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 2bb3_1_A DATA FIRST_RESID -2 DATA SEQUENCE SGHXIWIVGS GTcRGQTTER AKEIIERAEV IYGSRRALEL AGVVDDSRAR DATA SEQUENCE ILRSFKGDEI RRIXEEGRER EVAVISTGDP XVAGLGRVLR EIAEDVEIKI DATA SEQUENCE EPAISSVQVA LARLKVDLSE VAVVDCXXXX FDAELTELLK YRHLLILADS DATA SEQUENCE HFPLERLGKR RVVLLENLcX EGERIREGNA DSIELESDYT IIFVEREV 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.628 174.600 0.046 0.000 1.055 -2 S CA 0.000 58.236 58.200 0.060 0.000 1.107 -2 S CB 0.000 63.228 63.200 0.046 0.000 0.593 -1 G N 0.443 109.260 108.800 0.028 0.000 3.015 -1 G HA2 0.647 4.612 3.960 0.008 0.000 0.281 -1 G HA3 0.647 4.612 3.960 0.008 0.000 0.281 -1 G C -1.122 173.793 174.900 0.026 0.000 1.386 -1 G CA -0.216 44.865 45.100 -0.031 0.000 0.959 -1 G HN 0.483 nan 8.290 nan 0.000 0.522 3 W N 2.928 124.253 121.300 0.041 0.000 2.627 3 W HA 0.801 5.463 4.660 0.003 0.000 0.339 3 W C -0.710 175.839 176.519 0.050 0.000 1.058 3 W CA -0.594 56.775 57.345 0.040 0.000 1.223 3 W CB 1.886 31.368 29.460 0.037 0.000 1.389 3 W HN 0.268 nan 8.180 nan 0.000 0.541 4 I N 4.606 125.381 120.570 0.341 0.000 2.411 4 I HA 0.301 4.476 4.170 0.008 0.000 0.284 4 I C -0.415 175.857 176.117 0.257 0.000 1.012 4 I CA -1.117 60.323 61.300 0.233 0.000 1.119 4 I CB 0.746 38.838 38.000 0.154 0.000 1.261 4 I HN 0.115 nan 8.210 nan 0.000 0.448 5 V N 2.933 122.966 119.914 0.198 0.000 2.628 5 V HA 0.880 5.005 4.120 0.008 0.000 0.306 5 V C 0.306 176.458 176.094 0.097 0.000 1.045 5 V CA -0.429 61.953 62.300 0.137 0.000 0.905 5 V CB 1.532 33.391 31.823 0.061 0.000 0.997 5 V HN 0.710 nan 8.190 nan 0.000 0.436 6 G N 2.186 111.031 108.800 0.075 0.000 2.444 6 G HA2 0.439 4.404 3.960 0.008 0.000 0.268 6 G HA3 0.439 4.404 3.960 0.008 0.000 0.268 6 G C 0.772 175.694 174.900 0.036 0.000 1.203 6 G CA 0.114 45.248 45.100 0.057 0.000 0.835 6 G HN 1.557 nan 8.290 nan 0.000 0.543 7 S N 0.639 116.359 115.700 0.033 0.000 2.524 7 S HA 0.463 4.938 4.470 0.008 0.000 0.216 7 S C 1.342 175.945 174.600 0.006 0.000 0.987 7 S CA 0.686 58.897 58.200 0.018 0.000 0.909 7 S CB -0.280 62.933 63.200 0.022 0.000 0.781 7 S HN 2.320 nan 8.310 nan 0.000 0.521 8 G N 0.246 109.051 108.800 0.009 0.000 2.660 8 G HA2 -0.114 3.851 3.960 0.008 0.000 0.247 8 G HA3 -0.114 3.851 3.960 0.008 0.000 0.247 8 G C 0.204 175.100 174.900 -0.008 0.000 1.328 8 G CA -0.081 45.020 45.100 0.000 0.000 0.884 8 G HN 0.336 nan 8.290 nan 0.000 0.531 9 T N -0.696 113.849 114.554 -0.015 0.000 3.058 9 T HA 0.275 4.630 4.350 0.008 0.000 0.247 9 T C 0.990 175.667 174.700 -0.039 0.000 0.987 9 T CA 1.398 63.482 62.100 -0.027 0.000 1.062 9 T CB 0.026 68.882 68.868 -0.021 0.000 1.048 9 T HN 0.900 nan 8.240 nan 0.000 0.468 10 c N 2.140 120.721 118.600 -0.031 0.000 2.407 10 c HA 0.670 5.245 4.570 0.008 0.000 0.366 10 c C 0.434 174.507 174.090 -0.029 0.000 1.213 10 c CA -1.516 54.793 56.329 -0.034 0.000 2.011 10 c CB 0.889 43.382 42.510 -0.029 0.000 2.306 10 c HN 0.317 nan 8.230 nan 0.000 0.527 11 R N 0.906 121.389 120.500 -0.029 0.000 2.537 11 R HA 0.390 4.735 4.340 0.008 0.000 0.280 11 R C 1.029 177.317 176.300 -0.021 0.000 1.058 11 R CA 0.878 56.964 56.100 -0.024 0.000 1.057 11 R CB -0.415 29.870 30.300 -0.024 0.000 0.973 11 R HN 1.355 nan 8.270 nan 0.000 0.438 12 G N 2.239 111.027 108.800 -0.019 0.000 2.212 12 G HA2 -0.275 3.690 3.960 0.008 0.000 0.255 12 G HA3 -0.275 3.690 3.960 0.008 0.000 0.255 12 G C 0.356 175.246 174.900 -0.017 0.000 1.062 12 G CA 0.158 45.247 45.100 -0.018 0.000 0.815 12 G HN 0.645 nan 8.290 nan 0.000 0.497 13 Q N -0.821 118.969 119.800 -0.016 0.000 2.149 13 Q HA 0.171 4.516 4.340 0.008 0.000 0.221 13 Q C 1.087 177.079 176.000 -0.013 0.000 0.807 13 Q CA 0.440 56.235 55.803 -0.014 0.000 1.000 13 Q CB 1.108 29.838 28.738 -0.013 0.000 1.157 13 Q HN 0.471 nan 8.270 nan 0.000 0.487 14 T N 1.179 115.724 114.554 -0.016 0.000 2.913 14 T HA 0.206 4.561 4.350 0.008 0.000 0.297 14 T C 0.320 175.006 174.700 -0.023 0.000 1.029 14 T CA -0.130 61.959 62.100 -0.019 0.000 1.104 14 T CB 1.001 69.856 68.868 -0.022 0.000 0.964 14 T HN 0.233 nan 8.240 nan 0.000 0.532 15 T N 1.924 116.461 114.554 -0.028 0.000 2.929 15 T HA 0.406 4.761 4.350 0.008 0.000 0.284 15 T C 1.214 175.886 174.700 -0.047 0.000 1.014 15 T CA -0.859 61.222 62.100 -0.032 0.000 1.051 15 T CB 1.213 70.064 68.868 -0.027 0.000 1.028 15 T HN 0.726 nan 8.240 nan 0.000 0.485 16 E N 0.652 120.827 120.200 -0.042 0.000 2.130 16 E HA -0.240 4.115 4.350 0.008 0.000 0.196 16 E C 2.149 178.705 176.600 -0.074 0.000 0.998 16 E CA 1.016 57.386 56.400 -0.050 0.000 0.806 16 E CB -0.073 29.605 29.700 -0.038 0.000 0.738 16 E HN 0.625 nan 8.360 nan 0.000 0.459 17 R N 0.532 120.981 120.500 -0.085 0.000 2.090 17 R HA -0.051 4.294 4.340 0.008 0.000 0.228 17 R C 2.342 178.523 176.300 -0.198 0.000 1.110 17 R CA 1.019 57.038 56.100 -0.136 0.000 0.973 17 R CB -0.124 30.102 30.300 -0.123 0.000 0.869 17 R HN 0.161 nan 8.270 nan 0.000 0.440 18 A N 1.332 124.061 122.820 -0.152 0.000 1.877 18 A HA -0.198 4.127 4.320 0.008 0.000 0.216 18 A C 1.907 179.406 177.584 -0.142 0.000 1.186 18 A CA 1.616 53.559 52.037 -0.155 0.000 0.620 18 A CB -0.308 18.642 19.000 -0.083 0.000 0.822 18 A HN 0.302 nan 8.150 nan 0.000 0.443 19 K N -0.260 120.078 120.400 -0.103 0.000 2.057 19 K HA -0.154 4.171 4.320 0.008 0.000 0.207 19 K C 1.959 178.499 176.600 -0.100 0.000 1.049 19 K CA 1.599 57.836 56.287 -0.084 0.000 0.931 19 K CB -0.201 32.262 32.500 -0.061 0.000 0.714 19 K HN 0.643 nan 8.250 nan 0.000 0.440 20 E N 0.878 121.006 120.200 -0.120 0.000 2.051 20 E HA -0.167 4.188 4.350 0.008 0.000 0.192 20 E C 2.086 178.590 176.600 -0.162 0.000 0.991 20 E CA 1.049 57.376 56.400 -0.121 0.000 0.799 20 E CB -0.166 29.462 29.700 -0.119 0.000 0.748 20 E HN 0.254 nan 8.360 nan 0.000 0.449 21 I N 1.068 121.481 120.570 -0.262 0.000 2.163 21 I HA -0.295 3.880 4.170 0.008 0.000 0.243 21 I C 2.387 178.390 176.117 -0.191 0.000 1.085 21 I CA 1.164 62.252 61.300 -0.354 0.000 1.347 21 I CB -0.211 37.393 38.000 -0.660 0.000 1.044 21 I HN 0.109 nan 8.210 nan 0.000 0.408 22 I N 0.209 120.694 120.570 -0.143 0.000 2.226 22 I HA -0.269 3.906 4.170 0.008 0.000 0.245 22 I C 2.660 178.743 176.117 -0.057 0.000 1.100 22 I CA 1.179 62.433 61.300 -0.077 0.000 1.374 22 I CB -0.463 37.502 38.000 -0.059 0.000 1.057 22 I HN 0.295 