.037 0.154 0.000 0.785 112 A CB 0.447 19.524 19.000 0.128 0.000 1.221 112 A HN 0.639 nan 8.150 nan 0.000 0.463 113 P HA 0.073 nan 4.420 nan 0.000 0.266 113 P C -0.346 176.964 177.300 0.016 0.000 1.195 113 P CA 0.437 63.528 63.100 -0.014 0.000 0.768 113 P CB 0.415 31.981 31.700 -0.222 0.000 0.838 114 T N 2.611 117.197 114.554 0.052 0.000 3.400 114 T HA 0.230 4.580 4.350 -0.000 0.000 0.364 114 T C 0.458 175.194 174.700 0.061 0.000 1.636 114 T CA -0.430 61.701 62.100 0.053 0.000 1.211 114 T CB -0.340 68.570 68.868 0.069 0.000 1.180 114 T HN 0.117 nan 8.240 nan 0.000 0.730 115 V N 2.857 122.781 119.914 0.017 0.000 2.763 115 V HA 0.279 4.399 4.120 -0.000 0.000 0.306 115 V C 0.514 176.629 176.094 0.035 0.000 1.059 115 V CA 0.055 62.357 62.300 0.002 0.000 1.138 115 V CB 0.661 32.449 31.823 -0.058 0.000 0.940 115 V HN 0.831 nan 8.190 nan 0.000 0.489 116 S N 4.525 120.266 115.700 0.069 0.000 2.566 116 S HA 0.610 5.080 4.470 -0.000 0.000 0.273 116 S C -0.700 173.855 174.600 -0.075 0.000 1.157 116 S CA -0.461 57.737 58.200 -0.002 0.000 0.938 116 S CB 1.746 65.057 63.200 0.186 0.000 1.087 116 S HN 0.681 nan 8.310 nan 0.000 0.474 117 I N 2.437 122.842 120.570 -0.276 0.000 2.562 117 I HA 0.730 4.900 4.170 -0.000 0.000 0.301 117 I C -1.863 173.958 176.117 -0.493 0.000 1.003 117 I CA -1.114 60.106 61.300 -0.133 0.000 1.127 117 I CB 1.065 39.105 38.000 0.067 0.000 1.304 117 I HN 0.613 nan 8.210 nan 0.000 0.446 118 F N 6.250 126.140 119.950 -0.101 0.000 2.539 118 F HA 0.501 5.028 4.527 -0.000 0.000 0.318 118 F C -2.347 173.263 175.800 -0.316 0.000 1.135 118 F CA -2.048 55.832 58.000 -0.199 0.000 0.915 118 F CB 1.553 40.464 39.000 -0.147 0.000 1.176 118 F HN 0.242 nan 8.300 nan 0.000 0.440 119 P HA 0.143 nan 4.420 nan 0.000 0.271 119 P C -2.387 174.767 177.300 -0.242 0.000 1.218 119 P CA -0.947 61.842 63.100 -0.518 0.000 0.780 119 P CB -0.002 31.364 31.700 -0.556 0.000 0.901 120 P HA -0.051 nan 4.420 nan 0.000 0.267 120 P C -0.293 176.912 177.300 -0.159 0.000 1.201 120 P CA 0.297 63.228 63.100 -0.281 0.000 0.775 120 P CB 0.302 31.708 31.700 -0.491 0.000 0.854 121 S N 0.451 116.084 115.700 -0.113 0.000 2.601 121 S HA 0.149 4.619 4.470 -0.000 0.000 0.271 121 S C 1.603 176.173 174.600 -0.050 0.000 1.305 121 S CA -0.009 58.154 58.200 -0.061 0.000 1.022 121 S CB 0.441 63.611 63.200 -0.050 0.000 0.940 121 S HN 0.528 nan 8.310 nan 0.000 0.525 122 S N 2.249 117.936 115.700 -0.022 0.000 2.380 122 S HA -0.316 4.153 4.470 -0.000 0.000 0.229 122 S C 1.456 176.047 174.600 -0.015 0.000 1.050 122 S CA 1.845 60.041 58.200 -0.007 0.000 1.100 122 S CB -1.221 61.980 63.200 0.002 0.000 0.984 122 S HN 0.852 nan 8.310 nan 0.000 0.434 123 E N 1.381 121.570 120.200 -0.019 0.000 2.086 123 E HA -0.236 4.114 4.350 -0.000 0.000 0.200 123 E C 2.338 178.920 176.600 -0.030 0.000 1.012 123 E CA 1.757 58.145 56.400 -0.021 0.000 0.812 123 E CB -0.381 29.305 29.700 -0.023 0.000 0.743 123 E HN 0.751 nan 8.360 nan 0.000 0.453 124 Q N -0.021 119.751 119.800 -0.048 0.000 2.123 124 Q HA -0.089 4.250 4.340 -0.000 0.000 0.199 124 Q C 2.141 178.105 176.000 -0.060 0.000 0.966 124 Q CA 0.862 56.627 55.803 -0.063 0.000 0.845 124 Q CB 0.013 28.694 28.738 -0.094 0.000 0.907 124 Q HN 0.306 nan 8.270 nan 0.000 0.439 125 L N -0.168 121.020 121.223 -0.058 0.000 2.141 125 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 125 L C 2.331 179.197 176.870 -0.006 0.000 1.094 125 L CA 1.245 56.065 54.840 -0.032 0.000 0.763 125 L CB -0.382 41.672 42.059 -0.007 0.000 0.908 125 L HN 0.255 nan 8.230 nan 0.000 0.437 126 T N -1.442 113.108 114.554 -0.007 0.000 2.788 126 T HA -0.208 4.142 4.350 -0.000 0.000 0.268 126 T C 2.114 176.811 174.700 -0.006 0.000 1.044 126 T CA 1.622 63.721 62.100 -0.001 0.000 1.139 126 T CB -0.192 68.674 68.868 -0.003 0.000 0.867 126 T HN 0.345 nan 8.240 nan 0.000 0.454 127 S N 0.291 115.982 115.700 -0.016 0.000 2.400 127 S HA 0.048 4.517 4.470 -0.000 0.000 0.232 127 S C 1.719 176.311 174.600 -0.014 0.000 1.025 127 S CA 1.654 59.844 58.200 -0.017 0.000 0.993 127 S CB -0.630 62.554 63.200 -0.027 0.000 0.808 127 S HN 0.869 nan 8.310 nan 0.000 0.478 128 G N -0.907 107.885 108.800 -0.013 0.000 2.135 128 G HA2 0.087 4.047 3.960 -0.000 0.000 0.183 128 G HA3 0.087 4.047 3.960 -0.000 0.000 0.183 128 G C 0.208 175.099 174.900 -0.015 0.000 1.004 128 G CA -0.148 44.949 45.100 -0.005 0.000 0.677 128 G HN 1.150 nan 8.290 nan 0.000 0.512 129 G N -1.305 107.471 108.800 -0.040 0.000 2.672 129 G HA2 0.974 4.934 3.960 -0.000 0.000 0.292 129 G HA3 0.974 4.934 3.960 -0.000 0.000 0.292 129 G C -0.750 174.081 174.900 -0.115 0.000 1.375 129 G CA 0.069 45.132 45.100 -0.062 0.000 0.890 129 G HN 1.763 nan 8.290 nan 0.000 0.476 130 A N 0.400 123.126 122.820 -0.156 0.000 2.476 130 A HA 0.737 5.056 4.320 -0.000 0.000 0.280 130 A C -0.417 176.996 177.584 -0.285 0.000 1.081 130 A CA -0.429 51.436 52.037 -0.286 0.000 0.753 130 A CB 1.339 20.083 19.000 -0.427 0.000 1.248 130 A HN 0.835 nan 8.150 nan 0.000 0.424 131 S N 1.018 116.558 115.700 -0.266 0.000 2.442 131 S HA 0.536 5.006 4.470 -0.000 0.000 0.297 131 S C -0.201 174.245 174.600 -0.256 0.000 1.131 131 S CA -0.426 57.626 58.200 -0.247 0.000 1.092 131 S CB 1.349 64.442 63.200 -0.178 0.000 0.998 131 S HN 0.621 nan 8.310 nan 0.000 0.478 132 V N 4.867 124.620 119.914 -0.267 0.000 2.347 132 V HA 0.382 4.502 4.120 -0.000 0.000 0.280 132 V C -0.048 176.040 176.094 -0.011 0.000 1.021 132 V CA -0.505 61.733 62.300 -0.103 0.000 0.847 132 V CB 1.337 33.149 31.823 -0.020 0.000 0.990 132 V HN 0.661 nan 8.190 nan 0.000 0.444 133 V N 3.988 123.949 119.914 0.080 0.000 2.713 133 V HA 0.530 4.650 4.120 -0.000 0.000 0.307 133 V C -0.122 176.046 176.094 0.123 0.000 1.052 133 V CA -0.484 61.829 62.300 0.022 0.000 0.967 133 V CB 1.867 33.538 31.823 -0.253 0.000 1.019 133 V HN 0.960 nan 8.190 nan 0.000 0.459 134 c N 5.070 123.672 118.600 0.004 0.000 2.599 134 c HA 0.649 5.219 4.570 -0.000 0.000 0.354 134 c C -1.184 172.849 174.090 -0.094 0.000 1.092 134 c CA -0.710 55.610 56.329 -0.014 0.000 1.280 134 c CB -0.169 42.336 42.510 -0.009 0.000 1.829 134 c HN 0.653 nan 8.230 nan 0.000 0.454 135 F N 5.989 126.046 119.950 0.178 0.000 2.415 135 F HA 0.640 5.167 4.527 -0.000 0.000 0.348 135 F C 0.104 175.934 175.800 0.050 0.000 1.119 135 F CA -0.928 57.139 58.000 0.112 0.000 1.069 135 F CB 1.312 40.403 39.000 0.151 0.000 1.124 135 F HN 0.339 nan 8.300 nan 0.000 0.472 136 L N 4.566 125.905 121.223 0.193 0.000 2.387 136 L HA 0.399 4.739 4.340 -0.000 0.000 0.259 136 L C -0.493 176.496 176.870 0.199 0.000 1.050 136 L CA -0.406 54.474 54.840 0.066 0.000 0.922 136 L CB 0.105 42.057 42.059 -0.178 0.000 1.280 136 L HN 0.390 nan 8.230 nan 0.000 0.449 137 N N 2.248 121.058 118.700 0.185 0.000 2.444 137 N HA 0.211 4.951 4.740 -0.000 0.000 0.271 137 N C -0.029 175.580 175.510 0.164 0.000 1.069 137 N CA -0.271 52.869 53.050 0.150 0.000 0.965 137 N CB 0.769 39.306 38.487 0.083 0.000 1.092 137 N HN 0.419 nan 8.380 nan 0.000 0.476 138 N N 0.158 118.926 118.700 0.113 0.000 2.771 138 N HA -0.193 4.547 4.740 -0.000 0.000 0.249 138 N C -1.213 174.377 175.510 0.133 0.000 