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 1h2s_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVGLTTLFWL GAIGMLVGTL AFAWAGRDAG SGERRYYVTL VGISGIAAVA DATA SEQUENCE YVVMALGVGW VPVAERTVFA PRYIDWILTT PLIVYFLGLL AGLDSREFGI DATA SEQUENCE VITLNTVVML AGFAGAMVPG IERYALFGMG AVAFLGLVYY LVGPMTESAS DATA SEQUENCE QRSSGIKSLY VRLRNLTVIL WAIYPFIWLL GPPGVALLTP TVDVALIVYL DATA SEQUENCE DLVTKVGFGF IALDAAATLR AEHGE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.349 176.300 0.081 0.000 1.140 1 M CA 0.000 55.335 55.300 0.058 0.000 0.988 1 M CB 0.000 32.631 32.600 0.051 0.000 1.302 2 V N 1.530 121.501 119.914 0.094 0.000 3.906 2 V HA -0.149 3.982 4.120 0.017 0.000 0.429 2 V C 1.136 177.294 176.094 0.108 0.000 0.673 2 V CA 1.066 63.444 62.300 0.130 0.000 1.832 2 V CB -1.362 30.576 31.823 0.191 0.000 2.254 2 V HN 1.142 nan 8.190 nan 0.000 0.488 3 G N 2.212 111.048 108.800 0.060 0.000 3.088 3 G HA2 0.196 4.166 3.960 0.017 0.000 0.217 3 G HA3 0.196 4.166 3.960 0.017 0.000 0.217 3 G C 1.030 175.916 174.900 -0.023 0.000 1.159 3 G CA 0.445 45.563 45.100 0.030 0.000 0.760 3 G HN 0.624 nan 8.290 nan 0.000 0.550 4 L N 1.247 122.455 121.223 -0.026 0.000 1.994 4 L HA -0.126 4.224 4.340 0.017 0.000 0.208 4 L C 3.394 180.133 176.870 -0.218 0.000 1.071 4 L CA 1.985 56.693 54.840 -0.221 0.000 0.745 4 L CB -0.727 41.270 42.059 -0.102 0.000 0.892 4 L HN 0.400 nan 8.230 nan 0.000 0.431 5 T N -4.627 110.031 114.554 0.175 0.000 2.788 5 T HA -0.188 4.172 4.350 0.017 0.000 0.268 5 T C 1.739 176.616 174.700 0.294 0.000 1.044 5 T CA 1.769 64.067 62.100 0.331 0.000 1.139 5 T CB -0.764 68.333 68.868 0.382 0.000 0.867 5 T HN 0.225 nan 8.240 nan 0.000 0.454 6 T N 2.237 116.923 114.554 0.219 0.000 2.746 6 T HA 0.126 4.486 4.350 0.017 0.000 0.267 6 T C 1.889 176.666 174.700 0.128 0.000 1.039 6 T CA 1.074 63.306 62.100 0.219 0.000 1.142 6 T CB -0.462 68.472 68.868 0.110 0.000 0.866 6 T HN 0.302 nan 8.240 nan 0.000 0.444 7 L N -0.349 120.848 121.223 -0.044 0.000 2.093 7 L HA -0.021 4.329 4.340 0.017 0.000 0.208 7 L C 2.301 179.132 176.870 -0.065 0.000 1.085 7 L CA 1.150 55.912 54.840 -0.130 0.000 0.755 7 L CB -0.514 41.364 42.059 -0.302 0.000 0.904 7 L HN 0.202 nan 8.230 nan 0.000 0.435 8 F N -1.052 118.897 119.950 -0.002 0.000 2.134 8 F HA -0.196 4.341 4.527 0.016 0.000 0.299 8 F C 2.178 177.958 175.800 -0.034 0.000 1.097 8 F CA 1.034 59.035 58.000 0.001 0.000 1.264 8 F CB -1.065 37.872 39.000 -0.104 0.000 1.001 8 F HN 0.057 nan 8.300 nan 0.000 0.479 9 W N 0.128 121.565 121.300 0.228 0.000 2.363 9 W HA -0.139 4.531 4.660 0.016 0.000 0.296 9 W C 2.304 178.842 176.519 0.033 0.000 1.212 9 W CA 0.588 58.005 57.345 0.121 0.000 1.260 9 W CB -0.559 28.956 29.460 0.092 0.000 1.131 9 W HN -0.051 nan 8.180 nan 0.000 0.530 10 L N -0.369 120.986 121.223 0.220 0.000 2.083 10 L HA -0.125 4.225 4.340 0.017 0.000 0.209 10 L C 2.655 179.500 176.870 -0.042 0.000 1.083 10 L CA 1.447 56.332 54.840 0.074 0.000 0.752 10 L CB -1.382 40.689 42.059 0.020 0.000 0.899 10 L HN 0.134 nan 8.230 nan 0.000 0.433 11 G N -0.589 108.086 108.800 -0.209 0.000 2.402 11 G HA2 -0.216 3.754 3.960 0.017 0.000 0.216 11 G HA3 -0.216 3.754 3.960 0.017 0.000 0.216 11 G C 1.775 176.449 174.900 -0.377 0.000 1.162 11 G CA 0.749 45.478 45.100 -0.618 0.000 0.777 11 G HN 0.460 nan 8.290 nan 0.000 0.539 12 A N 0.838 123.605 122.820 -0.089 0.000 1.902 12 A HA 0.030 4.360 4.320 0.017 0.000 0.217 12 A C 2.400 180.058 177.584 0.124 0.000 1.181 12 A CA 1.323 53.436 52.037 0.126 0.000 0.623 12 A CB -0.370 18.774 19.000 0.239 0.000 0.818 12 A HN 0.375 nan 8.150 nan 0.000 0.443 13 I N -0.346 120.302 120.570 0.131 0.000 2.179 13 I HA -0.208 3.972 4.170 0.017 0.000 0.242 13 I C 2.730 178.880 176.117 0.055 0.000 1.088 13 I CA 1.182 62.541 61.300 0.098 0.000 1.357 13 I CB -0.696 37.355 38.000 0.086 0.000 1.051 13 I HN 0.398 nan 8.210 nan 0.000 0.409 14 G N 0.806 109.624 108.800 0.029 0.000 2.418 14 G HA2 -0.227 3.743 3.960 0.017 0.000 0.217 14 G HA3 -0.227 3.743 3.960 0.017 0.000 0.217 14 G C 1.646 176.580 174.900 0.055 0.000 1.158 14 G CA 0.542 45.664 45.100 0.038 0.000 0.771 14 G HN 0.114 nan 8.290 nan 0.000 0.545 15 M N 0.232 119.865 119.600 0.056 0.000 2.159 15 M HA 0.116 4.606 4.480 0.017 0.000 0.263 15 M C 2.647 178.986 176.300 0.065 0.000 1.063 15 M CA 0.835 56.192 55.300 0.095 0.000 1.110 15 M CB -1.137 31.551 32.600 0.147 0.000 1.374 15 M HN 0.196 nan 8.290 nan 0.000 0.411 16 L N -0.928 120.333 121.223 0.064 0.000 2.046 16 L HA -0.181 4.169 4.340 0.017 0.000 0.208 16 L C 2.515 179.384 176.870 -0.002 0.000 1.077 16 L CA 0.753 55.622 54.840 0.048 0.000 0.747 16 L CB -0.785 41.315 42.059 0.069 0.000 0.896 16 L HN 0.054 nan 8.230 nan 0.000 0.432 17 V N 0.256 120.168 119.914 -0.003 0.000 2.295 17 V HA -0.232 3.899 4.120 0.017 0.000 0.246 17 V C 2.620 178.634 176.094 -0.134 0.000 1.049 17 V CA 2.094 64.378 62.300 -0.026 0.000 1.024 17 V CB -1.234 30.603 31.823 0.023 0.000 0.648 17 V HN 0.579 nan 8.190 nan 0.000 0.447 18 G N -0.565 108.121 108.800 -0.189 0.000 2.421 18 G HA2 -0.247 3.723 3.960 0.017 0.000 0.216 18 G HA3 -0.247 3.723 3.960 0.017 0.000 0.216 18 G C 1.690 176.042 174.900 -0.914 0.000 1.171 18 G CA 1.532 46.236 45.100 -0.659 0.000 0.775 18 G HN 0.470 nan 8.290 nan 0.000 0.543 19 T N 1.532 115.912 114.554 -0.289 0.000 2.720 19 T HA -0.076 4.284 4.350 0.017 0.000 0.268 19 T C 2.405 177.072 174.700 -0.055 0.000 1.037 19 T CA 1.077 63.141 62.100 -0.059 0.000 1.144 19 T CB -0.225 68.678 68.868 0.058 0.000 0.864 19 T HN 0.157 nan 8.240 nan 0.000 0.444 20 L N 0.566 121.744 121.223 -0.075 0.000 2.093 20 L HA -0.028 4.322 4.340 0.017 0.000 0.208 20 L C 3.080 179.958 176.870 0.014 0.000 1.085 20 L CA 1.077 55.917 54.840 -0.000 0.000 0.755 20 L CB -0.728 41.324 42.059 -0.013 0.000 0.904 20 L HN 0.251 nan 8.230 nan 0.000 0.435 21 A N 0.327 123.056 122.820 -0.152 0.000 1.877 21 A HA -0.191 4.140 4.320 0.017 0.000 0.216 21 A C 1.980 179.606 177.584 0.070 0.000 1.186 21 A CA 1.464 53.449 52.037 -0.088 0.000 0.620 21 A CB -0.678 18.156 19.000 -0.276 0.000 0.822 21 A HN 0.280 nan 8.150 nan 0.000 0.443 22 F N 0.319 120.311 119.950 0.070 0.000 2.146 22 F HA -0.023 