nan 8.210 nan 0.000 0.413 23 E N 1.253 121.415 120.200 -0.063 0.000 2.204 23 E HA -0.209 4.146 4.350 0.008 0.000 0.195 23 E C 2.117 178.693 176.600 -0.039 0.000 0.990 23 E CA 1.185 57.556 56.400 -0.047 0.000 0.821 23 E CB 0.127 29.798 29.700 -0.049 0.000 0.750 23 E HN 0.364 nan 8.360 nan 0.000 0.477 24 R N 0.110 120.583 120.500 -0.045 0.000 2.189 24 R HA 0.217 4.562 4.340 0.008 0.000 0.203 24 R C 0.957 177.252 176.300 -0.010 0.000 1.012 24 R CA 0.608 56.692 56.100 -0.027 0.000 1.015 24 R CB -0.602 29.680 30.300 -0.030 0.000 0.938 24 R HN 0.040 nan 8.270 nan 0.000 0.472 25 A N 1.657 124.471 122.820 -0.010 0.000 2.555 25 A HA -0.071 4.254 4.320 0.008 0.000 0.233 25 A C 0.853 178.440 177.584 0.005 0.000 1.060 25 A CA 0.321 52.367 52.037 0.015 0.000 0.759 25 A CB 0.322 19.334 19.000 0.019 0.000 0.995 25 A HN 0.286 nan 8.150 nan 0.000 0.506 26 E N 0.104 120.313 120.200 0.016 0.000 2.166 26 E HA 0.178 4.533 4.350 0.008 0.000 0.192 26 E C -0.002 176.588 176.600 -0.017 0.000 0.967 26 E CA 0.681 57.082 56.400 0.002 0.000 0.840 26 E CB 0.618 30.325 29.700 0.011 0.000 0.795 26 E HN 0.437 nan 8.360 nan 0.000 0.470 27 V N 1.275 121.182 119.914 -0.011 0.000 2.760 27 V HA 0.418 4.543 4.120 0.008 0.000 0.309 27 V C -1.675 174.369 176.094 -0.084 0.000 1.077 27 V CA -0.713 61.537 62.300 -0.083 0.000 0.910 27 V CB 1.700 33.475 31.823 -0.081 0.000 1.008 27 V HN 0.012 nan 8.190 nan 0.000 0.424 28 I N 7.161 127.620 120.570 -0.185 0.000 2.410 28 I HA 0.469 4.644 4.170 0.008 0.000 0.286 28 I C -1.239 174.750 176.117 -0.213 0.000 1.009 28 I CA -0.490 60.748 61.300 -0.102 0.000 1.111 28 I CB 1.639 39.607 38.000 -0.053 0.000 1.262 28 I HN 0.555 nan 8.210 nan 0.000 0.443 29 Y N 3.744 124.057 120.300 0.021 0.000 2.457 29 Y HA 0.839 5.394 4.550 0.008 0.000 0.333 29 Y C 0.784 176.705 175.900 0.036 0.000 1.119 29 Y CA -0.439 57.664 58.100 0.005 0.000 1.143 29 Y CB 2.249 40.693 38.460 -0.027 0.000 1.230 29 Y HN 0.644 nan 8.280 nan 0.000 0.469 30 G N 0.048 108.970 108.800 0.203 0.000 2.358 30 G HA2 0.343 4.308 3.960 0.008 0.000 0.301 30 G HA3 0.343 4.308 3.960 0.008 0.000 0.301 30 G C -1.249 173.798 174.900 0.245 0.000 1.539 30 G CA -0.816 44.421 45.100 0.228 0.000 0.893 30 G HN 0.772 nan 8.290 nan 0.000 0.636 31 S N 0.067 116.006 115.700 0.399 0.000 2.589 31 S HA 0.285 4.760 4.470 0.008 0.000 0.265 31 S C 1.563 176.271 174.600 0.181 0.000 1.342 31 S CA 0.389 58.798 58.200 0.348 0.000 1.005 31 S CB 1.660 65.058 63.200 0.330 0.000 0.909 31 S HN 0.913 nan 8.310 nan 0.000 0.555 32 R N 0.861 121.444 120.500 0.137 0.000 2.091 32 R HA -0.091 4.254 4.340 0.008 0.000 0.238 32 R C 2.614 178.952 176.300 0.064 0.000 1.136 32 R CA 1.548 57.699 56.100 0.084 0.000 0.959 32 R CB -0.268 30.073 30.300 0.067 0.000 0.856 32 R HN 0.748 nan 8.270 nan 0.000 0.437 33 R N -0.345 120.194 120.500 0.065 0.000 2.083 33 R HA -0.148 4.197 4.340 0.008 0.000 0.237 33 R C 2.299 178.616 176.300 0.028 0.000 1.137 33 R CA 1.598 57.713 56.100 0.026 0.000 0.951 33 R CB -0.379 29.927 30.300 0.009 0.000 0.851 33 R HN 0.268 nan 8.270 nan 0.000 0.434 34 A N 1.077 123.933 122.820 0.061 0.000 1.902 34 A HA -0.140 4.185 4.320 0.008 0.000 0.217 34 A C 2.186 179.801 177.584 0.053 0.000 1.181 34 A CA 1.214 53.289 52.037 0.063 0.000 0.623 34 A CB -0.514 18.552 19.000 0.109 0.000 0.818 34 A HN 0.190 nan 8.150 nan 0.000 0.443 35 L N -0.945 120.314 121.223 0.059 0.000 2.056 35 L HA -0.184 4.161 4.340 0.008 0.000 0.207 35 L C 2.609 179.490 176.870 0.018 0.000 1.078 35 L CA 1.561 56.424 54.840 0.037 0.000 0.749 35 L CB -0.716 41.365 42.059 0.036 0.000 0.901 35 L HN 0.462 nan 8.230 nan 0.000 0.433 36 E N 0.444 120.654 120.200 0.016 0.000 2.023 36 E HA -0.250 4.105 4.350 0.008 0.000 0.196 36 E C 2.357 178.954 176.600 -0.005 0.000 1.003 36 E CA 1.249 57.650 56.400 0.002 0.000 0.809 36 E CB -0.246 29.453 29.700 -0.002 0.000 0.755 36 E HN 0.364 nan 8.360 nan 0.000 0.449 37 L N 0.504 121.722 121.223 -0.008 0.000 2.021 37 L HA -0.258 4.087 4.340 0.008 0.000 0.215 37 L C 2.362 179.227 176.870 -0.009 0.000 1.074 37 L CA 1.350 56.182 54.840 -0.014 0.000 0.760 37 L CB -0.367 41.683 42.059 -0.015 0.000 0.889 37 L HN 0.174 nan 8.230 nan 0.000 0.433 38 A N -0.687 122.132 122.820 -0.001 0.000 2.235 38 A HA 0.193 4.518 4.320 0.008 0.000 0.208 38 A C 1.563 179.141 177.584 -0.009 0.000 1.172 38 A CA 0.728 52.762 52.037 -0.004 0.000 0.786 38 A CB -0.702 18.300 19.000 0.004 0.000 0.804 38 A HN 0.609 nan 8.150 nan 0.000 0.479 39 G N -1.186 107.609 108.800 -0.009 0.000 2.246 39 G HA2 -0.174 3.791 3.960 0.008 0.000 0.273 39 G HA3 -0.174 3.791 3.960 0.008 0.000 0.273 39 G C 0.576 175.469 174.900 -0.012 0.000 1.055 39 G CA 0.854 45.947 45.100 -0.012 0.000 0.851 39 G HN 1.684 nan 8.290 nan 0.000 0.500 40 V N -3.727 116.182 119.914 -0.009 0.000 3.276 40 V HA 0.446 4.571 4.120 0.008 0.000 0.319 40 V C 1.761 177.847 176.094 -0.013 0.000 1.476 40 V CA 0.818 63.110 62.300 -0.013 0.000 1.097 40 V CB 0.210 32.024 31.823 -0.015 0.000 0.988 40 V HN 0.630 nan 8.190 nan 0.000 0.473 41 V N 1.305 121.215 119.914 -0.006 0.000 2.720 41 V HA -0.136 3.989 4.120 0.008 0.000 0.256 41 V C 1.637 177.725 176.094 -0.010 0.000 1.082 41 V CA 2.743 65.041 62.300 -0.003 0.000 1.101 41 V CB -0.209 31.617 31.823 0.005 0.000 0.693 41 V HN 0.712 nan 8.190 nan 0.000 0.479 42 D N -0.619 119.774 120.400 -0.012 0.000 2.363 42 D HA 0.129 4.774 4.640 0.008 0.000 0.214 42 D C 0.331 176.620 176.300 -0.019 0.000 1.093 42 D CA 0.002 53.993 54.000 -0.014 0.000 0.837 42 D CB 0.335 41.129 40.800 -0.011 0.000 0.948 42 D HN 0.545 nan 8.370 nan 0.000 0.507 43 D N -0.001 120.385 120.400 -0.024 0.000 2.362 43 D HA 0.017 4.662 4.640 0.008 0.000 0.242 43 D C 1.560 177.838 176.300 -0.036 0.000 1.132 43 D CA 0.049 54.032 54.000 -0.029 0.000 0.907 43 D CB 1.146 41.926 40.800 -0.033 0.000 1.195 43 D HN -0.144 nan 8.370 nan 0.000 0.429 44 S N 2.159 117.838 115.700 -0.035 0.000 2.461 44 S HA -0.075 4.400 4.470 0.008 0.000 0.228 44 S C 1.535 176.101 174.600 -0.055 0.000 1.005 44 S CA 0.345 58.522 58.200 -0.039 0.000 0.942 44 S CB -0.013 63.169 63.200 -0.030 0.000 0.776 44 S HN 0.454 nan 8.310 nan 0.000 0.514 45 R N 1.553 122.017 120.500 -0.061 0.000 2.299 45 R HA 0.361 4.706 4.340 0.008 0.000 0.197 45 R C 0.585 176.807 176.300 -0.131 0.000 0.971 45 R CA 0.485 56.535 56.100 -0.084 0.000 1.030 45 R CB -0.186 30.075 30.300 -0.065 0.000 0.932 45 R HN 0.455 nan 8.270 nan 0.000 0.477 46 A N 1.786 124.540 122.820 -0.110 0.000 2.320 46 A HA 0.351 4.676 4.320 0.008 0.000 0.287 46 A C -0.293 177.196 177.584 -0.160 0.000 1.181 46 A CA -0.431 51.527 52.037 -0.131 0.000 0.831 46 A CB 0.423 19.382 19.000 -0.070 0.000 1.102 46 A HN 0.029 nan 8.150 nan 0.000 0.513 47 R N 2.865 123.211 120.500 -0.256 0.000 2.360 47 R HA 0.246 4.591 4.340 0.008 0.000 0.318 47 R C -0.410 175.845 176.300 -0.074 0.000 0.950 47 R CA -0.801 55.175 56.100 -0.206 0.000 0.837 47 R CB 1.464 31.539 30.300 -0.374 0.000 1.165 47 R HN 0.798 nan 8.270 nan 0.000 0.458 48 I N 4.694 125.261 120.570 -0.007 0.000 2.452 48 I HA 0.143 4.318 4.170 0.008 0.000 0.287 48 I C -0.510 175.646 176.117 0.065 0.000 1.079 48 I CA -0.067 61.261 61.300 0.046 0.000 1.387 48 I CB 0.313 38.342 38.000 0.047 0.000 1.404 48 I HN 0.523 nan 8.210 nan 0.000 0.522 49 L N 8.473 129.737 121.223 0.068 0.000 2.397 49 L HA 0.259 4.604 4.340 0.008 0.000 0.271 49 L C 1.391 178.281 176.870 0.034 0.000 1.148 49 L CA -0.452 54.355 54.840 -0.055 0.000 0.825 49 L CB 0.709 42.512 42.059 -0.427 0.000 1.117 49 L HN 0.633 nan 8.230 nan 0.000 0.456 50 R N 0.727 121.227 120.500 -0.001 0.000 2.140 50 R HA 0.157 4.502 4.340 0.008 0.000 0.200 50 R C 0.601 176.983 176.300 0.137 0.000 1.069 50 R CA 0.285 56.440 56.100 0.091 0.000 1.088 50 R CB 0.147 30.480 30.300 0.055 0.000 1.012 50 R HN 0.612 nan 8.270 nan 0.000 0.500 51 S N -0.567 115.135 115.700 0.005 0.000 2.638 51 S HA 0.485 4.960 4.470 0.008 0.000 0.298 51 S C -0.555 173.969 174.600 -0.128 0.000 1.111 51 S CA -0.494 57.740 58.200 0.056 0.000 1.027 51 S CB 0.878 64.083 63.200 0.008 0.000 1.064 51 S HN 0.118 nan 8.310 nan 0.000 0.525 52 F N 1.108 121.067 119.950 0.015 0.000 2.837 52 F HA 0.448 4.980 4.527 0.008 0.000 0.328 52 F C 0.564 176.365 175.800 0.003 0.000 1.173 52 F CA -0.636 57.371 58.000 0.011 0.000 1.160 52 F CB 0.503 39.517 39.000 0.023 0.000 1.115 52 F HN 0.271 nan 8.300 nan 0.000 0.512 53 K N -0.040 120.422 120.400 0.102 0.000 2.117 53 K HA 0.378 4.703 4.320 0.008 0.000 0.240 53 K C 1.541 178.156 176.600 0.024 0.000 1.031 53 K CA 0.342 56.667 56.287 0.063 0.000 0.909 53 K CB 0.085 32.609 32.500 0.040 0.000 1.097 53 K HN 0.195 nan 8.250 nan 0.000 0.492 54 G N 1.497 110.308 108.800 0.018 0.000 2.491 54 G HA2 -0.325 3.640 3.960 0.008 0.000 0.218 54 G HA3 -0.325 3.640 3.960 0.008 0.000 0.218 54 G C 0.975 175.863 174.900 -0.020 0.000 1.180 54 G CA 1.427 46.529 45.100 0.002 0.000 0.774 54 G HN 0.782 nan 8.290 nan 0.000 0.562 55 D N 0.994 121.382 120.400 -0.020 0.000 2.149 55 D HA -0.188 4.457 4.640 0.008 0.000 0.194 55 D C 2.066 178.332 176.300 -0.057 0.000 1.001 55 D CA 1.676 55.658 54.000 -0.031 0.000 0.849 55 D CB -0.469 40.318 40.800 -0.023 0.000 0.939 55 D HN 0.431 nan 8.370 nan 0.000 0.449 56 E N 0.501 120.659 120.200 -0.071 0.000 2.107 56 E HA -0.089 4.266 4.350 0.008 0.000 0.191 56 E C 2.033 178.532 176.600 -0.168 0.000 0.982 56 E CA 0.462 56.788 56.400 -0.124 0.000 0.809 56 E CB -0.267 29.346 29.700 -0.145 0.000 0.756 56 E HN 0.240 nan 8.360 nan 0.000 0.459 57 I N 0.563 121.058 120.570 -0.124 0.000 2.546 57 I HA -0.066 4.109 4.170 0.008 0.000 0.255 57 I C 2.245 178.298 176.117 -0.107 0.000 1.163 57 I CA 0.841 62.067 61.300 -0.123 0.000 1.457 57 I CB -0.289 37.680 38.000 -0.052 0.000 1.092 57 I HN 0.042 nan 8.210 nan 0.000 0.434 58 R N -0.223 120.230 120.500 -0.079 0.000 2.075 58 R HA -0.135 4.210 4.340 0.008 0.000 0.232 58 R C 2.393 178.647 176.300 -0.077 0.000 1.126 58 R CA 1.181 57.244 56.100 -0.062 0.000 0.963 58 R CB -0.334 29.941 30.300 -0.042 0.000 0.858 58 R HN 0.284 nan 8.270 nan 0.000 0.435 59 R N 0.991 121.431 120.500 -0.099 0.000 2.088 59 R HA -0.091 4.254 4.340 0.008 0.000 0.232 59 R C 1.127 177.340 176.300 -0.144 0.000 1.136 59 R CA 1.148 57.186 56.100 -0.104 0.000 0.926 59 R CB -0.416 29.816 30.300 -0.113 0.000 0.837 59 R HN 0.027 nan 8.270 nan 0.000 0.429 63 E N 0.089 120.292 120.200 0.005 0.000 2.472 63 E HA 0.010 4.365 4.350 0.008 0.000 0.200 63 E C 1.318 177.948 176.600 0.050 0.000 1.046 63 E CA 0.849 57.269 56.400 0.034 0.000 0.871 63 E CB -0.014 29.717 29.700 0.053 0.000 0.806 63 E HN 0.297 nan 8.360 nan 0.000 0.533 64 G N 0.634 109.458 108.800 0.039 0.000 2.985 64 G HA2 -0.130 3.835 3.960 0.008 0.000 0.209 64 G HA3 -0.130 3.835 3.960 0.008 0.000 0.209 64 G C 1.315 176.236 174.900 0.035 0.000 1.165 64 G CA -0.309 44.819 45.100 0.047 0.000 0.776 64 G HN 0.051 nan 8.290 nan 0.000 0.541 65 R N 0.584 121.110 120.500 0.042 0.000 2.156 65 R HA 0.043 4.388 4.340 0.008 0.000 0.207 65 R C 2.065 178.356 176.300 -0.015 0.000 1.040 65 R CA 1.278 57.413 56.100 0.058 0.000 1.013 65 R CB 0.113 30.489 30.300 0.126 0.000 0.931 65 R HN 0.489 nan 8.270 nan 0.000 0.465 66 E N -0.377 119.826 120.200 0.005 0.000 2.216 66 E HA 0.067 4.422 4.350 0.008 0.000 0.192 66 E C 0.196 176.790 176.600 -0.010 0.000 0.973 66 E CA 0.350 56.747 56.400 -0.005 0.000 0.851 66 E CB 0.307 30.016 29.700 0.015 0.000 0.804 66 E HN 0.085 nan 8.360 nan 0.000 0.477 67 R N 0.474 120.979 120.500 0.008 0.000 2.867 67 R HA 0.364 4.709 4.340 0.008 0.000 0.268 67 R C -1.042 175.278 176.300 0.034 0.000 1.014 67 R CA -0.834 55.276 56.100 0.018 0.000 0.946 67 R CB 1.473 31.793 30.300 0.032 0.000 1.208 67 R HN -0.057 nan 8.270 nan 0.000 0.477 68 E N 1.113 121.337 120.200 0.040 0.000 2.166 68 E HA 0.182 4.537 4.350 0.008 0.000 0.279 68 E C -0.812 175.844 176.600 0.094 0.000 1.095 68 E CA -0.197 56.244 56.400 0.068 0.000 0.888 68 E CB 1.039 30.776 29.700 0.061 0.000 1.041 68 E HN 0.106 nan 8.360 nan 0.000 0.414 69 V N 2.233 122.224 119.914 0.128 0.000 2.667 69 V HA 0.730 4.855 4.120 0.008 0.000 0.308 69 V C -0.102 176.111 176.094 0.199 0.000 1.048 69 V CA -0.772 61.629 62.300 0.168 0.000 0.928 69 V CB 1.743 33.676 31.823 0.184 0.000 1.004 69 V HN 0.718 nan 8.190 nan 0.000 0.444 70 A N 3.551 126.491 122.820 0.199 0.000 2.393 70 A HA 0.870 5.195 4.320 0.008 0.000 0.306 70 A C -1.225 176.487 177.584 0.213 0.000 1.050 70 A CA -0.529 51.629 52.037 0.202 0.000 0.724 70 A CB 1.907 20.982 19.000 0.126 0.000 1.248 70 A HN 0.641 nan 8.150 nan 0.000 0.424 71 V N 3.454 123.493 119.914 0.210 0.000 2.448 71 V HA 0.435 4.560 4.120 0.008 0.000 0.295 71 V C -0.372 175.829 176.094 0.179 0.000 1.025 71 V CA -0.253 62.169 62.300 0.205 0.000 0.859 71 V CB 1.475 33.400 31.823 0.170 0.000 0.988 71 V HN 0.752 nan 8.190 nan 0.000 0.431 72 I N 3.490 124.162 120.570 0.170 0.000 2.354 72 I HA 0.459 4.634 4.170 0.008 0.000 0.292 72 I C 0.279 176.496 176.117 0.167 0.000 0.989 72 I CA 0.012 61.395 61.300 0.139 0.000 1.188 72 I CB 1.848 39.910 38.000 0.102 0.000 1.342 72 I HN 0.637 nan 8.210 nan 0.000 0.457 73 S N 4.084 119.866 115.700 0.138 0.000 2.549 73 S HA 0.506 4.981 4.470 0.008 0.000 0.297 73 S C 0.038 174.684 174.600 0.077 0.000 1.115 73 S CA -0.620 57.655 58.200 0.125 0.000 1.059 73 S CB 1.273 64.539 63.200 0.110 0.000 1.046 73 S HN 0.697 nan 8.310 nan 0.000 0.506 74 T N 2.038 116.622 114.554 0.050 0.000 2.900 74 T HA 0.535 4.890 4.350 0.008 0.000 0.307 74 T C 1.374 176.091 174.700 0.028 0.000 1.065 74 T CA 0.080 62.199 62.100 0.031 0.000 1.105 74 T CB 0.077 68.958 68.868 0.021 0.000 0.979 74 T HN 1.598 nan 8.240 nan 0.000 0.544 75 G N 2.408 111.220 108.800 0.019 0.000 2.660 75 G HA2 -0.297 3.668 3.960 0.008 0.000 0.321 75 G HA3 -0.297 3.668 3.960 0.008 0.000 0.321 75 G C -0.233 174.685 174.900 0.029 0.000 1.246 75 G CA 0.667 45.779 45.100 0.019 0.000 1.000 75 G HN 1.107 nan 8.290 nan 0.000 0.550 76 D N 2.058 122.477 120.400 0.032 0.000 2.217 76 D HA 0.650 5.295 4.640 0.008 0.000 0.243 76 D C -1.747 174.582 176.300 0.047 0.000 1.054 76 D CA -1.523 52.501 54.000 0.040 0.000 0.838 76 D CB 1.392 42.213 40.800 0.035 0.000 1.162 76 D HN 0.182 nan 8.370 nan 0.000 0.472 80 A N 2.591 125.429 122.820 0.030 0.000 2.783 80 A HA -0.085 4.240 4.320 0.008 0.000 0.292 80 A C 1.153 178.744 177.584 0.013 0.000 1.495 80 A CA 1.817 53.867 52.037 0.022 0.000 0.787 80 A CB -1.290 17.720 19.000 0.017 0.000 1.017 80 A HN 2.093 nan 8.150 nan 0.000 0.516 81 G N -1.534 107.281 108.800 0.024 0.000 2.945 81 G HA2 0.530 4.495 3.960 0.008 0.000 0.156 81 G HA3 0.530 4.495 3.960 0.008 0.000 0.156 81 G C 0.864 175.788 174.900 0.041 0.000 1.375 81 G CA -0.182 44.934 45.100 0.028 0.000 1.039 81 G HN 0.572 nan 8.290 nan 0.000 0.586 82 L N 1.192 122.453 121.223 0.064 0.000 2.554 82 L HA 0.139 4.484 4.340 0.008 0.000 0.226 82 L C 2.935 179.839 176.870 0.056 0.000 1.137 82 L CA 0.490 55.377 54.840 0.077 0.000 0.863 82 L CB -0.447 41.676 42.059 0.106 0.000 0.985 82 L HN 0.651 nan 8.230 nan 0.000 0.451 83 G N 1.034 109.862 108.800 0.047 0.000 2.649 83 G HA2 -0.357 3.608 3.960 0.008 0.000 0.220 83 G HA3 -0.357 3.608 3.960 0.008 0.000 0.220 83 G C 1.689 176.609 174.900 0.034 0.000 1.189 83 G CA 1.069 46.191 45.100 0.037 0.000 0.777 83 G HN 0.314 nan 8.290 nan 0.000 0.602 84 R N -0.081 120.440 120.500 0.036 0.000 2.097 84 R HA -0.112 4.233 4.340 0.008 0.000 0.236 84 R C 2.895 179.214 176.300 0.031 0.000 1.135 84 R CA 2.101 58.222 56.100 0.034 0.000 0.934 84 R CB -0.881 29.441 30.300 0.036 0.000 0.846 84 R HN 0.492 nan 8.270 nan 0.000 0.431 85 V N -0.767 119.169 119.914 0.037 0.000 2.626 85 V HA -0.130 3.995 4.120 0.008 0.000 0.252 85 V C 2.053 178.162 176.094 0.024 0.000 1.067 85 V CA 1.488 63.807 62.300 0.033 0.000 1.081 85 V CB -0.694 31.154 31.823 0.043 0.000 0.686 85 V HN 0.237 nan 8.190 nan 0.000 0.468 86 L N -0.062 121.176 121.223 0.026 0.000 2.042 86 L HA -0.137 4.208 4.340 0.008 0.000 0.210 86 L C 3.120 179.995 176.870 0.009 0.000 1.076 86 L CA 2.154 57.004 54.840 0.016 0.000 0.749 86 L CB -0.585 41.484 42.059 0.017 0.000 0.893 86 L HN 0.250 nan 8.230 nan 0.000 0.432 87 R N 0.021 120.529 120.500 0.012 0.000 2.193 87 R HA -0.149 4.196 4.340 0.008 0.000 0.229 87 R C 1.517 177.821 176.300 0.007 0.000 1.110 87 R CA 0.912 57.017 56.100 0.009 0.000 0.988 87 R CB -0.176 30.132 30.300 0.013 0.000 0.871 87 R HN 0.498 nan 8.270 nan 0.000 0.458 88 E N 0.231 120.436 120.200 0.009 0.000 2.479 88 E HA 0.102 4.457 4.350 0.008 0.000 0.193 88 E C -0.081 176.520 176.600 0.002 0.000 1.049 88 E CA 0.081 56.485 56.400 0.007 0.000 0.870 88 E CB 0.358 30.064 29.700 0.010 0.000 0.944 88 E HN 0.273 nan 8.360 nan 0.000 0.492 89 I N 1.222 121.792 120.570 -0.001 0.000 2.377 89 I HA 0.236 4.411 4.170 0.008 0.000 0.293 89 I C 0.074 176.186 176.117 -0.009 0.000 0.987 89 I CA -0.935 60.361 61.300 -0.006 0.000 1.185 89 I CB 1.640 39.635 38.000 -0.009 0.000 1.341 89 I HN -0.105 nan 8.210 nan 0.000 0.455 90 A N 5.052 127.865 122.820 -0.011 0.000 2.475 90 A HA 0.095 4.420 4.320 0.008 0.000 0.293 90 A C 0.333 177.908 177.584 -0.016 0.000 1.252 90 A CA -0.103 51.927 52.037 -0.013 0.000 0.920 90 A CB -0.461 18.532 19.000 -0.012 0.000 1.125 90 A HN 0.735 nan 8.150 nan 0.000 0.528 91 E N 2.203 122.393 120.200 -0.018 0.000 2.059 91 E HA 0.078 4.433 4.350 0.008 0.000 0.262 91 E C 0.480 177.065 176.600 -0.025 0.000 1.230 91 E CA 0.403 56.789 56.400 -0.022 0.000 0.951 91 E CB 0.284 29.970 29.700 -0.024 0.000 1.038 91 E HN 0.704 nan 8.360 nan 0.000 0.425 92 D N 2.842 123.227 120.400 -0.024 0.000 2.527 92 D HA -0.064 4.581 4.640 0.008 0.000 0.249 92 D C 0.175 176.458 176.300 -0.028 0.000 1.029 92 D CA 0.462 54.444 54.000 -0.031 0.000 0.951 92 D CB 0.102 40.886 40.800 -0.027 0.000 1.093 92 D HN 0.305 nan 8.370 nan 0.000 0.464 93 V N 1.063 120.972 119.914 -0.009 0.000 2.715 93 V HA 0.194 4.319 4.120 0.008 0.000 0.299 93 V C 0.026 176.109 176.094 -0.018 0.000 1.054 93 V CA -0.478 61.828 62.300 0.009 0.000 1.077 93 V CB 1.106 32.946 31.823 0.028 0.000 0.972 93 V HN 0.249 nan 8.190 nan 0.000 0.484 94 E N 3.892 124.076 120.200 -0.027 0.000 2.349 94 E HA 0.483 4.838 4.350 0.008 0.000 0.265 94 E C -0.701 175.836 176.600 -0.105 0.000 1.064 94 E CA -0.716 55.644 56.400 -0.067 0.000 0.886 94 E CB 1.508 31.161 29.700 -0.077 0.000 1.036 94 E HN 0.816 nan 8.360 nan 0.000 0.413 95 I N 0.754 121.247 120.570 -0.128 0.000 2.545 95 I HA 0.437 4.612 4.170 0.008 0.000 0.292 95 I C -1.566 174.402 176.117 -0.249 0.000 1.040 95 I CA -0.403 60.800 61.300 -0.161 0.000 1.068 95 I CB 1.726 39.678 38.000 -0.080 0.000 1.251 95 I HN 0.319 nan 8.210 nan 0.000 0.424 96 K N 7.125 127.269 120.400 -0.427 0.000 2.324 96 K HA 0.642 4.967 4.320 0.008 0.000 0.253 96 K C -1.295 175.145 176.600 -0.267 0.000 0.932 96 K CA -0.798 55.138 56.287 -0.584 0.000 0.799 96 K CB 1.937 33.600 32.500 -1.396 0.000 1.154 96 K HN 0.492 nan 8.250 nan 0.000 0.425 97 I N 2.347 122.896 120.570 -0.034 0.000 2.359 