1.069 138 N CA 0.428 53.516 53.050 0.063 0.000 0.688 138 N CB -1.508 37.011 38.487 0.054 0.000 0.928 138 N HN 0.469 nan 8.380 nan 0.000 0.551 139 F N -1.462 118.509 119.950 0.035 0.000 2.450 139 F HA 0.809 5.336 4.527 -0.000 0.000 0.328 139 F C -0.018 175.909 175.800 0.211 0.000 1.068 139 F CA -1.373 56.618 58.000 -0.014 0.000 1.007 139 F CB 0.820 39.607 39.000 -0.354 0.000 1.251 139 F HN 0.035 nan 8.300 nan 0.000 0.492 140 Y N 2.131 122.588 120.300 0.262 0.000 2.479 140 Y HA 0.486 5.035 4.550 -0.000 0.000 0.338 140 Y C -2.814 173.363 175.900 0.463 0.000 1.055 140 Y CA -2.670 55.616 58.100 0.310 0.000 1.023 140 Y CB 2.264 40.846 38.460 0.203 0.000 1.287 140 Y HN 0.516 nan 8.280 nan 0.000 0.447 141 P HA -0.011 nan 4.420 nan 0.000 0.271 141 P C -0.410 176.956 177.300 0.111 0.000 1.238 141 P CA 0.096 62.962 63.100 -0.390 0.000 0.794 141 P CB 0.857 32.383 31.700 -0.291 0.000 0.959 142 K N -0.301 120.008 120.400 -0.152 0.000 2.486 142 K HA 0.018 4.338 4.320 -0.000 0.000 0.194 142 K C -0.214 176.647 176.600 0.436 0.000 1.033 142 K CA 0.492 56.803 56.287 0.040 0.000 1.004 142 K CB -0.334 31.683 32.500 -0.806 0.000 0.798 142 K HN 0.340 nan 8.250 nan 0.000 0.495 143 D N 2.395 122.944 120.400 0.248 0.000 2.342 143 D HA 0.141 4.781 4.640 -0.000 0.000 0.260 143 D C -0.271 176.235 176.300 0.343 0.000 1.278 143 D CA 0.274 54.412 54.000 0.231 0.000 0.910 143 D CB 0.954 41.802 40.800 0.080 0.000 1.079 143 D HN 0.230 nan 8.370 nan 0.000 0.496 144 I N 1.535 122.301 120.570 0.327 0.000 3.074 144 I HA 0.323 4.493 4.170 -0.000 0.000 0.310 144 I C -1.413 174.730 176.117 0.044 0.000 1.153 144 I CA -1.015 60.348 61.300 0.105 0.000 0.993 144 I CB 2.749 40.508 38.000 -0.400 0.000 1.237 144 I HN 0.093 nan 8.210 nan 0.000 0.443 145 N N 3.748 122.426 118.700 -0.037 0.000 2.558 145 N HA 0.422 5.162 4.740 -0.000 0.000 0.285 145 N C -1.916 173.547 175.510 -0.078 0.000 1.112 145 N CA -0.350 52.688 53.050 -0.020 0.000 0.857 145 N CB 1.687 40.175 38.487 0.000 0.000 1.376 145 N HN 0.243 nan 8.380 nan 0.000 0.526 146 V N 3.576 123.444 119.914 -0.078 0.000 2.439 146 V HA 0.451 4.571 4.120 -0.000 0.000 0.282 146 V C 0.122 176.174 176.094 -0.071 0.000 1.039 146 V CA -0.332 61.892 62.300 -0.127 0.000 0.913 146 V CB 1.278 33.025 31.823 -0.127 0.000 0.983 146 V HN 0.552 nan 8.190 nan 0.000 0.460 147 K N 3.123 123.439 120.400 -0.140 0.000 2.318 147 K HA 0.489 4.808 4.320 -0.000 0.000 0.249 147 K C -1.708 174.778 176.600 -0.191 0.000 0.942 147 K CA -0.634 55.611 56.287 -0.071 0.000 0.808 147 K CB 2.447 34.914 32.500 -0.055 0.000 1.189 147 K HN 0.595 nan 8.250 nan 0.000 0.428 148 W N 1.904 123.201 121.300 -0.004 0.000 2.587 148 W HA 0.391 5.051 4.660 -0.000 0.000 0.324 148 W C -0.315 176.199 176.519 -0.009 0.000 1.040 148 W CA -0.493 56.855 57.345 0.005 0.000 1.222 148 W CB 1.584 31.055 29.460 0.018 0.000 1.381 148 W HN 0.185 nan 8.180 nan 0.000 0.483 149 K N 4.225 124.742 120.400 0.195 0.000 2.397 149 K HA 0.619 4.939 4.320 -0.000 0.000 0.253 149 K C -1.011 175.622 176.600 0.054 0.000 0.932 149 K CA -0.752 55.585 56.287 0.083 0.000 0.795 149 K CB 2.043 34.542 32.500 -0.002 0.000 1.159 149 K HN 0.352 nan 8.250 nan 0.000 0.424 150 I N 2.545 123.095 120.570 -0.034 0.000 2.418 150 I HA 0.135 4.305 4.170 -0.000 0.000 0.287 150 I C -0.614 175.398 176.117 -0.175 0.000 1.008 150 I CA -0.658 60.515 61.300 -0.211 0.000 1.104 150 I CB 1.745 39.554 38.000 -0.318 0.000 1.264 150 I HN 0.640 nan 8.210 nan 0.000 0.438 151 D N 5.509 125.792 120.400 -0.195 0.000 2.701 151 D HA -0.207 4.433 4.640 -0.000 0.000 