4.513 4.527 0.014 0.000 0.298 22 F C 2.835 178.771 175.800 0.226 0.000 1.096 22 F CA 0.270 58.356 58.000 0.144 0.000 1.275 22 F CB -1.334 37.724 39.000 0.097 0.000 1.008 22 F HN 0.261 nan 8.300 nan 0.000 0.480 23 A N 0.418 123.443 122.820 0.342 0.000 1.883 23 A HA -0.239 4.092 4.320 0.017 0.000 0.217 23 A C 2.280 179.995 177.584 0.218 0.000 1.186 23 A CA 1.523 53.713 52.037 0.255 0.000 0.624 23 A CB -1.591 17.532 19.000 0.206 0.000 0.822 23 A HN 0.653 nan 8.150 nan 0.000 0.444 24 W N 0.664 122.005 121.300 0.068 0.000 2.355 24 W HA -0.143 4.522 4.660 0.009 0.000 0.309 24 W C 2.260 178.791 176.519 0.020 0.000 1.206 24 W CA 1.891 59.258 57.345 0.037 0.000 1.284 24 W CB -0.283 29.200 29.460 0.038 0.000 1.145 24 W HN 0.422 nan 8.180 nan 0.000 0.502 25 A N 0.615 123.540 122.820 0.176 0.000 2.070 25 A HA -0.063 4.267 4.320 0.017 0.000 0.220 25 A C 2.058 179.430 177.584 -0.353 0.000 1.159 25 A CA 1.842 53.916 52.037 0.062 0.000 0.656 25 A CB -1.313 17.906 19.000 0.365 0.000 0.800 25 A HN 0.358 nan 8.150 nan 0.000 0.453 26 G N -0.480 108.045 108.800 -0.457 0.000 3.337 26 G HA2 0.148 4.118 3.960 0.017 0.000 0.246 26 G HA3 0.148 4.118 3.960 0.017 0.000 0.246 26 G C 1.302 175.912 174.900 -0.483 0.000 1.131 26 G CA 0.401 44.917 45.100 -0.973 0.000 0.773 26 G HN 0.717 nan 8.290 nan 0.000 0.544 27 R N 0.265 120.523 120.500 -0.402 0.000 2.103 27 R HA -0.052 4.298 4.340 0.017 0.000 0.242 27 R C 0.276 176.405 176.300 -0.286 0.000 1.142 27 R CA 1.680 57.576 56.100 -0.341 0.000 0.960 27 R CB -0.229 29.751 30.300 -0.534 0.000 0.858 27 R HN 0.070 nan 8.270 nan 0.000 0.439 28 D N 0.752 120.964 120.400 -0.314 0.000 2.559 28 D HA 0.274 4.925 4.640 0.017 0.000 0.234 28 D C -0.408 175.780 176.300 -0.187 0.000 1.226 28 D CA -0.015 53.856 54.000 -0.214 0.000 0.830 28 D CB 1.020 41.705 40.800 -0.190 0.000 1.028 28 D HN 0.388 nan 8.370 nan 0.000 0.492 29 A N 0.487 123.158 122.820 -0.248 0.000 2.445 29 A HA 0.523 4.853 4.320 0.017 0.000 0.242 29 A C 1.166 178.723 177.584 -0.046 0.000 1.075 29 A CA 0.059 51.989 52.037 -0.177 0.000 0.777 29 A CB 0.417 19.243 19.000 -0.290 0.000 1.013 29 A HN 0.188 nan 8.150 nan 0.000 0.493 30 G N -0.280 108.529 108.800 0.015 0.000 2.653 30 G HA2 0.322 4.292 3.960 0.017 0.000 0.265 30 G HA3 0.322 4.292 3.960 0.017 0.000 0.265 30 G C 1.130 176.055 174.900 0.041 0.000 1.237 30 G CA 0.379 45.490 45.100 0.019 0.000 0.946 30 G HN 1.008 nan 8.290 nan 0.000 0.522 31 S N -1.119 114.595 115.700 0.023 0.000 2.555 31 S HA 0.016 4.497 4.470 0.017 0.000 0.230 31 S C 2.075 176.700 174.600 0.042 0.000 0.978 31 S CA 1.477 59.693 58.200 0.026 0.000 0.934 31 S CB -0.383 62.822 63.200 0.007 0.000 0.766 31 S HN 0.800 nan 8.310 nan 0.000 0.533 32 G N 0.243 109.075 108.800 0.054 0.000 2.608 32 G HA2 0.129 4.100 3.960 0.017 0.000 0.210 32 G HA3 0.129 4.100 3.960 0.017 0.000 0.210 32 G C 1.233 176.247 174.900 0.190 0.000 1.139 32 G CA -0.018 45.128 45.100 0.076 0.000 0.812 32 G HN 0.580 nan 8.290 nan 0.000 0.529 33 E N 0.075 120.404 120.200 0.216 0.000 2.318 33 E HA 0.072 4.432 4.350 0.017 0.000 0.193 33 E C 2.327 179.204 176.600 0.463 0.000 0.998 33 E CA -0.210 56.410 56.400 0.366 0.000 0.859 33 E CB 0.195 30.110 29.700 0.359 0.000 0.812 33 E HN 0.130 nan 8.360 nan 0.000 0.492 34 R N 2.100 122.776 120.500 0.293 0.000 2.136 34 R HA -0.206 4.144 4.340 0.017 0.000 0.242 34 R C 1.972 178.399 176.300 0.212 0.000 1.131 34 R CA 1.963 58.207 56.100 0.241 0.000 0.937 34 R CB -0.309 30.059 30.300 0.114 0.000 0.863 34 R HN 0.040 nan 8.270 nan 0.000 0.435 35 R N -1.417 119.121 120.500 0.064 0.000 2.117 35 R HA -0.210 4.141 4.340 0.017 0.000 0.243 35 R C 2.327 178.570 176.300 -0.095 0.000 1.143 35 R CA 1.975 58.039 56.100 -0.061 0.000 0.968 35 R CB -0.548 29.605 30.300 -0.245 0.000 0.863 35 R HN 0.362 nan 8.270 nan 0.000 0.444 36 Y N -0.910 119.368 120.300 -0.037 0.000 2.114 36 Y HA -0.240 4.321 4.550 0.019 0.000 0.284 36 Y C 2.099 178.044 175.900 0.075 0.000 1.143 36 Y CA 1.483 59.504 58.100 -0.131 0.000 1.135 36 Y CB -0.645 37.602 38.460 -0.354 0.000 0.980 36 Y HN 0.033 nan 8.280 nan 0.000 0.499 37 Y N -1.217 119.256 120.300 0.288 0.000 2.200 37 Y HA -0.200 4.358 4.550 0.014 0.000 0.290 37 Y C 2.486 178.501 175.900 0.192 0.000 1.137 37 Y CA 1.262 59.494 58.100 0.219 0.000 1.163 37 Y CB -0.909 37.651 38.460 0.167 0.000 0.988 37 Y HN -0.129 nan 8.280 nan 0.000 0.518 38 V N -0.812 119.286 119.914 0.306 0.000 2.407 38 V HA -0.296 3.834 4.120 0.017 0.000 0.248 38 V C 2.154 178.370 176.094 0.203 0.000 1.055 38 V CA 2.358 64.788 62.300 0.216 0.000 1.049 38 V CB -1.000 30.915 31.823 0.153 0.000 0.662 38 V HN 0.445 nan 8.190 nan 0.000 0.455 39 T N 0.379 115.067 114.554 0.224 0.000 2.708 39 T HA -0.103 4.257 4.350 0.017 0.000 0.266 39 T C 1.901 176.728 174.700 0.212 0.000 1.037 39 T CA 1.434 63.686 62.100 0.253 0.000 1.146 39 T CB -0.273 68.811 68.868 0.361 0.000 0.865 39 T HN 0.289 nan 8.240 nan 0.000 0.435 40 L N 0.791 122.124 121.223 0.183 0.000 2.042 40 L HA -0.104 4.247 4.340 0.017 0.000 0.210 40 L C 2.665 179.645 176.870 0.183 0.000 1.076 40 L CA 0.986 55.816 54.840 -0.016 0.000 0.749 40 L CB -0.756 41.081 42.059 -0.371 0.000 0.893 40 L HN 0.158 nan 8.230 nan 0.000 0.432 41 V N 0.207 120.285 119.914 0.273 0.000 2.343 41 V HA -0.226 3.905 4.120 0.017 0.000 0.247 41 V C 2.600 178.819 176.094 0.208 0.000 1.051 41 V CA 2.032 64.511 62.300 0.298 0.000 1.036 41 V CB -1.213 30.761 31.823 0.251 0.000 0.654 41 V HN 0.584 nan 8.190 nan 0.000 0.451 42 G N -0.388 108.511 108.800 0.164 0.000 2.408 42 G HA2 -0.178 3.792 3.960 0.017 0.000 0.217 42 G HA3 -0.178 3.792 3.960 0.017 0.000 0.217 42 G C 1.577 176.543 174.900 0.110 0.000 1.150 42 G CA 0.849 46.021 45.100 0.119 0.000 0.776 42 G HN 0.474 nan 8.290 nan 0.000 0.542 43 I N 1.719 122.357 120.570 0.113 0.000 2.113 43 I HA -0.224 3.956 4.170 0.017 0.000 0.238 43 I C 3.205 179.396 176.117 0.124 0.000 1.070 43 I CA 1.775 63.126 61.300 0.085 0.000 1.332 43 I CB -0.228 37.783 38.000 0.020 0.000 1.044 43 I HN 0.335 nan 8.210 nan 0.000 0.402 44 S N 0.520 116.336 115.700 0.193 0.000 2.406 44 S HA -0.032 4.449 4.470 0.017 0.000 0.228 44 S C 2.131 176.831 174.600 0.168 0.000 