97 I HA 0.258 4.433 4.170 0.008 0.000 0.294 97 I C -0.183 176.144 176.117 0.350 0.000 0.987 97 I CA -0.672 60.732 61.300 0.174 0.000 1.225 97 I CB 1.382 39.440 38.000 0.098 0.000 1.366 97 I HN 0.604 nan 8.210 nan 0.000 0.466 98 E N 8.382 128.813 120.200 0.384 0.000 2.114 98 E HA 0.509 4.864 4.350 0.008 0.000 0.266 98 E C -2.614 174.070 176.600 0.141 0.000 0.896 98 E CA -2.239 54.321 56.400 0.266 0.000 0.750 98 E CB 1.458 31.233 29.700 0.124 0.000 1.121 98 E HN 0.226 nan 8.360 nan 0.000 0.413 99 P HA 0.303 nan 4.420 nan 0.000 0.269 99 P C -1.233 176.095 177.300 0.047 0.000 1.215 99 P CA -0.130 63.012 63.100 0.070 0.000 0.780 99 P CB 1.199 32.935 31.700 0.060 0.000 0.898 100 A N 1.780 124.623 122.820 0.038 0.000 2.567 100 A HA 0.641 4.966 4.320 0.008 0.000 0.289 100 A C -0.972 176.624 177.584 0.020 0.000 1.177 100 A CA -0.765 51.286 52.037 0.024 0.000 0.694 100 A CB 0.577 19.591 19.000 0.023 0.000 1.292 100 A HN 0.416 nan 8.150 nan 0.000 0.425 101 I N 2.182 122.759 120.570 0.011 0.000 2.396 101 I HA 0.258 4.433 4.170 0.008 0.000 0.289 101 I C 0.962 177.084 176.117 0.009 0.000 1.056 101 I CA 0.203 61.508 61.300 0.008 0.000 1.365 101 I CB 1.231 39.231 38.000 -0.000 0.000 1.407 101 I HN 0.688 nan 8.210 nan 0.000 0.509 102 S N 3.199 118.906 115.700 0.012 0.000 2.672 102 S HA 0.217 4.692 4.470 0.008 0.000 0.276 102 S C 1.156 175.761 174.600 0.009 0.000 1.207 102 S CA -0.243 57.966 58.200 0.014 0.000 1.002 102 S CB 1.618 64.831 63.200 0.021 0.000 0.998 102 S HN 0.703 nan 8.310 nan 0.000 0.542 103 S N 0.570 116.279 115.700 0.014 0.000 2.423 103 S HA -0.094 4.381 4.470 0.008 0.000 0.231 103 S C 1.642 176.247 174.600 0.008 0.000 1.014 103 S CA 0.882 59.089 58.200 0.011 0.000 0.965 103 S CB -0.929 62.288 63.200 0.028 0.000 0.785 103 S HN 0.555 nan 8.310 nan 0.000 0.495 104 V N 2.103 122.026 119.914 0.015 0.000 2.295 104 V HA -0.213 3.912 4.120 0.008 0.000 0.246 104 V C 2.907 179.003 176.094 0.003 0.000 1.049 104 V CA 2.171 64.480 62.300 0.015 0.000 1.024 104 V CB -0.877 30.962 31.823 0.026 0.000 0.648 104 V HN 0.537 nan 8.190 nan 0.000 0.447 105 Q N -0.788 119.013 119.800 0.003 0.000 2.084 105 Q HA -0.157 4.188 4.340 0.008 0.000 0.202 105 Q C 2.309 178.298 176.000 -0.018 0.000 0.978 105 Q CA 1.726 57.526 55.803 -0.005 0.000 0.844 105 Q CB -0.250 28.488 28.738 -0.000 0.000 0.898 105 Q HN 0.537 nan 8.270 nan 0.000 0.426 106 V N 0.807 120.711 119.914 -0.017 0.000 2.343 106 V HA -0.287 3.838 4.120 0.008 0.000 0.247 106 V C 2.218 178.288 176.094 -0.040 0.000 1.051 106 V CA 1.828 64.112 62.300 -0.026 0.000 1.036 106 V CB -0.941 30.869 31.823 -0.022 0.000 0.654 106 V HN 0.409 nan 8.190 nan 0.000 0.451 107 A N -0.343 122.453 122.820 -0.040 0.000 1.877 107 A HA -0.155 4.170 4.320 0.008 0.000 0.216 107 A C 2.107 179.625 177.584 -0.110 0.000 1.186 107 A CA 1.631 53.628 52.037 -0.066 0.000 0.620 107 A CB -0.570 18.401 19.000 -0.047 0.000 0.822 107 A HN 0.394 nan 8.150 nan 0.000 0.443 108 L N -0.395 120.775 121.223 -0.088 0.000 2.083 108 L HA -0.121 4.224 4.340 0.008 0.000 0.209 108 L C 2.897 179.708 176.870 -0.099 0.000 1.083 108 L CA 1.814 56.591 54.840 -0.105 0.000 0.752 108 L CB -1.190 40.840 42.059 -0.048 0.000 0.899 108 L HN 0.424 nan 8.230 nan 0.000 0.433 109 A N -1.209 121.569 122.820 -0.070 0.000 1.930 109 A HA -0.143 4.182 4.320 0.008 0.000 0.217 109 A C 2.338 179.878 177.584 -0.073 0.000 1.175 109 A CA 0.905 52.907 52.037 -0.059 0.000 0.627 109 A CB -0.283 18.692 19.000 -0.041 0.000 0.815 109 A HN 0.254 nan 8.150 nan 0.000 0.443 110 R N -0.297 120.152 120.500 -0.085 0.000 2.092 110 R HA 0.032 4.377 4.340 0.008 0.000 0.231 110 R C 1.793 178.021 176.300 -0.120 0.000 1.119 110 R CA 1.086 57.133 56.100 -0.088 0.000 0.970 110 R CB -0.813 29.436 30.300 -0.084 0.000 0.864 110 R HN 0.572 nan 8.270 nan 0.000 0.440 111 L N 0.879 121.993 121.223 -0.182 0.000 2.492 111 L HA 0.048 4.393 4.340 0.008 0.000 0.223 111 L C 0.195 176.946 176.870 -0.197 0.000 1.132 111 L CA 0.151 54.836 54.840 -0.260 0.000 0.850 111 L CB -0.069 41.682 42.059 -0.513 0.000 0.966 111 L HN -0.005 nan 8.230 nan 0.000 0.454 112 K N -0.112 120.208 120.400 -0.135 0.000 3.117 112 K HA -0.125 4.200 4.320 0.008 0.000 0.269 112 K C -0.719 175.834 176.600 -0.079 0.000 1.098 112 K CA 0.280 56.516 56.287 -0.084 0.000 0.785 112 K CB -2.476 29.987 32.500 -0.062 0.000 1.242 112 K HN 0.121 nan 8.250 nan 0.000 0.491 113 V N 0.681 120.531 119.914 -0.107 0.000 2.628 113 V HA 0.250 4.375 4.120 0.008 0.000 0.306 113 V C 0.365 176.459 176.094 -0.001 0.000 1.045 113 V CA -0.826 61.442 62.300 -0.054 0.000 0.905 113 V CB 2.134 33.872 31.823 -0.141 0.000 0.997 113 V HN 0.115 nan 8.190 nan 0.000 0.436 114 D N 2.110 122.541 120.400 0.050 0.000 2.302 114 D HA 0.229 4.874 4.640 0.008 0.000 0.248 114 D C 1.055 177.395 176.300 0.068 0.000 1.094 114 D CA -0.204 53.825 54.000 0.049 0.000 0.897 114 D CB 1.337 42.167 40.800 0.050 0.000 1.200 114 D HN 0.396 nan 8.370 nan 0.000 0.429 115 L N 1.779 123.031 121.223 0.049 0.000 2.131 115 L HA -0.177 4.168 4.340 0.008 0.000 0.210 115 L C 1.705 178.611 176.870 0.061 0.000 1.092 115 L CA 1.199 56.073 54.840 0.056 0.000 0.759 115 L CB -0.191 41.891 42.059 0.039 0.000 0.903 115 L HN 0.450 nan 8.230 nan 0.000 0.435 116 S N -2.213 113.517 115.700 0.049 0.000 2.607 116 S HA -0.074 4.401 4.470 0.008 0.000 0.224 116 S C 1.201 175.827 174.600 0.043 0.000 0.969 116 S CA 0.295 58.519 58.200 0.040 0.000 0.927 116 S CB -0.049 63.168 63.200 0.028 0.000 0.772 116 S HN 0.514 nan 8.310 nan 0.000 0.533 117 E N 0.489 120.731 120.200 0.070 0.000 2.498 117 E HA 0.231 4.586 4.350 0.008 0.000 0.203 117 E C 0.343 176.990 176.600 0.078 0.000 1.013 117 E CA -0.069 56.367 56.400 0.060 0.000 0.927 117 E CB 1.303 31.081 29.700 0.130 0.000 1.012 117 E HN 0.596 nan 8.360 nan 0.000 0.482 118 V N -3.076 116.913 119.914 0.125 0.000 3.158 118 V HA 0.902 5.027 4.120 0.008 0.000 0.311 118 V C -1.312 174.847 176.094 0.109 0.000 1.181 118 V CA -1.136 61.262 62.300 0.163 0.000 1.054 118 V CB 1.868 33.844 31.823 0.255 0.000 1.085 118 V HN -0.135 nan 8.190 nan 0.000 0.446 119 A N 1.196 124.083 122.820 0.112 0.000 2.332 119 A HA 0.787 5.112 4.320 0.008 0.000 0.300 119 A C -0.712 176.928 177.584 0.093 0.000 1.153 119 A CA -0.587 51.504 52.037 0.090 0.000 0.764 119 A CB 1.298 20.350 19.000 0.087 