0.235 151 D C 1.159 177.427 176.300 -0.053 0.000 1.155 151 D CA 1.813 55.755 54.000 -0.096 0.000 0.649 151 D CB -0.821 39.981 40.800 0.004 0.000 1.050 151 D HN 1.136 nan 8.370 nan 0.000 0.425 152 G N -1.901 106.865 108.800 -0.057 0.000 2.363 152 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.238 152 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.238 152 G C 0.569 175.457 174.900 -0.021 0.000 1.062 152 G CA 0.438 45.517 45.100 -0.035 0.000 0.629 152 G HN 0.600 nan 8.290 nan 0.000 0.514 153 S N 1.152 116.843 115.700 -0.015 0.000 2.585 153 S HA 0.545 5.015 4.470 -0.000 0.000 0.277 153 S C 0.210 174.811 174.600 0.000 0.000 1.241 153 S CA -0.481 57.716 58.200 -0.004 0.000 1.041 153 S CB 2.059 65.261 63.200 0.004 0.000 0.987 153 S HN 0.519 nan 8.310 nan 0.000 0.512 154 E N 1.070 121.277 120.200 0.013 0.000 2.371 154 E HA 0.269 4.619 4.350 -0.000 0.000 0.257 154 E C -0.418 176.211 176.600 0.049 0.000 1.134 154 E CA -0.359 56.062 56.400 0.035 0.000 0.919 154 E CB 0.681 30.400 29.700 0.032 0.000 1.025 154 E HN 0.405 nan 8.360 nan 0.000 0.438 155 R N 1.342 121.899 120.500 0.096 0.000 2.575 155 R HA 0.179 4.518 4.340 -0.000 0.000 0.293 155 R C 0.128 176.490 176.300 0.103 0.000 0.983 155 R CA -0.224 55.929 56.100 0.088 0.000 0.887 155 R CB 1.138 31.499 30.300 0.102 0.000 1.184 155 R HN 0.456 nan 8.270 nan 0.000 0.445 156 Q N 1.847 121.674 119.800 0.045 0.000 2.620 156 Q HA 0.131 4.471 4.340 -0.000 0.000 0.232 156 Q C -0.278 175.721 176.000 -0.002 0.000 0.836 156 Q CA 0.209 56.032 55.803 0.034 0.000 0.938 156 Q CB 0.063 28.821 28.738 0.033 0.000 1.242 156 Q HN 0.649 nan 8.270 nan 0.000 0.624 157 N N 0.390 119.081 118.700 -0.015 0.000 2.427 157 N HA 0.229 4.968 4.740 -0.000 0.000 0.269 157 N C 0.496 175.970 175.510 -0.062 0.000 1.235 157 N CA 1.043 54.077 53.050 -0.027 0.000 0.934 157 N CB 0.147 38.623 38.487 -0.019 0.000 1.121 157 N HN 0.419 nan 8.380 nan 0.000 0.480 158 G N 1.754 110.512 108.800 -0.070 0.000 2.205 158 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.180 158 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.180 158 G C -0.299 174.505 174.900 -0.159 0.000 1.004 158 G CA -0.155 44.878 45.100 -0.113 0.000 0.670 158 G HN 0.514 nan 8.290 nan 0.000 0.496 159 V N 1.782 121.620 119.914 -0.127 0.000 2.389 159 V HA 0.597 4.717 4.120 -0.000 0.000 0.264 159 V C 0.457 176.540 176.094 -0.018 0.000 1.049 159 V CA -0.330 61.906 62.300 -0.108 0.000 0.932 159 V CB 1.332 33.157 31.823 0.003 0.000 1.011 159 V HN 0.411 nan 8.190 nan 0.000 0.475 160 L N 6.380 127.593 121.223 -0.016 0.000 2.265 160 L HA 0.598 4.938 4.340 -0.000 0.000 0.289 160 L C -0.226 176.690 176.870 0.076 0.000 1.033 160 L CA 0.261 55.117 54.840 0.027 0.000 0.814 160 L CB 0.851 42.915 42.059 0.008 0.000 1.203 160 L HN 0.569 nan 8.230 nan 0.000 0.423 161 N N 2.928 121.691 118.700 0.106 0.000 2.314 161 N HA 0.611 5.351 4.740 -0.000 0.000 0.304 161 N C -1.122 174.494 175.510 0.177 0.000 1.073 161 N CA -0.385 52.752 53.050 0.146 0.000 0.822 161 N CB 2.122 40.710 38.487 0.167 0.000 1.280 161 N HN 0.634 nan 8.380 nan 0.000 0.489 162 S N 0.776 116.598 115.700 0.203 0.000 2.776 162 S HA 0.749 5.219 4.470 -0.000 0.000 0.292 162 S C -2.123 172.691 174.600 0.356 0.000 1.187 162 S CA -0.560 57.791 58.200 0.251 0.000 0.834 162 S CB 1.262 64.569 63.200 0.177 0.000 1.199 162 S HN 0.504 nan 8.310 nan 0.000 0.514 163 W N 0.763 122.138 121.300 0.126 0.000 3.298 163 W HA 0.425 5.085 4.660 -0.000 0.000 0.302 163 W C -1.508 175.085 176.519 0.122 0.000 1.255 163 W CA -0.207 57.225 57.345 0.145 