1.020 44 S CA 0.746 59.077 58.200 0.218 0.000 0.965 44 S CB -1.054 62.337 63.200 0.319 0.000 0.798 44 S HN 0.481 nan 8.310 nan 0.000 0.488 45 G N 2.152 111.043 108.800 0.152 0.000 2.421 45 G HA2 -0.048 3.923 3.960 0.017 0.000 0.216 45 G HA3 -0.048 3.923 3.960 0.017 0.000 0.216 45 G C 1.407 176.362 174.900 0.093 0.000 1.171 45 G CA 0.914 46.085 45.100 0.117 0.000 0.775 45 G HN 0.538 nan 8.290 nan 0.000 0.543 46 I N 1.376 121.994 120.570 0.080 0.000 2.226 46 I HA -0.163 4.017 4.170 0.017 0.000 0.245 46 I C 3.296 179.442 176.117 0.050 0.000 1.100 46 I CA 0.911 62.239 61.300 0.048 0.000 1.374 46 I CB -0.185 37.834 38.000 0.032 0.000 1.057 46 I HN 0.248 nan 8.210 nan 0.000 0.413 47 A N 0.798 123.675 122.820 0.094 0.000 1.908 47 A HA -0.212 4.118 4.320 0.017 0.000 0.218 47 A C 2.558 180.257 177.584 0.193 0.000 1.181 47 A CA 1.940 54.060 52.037 0.139 0.000 0.627 47 A CB -0.875 18.258 19.000 0.221 0.000 0.818 47 A HN 0.439 nan 8.150 nan 0.000 0.445 48 A N -0.541 122.386 122.820 0.179 0.000 1.908 48 A HA -0.059 4.271 4.320 0.017 0.000 0.218 48 A C 2.246 179.900 177.584 0.116 0.000 1.181 48 A CA 1.964 54.106 52.037 0.175 0.000 0.627 48 A CB -1.025 18.054 19.000 0.132 0.000 0.818 48 A HN 0.435 nan 8.150 nan 0.000 0.445 49 V N -0.183 119.767 119.914 0.059 0.000 2.295 49 V HA -0.259 3.871 4.120 0.017 0.000 0.246 49 V C 3.065 179.122 176.094 -0.061 0.000 1.049 49 V CA 1.971 64.276 62.300 0.008 0.000 1.024 49 V CB -1.319 30.502 31.823 -0.003 0.000 0.648 49 V HN 0.637 nan 8.190 nan 0.000 0.447 50 A N -1.056 121.701 122.820 -0.105 0.000 1.883 50 A HA -0.256 4.075 4.320 0.017 0.000 0.217 50 A C 2.092 179.459 177.584 -0.361 0.000 1.186 50 A CA 2.060 53.945 52.037 -0.253 0.000 0.624 50 A CB -0.806 17.997 19.000 -0.329 0.000 0.822 50 A HN 0.558 nan 8.150 nan 0.000 0.444 51 Y N -0.348 119.841 120.300 -0.184 0.000 2.242 51 Y HA -0.142 4.419 4.550 0.018 0.000 0.291 51 Y C 2.644 178.332 175.900 -0.354 0.000 1.137 51 Y CA 1.374 59.330 58.100 -0.240 0.000 1.181 51 Y CB -0.483 37.935 38.460 -0.070 0.000 0.989 51 Y HN 0.098 nan 8.280 nan 0.000 0.527 52 V N -1.247 118.586 119.914 -0.134 0.000 2.343 52 V HA -0.272 3.858 4.120 0.017 0.000 0.247 52 V C 2.241 178.128 176.094 -0.345 0.000 1.051 52 V CA 1.594 63.710 62.300 -0.306 0.000 1.036 52 V CB -0.862 30.922 31.823 -0.066 0.000 0.654 52 V HN 0.211 nan 8.190 nan 0.000 0.451 53 V N -0.471 119.302 119.914 -0.235 0.000 2.287 53 V HA -0.358 3.772 4.120 0.017 0.000 0.248 53 V C 2.371 178.317 176.094 -0.246 0.000 1.053 53 V CA 2.528 64.708 62.300 -0.201 0.000 1.027 53 V CB -0.574 31.154 31.823 -0.159 0.000 0.646 53 V HN 0.464 nan 8.190 nan 0.000 0.447 54 M N -0.379 118.979 119.600 -0.403 0.000 2.175 54 M HA -0.122 4.369 4.480 0.017 0.000 0.264 54 M C 2.361 178.469 176.300 -0.320 0.000 1.063 54 M CA 1.939 56.931 55.300 -0.514 0.000 1.119 54 M CB -0.569 31.152 32.600 -1.465 0.000 1.377 54 M HN 0.404 nan 8.290 nan 0.000 0.415 55 A N 0.341 122.880 122.820 -0.469 0.000 1.972 55 A HA -0.101 4.229 4.320 0.017 0.000 0.219 55 A C 1.939 179.345 177.584 -0.296 0.000 1.169 55 A CA 1.254 53.005 52.037 -0.477 0.000 0.635 55 A CB -0.836 17.206 19.000 -1.596 0.000 0.810 55 A HN 0.489 nan 8.150 nan 0.000 0.446 56 L N -1.037 120.027 121.223 -0.265 0.000 2.599 56 L HA 0.171 4.521 4.340 0.017 0.000 0.230 56 L C 1.548 178.326 176.870 -0.154 0.000 1.141 56 L CA 0.476 55.260 54.840 -0.095 0.000 0.877 56 L CB -0.279 41.741 42.059 -0.065 0.000 1.009 56 L HN 0.578 nan 8.230 nan 0.000 0.447 57 G N 0.237 108.895 108.800 -0.236 0.000 2.147 57 G HA2 -0.228 3.742 3.960 0.017 0.000 0.244 57 G HA3 -0.228 3.742 3.960 0.017 0.000 0.244 57 G C -0.010 174.538 174.900 -0.586 0.000 1.005 57 G CA 0.064 44.732 45.100 -0.720 0.000 0.713 57 G HN 0.125 nan 8.290 nan 0.000 0.515 58 V N -0.496 119.290 119.914 -0.213 0.000 2.483 58 V HA 0.792 4.923 4.120 0.017 0.000 0.295 58 V C 1.497 177.664 176.094 0.122 0.000 1.035 58 V CA 0.585 62.840 62.300 -0.074 0.000 0.896 58 V CB 1.279 33.062 31.823 -0.067 0.000 0.986 58 V HN 1.873 nan 8.190 nan 0.000 0.447 59 G N 2.917 111.801 108.800 0.141 0.000 2.141 59 G HA2 -0.210 3.760 3.960 0.017 0.000 0.242 59 G HA3 -0.210 3.760 3.960 0.017 0.000 0.242 59 G C -0.396 174.712 174.900 0.346 0.000 0.982 59 G CA -0.365 44.849 45.100 0.189 0.000 0.662 59 G HN 0.575 nan 8.290 nan 0.000 0.527 60 W N 0.183 121.505 121.300 0.036 0.000 2.345 60 W HA 0.579 5.249 4.660 0.017 0.000 0.308 60 W C 0.180 176.656 176.519 -0.070 0.000 1.273 60 W CA -0.863 56.491 57.345 0.014 0.000 1.243 60 W CB 1.153 30.664 29.460 0.086 0.000 1.260 60 W HN 0.127 nan 8.180 nan 0.000 0.509 61 V N 6.530 126.454 119.914 0.016 0.000 2.305 61 V HA 0.193 4.323 4.120 0.017 0.000 0.275 61 V C -2.066 173.973 176.094 -0.092 0.000 1.020 61 V CA -1.992 60.296 62.300 -0.019 0.000 0.811 61 V CB 1.515 33.328 31.823 -0.018 0.000 1.031 61 V HN 0.270 nan 8.190 nan 0.000 0.439 62 P HA 0.096 nan 4.420 nan 0.000 0.238 62 P C 0.202 177.461 177.300 -0.069 0.000 1.729 62 P CA 0.333 63.398 63.100 -0.058 0.000 1.055 62 P CB -0.009 31.687 31.700 -0.006 0.000 1.980 63 V N 1.738 121.592 119.914 -0.101 0.000 2.999 63 V HA 0.068 4.198 4.120 0.017 0.000 0.307 63 V C 1.152 177.192 176.094 -0.090 0.000 1.084 63 V CA -0.216 62.025 62.300 -0.098 0.000 1.155 63 V CB -0.177 31.569 31.823 -0.128 0.000 0.975 63 V HN 0.486 nan 8.190 nan 0.000 0.490 64 A N 4.133 126.907 122.820 -0.077 0.000 1.829 64 A HA -0.164 4.166 4.320 0.017 0.000 0.338 64 A C 0.995 178.540 177.584 -0.065 0.000 0.916 64 A CA 1.231 53.229 52.037 -0.065 0.000 1.518 64 A CB -1.371 17.589 19.000 -0.066 0.000 0.646 64 A HN 1.191 nan 8.150 nan 0.000 0.228 65 E N -1.092 119.077 120.200 -0.052 0.000 2.883 65 E HA -0.305 4.056 4.350 0.017 0.000 0.271 65 E C 0.400 176.962 176.600 -0.062 0.000 1.049 65 E CA 1.389 57.762 56.400 -0.046 0.000 0.817 65 E CB -1.398 28.280 29.700 -0.037 0.000 1.407 65 E HN 1.082 nan 8.360 nan 0.000 0.434 66 R N -1.167 119.282 120.500 -0.085 0.000 2.799 66 R HA 0.643 4.994 4.340 0.017 0.000 0.270 66 R C -1.148 175.061 176.300 -0.151 0.000 1.010 66 R CA -0.868 55.162 56.100 -0.115 0.000 0.916 66 R CB 1.561 31.776 30.300 -0.142 0.000 1.228 66 R HN -0.104 nan 8.270 