0.000 1.174 119 A HN 1.306 nan 8.150 nan 0.000 0.467 120 V N 3.236 123.199 119.914 0.082 0.000 2.488 120 V HA 0.309 4.434 4.120 0.008 0.000 0.277 120 V C 0.030 176.168 176.094 0.073 0.000 1.046 120 V CA -0.044 62.300 62.300 0.074 0.000 0.986 120 V CB 1.186 33.047 31.823 0.063 0.000 0.989 120 V HN 0.609 nan 8.190 nan 0.000 0.475 121 V N 3.943 123.898 119.914 0.068 0.000 2.495 121 V HA 0.352 4.477 4.120 0.008 0.000 0.298 121 V C -0.216 175.916 176.094 0.064 0.000 1.031 121 V CA -0.709 61.639 62.300 0.080 0.000 0.871 121 V CB 2.056 33.935 31.823 0.094 0.000 0.988 121 V HN 0.868 nan 8.190 nan 0.000 0.432 122 D N 3.632 124.075 120.400 0.071 0.000 2.441 122 D HA 0.331 4.976 4.640 0.008 0.000 0.221 122 D C 0.150 176.490 176.300 0.066 0.000 1.156 122 D CA 0.374 54.407 54.000 0.054 0.000 0.896 122 D CB 0.196 41.024 40.800 0.047 0.000 1.028 122 D HN 0.724 nan 8.370 nan 0.000 0.509 129 D N 0.757 121.335 120.400 0.297 0.000 2.106 129 D HA -0.003 4.642 4.640 0.008 0.000 0.203 129 D C 1.886 178.258 176.300 0.119 0.000 0.977 129 D CA 1.935 56.024 54.000 0.148 0.000 0.844 129 D CB -0.174 40.695 40.800 0.114 0.000 1.002 129 D HN 0.534 nan 8.370 nan 0.000 0.461 130 A N 0.482 123.362 122.820 0.099 0.000 2.067 130 A HA -0.079 4.246 4.320 0.008 0.000 0.219 130 A C 1.861 179.487 177.584 0.071 0.000 1.158 130 A CA 0.953 53.018 52.037 0.047 0.000 0.661 130 A CB -0.487 18.500 19.000 -0.021 0.000 0.801 130 A HN 0.240 nan 8.150 nan 0.000 0.452 131 E N -0.299 119.983 120.200 0.137 0.000 2.472 131 E HA -0.060 4.295 4.350 0.008 0.000 0.200 131 E C 1.541 178.212 176.600 0.120 0.000 1.046 131 E CA 0.194 56.686 56.400 0.154 0.000 0.871 131 E CB -0.128 29.730 29.700 0.264 0.000 0.806 131 E HN 0.678 nan 8.360 nan 0.000 0.533 132 L N -0.074 121.208 121.223 0.099 0.000 2.140 132 L HA -0.074 4.271 4.340 0.008 0.000 0.201 132 L C 2.520 179.408 176.870 0.031 0.000 1.191 132 L CA 1.178 56.059 54.840 0.068 0.000 0.825 132 L CB -0.722 41.374 42.059 0.063 0.000 0.970 132 L HN 0.050 nan 8.230 nan 0.000 0.477 133 T N -0.648 113.916 114.554 0.017 0.000 2.699 133 T HA -0.198 4.157 4.350 0.008 0.000 0.268 133 T C 1.653 176.331 174.700 -0.037 0.000 1.036 133 T CA 1.621 63.710 62.100 -0.018 0.000 1.147 133 T CB -0.076 68.783 68.868 -0.014 0.000 0.862 133 T HN 0.261 nan 8.240 nan 0.000 0.446 134 E N 1.160 121.367 120.200 0.012 0.000 1.998 134 E HA -0.043 4.312 4.350 0.008 0.000 0.196 134 E C 2.407 179.057 176.600 0.082 0.000 1.003 134 E CA 1.203 57.638 56.400 0.059 0.000 0.829 134 E CB -1.031 28.730 29.700 0.103 0.000 0.777 134 E HN 0.509 nan 8.360 nan 0.000 0.460 135 L N 0.605 121.898 121.223 0.117 0.000 2.013 135 L HA -0.208 4.137 4.340 0.008 0.000 0.212 135 L C 2.651 179.553 176.870 0.054 0.000 1.073 135 L CA 0.982 55.910 54.840 0.146 0.000 0.753 135 L CB -0.558 41.567 42.059 0.110 0.000 0.890 135 L HN 0.111 nan 8.230 nan 0.000 0.432 136 L N -0.414 120.800 121.223 -0.016 0.000 2.549 136 L HA -0.197 4.148 4.340 0.008 0.000 0.230 136 L C 2.383 179.150 176.870 -0.171 0.000 1.162 136 L CA 0.933 55.733 54.840 -0.066 0.000 0.834 136 L CB -0.326 41.703 42.059 -0.050 0.000 0.947 136 L HN 0.264 nan 8.230 nan 0.000 0.452 137 K N -0.883 119.312 120.400 -0.341 0.000 2.167 137 K HA -0.083 4.242 4.320 0.008 0.000 0.203 137 K C 0.887 177.041 176.600 -0.743 0.000 1.052 137 K CA 1.164 57.056 56.287 -0.658 0.000 0.956 137 K CB 0.185 32.049 32.500 -1.060 0.000 0.735 137 K HN 0.317 nan 8.250 nan 0.000 0.451 138 Y N -0.809 119.468 120.300 -0.039 0.000 2.527 138 Y HA 0.350 4.906 4.550 0.008 0.000 0.247 138 Y C 0.147 175.995 175.900 -0.086 0.000 1.138 138 Y CA -0.780 57.288 58.100 -0.053 0.000 1.228 138 Y CB 0.784 39.222 38.460 -0.036 0.000 1.252 138 Y HN -0.277 nan 8.280 nan 0.000 0.531 139 R N -0.226 120.286 120.500 0.019 0.000 2.680 139 R HA 0.292 4.637 4.340 0.008 0.000 0.269 139 R C -1.090 175.170 176.300 -0.067 0.000 1.026 139 R CA -0.846 55.224 56.100 -0.051 0.000 0.889 139 R CB 1.018 31.347 30.300 0.047 0.000 1.241 139 R HN 0.114 nan 8.270 nan 0.000 0.463 140 H N 1.266 120.352 119.070 0.028 0.000 2.603 140 H HA 0.371 4.932 4.556 0.008 0.000 0.370 140 H C 0.150 175.460 175.328 -0.030 0.000 1.225 140 H CA -0.032 55.977 56.048 -0.066 0.000 1.410 140 H CB 0.944 30.710 29.762 0.007 0.000 1.495 140 H HN 0.202 nan 8.280 nan 0.000 0.602 141 L N 2.078 123.314 121.223 0.021 0.000 2.334 141 L HA 0.256 4.601 4.340 0.008 0.000 0.276 141 L C -0.508 176.405 176.870 0.071 0.000 1.014 141 L CA -0.919 53.944 54.840 0.040 0.000 0.815 141 L CB 1.551 43.610 42.059 -0.001 0.000 1.268 141 L HN 0.158 nan 8.230 nan 0.000 0.428 142 L N 4.679 125.973 121.223 0.119 0.000 2.353 142 L HA 0.511 4.856 4.340 0.008 0.000 0.270 142 L C -0.555 176.344 176.870 0.048 0.000 1.003 142 L CA 0.084 55.008 54.840 0.140 0.000 0.862 142 L CB 1.122 43.281 42.059 0.167 0.000 1.221 142 L HN 0.355 nan 8.230 nan 0.000 0.430 143 I N 5.051 125.607 120.570 -0.023 0.000 2.331 143 I HA 0.276 4.451 4.170 0.008 0.000 0.292 143 I C -0.296 175.763 176.117 -0.097 0.000 0.998 143 I CA -0.527 60.718 61.300 -0.090 0.000 1.267 143 I CB 1.155 38.992 38.000 -0.270 0.000 1.386 143 I HN 0.306 nan 8.210 nan 0.000 0.476 144 L N 6.745 127.941 121.223 -0.044 0.000 2.295 144 L HA 0.549 4.894 4.340 0.008 0.000 0.288 144 L C 0.391 177.232 176.870 -0.049 0.000 1.079 144 L CA -0.089 54.733 54.840 -0.031 0.000 0.830 144 L CB 0.398 42.460 42.059 0.004 0.000 1.200 144 L HN 0.712 nan 8.230 nan 0.000 0.438 145 A N 3.279 126.046 122.820 -0.087 0.000 2.387 145 A HA 0.800 5.125 4.320 0.008 0.000 0.303 145 A C -1.043 176.512 177.584 -0.047 0.000 1.145 145 A CA -0.617 51.383 52.037 -0.062 0.000 0.801 145 A CB 1.823 20.694 19.000 -0.216 0.000 1.342 145 A HN 0.684 nan 8.150 nan 0.000 0.440 146 D N -1.687 118.712 120.400 -0.003 0.000 2.553 146 D HA 0.399 5.044 4.640 0.008 0.000 0.249 146 D C 0.929 177.176 176.300 -0.089 0.000 1.062 146 D CA 0.229 54.178 54.000 -0.085 0.000 1.085 146 D CB 0.437 41.200 40.800 -0.062 0.000 1.350 146 D HN 0.431 nan 8.370 nan 0.000 0.575 147 S N -1.339 114.211 115.700 -0.250 0.000 2.493 147 S HA -0.218 4.257 4.470 0.008 0.000 0.243 147 S C 0.689 175.094 174.600 -0.326 0.000 0.991 147 S CA 0.962 58.977 58.200 -0.308 0.000 0.957 147 S CB -0.987 61.977 63.200 -0.395 0.000 0.756 147 S HN 0.599 nan 8.310 nan 0.000 0.521 148 H N -0.588 