0.000 1.196 163 W CB 1.131 30.675 29.460 0.140 0.000 1.364 163 W HN 0.716 nan 8.180 nan 0.000 0.566 164 T N 2.878 117.782 114.554 0.583 0.000 2.934 164 T HA 0.243 4.593 4.350 -0.000 0.000 0.283 164 T C -0.345 174.607 174.700 0.420 0.000 1.005 164 T CA -0.078 62.241 62.100 0.364 0.000 1.041 164 T CB 1.524 70.518 68.868 0.210 0.000 1.042 164 T HN 0.258 nan 8.240 nan 0.000 0.505 165 D N 0.300 120.820 120.400 0.200 0.000 2.506 165 D HA 0.146 4.786 4.640 -0.000 0.000 0.272 165 D C 0.082 176.315 176.300 -0.112 0.000 1.214 165 D CA -0.499 53.587 54.000 0.143 0.000 1.067 165 D CB 0.733 41.580 40.800 0.077 0.000 1.117 165 D HN 0.331 nan 8.370 nan 0.000 0.578 166 Q N 0.853 120.473 119.800 -0.300 0.000 2.244 166 Q HA 0.021 4.361 4.340 -0.000 0.000 0.278 166 Q C -0.845 175.010 176.000 -0.241 0.000 1.093 166 Q CA 0.080 55.568 55.803 -0.526 0.000 0.916 166 Q CB 0.463 28.994 28.738 -0.346 0.000 1.159 166 Q HN 0.305 nan 8.270 nan 0.000 0.384 167 D N 1.449 121.716 120.400 -0.222 0.000 2.450 167 D HA -0.061 4.579 4.640 -0.000 0.000 0.247 167 D C -0.167 176.075 176.300 -0.096 0.000 1.162 167 D CA 0.079 54.008 54.000 -0.118 0.000 0.879 167 D CB 0.722 41.464 40.800 -0.097 0.000 1.163 167 D HN 0.398 nan 8.370 nan 0.000 0.472 168 S N 3.332 118.994 115.700 -0.063 0.000 4.175 168 S HA 0.183 4.653 4.470 -0.000 0.000 0.193 168 S C 0.469 175.043 174.600 -0.043 0.000 1.373 168 S CA -0.153 58.019 58.200 -0.047 0.000 0.908 168 S CB -0.047 63.135 63.200 -0.030 0.000 1.547 168 S HN 0.607 nan 8.310 nan 0.000 0.440 169 K N 0.405 120.774 120.400 -0.052 0.000 3.070 169 K HA 0.006 4.326 4.320 -0.000 0.000 0.218 169 K C -0.573 175.995 176.600 -0.053 0.000 2.314 169 K CA 0.582 56.842 56.287 -0.045 0.000 1.503 169 K CB -0.172 32.304 32.500 -0.039 0.000 2.593 169 K HN 0.522 nan 8.250 nan 0.000 0.546 170 D N 0.264 120.625 120.400 -0.065 0.000 2.563 170 D HA 0.181 4.821 4.640 -0.000 0.000 0.237 170 D C -0.295 175.946 176.300 -0.098 0.000 1.282 170 D CA -0.056 53.902 54.000 -0.070 0.000 0.816 170 D CB 0.874 41.644 40.800 -0.050 0.000 1.066 170 D HN -0.001 nan 8.370 nan 0.000 0.501 171 S N -0.432 115.197 115.700 -0.118 0.000 3.350 171 S HA -0.195 4.275 4.470 -0.000 0.000 0.341 171 S C 0.471 174.990 174.600 -0.136 0.000 1.176 171 S CA 1.386 59.497 58.200 -0.148 0.000 0.972 171 S CB -2.096 61.003 63.200 -0.168 0.000 0.953 171 S HN 0.816 nan 8.310 nan 0.000 0.565 172 T N -0.848 113.628 114.554 -0.129 0.000 2.895 172 T HA 0.715 5.065 4.350 -0.000 0.000 0.283 172 T C -0.231 174.320 174.700 -0.248 0.000 1.014 172 T CA -0.747 61.310 62.100 -0.072 0.000 1.037 172 T CB 1.068 69.934 68.868 -0.003 0.000 1.006 172 T HN 0.133 nan 8.240 nan 0.000 0.468 173 Y N 0.527 120.714 120.300 -0.188 0.000 2.374 173 Y HA 0.599 5.149 4.550 -0.000 0.000 0.322 173 Y C 0.879 176.465 175.900 -0.523 0.000 1.275 173 Y CA -0.557 57.383 58.100 -0.267 0.000 1.307 173 Y CB 1.621 39.945 38.460 -0.227 0.000 1.282 173 Y HN 0.753 nan 8.280 nan 0.000 0.509 174 S N 2.212 117.839 115.700 -0.123 0.000 2.536 174 S HA 0.706 5.176 4.470 -0.000 0.000 0.271 174 S C -1.050 173.468 174.600 -0.136 0.000 1.134 174 S CA -1.010 57.167 58.200 -0.037 0.000 0.897 174 S CB 1.521 64.734 63.200 0.023 0.000 1.094 174 S HN 0.622 nan 8.310 nan 0.000 0.473 175 M N 0.256 119.797 119.600 -0.099 0.000 2.593 175 M HA 0.858 5.338 4.480 -0.000 0.000 0.290 175 M C -0.940 175.354 176.300 -0.011 0.000 1.244 175 M CA -0.525 54.602 55.300 -0.288 0.000 0.857 175 M CB 2.227 34.270 32.600 -0.928 0.000 1.738 175 M HN 0.427 nan 8.290 nan 0.000 0.461 176 S N 0.650 116.391 