nan 0.000 0.469 67 T N 1.534 115.962 114.554 -0.209 0.000 2.815 67 T HA 0.422 4.783 4.350 0.017 0.000 0.289 67 T C -0.166 174.194 174.700 -0.566 0.000 1.000 67 T CA -0.634 61.253 62.100 -0.356 0.000 0.958 67 T CB 1.273 69.924 68.868 -0.362 0.000 0.944 67 T HN 0.483 nan 8.240 nan 0.000 0.442 68 V N 0.435 120.016 119.914 -0.556 0.000 2.815 68 V HA 0.795 4.925 4.120 0.017 0.000 0.314 68 V C -1.114 174.592 176.094 -0.647 0.000 1.064 68 V CA -1.292 60.727 62.300 -0.468 0.000 0.952 68 V CB 1.390 33.145 31.823 -0.113 0.000 1.020 68 V HN 0.700 nan 8.190 nan 0.000 0.439 69 F N 1.458 121.392 119.950 -0.026 0.000 2.382 69 F HA 0.744 5.281 4.527 0.018 0.000 0.361 69 F C 1.253 177.001 175.800 -0.086 0.000 1.109 69 F CA -0.159 57.749 58.000 -0.152 0.000 1.031 69 F CB 1.469 40.265 39.000 -0.341 0.000 1.234 69 F HN 0.720 nan 8.300 nan 0.000 0.445 70 A N 4.632 127.545 122.820 0.155 0.000 1.883 70 A HA -0.101 4.229 4.320 0.017 0.000 0.217 70 A C -0.442 177.097 177.584 -0.076 0.000 1.186 70 A CA 1.663 53.807 52.037 0.178 0.000 0.624 70 A CB -1.528 17.580 19.000 0.181 0.000 0.822 70 A HN 0.560 nan 8.150 nan 0.000 0.444 71 P HA -0.195 nan 4.420 nan 0.000 0.218 71 P C 1.688 178.703 177.300 -0.475 0.000 1.148 71 P CA 1.466 64.391 63.100 -0.291 0.000 0.822 71 P CB -0.160 31.364 31.700 -0.293 0.000 0.784 72 R N -0.746 119.381 120.500 -0.621 0.000 2.080 72 R HA -0.199 4.151 4.340 0.017 0.000 0.236 72 R C 1.974 177.469 176.300 -1.340 0.000 1.137 72 R CA 1.810 57.299 56.100 -1.018 0.000 0.943 72 R CB -0.949 28.662 30.300 -1.149 0.000 0.846 72 R HN 0.145 nan 8.270 nan 0.000 0.431 73 Y N 0.570 120.398 120.300 -0.787 0.000 2.293 73 Y HA -0.125 4.436 4.550 0.018 0.000 0.291 73 Y C 2.274 177.839 175.900 -0.558 0.000 1.137 73 Y CA 0.543 58.246 58.100 -0.663 0.000 1.202 73 Y CB -0.132 38.118 38.460 -0.349 0.000 0.990 73 Y HN 0.088 nan 8.280 nan 0.000 0.537 74 I N 0.087 120.371 120.570 -0.477 0.000 2.252 74 I HA -0.258 3.922 4.170 0.017 0.000 0.245 74 I C 2.317 178.294 176.117 -0.233 0.000 1.102 74 I CA 1.449 62.516 61.300 -0.388 0.000 1.385 74 I CB -1.231 36.570 38.000 -0.331 0.000 1.064 74 I HN 0.271 nan 8.210 nan 0.000 0.414 75 D N 0.584 120.827 120.400 -0.262 0.000 2.106 75 D HA -0.264 4.387 4.640 0.017 0.000 0.191 75 D C 2.158 178.476 176.300 0.030 0.000 0.997 75 D CA 1.650 55.567 54.000 -0.138 0.000 0.834 75 D CB -0.205 40.471 40.800 -0.207 0.000 0.956 75 D HN 0.253 nan 8.370 nan 0.000 0.448 76 W N 1.017 122.200 121.300 -0.195 0.000 2.335 76 W HA -0.058 4.612 4.660 0.017 0.000 0.311 76 W C 2.714 179.135 176.519 -0.164 0.000 1.213 76 W CA 0.154 57.374 57.345 -0.208 0.000 1.274 76 W CB -1.315 28.017 29.460 -0.213 0.000 1.148 76 W HN 0.090 nan 8.180 nan 0.000 0.498 77 I N -0.186 120.443 120.570 0.098 0.000 2.264 77 I HA -0.325 3.855 4.170 0.017 0.000 0.248 77 I C 2.174 178.296 176.117 0.009 0.000 1.111 77 I CA 1.374 62.692 61.300 0.030 0.000 1.382 77 I CB -0.591 37.387 38.000 -0.037 0.000 1.060 77 I HN -0.103 nan 8.210 nan 0.000 0.418 78 L N -0.623 120.596 121.223 -0.007 0.000 2.354 78 L HA -0.030 4.320 4.340 0.017 0.000 0.212 78 L C 2.565 179.440 176.870 0.008 0.000 1.091 78 L CA 1.192 56.026 54.840 -0.009 0.000 0.828 78 L CB -0.616 41.426 42.059 -0.028 0.000 0.973 78 L HN 0.352 nan 8.230 nan 0.000 0.461 79 T N -4.603 109.963 114.554 0.019 0.000 3.010 79 T HA -0.092 4.268 4.350 0.017 0.000 0.252 79 T C 1.957 176.664 174.700 0.012 0.000 1.047 79 T CA 0.957 63.069 62.100 0.021 0.000 1.140 79 T CB -0.587 68.299 68.868 0.030 0.000 0.885 79 T HN 0.319 nan 8.240 nan 0.000 0.464 80 T N 1.062 115.599 114.554 -0.029 0.000 2.759 80 T HA -0.009 4.351 4.350 0.017 0.000 0.269 80 T C -0.107 174.696 174.700 0.172 0.000 1.042 80 T CA 1.119 63.217 62.100 -0.004 0.000 1.140 80 T CB -1.729 66.975 68.868 -0.273 0.000 0.864 80 T HN 0.371 nan 8.240 nan 0.000 0.455 81 P HA 0.093 nan 4.420 nan 0.000 0.223 81 P C 1.658 179.054 177.300 0.161 0.000 1.151 81 P CA 0.646 63.829 63.100 0.137 0.000 0.787 81 P CB -0.205 31.536 31.700 0.069 0.000 0.788 82 L N -1.063 120.237 121.223 0.130 0.000 2.179 82 L HA -0.047 4.304 4.340 0.017 0.000 0.208 82 L C 2.745 179.755 176.870 0.234 0.000 1.096 82 L CA 0.911 55.861 54.840 0.184 0.000 0.779 82 L CB -0.665 41.465 42.059 0.119 0.000 0.922 82 L HN -0.144 nan 8.230 nan 0.000 0.443 83 I N -0.742 119.904 120.570 0.125 0.000 2.179 83 I HA -0.253 3.927 4.170 0.017 0.000 0.242 83 I C 2.463 178.687 176.117 0.180 0.000 1.088 83 I CA 1.032 62.335 61.300 0.005 0.000 1.357 83 I CB -0.246 37.725 38.000 -0.049 0.000 1.051 83 I HN -0.015 nan 8.210 nan 0.000 0.409 84 V N 0.269 120.325 119.914 0.235 0.000 2.407 84 V HA -0.323 3.808 4.120 0.017 0.000 0.248 84 V C 2.301 178.620 176.094 0.376 0.000 1.055 84 V CA 1.949 64.396 62.300 0.245 0.000 1.049 84 V CB -0.812 31.151 31.823 0.234 0.000 0.662 84 V HN 0.433 nan 8.190 nan 0.000 0.455 85 Y N 0.206 120.658 120.300 0.253 0.000 2.145 85 Y HA -0.280 4.280 4.550 0.018 0.000 0.286 85 Y C 2.228 178.326 175.900 0.330 0.000 1.145 85 Y CA 1.646 59.905 58.100 0.266 0.000 1.148 85 Y CB -0.643 37.838 38.460 0.034 0.000 0.981 85 Y HN 0.272 nan 8.280 nan 0.000 0.507 86 F N 0.242 120.231 119.950 0.067 0.000 2.095 86 F HA -0.249 4.287 4.527 0.016 0.000 0.298 86 F C 2.043 177.948 175.800 0.176 0.000 1.104 86 F CA 1.898 59.921 58.000 0.038 0.000 1.232 86 F CB -0.666 38.457 39.000 0.204 0.000 0.987 86 F HN 0.066 nan 8.300 nan 0.000 0.475 87 L N -0.354 121.202 121.223 0.555 0.000 2.046 87 L HA -0.160 4.190 4.340 0.017 0.000 0.208 87 L C 2.785 179.853 176.870 0.329 0.000 1.077 87 L CA 1.363 56.491 54.840 0.481 0.000 0.747 87 L CB -1.573 40.704 42.059 0.364 0.000 0.896 87 L HN 0.332 nan 8.230 nan 0.000 0.432 88 G N -0.111 108.829 108.800 0.232 0.000 2.422 88 G HA2 -0.195 3.775 3.960 0.017 0.000 0.218 88 G HA3 -0.195 3.775 3.960 0.017 0.000 0.218 88 G C 1.652 176.516 174.900 -0.059 0.000 1.146 88 G CA 0.434 45.511 45.100 -0.039 0.000 0.769 88 G HN 0.212 nan 8.290 nan 0.000 0.547 89 L N -0.188 121.083 121.223 0.080 0.000 2.046 89 L HA 0.011 4.361 4.340 0.017 0.000 0.208 89 L C 2.903 179.797 176.870 0.039 0.000 1.077 89 L CA 0.589 55.405 54.840 -0.040 0.000 0.747 89 L CB -0.320 41.425 