118.500 119.070 0.030 0.000 2.529 148 H HA 0.390 4.951 4.556 0.008 0.000 0.277 148 H C -0.027 175.323 175.328 0.036 0.000 1.004 148 H CA -0.595 55.464 56.048 0.019 0.000 1.167 148 H CB -0.192 29.562 29.762 -0.012 0.000 1.445 148 H HN 0.464 nan 8.280 nan 0.000 0.554 149 F N 4.995 124.956 119.950 0.018 0.000 2.578 149 F HA 0.126 4.658 4.527 0.008 0.000 0.381 149 F C -1.957 173.846 175.800 0.005 0.000 1.069 149 F CA -2.879 55.125 58.000 0.007 0.000 1.231 149 F CB 0.834 39.828 39.000 -0.011 0.000 1.086 149 F HN -0.014 nan 8.300 nan 0.000 0.564 150 P HA 0.060 nan 4.420 nan 0.000 0.268 150 P C 0.758 177.835 177.300 -0.371 0.000 1.541 150 P CA 0.174 63.023 63.100 -0.418 0.000 1.093 150 P CB 0.499 31.967 31.700 -0.387 0.000 1.551 151 L N 2.407 123.635 121.223 0.007 0.000 2.187 151 L HA -0.223 4.122 4.340 0.008 0.000 0.213 151 L C 2.493 179.403 176.870 0.067 0.000 1.100 151 L CA 1.857 56.801 54.840 0.172 0.000 0.765 151 L CB -0.692 41.463 42.059 0.159 0.000 0.904 151 L HN 0.326 nan 8.230 nan 0.000 0.437 152 E N 0.465 120.661 120.200 -0.007 0.000 2.265 152 E HA -0.224 4.131 4.350 0.008 0.000 0.196 152 E C 1.746 178.335 176.600 -0.018 0.000 0.996 152 E CA 0.910 57.304 56.400 -0.010 0.000 0.832 152 E CB -0.175 29.511 29.700 -0.025 0.000 0.756 152 E HN 0.245 nan 8.360 nan 0.000 0.491 153 R N 0.232 120.698 120.500 -0.057 0.000 3.907 153 R HA 0.130 4.475 4.340 0.008 0.000 0.241 153 R C -0.191 176.133 176.300 0.041 0.000 1.784 153 R CA 0.043 56.113 56.100 -0.050 0.000 1.509 153 R CB -0.018 30.184 30.300 -0.162 0.000 1.275 153 R HN 0.249 nan 8.270 nan 0.000 0.642 154 L N -2.328 118.930 121.223 0.059 0.000 4.368 154 L HA 0.184 4.529 4.340 0.008 0.000 0.430 154 L C 0.814 177.712 176.870 0.046 0.000 1.098 154 L CA 0.934 55.825 54.840 0.086 0.000 1.557 154 L CB 0.376 42.531 42.059 0.161 0.000 1.638 154 L HN 0.399 nan 8.230 nan 0.000 0.622 155 G N 1.425 110.243 108.800 0.030 0.000 2.583 155 G HA2 -0.390 3.575 3.960 0.008 0.000 0.292 155 G HA3 -0.390 3.575 3.960 0.008 0.000 0.292 155 G C 0.574 175.483 174.900 0.016 0.000 1.203 155 G CA 0.503 45.614 45.100 0.017 0.000 0.987 155 G HN 0.290 nan 8.290 nan 0.000 0.554 156 K N 0.934 121.339 120.400 0.009 0.000 2.440 156 K HA 0.269 4.594 4.320 0.008 0.000 0.206 156 K C 0.880 177.481 176.600 0.002 0.000 1.025 156 K CA -0.275 56.016 56.287 0.006 0.000 1.135 156 K CB 0.545 33.047 32.500 0.003 0.000 0.856 156 K HN 0.394 nan 8.250 nan 0.000 0.502 157 R N 1.999 122.499 120.500 0.001 0.000 2.590 157 R HA 0.090 4.435 4.340 0.008 0.000 0.274 157 R C 0.233 176.523 176.300 -0.015 0.000 1.061 157 R CA -0.281 55.812 56.100 -0.011 0.000 1.081 157 R CB 0.476 30.766 30.300 -0.017 0.000 0.984 157 R HN 0.151 nan 8.270 nan 0.000 0.448 158 R N 2.308 122.793 120.500 -0.025 0.000 2.489 158 R HA 0.142 4.487 4.340 0.008 0.000 0.287 158 R C -0.389 175.886 176.300 -0.041 0.000 1.053 158 R CA -0.246 55.841 56.100 -0.022 0.000 1.036 158 R CB 0.520 30.809 30.300 -0.018 0.000 0.966 158 R HN 0.506 nan 8.270 nan 0.000 0.432 159 V N 1.373 121.275 119.914 -0.020 0.000 2.962 159 V HA 0.678 4.803 4.120 0.008 0.000 0.313 159 V C -0.889 175.217 176.094 0.020 0.000 1.099 159 V CA -0.944 61.341 62.300 -0.026 0.000 0.971 159 V CB 2.210 34.017 31.823 -0.026 0.000 1.028 159 V HN 0.461 nan 8.190 nan 0.000 0.430 160 V N 4.090 124.043 119.914 0.065 0.000 2.448 160 V HA 0.512 4.637 4.120 0.008 0.000 0.295 160 V C -0.276 175.857 176.094 0.066 0.000 1.025 160 V CA -0.447 61.909 62.300 0.094 0.000 0.859 160 V CB 1.502 33.437 31.823 0.186 0.000 0.988 160 V HN 0.807 nan 8.190 nan 0.000 0.431 161 L N 6.102 127.342 121.223 0.029 0.000 2.287 161 L HA 0.558 4.903 4.340 0.008 0.000 0.287 161 L C -0.987 175.887 176.870 0.008 0.000 1.022 161 L CA -0.520 54.325 54.840 0.008 0.000 0.814 161 L CB 1.379 43.438 42.059 -0.001 0.000 1.217 161 L HN 0.449 nan 8.230 nan 0.000 0.420 162 L N 4.194 125.420 121.223 0.005 0.000 2.277 162 L HA 0.370 4.715 4.340 0.008 0.000 0.284 162 L C -0.102 176.774 176.870 0.011 0.000 1.028 162 L CA -0.029 54.812 54.840 0.000 0.000 0.835 162 L CB 1.091 43.144 42.059 -0.011 0.000 1.215 162 L HN 0.521 nan 8.230 nan 0.000 0.425 163 E N 3.535 123.744 120.200 0.015 0.000 2.179 163 E HA 0.348 4.703 4.350 0.008 0.000 0.275 163 E C -0.392 176.231 176.600 0.038 0.000 0.945 163 E CA -0.769 55.652 56.400 0.035 0.000 0.792 163 E CB 0.881 30.599 29.700 0.028 0.000 1.125 163 E HN 0.436 nan 8.360 nan 0.000 0.397 164 N N 1.988 120.732 118.700 0.073 0.000 2.714 164 N HA -0.217 4.528 4.740 0.008 0.000 0.252 164 N C -0.587 174.912 175.510 -0.017 0.000 1.014 164 N CA 0.630 53.695 53.050 0.026 0.000 0.735 164 N CB -1.438 37.061 38.487 0.020 0.000 0.924 164 N HN 0.559 nan 8.380 nan 0.000 0.540 165 L N 0.075 121.292 121.223 -0.010 0.000 2.601 165 L HA -0.027 4.318 4.340 0.008 0.000 0.277 165 L C 1.387 178.231 176.870 -0.044 0.000 1.219 165 L CA 0.440 55.266 54.840 -0.024 0.000 0.915 165 L CB -0.049 41.999 42.059 -0.018 0.000 1.160 165 L HN 0.506 nan 8.230 nan 0.000 0.494 169 G N 1.264 110.056 108.800 -0.013 0.000 3.820 169 G HA2 0.143 4.108 3.960 0.008 0.000 0.293 169 G HA3 0.143 4.108 3.960 0.008 0.000 0.293 169 G C -0.252 174.648 174.900 -0.001 0.000 1.152 169 G CA -0.086 45.013 45.100 -0.003 0.000 0.921 169 G HN 0.104 nan 8.290 nan 0.000 0.544 170 E N 1.149 121.343 120.200 -0.009 0.000 2.480 170 E HA 0.173 4.528 4.350 0.008 0.000 0.258 170 E C -0.094 176.503 176.600 -0.004 0.000 0.984 170 E CA 0.324 56.719 56.400 -0.008 0.000 0.930 170 E CB 0.387 30.077 29.700 -0.017 0.000 0.936 170 E HN 0.225 nan 8.360 nan 0.000 0.466 171 R N 4.123 124.623 120.500 -0.000 0.000 2.651 171 R HA 0.494 4.839 4.340 0.008 0.000 0.278 171 R C -0.834 175.465 176.300 -0.002 0.000 1.010 171 R CA -0.793 55.306 56.100 -0.001 0.000 0.896 171 R CB 1.600 31.902 30.300 0.004 0.000 1.211 171 R HN 0.524 nan 8.270 nan 0.000 0.456 172 I N 2.929 123.496 120.570 -0.005 0.000 2.418 172 I HA 0.464 4.639 4.170 0.008 0.000 0.287 172 I C -0.397 175.719 176.117 -0.000 0.000 1.008 172 I CA -0.720 60.577 61.300 -0.005 0.000 1.104 172 I CB 1.867 39.859 38.000 -0.014 0.000 1.264 172 I HN 0.399 nan 8.210 nan 0.000 0.438 173 R N 4.185 124.688 120.500 0.004 0.000 2.854 173 R HA 0.680 5.025 4.340 0.008 0.000 0.271 173 R C -1.060 175.248 176.300 0.013 0.000 0.996 173 R CA -0.846 55.258 56.100 