115.700 0.067 0.000 2.526 176 S HA 0.789 5.258 4.470 -0.000 0.000 0.293 176 S C -1.473 173.195 174.600 0.114 0.000 1.092 176 S CA -0.494 57.804 58.200 0.163 0.000 0.980 176 S CB 1.947 65.313 63.200 0.276 0.000 1.048 176 S HN 0.808 nan 8.310 nan 0.000 0.483 177 S N 2.035 117.810 115.700 0.125 0.000 2.538 177 S HA 0.788 5.258 4.470 -0.000 0.000 0.288 177 S C -1.369 173.376 174.600 0.242 0.000 1.108 177 S CA -0.345 57.999 58.200 0.240 0.000 0.971 177 S CB 1.554 64.973 63.200 0.365 0.000 1.041 177 S HN 0.733 nan 8.310 nan 0.000 0.483 178 T N 4.079 118.706 114.554 0.122 0.000 2.921 178 T HA 0.513 4.863 4.350 -0.000 0.000 0.297 178 T C -1.544 172.961 174.700 -0.325 0.000 1.013 178 T CA -0.412 61.643 62.100 -0.074 0.000 0.990 178 T CB 1.304 70.132 68.868 -0.067 0.000 1.023 178 T HN 0.484 nan 8.240 nan 0.000 0.447 179 L N 3.427 124.257 121.223 -0.654 0.000 2.341 179 L HA 0.766 5.106 4.340 -0.000 0.000 0.278 179 L C -0.609 175.993 176.870 -0.445 0.000 1.005 179 L CA 0.040 54.417 54.840 -0.771 0.000 0.818 179 L CB 1.749 42.955 42.059 -1.422 0.000 1.259 179 L HN 0.679 nan 8.230 nan 0.000 0.418 180 T N 6.223 120.599 114.554 -0.296 0.000 2.847 180 T HA 0.739 5.089 4.350 -0.000 0.000 0.291 180 T C -0.711 173.901 174.700 -0.147 0.000 0.998 180 T CA -0.422 61.557 62.100 -0.202 0.000 0.967 180 T CB 0.965 69.746 68.868 -0.145 0.000 0.954 180 T HN 0.442 nan 8.240 nan 0.000 0.441 181 L N 0.001 121.151 121.223 -0.122 0.000 2.250 181 L HA 0.803 5.143 4.340 -0.000 0.000 0.252 181 L C 0.366 177.219 176.870 -0.029 0.000 1.054 181 L CA -1.227 53.581 54.840 -0.053 0.000 0.856 181 L CB -0.233 41.820 42.059 -0.010 0.000 1.443 181 L HN 0.379 nan 8.230 nan 0.000 0.427 182 T N -1.344 113.221 114.554 0.018 0.000 2.802 182 T HA 0.104 4.454 4.350 -0.000 0.000 0.305 182 T C 0.974 175.714 174.700 0.067 0.000 1.053 182 T CA -0.168 61.952 62.100 0.033 0.000 1.058 182 T CB 0.730 69.629 68.868 0.051 0.000 0.988 182 T HN 0.762 nan 8.240 nan 0.000 0.539 183 K N 0.552 120.987 120.400 0.059 0.000 2.001 183 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 183 K C 1.895 178.585 176.600 0.150 0.000 1.048 183 K CA 1.808 58.160 56.287 0.108 0.000 0.932 183 K CB -0.318 32.226 32.500 0.073 0.000 0.715 183 K HN 0.642 nan 8.250 nan 0.000 0.437 184 D N 0.546 121.007 120.400 0.101 0.000 2.157 184 D HA -0.248 4.392 4.640 -0.000 0.000 0.191 184 D C 1.791 178.168 176.300 0.128 0.000 1.004 184 D CA 1.839 55.896 54.000 0.095 0.000 0.854 184 D CB 0.046 40.885 40.800 0.065 0.000 0.936 184 D HN 0.445 nan 8.370 nan 0.000 0.446 185 E N -1.986 118.311 120.200 0.161 0.000 2.285 185 E HA -0.172 4.177 4.350 -0.000 0.000 0.194 185 E C 1.767 178.585 176.600 0.362 0.000 0.997 185 E CA 0.217 56.761 56.400 0.239 0.000 0.845 185 E CB -0.190 29.628 29.700 0.196 0.000 0.782 185 E HN 0.451 nan 8.360 nan 0.000 0.491 186 Y N 2.196 122.606 120.300 0.183 0.000 2.133 186 Y HA -0.150 4.399 4.550 -0.000 0.000 0.287 186 Y C 1.860 177.907 175.900 0.246 0.000 1.134 186 Y CA 2.113 60.347 58.100 0.223 0.000 1.133 186 Y CB -0.124 38.377 38.460 0.069 0.000 0.987 186 Y HN 0.059 nan 8.280 nan 0.000 0.502 187 E N 0.646 120.918 120.200 0.120 0.000 2.160 187 E HA -0.253 4.097 4.350 -0.000 0.000 0.195 187 E C 1.397 177.989 176.600 -0.014 0.000 0.991 187 E CA 1.564 57.975 56.400 0.018 0.000 0.810 187 E CB -0.485 29.251 29.700 0.061 0.000 0.742 187 E HN 0.632 nan 8.360 nan 0.000 0.466 188 R N 0.484 120.988 120.500 0.006 0.000 2.752 188 R HA 0.275 4.615 4.340 -0.000 0.000 0.279 188 R C -0.290 175.837 176.300 -0.288 0.000 1.212 188 R CA -0.009 