42.059 -0.523 0.000 0.896 89 L HN 0.194 nan 8.230 nan 0.000 0.432 90 L N -0.543 120.734 121.223 0.090 0.000 2.046 90 L HA -0.186 4.165 4.340 0.017 0.000 0.208 90 L C 2.766 179.607 176.870 -0.048 0.000 1.077 90 L CA 1.148 56.035 54.840 0.079 0.000 0.747 90 L CB -0.680 41.487 42.059 0.181 0.000 0.896 90 L HN 0.243 nan 8.230 nan 0.000 0.432 91 A N -0.345 122.376 122.820 -0.164 0.000 2.067 91 A HA 0.104 4.435 4.320 0.017 0.000 0.219 91 A C 1.677 179.106 177.584 -0.259 0.000 1.158 91 A CA 1.012 52.810 52.037 -0.398 0.000 0.661 91 A CB -0.591 18.072 19.000 -0.563 0.000 0.801 91 A HN 0.559 nan 8.150 nan 0.000 0.452 92 G N -0.951 107.742 108.800 -0.178 0.000 2.248 92 G HA2 -0.176 3.795 3.960 0.017 0.000 0.252 92 G HA3 -0.176 3.795 3.960 0.017 0.000 0.252 92 G C -0.062 174.730 174.900 -0.181 0.000 1.085 92 G CA 0.162 45.186 45.100 -0.127 0.000 0.845 92 G HN 0.448 nan 8.290 nan 0.000 0.494 93 L N 0.309 121.324 121.223 -0.347 0.000 2.464 93 L HA 0.472 4.822 4.340 0.017 0.000 0.264 93 L C 0.959 177.686 176.870 -0.237 0.000 1.199 93 L CA -0.314 54.246 54.840 -0.465 0.000 0.818 93 L CB 0.341 41.796 42.059 -1.007 0.000 1.102 93 L HN 0.503 nan 8.230 nan 0.000 0.473 94 D N -0.599 119.727 120.400 -0.122 0.000 2.437 94 D HA 0.201 4.851 4.640 0.017 0.000 0.259 94 D C 0.766 177.170 176.300 0.172 0.000 1.118 94 D CA -0.711 53.319 54.000 0.050 0.000 1.017 94 D CB 0.915 41.726 40.800 0.018 0.000 1.120 94 D HN 0.330 nan 8.370 nan 0.000 0.541 95 S N -0.626 115.194 115.700 0.201 0.000 2.372 95 S HA -0.264 4.216 4.470 0.017 0.000 0.227 95 S C 1.730 176.424 174.600 0.156 0.000 1.044 95 S CA 1.796 60.120 58.200 0.207 0.000 1.050 95 S CB -0.431 62.831 63.200 0.104 0.000 0.901 95 S HN 0.584 nan 8.310 nan 0.000 0.447 96 R N 1.578 122.127 120.500 0.081 0.000 2.082 96 R HA -0.103 4.247 4.340 0.017 0.000 0.234 96 R C 1.940 178.252 176.300 0.021 0.000 1.136 96 R CA 2.133 58.258 56.100 0.043 0.000 0.935 96 R CB -0.881 29.433 30.300 0.023 0.000 0.842 96 R HN 0.509 nan 8.270 nan 0.000 0.430 97 E N -0.786 119.404 120.200 -0.017 0.000 2.085 97 E HA -0.179 4.181 4.350 0.017 0.000 0.194 97 E C 1.925 178.467 176.600 -0.097 0.000 0.994 97 E CA 1.458 57.799 56.400 -0.098 0.000 0.801 97 E CB -0.291 29.312 29.700 -0.161 0.000 0.743 97 E HN 0.251 nan 8.360 nan 0.000 0.453 98 F N 0.749 120.684 119.950 -0.024 0.000 2.126 98 F HA -0.109 4.428 4.527 0.016 0.000 0.299 98 F C 2.494 178.278 175.800 -0.026 0.000 1.096 98 F CA 1.532 59.534 58.000 0.002 0.000 1.255 98 F CB -0.964 38.066 39.000 0.051 0.000 0.997 98 F HN 0.069 nan 8.300 nan 0.000 0.479 99 G N -0.111 108.789 108.800 0.167 0.000 2.442 99 G HA2 -0.223 3.747 3.960 0.017 0.000 0.219 99 G HA3 -0.223 3.747 3.960 0.017 0.000 0.219 99 G C 1.836 176.734 174.900 -0.003 0.000 1.141 99 G CA 1.025 46.165 45.100 0.067 0.000 0.763 99 G HN 0.366 nan 8.290 nan 0.000 0.554 100 I N 0.927 121.454 120.570 -0.072 0.000 2.163 100 I HA -0.169 4.011 4.170 0.017 0.000 0.240 100 I C 2.954 178.934 176.117 -0.230 0.000 1.081 100 I CA 1.329 62.512 61.300 -0.195 0.000 1.353 100 I CB -0.321 37.449 38.000 -0.382 0.000 1.054 100 I HN 0.181 nan 8.210 nan 0.000 0.407 101 V N -1.062 118.720 119.914 -0.220 0.000 2.515 101 V HA -0.177 3.953 4.120 0.017 0.000 0.250 101 V C 2.308 178.409 176.094 0.012 0.000 1.058 101 V CA 1.244 63.466 62.300 -0.131 0.000 1.064 101 V CB -0.790 30.991 31.823 -0.070 0.000 0.675 101 V HN 0.253 nan 8.190 nan 0.000 0.461 102 I N 1.311 121.916 120.570 0.058 0.000 2.394 102 I HA -0.136 4.044 4.170 0.017 0.000 0.251 102 I C 2.600 178.744 176.117 0.046 0.000 1.136 102 I CA 1.906 63.254 61.300 0.080 0.000 1.425 102 I CB -1.728 36.320 38.000 0.080 0.000 1.079 102 I HN 0.358 nan 8.210 nan 0.000 0.425 103 T N 1.719 116.283 114.554 0.017 0.000 2.701 103 T HA -0.095 4.265 4.350 0.017 0.000 0.263 103 T C 2.167 176.882 174.700 0.025 0.000 1.040 103 T CA 1.120 63.228 62.100 0.013 0.000 1.147 103 T CB -0.342 68.524 68.868 -0.004 0.000 0.865 103 T HN 0.211 nan 8.240 nan 0.000 0.426 104 L N 1.108 122.341 121.223 0.016 0.000 2.012 104 L HA -0.160 4.190 4.340 0.017 0.000 0.210 104 L C 2.600 179.520 176.870 0.085 0.000 1.073 104 L CA 1.541 56.410 54.840 0.047 0.000 0.748 104 L CB -0.673 41.415 42.059 0.049 0.000 0.891 104 L HN 0.314 nan 8.230 nan 0.000 0.431 105 N N -0.622 118.141 118.700 0.105 0.000 2.104 105 N HA -0.184 4.566 4.740 0.017 0.000 0.190 105 N C 1.649 177.220 175.510 0.103 0.000 1.024 105 N CA 1.949 55.090 53.050 0.153 0.000 0.853 105 N CB 0.038 38.636 38.487 0.185 0.000 1.008 105 N HN 0.141 nan 8.380 nan 0.000 0.424 106 T N -0.601 113.997 114.554 0.074 0.000 2.821 106 T HA -0.061 4.299 4.350 0.017 0.000 0.267 106 T C 1.902 176.633 174.700 0.053 0.000 1.046 106 T CA 1.030 63.164 62.100 0.057 0.000 1.139 106 T CB -0.285 68.609 68.868 0.043 0.000 0.871 106 T HN 0.034 nan 8.240 nan 0.000 0.454 107 V N 1.341 121.283 119.914 0.046 0.000 2.295 107 V HA -0.167 3.963 4.120 0.017 0.000 0.246 107 V C 2.652 178.757 176.094 0.018 0.000 1.049 107 V CA 1.353 63.671 62.300 0.030 0.000 1.024 107 V CB -0.745 31.093 31.823 0.025 0.000 0.648 107 V HN 0.318 nan 8.190 nan 0.000 0.447 108 V N -0.835 119.098 119.914 0.032 0.000 2.255 108 V HA -0.351 3.779 4.120 0.017 0.000 0.247 108 V C 2.453 178.543 176.094 -0.007 0.000 1.051 108 V CA 2.407 64.705 62.300 -0.003 0.000 1.018 108 V CB -0.679 31.181 31.823 0.061 0.000 0.641 108 V HN 0.421 nan 8.190 nan 0.000 0.445 109 M N -0.717 118.910 119.600 0.045 0.000 2.117 109 M HA -0.073 4.417 4.480 0.017 0.000 0.262 109 M C 1.993 178.388 176.300 0.158 0.000 1.065 109 M CA 1.614 56.985 55.300 0.118 0.000 1.114 109 M CB -1.031 31.632 32.600 0.105 0.000 1.361 109 M HN 0.200 nan 8.290 nan 0.000 0.408 110 L N -1.158 120.135 121.223 0.116 0.000 2.093 110 L HA -0.168 4.182 4.340 0.017 0.000 0.208 110 L C 2.485 179.417 176.870 0.103 0.000 1.085 110 L CA 1.080 56.010 54.840 0.150 0.000 0.755 110 L CB -0.982 41.138 42.059 0.101 0.000 0.904 110 L HN 0.293 nan 8.230 nan 0.000 0.435 111 A N 0.427 123.260 122.820 0.021 0.000 1.877 111 A HA -0.146 4.185 4.320 0.017 0.000 0.216 111 A C 2.405 179.939 177.584 -0.083 0.000 1.186 111 A CA 1.836 53.840 52.037 -0.055 0.000 0.620 111 