0.007 0.000 0.961 173 R CB 2.701 33.005 30.300 0.006 0.000 1.182 173 R HN 0.503 nan 8.270 nan 0.000 0.479 174 E N -0.163 120.044 120.200 0.013 0.000 2.317 174 E HA 0.696 5.051 4.350 0.008 0.000 0.270 174 E C -0.956 175.652 176.600 0.013 0.000 0.885 174 E CA -0.734 55.677 56.400 0.018 0.000 0.760 174 E CB 2.222 31.934 29.700 0.020 0.000 1.227 174 E HN 0.739 nan 8.360 nan 0.000 0.434 175 G N 1.995 110.803 108.800 0.013 0.000 2.317 175 G HA2 0.091 4.056 3.960 0.008 0.000 0.293 175 G HA3 0.091 4.056 3.960 0.008 0.000 0.293 175 G C -1.579 173.326 174.900 0.008 0.000 1.287 175 G CA -0.939 44.167 45.100 0.010 0.000 0.850 175 G HN 0.508 nan 8.290 nan 0.000 0.515 176 N N 0.481 119.186 118.700 0.009 0.000 2.430 176 N HA 0.441 5.186 4.740 0.008 0.000 0.292 176 N C 1.283 176.803 175.510 0.016 0.000 1.051 176 N CA 0.076 53.131 53.050 0.009 0.000 0.917 176 N CB 2.086 40.577 38.487 0.007 0.000 1.164 176 N HN 0.717 nan 8.380 nan 0.000 0.484 177 A N 2.287 125.120 122.820 0.022 0.000 1.997 177 A HA -0.274 4.051 4.320 0.008 0.000 0.221 177 A C 1.502 179.109 177.584 0.038 0.000 1.172 177 A CA 2.241 54.302 52.037 0.041 0.000 0.645 177 A CB -0.474 18.560 19.000 0.057 0.000 0.813 177 A HN 0.854 nan 8.150 nan 0.000 0.454 178 D N -0.766 119.649 120.400 0.025 0.000 2.317 178 D HA -0.042 4.603 4.640 0.008 0.000 0.211 178 D C 1.317 177.627 176.300 0.016 0.000 0.966 178 D CA 1.232 55.243 54.000 0.019 0.000 0.876 178 D CB -0.410 40.397 40.800 0.013 0.000 0.927 178 D HN 0.498 nan 8.370 nan 0.000 0.519 179 S N -0.988 114.722 115.700 0.015 0.000 2.855 179 S HA 0.305 4.780 4.470 0.008 0.000 0.249 179 S C 0.098 174.706 174.600 0.013 0.000 1.033 179 S CA -0.864 57.344 58.200 0.012 0.000 1.038 179 S CB -0.365 62.841 63.200 0.009 0.000 0.960 179 S HN 0.275 nan 8.310 nan 0.000 0.548 180 I N 1.374 121.955 120.570 0.018 0.000 2.569 180 I HA 0.608 4.783 4.170 0.008 0.000 0.296 180 I C -1.386 174.743 176.117 0.020 0.000 1.028 180 I CA -0.680 60.630 61.300 0.017 0.000 1.082 180 I CB 2.151 40.161 38.000 0.016 0.000 1.264 180 I HN -0.009 nan 8.210 nan 0.000 0.429 181 E N 6.062 126.271 120.200 0.015 0.000 2.191 181 E HA 0.515 4.870 4.350 0.008 0.000 0.274 181 E C -1.046 175.560 176.600 0.011 0.000 0.948 181 E CA -0.412 55.996 56.400 0.014 0.000 0.802 181 E CB 1.830 31.535 29.700 0.008 0.000 1.137 181 E HN 0.435 nan 8.360 nan 0.000 0.397 182 L N 2.720 123.950 121.223 0.012 0.000 2.399 182 L HA 0.345 4.690 4.340 0.008 0.000 0.266 182 L C 1.156 178.013 176.870 -0.022 0.000 1.114 182 L CA 0.144 54.983 54.840 -0.002 0.000 0.804 182 L CB 0.740 42.803 42.059 0.008 0.000 1.146 182 L HN 0.768 nan 8.230 nan 0.000 0.451 183 E N -0.713 119.469 120.200 -0.030 0.000 2.655 183 E HA 0.081 4.436 4.350 0.008 0.000 0.212 183 E C 0.048 176.622 176.600 -0.043 0.000 0.927 183 E CA -0.198 56.181 56.400 -0.035 0.000 1.406 183 E CB 0.912 30.604 29.700 -0.014 0.000 1.385 183 E HN 0.371 nan 8.360 nan 0.000 0.748 184 S N 0.236 115.912 115.700 -0.040 0.000 2.503 184 S HA 0.231 4.706 4.470 0.008 0.000 0.301 184 S C -0.156 174.380 174.600 -0.108 0.000 1.087 184 S CA -0.557 57.625 58.200 -0.030 0.000 1.042 184 S CB 1.533 64.757 63.200 0.040 0.000 1.043 184 S HN 0.070 nan 8.310 nan 0.000 0.489 185 D N 2.132 122.408 120.400 -0.206 0.000 2.363 185 D HA 0.058 4.703 4.640 0.008 0.000 0.220 185 D C -0.562 175.396 176.300 -0.571 0.000 0.994 185 D CA 0.904 54.666 54.000 -0.395 0.000 0.890 185 D CB 0.032 40.542 40.800 -0.483 0.000 0.906 185 D HN 0.597 nan 8.370 nan 0.000 0.530 186 Y N 0.448 120.732 120.300 -0.025 0.000 2.902 186 Y HA 0.282 4.836 4.550 0.008 0.000 0.353 186 Y C 0.085 175.968 175.900 -0.029 0.000 1.116 186 Y CA -0.429 57.657 58.100 -0.023 0.000 1.222 186 Y CB 0.680 39.128 38.460 -0.020 0.000 1.302 186 Y HN -0.374 nan 8.280 nan 0.000 0.590 187 T N 3.184 117.747 114.554 0.015 0.000 2.809 187 T HA 0.533 4.888 4.350 0.008 0.000 0.284 187 T C -0.220 174.461 174.700 -0.031 0.000 0.992 187 T CA -0.476 61.620 62.100 -0.006 0.000 0.957 187 T CB 1.090 69.933 68.868 -0.042 0.000 0.942 187 T HN 0.259 nan 8.240 nan 0.000 0.439 188 I N 3.698 124.259 120.570 -0.016 0.000 2.359 188 I HA 0.451 4.626 4.170 0.008 0.000 0.294 188 I C -0.315 175.781 176.117 -0.035 0.000 0.987 188 I CA -0.828 60.457 61.300 -0.025 0.000 1.225 188 I CB 1.368 39.371 38.000 0.005 0.000 1.366 188 I HN 0.472 nan 8.210 nan 0.000 0.466 189 I N 6.651 127.172 120.570 -0.082 0.000 2.328 189 I HA 0.207 4.382 4.170 0.008 0.000 0.287 189 I C -0.684 175.439 176.117 0.009 0.000 1.012 189 I CA -0.516 60.730 61.300 -0.091 0.000 1.195 189 I CB 1.053 38.884 38.000 -0.281 0.000 1.350 189 I HN 0.385 nan 8.210 nan 0.000 0.464 190 F N 8.412 128.309 119.950 -0.088 0.000 2.411 190 F HA 0.496 5.028 4.527 0.008 0.000 0.355 190 F C -0.459 175.304 175.800 -0.062 0.000 1.117 190 F CA -0.609 57.349 58.000 -0.070 0.000 1.139 190 F CB 0.949 39.903 39.000 -0.077 0.000 1.120 190 F HN 0.047 nan 8.300 nan 0.000 0.493 191 V N 6.363 125.871 119.914 -0.677 0.000 2.349 191 V HA 0.245 4.370 4.120 0.008 0.000 0.284 191 V C -0.183 175.465 176.094 -0.743 0.000 1.014 191 V CA -1.026 60.944 62.300 -0.551 0.000 0.826 191 V CB 1.002 32.684 31.823 -0.234 0.000 1.009 191 V HN 0.665 nan 8.190 nan 0.000 0.431 192 E N 3.892 123.628 120.200 -0.773 0.000 2.413 192 E HA 0.132 4.487 4.350 0.008 0.000 0.263 192 E C 0.337 176.936 176.600 -0.001 0.000 1.015 192 E CA -0.382 55.766 56.400 -0.420 0.000 0.916 192 E CB 0.862 30.416 29.700 -0.242 0.000 0.947 192 E HN 0.703 nan 8.360 nan 0.000 0.440 193 R N 2.032 122.732 120.500 0.333 0.000 2.570 193 R HA 0.042 4.387 4.340 0.008 0.000 0.277 193 R C -0.451 175.856 176.300 0.011 0.000 1.039 193 R CA 0.075 56.208 56.100 0.055 0.000 1.065 193 R CB 0.239 30.490 30.300 -0.081 0.000 0.964 193 R HN 0.424 nan 8.270 nan 0.000 0.428 194 E N 2.805 122.983 120.200 -0.037 0.000 1.858 194 E HA 0.035 4.390 4.350 0.008 0.000 0.267 194 E C -0.151 176.419 176.600 -0.049 0.000 1.215 194 E CA -0.223 56.153 56.400 -0.039 0.000 0.952 194 E CB 1.056 30.727 29.700 -0.049 0.000 1.058 194 E HN 0.381 nan 8.360 nan 0.000 0.407 195 V N 0.000 119.899 119.914 -0.025 0.000 2.409 195 V HA 0.000 4.125 4.120 0.008 0.000 0.244 195 V CA 0.000 62.285 62.300 -0.026 0.000 1.235 195 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 195 V HN 0.000 nan 8.190 nan 0.000 0.556