56.023 56.100 -0.113 0.000 1.169 188 R CB -0.068 30.159 30.300 -0.122 0.000 1.286 188 R HN 0.109 nan 8.270 nan 0.000 0.564 189 H N -1.668 117.367 119.070 -0.058 0.000 2.990 189 H HA 0.364 4.920 4.556 -0.000 0.000 0.343 189 H C -0.401 174.803 175.328 -0.206 0.000 1.270 189 H CA -0.951 55.016 56.048 -0.134 0.000 1.118 189 H CB 1.813 31.500 29.762 -0.126 0.000 1.861 189 H HN -0.002 nan 8.280 nan 0.000 0.544 190 N N -0.504 118.063 118.700 -0.220 0.000 2.441 190 N HA -0.002 4.738 4.740 -0.000 0.000 0.257 190 N C -0.624 174.662 175.510 -0.372 0.000 1.058 190 N CA 0.489 53.401 53.050 -0.230 0.000 0.853 190 N CB 0.796 39.200 38.487 -0.138 0.000 1.694 190 N HN 0.489 nan 8.380 nan 0.000 0.542 191 S N 0.114 115.528 115.700 -0.475 0.000 2.475 191 S HA 0.628 5.098 4.470 -0.000 0.000 0.298 191 S C -1.198 172.971 174.600 -0.718 0.000 1.119 191 S CA -0.508 57.422 58.200 -0.449 0.000 1.085 191 S CB 1.310 64.359 63.200 -0.250 0.000 1.028 191 S HN 0.169 nan 8.310 nan 0.000 0.489 192 Y N 0.353 120.419 120.300 -0.390 0.000 2.391 192 Y HA 0.556 5.106 4.550 -0.000 0.000 0.341 192 Y C 0.069 175.872 175.900 -0.162 0.000 0.965 192 Y CA -0.672 57.272 58.100 -0.260 0.000 1.067 192 Y CB 2.694 40.878 38.460 -0.460 0.000 1.199 192 Y HN 0.721 nan 8.280 nan 0.000 0.450 193 T N 2.172 116.778 114.554 0.087 0.000 2.965 193 T HA 0.170 4.520 4.350 -0.000 0.000 0.306 193 T C -1.176 173.354 174.700 -0.283 0.000 0.991 193 T CA -0.512 61.546 62.100 -0.070 0.000 1.001 193 T CB 0.612 69.431 68.868 -0.081 0.000 0.984 193 T HN 0.759 nan 8.240 nan 0.000 0.446 194 c N 5.276 123.609 118.600 -0.446 0.000 2.322 194 c HA 0.601 5.171 4.570 -0.000 0.000 0.343 194 c C 0.426 174.251 174.090 -0.441 0.000 1.190 194 c CA -0.415 55.429 56.329 -0.808 0.000 1.704 194 c CB -1.697 40.406 42.510 -0.678 0.000 2.293 194 c HN 0.993 nan 8.230 nan 0.000 0.523 195 E N 5.150 125.106 120.200 -0.406 0.000 2.331 195 E HA 0.624 4.974 4.350 -0.000 0.000 0.243 195 E C -0.460 176.011 176.600 -0.215 0.000 0.925 195 E CA -0.319 55.938 56.400 -0.239 0.000 0.760 195 E CB 0.969 30.566 29.700 -0.172 0.000 1.254 195 E HN 0.795 nan 8.360 nan 0.000 0.419 196 A N 3.402 126.101 122.820 -0.202 0.000 2.388 196 A HA 0.571 4.891 4.320 -0.000 0.000 0.257 196 A C -0.073 177.439 177.584 -0.120 0.000 1.095 196 A CA -0.367 51.559 52.037 -0.185 0.000 0.791 196 A CB 0.633 19.511 19.000 -0.204 0.000 1.029 196 A HN 0.637 nan 8.150 nan 0.000 0.489 197 T N 2.445 116.939 114.554 -0.099 0.000 2.792 197 T HA 0.515 4.865 4.350 -0.000 0.000 0.280 197 T C -0.476 174.216 174.700 -0.012 0.000 0.990 197 T CA -0.190 61.880 62.100 -0.050 0.000 0.960 197 T CB 0.630 69.475 68.868 -0.040 0.000 0.939 197 T HN 0.750 nan 8.240 nan 0.000 0.439 198 H N 1.850 120.859 119.070 -0.103 0.000 2.797 198 H HA 0.342 4.898 4.556 -0.000 0.000 0.372 198 H C 0.795 176.103 175.328 -0.034 0.000 1.168 198 H CA -0.987 55.004 56.048 -0.095 0.000 1.163 198 H CB 1.800 31.499 29.762 -0.106 0.000 1.778 198 H HN 0.550 nan 8.280 nan 0.000 0.551 199 K N 0.796 120.855 120.400 -0.569 0.000 2.442 199 K HA -0.052 4.268 4.320 -0.000 0.000 0.198 199 K C 1.040 177.447 176.600 -0.321 0.000 1.042 199 K CA 1.963 58.014 56.287 -0.393 0.000 0.958 199 K CB -0.206 32.083 32.500 -0.351 0.000 0.766 199 K HN 0.510 nan 8.250 nan 0.000 0.474 200 T N -1.334 113.024 114.554 -0.328 0.000 3.023 200 T HA 0.021 4.371 4.350 -0.000 0.000 0.266 200 T C 0.373 175.077 174.700 0.006 0.000 1.093 200 T CA 0.391 62.467 62.100 -0.039 0.000 1.129 200 T CB -0.298 68.661 68.868 0.152 0.000 0.899 200 T HN 0.289 nan 8.240 nan 0.000 