A CB -1.273 17.651 19.000 -0.127 0.000 0.822 111 A HN 0.436 nan 8.150 nan 0.000 0.443 112 G N -1.322 107.436 108.800 -0.070 0.000 2.418 112 G HA2 -0.188 3.782 3.960 0.017 0.000 0.217 112 G HA3 -0.188 3.782 3.960 0.017 0.000 0.217 112 G C 1.435 176.347 174.900 0.020 0.000 1.158 112 G CA 1.169 46.230 45.100 -0.065 0.000 0.771 112 G HN 0.438 nan 8.290 nan 0.000 0.545 113 F N 2.636 122.481 119.950 -0.176 0.000 2.051 113 F HA 0.064 4.601 4.527 0.018 0.000 0.296 113 F C 2.773 178.435 175.800 -0.230 0.000 1.122 113 F CA 1.105 58.896 58.000 -0.349 0.000 1.201 113 F CB -0.830 38.119 39.000 -0.084 0.000 0.978 113 F HN 0.235 nan 8.300 nan 0.000 0.472 114 A N 0.378 123.048 122.820 -0.250 0.000 1.883 114 A HA -0.106 4.224 4.320 0.017 0.000 0.217 114 A C 2.542 180.010 177.584 -0.192 0.000 1.186 114 A CA 1.972 53.814 52.037 -0.324 0.000 0.624 114 A CB -1.837 17.067 19.000 -0.161 0.000 0.822 114 A HN 0.547 nan 8.150 nan 0.000 0.444 115 G N -0.723 108.055 108.800 -0.037 0.000 2.442 115 G HA2 -0.003 3.967 3.960 0.017 0.000 0.219 115 G HA3 -0.003 3.967 3.960 0.017 0.000 0.219 115 G C 1.678 176.675 174.900 0.162 0.000 1.141 115 G CA 1.432 46.617 45.100 0.142 0.000 0.763 115 G HN 0.859 nan 8.290 nan 0.000 0.554 116 A N 0.292 123.156 122.820 0.073 0.000 1.969 116 A HA 0.140 4.470 4.320 0.017 0.000 0.218 116 A C 2.199 179.656 177.584 -0.211 0.000 1.169 116 A CA 1.482 53.429 52.037 -0.150 0.000 0.635 116 A CB -0.179 18.571 19.000 -0.417 0.000 0.810 116 A HN 0.320 nan 8.150 nan 0.000 0.445 117 M N -0.376 119.066 119.600 -0.263 0.000 2.495 117 M HA 0.201 4.691 4.480 0.017 0.000 0.237 117 M C -0.113 176.073 176.300 -0.190 0.000 1.131 117 M CA 0.441 55.590 55.300 -0.252 0.000 1.032 117 M CB -0.146 32.221 32.600 -0.388 0.000 1.513 117 M HN 0.032 nan 8.290 nan 0.000 0.488 118 V N 2.725 122.544 119.914 -0.158 0.000 2.370 118 V HA 0.344 4.475 4.120 0.017 0.000 0.283 118 V C -2.234 173.790 176.094 -0.116 0.000 1.023 118 V CA -1.506 60.721 62.300 -0.121 0.000 0.857 118 V CB 1.619 33.384 31.823 -0.096 0.000 0.985 118 V HN 0.106 nan 8.190 nan 0.000 0.443 119 P HA 0.576 nan 4.420 nan 0.000 0.278 119 P C 0.203 177.460 177.300 -0.072 0.000 1.238 119 P CA 0.580 63.625 63.100 -0.092 0.000 0.794 119 P CB 1.039 32.696 31.700 -0.072 0.000 0.955 120 G N 1.555 110.316 108.800 -0.065 0.000 2.707 120 G HA2 -0.188 3.783 3.960 0.017 0.000 0.686 120 G HA3 -0.188 3.783 3.960 0.017 0.000 0.686 120 G C 0.629 175.518 174.900 -0.018 0.000 1.315 120 G CA -0.254 44.832 45.100 -0.025 0.000 0.832 120 G HN 0.634 nan 8.290 nan 0.000 0.573 121 I N -1.893 118.719 120.570 0.071 0.000 2.800 121 I HA -0.004 4.176 4.170 0.017 0.000 0.266 121 I C 1.764 177.969 176.117 0.147 0.000 1.249 121 I CA 2.240 63.659 61.300 0.198 0.000 1.458 121 I CB -0.123 38.003 38.000 0.209 0.000 1.093 121 I HN 0.715 nan 8.210 nan 0.000 0.466 122 E N 2.868 123.100 120.200 0.054 0.000 2.204 122 E HA -0.257 4.104 4.350 0.017 0.000 0.195 122 E C 2.352 178.970 176.600 0.031 0.000 0.990 122 E CA 1.316 57.742 56.400 0.044 0.000 0.821 122 E CB -0.045 29.661 29.700 0.010 0.000 0.750 122 E HN 0.760 nan 8.360 nan 0.000 0.477 123 R N -0.660 119.815 120.500 -0.043 0.000 2.152 123 R HA -0.158 4.192 4.340 0.017 0.000 0.232 123 R C 1.502 177.825 176.300 0.040 0.000 1.117 123 R CA 1.358 57.438 56.100 -0.034 0.000 0.981 123 R CB -0.619 29.608 30.300 -0.122 0.000 0.870 123 R HN 0.194 nan 8.270 nan 0.000 0.451 124 Y N 1.170 121.582 120.300 0.188 0.000 2.373 124 Y HA 0.131 4.691 4.550 0.017 0.000 0.293 124 Y C 2.721 178.721 175.900 0.168 0.000 1.129 124 Y CA 0.645 58.860 58.100 0.191 0.000 1.226 124 Y CB -0.284 38.245 38.460 0.114 0.000 1.000 124 Y HN 0.234 nan 8.280 nan 0.000 0.549 125 A N -0.108 122.852 122.820 0.233 0.000 1.897 125 A HA -0.091 4.239 4.320 0.017 0.000 0.215 125 A C 2.192 179.831 177.584 0.091 0.000 1.181 125 A CA 1.207 53.329 52.037 0.142 0.000 0.620 125 A CB -0.954 18.102 19.000 0.093 0.000 0.821 125 A HN 0.438 nan 8.150 nan 0.000 0.443 126 L N -1.951 119.313 121.223 0.069 0.000 2.093 126 L HA -0.133 4.218 4.340 0.017 0.000 0.208 126 L C 2.452 179.288 176.870 -0.057 0.000 1.085 126 L CA 1.494 56.335 54.840 0.001 0.000 0.755 126 L CB -0.523 41.532 42.059 -0.008 0.000 0.904 126 L HN 0.529 nan 8.230 nan 0.000 0.435 127 F N 0.960 120.793 119.950 -0.195 0.000 2.134 127 F HA -0.143 4.394 4.527 0.017 0.000 0.299 127 F C 2.238 177.924 175.800 -0.190 0.000 1.097 127 F CA 1.584 59.357 58.000 -0.378 0.000 1.264 127 F CB -0.617 38.147 39.000 -0.394 0.000 1.001 127 F HN -0.012 nan 8.300 nan 0.000 0.479 128 G N 0.617 109.441 108.800 0.041 0.000 2.440 128 G HA2 -0.355 3.616 3.960 0.017 0.000 0.218 128 G HA3 -0.355 3.616 3.960 0.017 0.000 0.218 128 G C 1.738 176.559 174.900 -0.132 0.000 1.154 128 G CA 0.970 46.054 45.100 -0.027 0.000 0.767 128 G HN 0.502 nan 8.290 nan 0.000 0.552 129 M N 0.857 120.397 119.600 -0.101 0.000 2.080 129 M HA -0.003 4.487 4.480 0.017 0.000 0.260 129 M C 2.596 178.815 176.300 -0.135 0.000 1.068 129 M CA 2.180 57.428 55.300 -0.086 0.000 1.109 129 M CB -0.394 32.172 32.600 -0.057 0.000 1.342 129 M HN 0.212 nan 8.290 nan 0.000 0.405 130 G N -0.616 108.040 108.800 -0.240 0.000 2.418 130 G HA2 -0.141 3.830 3.960 0.017 0.000 0.217 130 G HA3 -0.141 3.830 3.960 0.017 0.000 0.217 130 G C 1.509 176.243 174.900 -0.276 0.000 1.158 130 G CA 0.901 45.844 45.100 -0.263 0.000 0.771 130 G HN 0.644 nan 8.290 nan 0.000 0.545 131 A N 0.186 122.714 122.820 -0.486 0.000 1.908 131 A HA 0.031 4.361 4.320 0.017 0.000 0.218 131 A C 2.606 180.157 177.584 -0.056 0.000 1.181 131 A CA 1.971 53.798 52.037 -0.348 0.000 0.627 131 A CB -0.653 18.051 19.000 -0.494 0.000 0.818 131 A HN 0.274 nan 8.150 nan 0.000 0.445 132 V N -0.258 119.617 119.914 -0.065 0.000 2.358 132 V HA -0.208 3.922 4.120 0.017 0.000 0.246 132 V C 3.035 179.148 176.094 0.032 0.000 1.047 132 V CA 1.818 64.117 62.300 -0.003 0.000 1.035 132 V CB -1.252 30.564 31.823 -0.012 0.000 0.658 132 V HN 0.613 nan 8.190 nan 0.000 0.452 133 A N -0.366 122.472 122.820 0.030 0.000 1.933 133 A HA -0.242 4.089 4.320 0.017 0.000 0.218 133 A C 2.106 179.766 177.584 0.125 0.000 1.175 133 A CA 1.969 54.046 52.037 0.066 0.000 0.628 