0.491 201 S N 0.982 116.686 115.700 0.005 0.000 2.557 201 S HA 0.421 4.891 4.470 -0.000 0.000 0.291 201 S C 0.931 175.525 174.600 -0.009 0.000 1.116 201 S CA -0.820 57.386 58.200 0.009 0.000 0.992 201 S CB 1.857 65.072 63.200 0.026 0.000 1.028 201 S HN 0.223 nan 8.310 nan 0.000 0.484 202 T N -0.096 114.452 114.554 -0.010 0.000 2.867 202 T HA -0.044 4.306 4.350 -0.000 0.000 0.268 202 T C 0.984 175.676 174.700 -0.013 0.000 1.057 202 T CA 0.953 63.045 62.100 -0.013 0.000 1.136 202 T CB -0.620 68.242 68.868 -0.009 0.000 0.874 202 T HN 0.799 nan 8.240 nan 0.000 0.466 203 S N 2.686 118.380 115.700 -0.010 0.000 2.448 203 S HA 0.440 4.910 4.470 -0.000 0.000 0.279 203 S C -2.834 171.756 174.600 -0.017 0.000 1.195 203 S CA -1.616 56.576 58.200 -0.012 0.000 1.051 203 S CB 0.638 63.834 63.200 -0.007 0.000 0.948 203 S HN 0.101 nan 8.310 nan 0.000 0.493 204 P HA 0.233 nan 4.420 nan 0.000 0.268 204 P C -0.776 176.498 177.300 -0.044 0.000 1.205 204 P CA -0.423 62.654 63.100 -0.039 0.000 0.771 204 P CB 0.272 31.943 31.700 -0.049 0.000 0.858 205 I N 2.945 123.482 120.570 -0.054 0.000 2.337 205 I HA 0.110 4.280 4.170 -0.000 0.000 0.291 205 I C -0.069 175.996 176.117 -0.087 0.000 1.046 205 I CA 0.107 61.371 61.300 -0.059 0.000 1.324 205 I CB 0.557 38.519 38.000 -0.064 0.000 1.409 205 I HN 0.006 nan 8.210 nan 0.000 0.494 206 V N 7.302 127.171 119.914 -0.075 0.000 2.326 206 V HA 0.389 4.509 4.120 -0.000 0.000 0.281 206 V C 0.148 176.198 176.094 -0.074 0.000 1.015 206 V CA -0.811 61.437 62.300 -0.087 0.000 0.823 206 V CB 1.040 32.822 31.823 -0.068 0.000 1.009 206 V HN 0.541 nan 8.190 nan 0.000 0.436 207 K N 2.569 122.915 120.400 -0.090 0.000 2.206 207 K HA 0.750 5.070 4.320 -0.000 0.000 0.264 207 K C -0.525 176.060 176.600 -0.026 0.000 0.967 207 K CA -0.231 56.026 56.287 -0.050 0.000 0.844 207 K CB 2.208 34.672 32.500 -0.059 0.000 1.099 207 K HN 0.628 nan 8.250 nan 0.000 0.441 208 S N 1.693 117.411 115.700 0.030 0.000 2.661 208 S HA 0.815 5.285 4.470 -0.000 0.000 0.285 208 S C -1.582 173.131 174.600 0.189 0.000 1.138 208 S CA -0.698 57.535 58.200 0.055 0.000 0.855 208 S CB 0.952 64.144 63.200 -0.014 0.000 1.136 208 S HN 0.514 nan 8.310 nan 0.000 0.484 209 F N 0.113 120.109 119.950 0.078 0.000 2.719 209 F HA 0.680 5.207 4.527 -0.000 0.000 0.309 209 F C -1.777 174.109 175.800 0.143 0.000 1.138 209 F CA -0.975 57.078 58.000 0.090 0.000 0.943 209 F CB 0.958 40.013 39.000 0.092 0.000 1.304 209 F HN 0.347 nan 8.300 nan 0.000 0.445 210 N N 2.079 120.868 118.700 0.147 0.000 2.399 210 N HA 0.269 5.009 4.740 -0.000 0.000 0.284 210 N C 0.512 176.156 175.510 0.223 0.000 1.025 210 N CA -0.757 52.316 53.050 0.038 0.000 0.885 210 N CB 2.371 40.870 38.487 0.020 0.000 1.339 210 N HN 0.789 nan 8.380 nan 0.000 0.487 211 R N 1.993 122.623 120.500 0.216 0.000 2.226 211 R HA -0.180 4.160 4.340 -0.000 0.000 0.246 211 R C -0.507 175.873 176.300 0.134 0.000 1.161 211 R CA 1.543 57.781 56.100 0.231 0.000 0.997 211 R CB -0.442 29.852 30.300 -0.010 0.000 0.870 211 R HN 0.811 nan 8.270 nan 0.000 0.465 212 N N -1.717 117.032 118.700 0.081 0.000 5.160 212 N HA 0.358 5.098 4.740 -0.000 0.000 0.154 212 N C -0.876 174.647 175.510 0.022 0.000 1.159 212 N CA 0.289 53.371 53.050 0.054 0.000 1.002 212 N CB -0.153 38.358 38.487 0.039 0.000 1.603 212 N HN 0.453 nan 8.380 nan 0.000 0.997 213 E N 0.000 120.211 120.200 0.019 0.000 2.725 213 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 213 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 213 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440