133 A CB -0.705 18.325 19.000 0.049 0.000 0.814 133 A HN 0.523 nan 8.150 nan 0.000 0.444 134 F N 0.665 120.606 119.950 -0.015 0.000 2.134 134 F HA -0.122 4.415 4.527 0.016 0.000 0.299 134 F C 1.862 177.699 175.800 0.061 0.000 1.097 134 F CA 1.583 59.600 58.000 0.028 0.000 1.264 134 F CB -0.329 38.660 39.000 -0.018 0.000 1.001 134 F HN 0.141 nan 8.300 nan 0.000 0.479 135 L N -0.268 120.951 121.223 -0.006 0.000 2.083 135 L HA -0.140 4.210 4.340 0.017 0.000 0.209 135 L C 2.772 179.620 176.870 -0.037 0.000 1.083 135 L CA 1.282 56.074 54.840 -0.080 0.000 0.752 135 L CB -1.569 40.499 42.059 0.015 0.000 0.899 135 L HN 0.335 nan 8.230 nan 0.000 0.433 136 G N 0.163 108.986 108.800 0.039 0.000 2.402 136 G HA2 -0.262 3.708 3.960 0.017 0.000 0.216 136 G HA3 -0.262 3.708 3.960 0.017 0.000 0.216 136 G C 1.572 176.621 174.900 0.249 0.000 1.162 136 G CA 0.656 45.850 45.100 0.156 0.000 0.777 136 G HN 0.220 nan 8.290 nan 0.000 0.539 137 L N 0.962 122.245 121.223 0.101 0.000 2.017 137 L HA -0.016 4.334 4.340 0.017 0.000 0.208 137 L C 2.896 179.741 176.870 -0.042 0.000 1.073 137 L CA 1.510 56.391 54.840 0.070 0.000 0.745 137 L CB -0.676 41.399 42.059 0.027 0.000 0.894 137 L HN 0.074 nan 8.230 nan 0.000 0.432 138 V N -0.570 119.188 119.914 -0.260 0.000 2.282 138 V HA -0.365 3.765 4.120 0.017 0.000 0.249 138 V C 2.363 178.394 176.094 -0.104 0.000 1.057 138 V CA 2.240 64.375 62.300 -0.274 0.000 1.032 138 V CB -1.138 30.449 31.823 -0.394 0.000 0.645 138 V HN 0.705 nan 8.190 nan 0.000 0.447 139 Y N 0.135 120.354 120.300 -0.136 0.000 2.114 139 Y HA -0.329 4.232 4.550 0.018 0.000 0.282 139 Y C 2.358 178.157 175.900 -0.169 0.000 1.165 139 Y CA 1.843 59.850 58.100 -0.155 0.000 1.148 139 Y CB -0.747 37.592 38.460 -0.202 0.000 0.972 139 Y HN 0.308 nan 8.280 nan 0.000 0.504 140 Y N 0.023 120.116 120.300 -0.344 0.000 2.181 140 Y HA -0.240 4.320 4.550 0.017 0.000 0.288 140 Y C 2.473 178.205 175.900 -0.281 0.000 1.146 140 Y CA 1.945 59.807 58.100 -0.395 0.000 1.164 140 Y CB -0.593 37.787 38.460 -0.133 0.000 0.982 140 Y HN 0.150 nan 8.280 nan 0.000 0.515 141 L N -1.420 119.783 121.223 -0.033 0.000 2.083 141 L HA -0.193 4.158 4.340 0.017 0.000 0.209 141 L C 2.011 178.883 176.870 0.004 0.000 1.083 141 L CA 0.874 55.720 54.840 0.009 0.000 0.752 141 L CB -0.560 41.456 42.059 -0.070 0.000 0.899 141 L HN 0.064 nan 8.230 nan 0.000 0.433 142 V N -0.947 118.904 119.914 -0.105 0.000 3.052 142 V HA 0.070 4.200 4.120 0.017 0.000 0.254 142 V C 1.816 177.826 176.094 -0.140 0.000 1.100 142 V CA 1.208 63.457 62.300 -0.085 0.000 1.112 142 V CB -0.109 31.665 31.823 -0.082 0.000 0.738 142 V HN 0.486 nan 8.190 nan 0.000 0.469 143 G N 0.248 108.859 108.800 -0.314 0.000 2.766 143 G HA2 0.139 4.109 3.960 0.017 0.000 0.206 143 G HA3 0.139 4.109 3.960 0.017 0.000 0.206 143 G C -1.083 173.631 174.900 -0.311 0.000 2.072 143 G CA 0.384 45.256 45.100 -0.380 0.000 0.798 143 G HN 0.310 nan 8.290 nan 0.000 0.703 144 P HA -0.149 nan 4.420 nan 0.000 0.217 144 P C 2.156 179.355 177.300 -0.169 0.000 1.158 144 P CA 1.750 64.718 63.100 -0.220 0.000 0.887 144 P CB -0.055 31.540 31.700 -0.175 0.000 0.792 145 M N -2.256 117.249 119.600 -0.158 0.000 2.229 145 M HA -0.094 4.396 4.480 0.017 0.000 0.264 145 M C 1.845 177.927 176.300 -0.363 0.000 1.063 145 M CA 1.579 56.749 55.300 -0.216 0.000 1.114 145 M CB -0.962 31.579 32.600 -0.098 0.000 1.387 145 M HN -0.052 nan 8.290 nan 0.000 0.420 146 T N 0.301 114.738 114.554 -0.194 0.000 2.857 146 T HA -0.084 4.276 4.350 0.017 0.000 0.266 146 T C 1.531 176.125 174.700 -0.176 0.000 1.048 146 T CA 1.125 63.142 62.100 -0.140 0.000 1.139 146 T CB -0.139 68.746 68.868 0.027 0.000 0.874 146 T HN 0.473 nan 8.240 nan 0.000 0.455 147 E N 0.942 121.048 120.200 -0.156 0.000 2.106 147 E HA -0.062 4.298 4.350 0.017 0.000 0.192 147 E C 2.389 178.900 176.600 -0.150 0.000 0.984 147 E CA 0.897 57.221 56.400 -0.127 0.000 0.806 147 E CB -0.137 29.500 29.700 -0.106 0.000 0.750 147 E HN 0.297 nan 8.360 nan 0.000 0.458 148 S N 0.547 116.129 115.700 -0.197 0.000 2.368 148 S HA -0.116 4.364 4.470 0.017 0.000 0.224 148 S C 2.117 176.577 174.600 -0.234 0.000 1.029 148 S CA 1.053 59.131 58.200 -0.203 0.000 0.988 148 S CB -0.113 62.947 63.200 -0.232 0.000 0.838 148 S HN 0.330 nan 8.310 nan 0.000 0.462 149 A N 0.632 123.241 122.820 -0.353 0.000 1.972 149 A HA 0.014 4.345 4.320 0.017 0.000 0.219 149 A C 2.271 179.746 177.584 -0.181 0.000 1.169 149 A CA 1.805 53.631 52.037 -0.351 0.000 0.635 149 A CB -0.902 17.710 19.000 -0.646 0.000 0.810 149 A HN 0.547 nan 8.150 nan 0.000 0.446 150 S N -0.038 115.573 115.700 -0.147 0.000 2.500 150 S HA -0.093 4.387 4.470 0.017 0.000 0.239 150 S C 1.594 176.149 174.600 -0.075 0.000 0.989 150 S CA 0.896 59.043 58.200 -0.087 0.000 0.951 150 S CB -0.139 63.017 63.200 -0.073 0.000 0.759 150 S HN 0.569 nan 8.310 nan 0.000 0.523 151 Q N 0.436 120.184 119.800 -0.088 0.000 2.360 151 Q HA 0.207 4.557 4.340 0.017 0.000 0.202 151 Q C 0.595 176.561 176.000 -0.057 0.000 0.915 151 Q CA 0.299 56.062 55.803 -0.067 0.000 0.943 151 Q CB 0.238 28.935 28.738 -0.068 0.000 1.064 151 Q HN 0.397 nan 8.270 nan 0.000 0.511 152 R N 0.568 121.029 120.500 -0.066 0.000 2.603 152 R HA 0.338 4.688 4.340 0.017 0.000 0.231 152 R C 0.761 177.032 176.300 -0.049 0.000 1.263 152 R CA -0.323 55.747 56.100 -0.050 0.000 1.102 152 R CB -0.287 29.979 30.300 -0.058 0.000 1.527 152 R HN 0.087 nan 8.270 nan 0.000 0.554 153 S N -0.610 115.059 115.700 -0.052 0.000 2.589 153 S HA 0.005 4.485 4.470 0.017 0.000 0.265 153 S C 1.094 175.656 174.600 -0.065 0.000 1.342 153 S CA -0.289 57.865 58.200 -0.076 0.000 1.005 153 S CB 0.783 63.903 63.200 -0.132 0.000 0.909 153 S HN 0.447 nan 8.310 nan 0.000 0.555 154 S N 1.718 117.380 115.700 -0.064 0.000 2.382 154 S HA -0.011 4.469 4.470 0.017 0.000 0.228 154 S C 2.070 176.642 174.600 -0.047 0.000 1.027 154 S CA 1.238 59.409 58.200 -0.049 0.000 0.991 154 S CB -1.108 62.064 63.200 -0.046 0.000 0.823 154 S HN 0.946 nan 8.310 nan 0.000 0.469 155 G N 1.382 110.144 108.800 -0.064 0.000 2.408 155 G HA2 -0.085 3.885 3.960 0.017 0.000 0.217 155 G HA3 -0.085 3.885 3.960 0.017 0.000 0.217 155 G C 1.330 176.200 174.900 -0.051 0.000 1.150 155 G CA 0.451 45.515 45.100 -0.059 0.000 0.776 155 G HN 0.479 nan 8.290 nan 0.000 0.542 156 I N 0.328 120.866 120.570 -0.054 0.000 2.252 156 I HA -0.091 4.089 4.170 0.017 0.000 0.245 156 I C 2.666 178.788 176.117 0.008 0.000 1.102 156 I CA 1.346 62.622 61.300 -0.041 0.000 1.385 156 I CB -0.076 37.896 38.000 -0.048 0.000 1.064 156 I HN 0.109 nan 8.210 nan 0.000 0.414 157 K N 1.094 121.494 120.400 -0.001 0.000 2.057 157 K HA -0.184 4.147 4.320 0.017 0.000 0.207 157 K C 2.238 178.875 176.600 0.062 0.000 1.049 157 K CA 2.080 58.387 56.287 0.033 0.000 0.931 157 K CB -0.568 31.929 32.500 -0.006 0.000 0.714 157 K HN 0.140 nan 8.250 nan 0.000 0.440 158 S N -0.306 115.403 115.700 0.014 0.000 2.368 158 S HA -0.112 4.368 4.470 0.017 0.000 0.225 158 S C 1.827 176.421 174.600 -0.011 0.000 1.030 158 S CA 1.233 59.433 58.200 -0.001 0.000 0.999 158 S CB -0.462 62.726 63.200 -0.019 0.000 0.844 158 S HN 0.375 nan 8.310 nan 0.000 0.459 159 L N 0.732 121.947 121.223 -0.014 0.000 2.056 159 L HA 0.029 4.379 4.340 0.017 0.000 0.207 159 L C 2.066 178.912 176.870 -0.041 0.000 1.078 159 L CA 2.118 56.932 54.840 -0.042 0.000 0.749 159 L CB -1.341 40.689 42.059 -0.048 0.000 0.901 159 L HN 0.542 nan 8.230 nan 0.000 0.433 160 Y N -0.652 119.611 120.300 -0.062 0.000 2.128 160 Y HA -0.252 4.308 4.550 0.017 0.000 0.284 160 Y C 2.334 178.202 175.900 -0.052 0.000 1.154 160 Y CA 2.282 60.356 58.100 -0.042 0.000 1.149 160 Y CB -0.587 37.848 38.460 -0.042 0.000 0.976 160 Y HN 0.015 nan 8.280 nan 0.000 0.505 161 V N 0.867 120.738 119.914 -0.071 0.000 2.343 161 V HA -0.311 3.820 4.120 0.017 0.000 0.247 161 V C 2.553 178.537 176.094 -0.183 0.000 1.051 161 V CA 2.314 64.538 62.300 -0.126 0.000 1.036 161 V CB -0.738 31.082 31.823 -0.003 0.000 0.654 161 V HN 0.369 nan 8.190 nan 0.000 0.451 162 R N -0.233 120.178 120.500 -0.147 0.000 2.073 162 R HA -0.112 4.238 4.340 0.017 0.000 0.234 162 R C 2.240 178.421 176.300 -0.198 0.000 1.134 162 R CA 1.613 57.628 56.100 -0.141 0.000 0.952 162 R CB -0.243 29.987 30.300 -0.117 0.000 0.850 162 R HN 0.449 nan 8.270 nan 0.000 0.433 163 L N 0.357 121.407 121.223 -0.287 0.000 2.156 163 L HA -0.078 4.272 4.340 0.017 0.000 0.208 163 L C 2.860 179.579 176.870 -0.250 0.000 1.095 163 L CA 0.837 55.465 54.840 -0.352 0.000 0.770 163 L CB -0.515 41.212 42.059 -0.554 0.000 0.914 163 L HN 0.246 nan 8.230 nan 0.000 0.439 164 R N 0.834 121.087 120.500 -0.412 0.000 2.075 164 R HA -0.143 4.207 4.340 0.017 0.000 0.232 164 R C 1.821 177.972 176.300 -0.249 0.000 1.126 164 R CA 1.557 57.397 56.100 -0.433 0.000 0.963 164 R CB -0.276 29.608 30.300 -0.693 0.000 0.858 164 R HN 0.376 nan 8.270 nan 0.000 0.435 165 N N 1.310 119.898 118.700 -0.188 0.000 2.142 165 N HA -0.168 4.582 4.740 0.017 0.000 0.186 165 N C 1.741 177.215 175.510 -0.060 0.000 1.023 165 N CA 0.929 53.917 53.050 -0.102 0.000 0.852 165 N CB -0.465 37.977 38.487 -0.075 0.000 0.998 165 N HN 0.153 nan 8.380 nan 0.000 0.424 166 L N 1.111 122.302 121.223 -0.054 0.000 2.017 166 L HA -0.121 4.229 4.340 0.017 0.000 0.208 166 L C 1.941 178.837 176.870 0.043 0.000 1.073 166 L CA 1.711 56.562 54.840 0.017 0.000 0.745 166 L CB -1.096 40.986 42.059 0.038 0.000 0.894 166 L HN 0.105 nan 8.230 nan 0.000 0.432 167 T N -1.210 113.312 114.554 -0.053 0.000 2.674 167 T HA -0.164 4.196 4.350 0.017 0.000 0.265 167 T C 1.942 176.466 174.700 -0.294 0.000 1.039 167 T CA 1.744 63.660 62.100 -0.307 0.000 1.150 167 T CB -0.462 68.072 68.868 -0.557 0.000 0.864 167 T HN 0.186 nan 8.240 nan 0.000 0.427 168 V N 1.469 121.265 119.914 -0.196 0.000 2.287 168 V HA -0.164 3.967 4.120 0.017 0.000 0.248 168 V C 2.422 178.607 176.094 0.151 0.000 1.053 168 V CA 1.603 63.877 62.300 -0.045 0.000 1.027 168 V CB -0.669 31.105 31.823 -0.082 0.000 0.646 168 V HN 0.466 nan 8.190 nan 0.000 0.447 169 I N -0.557 120.077 120.570 0.106 0.000 2.179 169 I HA -0.247 3.933 4.170 0.017 0.000 0.242 169 I C 2.280 178.527 176.117 0.217 0.000 1.088 169 I CA 1.661 63.050 61.300 0.147 0.000 1.357 169 I CB -0.311 37.740 38.000 0.084 0.000 1.051 169 I HN 0.243 nan 8.210 nan 0.000 0.409 170 L N -1.234 120.134 121.223 0.241 0.000 2.179 170 L HA -0.137 4.213 4.340 0.017 0.000 0.208 170 L C 2.378 179.555 176.870 0.511 0.000 1.096 170 L CA 0.884 55.902 54.840 0.297 0.000 0.779 170 L CB -0.578 41.642 42.059 0.269 0.000 0.922 170 L HN 0.343 nan 8.230 nan 0.000 0.443 171 W N 0.522 121.966 121.300 0.240 0.000 2.374 171 W HA -0.099 4.571 4.660 0.016 0.000 0.288 171 W C 2.670 179.276 176.519 0.144 0.000 1.218 171 W CA 0.986 58.451 57.345 0.199 0.000 1.245 171 W CB -0.693 28.885 29.460 0.197 0.000 1.126 171 W HN 0.090 nan 8.180 nan 0.000 0.545 172 A N -0.282 122.845 122.820 0.512 0.000 2.125 172 A HA -0.129 4.201 4.320 0.017 0.000 0.219 172 A C 1.892 179.706 177.584 0.384 0.000 1.156 172 A CA 1.367 53.642 52.037 0.396 0.000 0.671 172 A CB -0.800 18.498 19.000 0.496 0.000 0.794 172 A HN 0.306 nan 8.150 nan 0.000 0.459 173 I N -2.333 118.448 120.570 0.351 0.000 2.584 173 I HA -0.165 4.015 4.170 0.017 0.000 0.255 173 I C 2.072 178.354 176.117 0.276 0.000 1.145 173 I CA 0.696 62.191 61.300 0.326 0.000 1.462 173 I CB -0.372 37.693 38.000 0.108 0.000 1.102 173 I HN 0.336 nan 8.210 nan 0.000 0.433 174 Y N 1.702 122.033 120.300 0.052 0.000 2.151 174 Y HA -0.175 4.385 4.550 0.016 0.000 0.284 174 Y C -0.132 175.850 175.900 0.137 0.000 1.166 174 Y CA 1.734 59.836 58.100 0.003 0.000 1.163 174 Y CB -2.236 36.040 38.460 -0.307 0.000 0.974 174 Y HN 0.222 nan 8.280 nan 0.000 0.511 175 P HA -0.187 nan 4.420 nan 0.000 0.218 175 P C 1.238 178.702 177.300 0.274 0.000 1.149 175 P CA 1.587 64.820 63.100 0.223 0.000 0.817 175 P CB -0.253 31.401 31.700 -0.076 0.000 0.785 176 F N -0.212 119.899 119.950 0.269 0.000 2.206 176 F HA -0.034 4.503 4.527 0.017 0.000 0.298 176 F C 2.549 178.469 175.800 0.200 0.000 1.090 176 F CA 1.014 59.138 58.000 0.207 0.000 1.323 176 F CB -1.047 38.035 39.000 0.137 0.000 1.028 176 F HN -0.226 nan 8.300 nan 0.000 0.492 177 I N -1.986 118.814 120.570 0.384 0.000 2.439 177 I HA -0.281 3.900 4.170 0.017 0.000 0.251 177 I C 2.242 178.555 176.117 0.327 0.000 1.139 177 I CA 1.057 62.526 61.300 0.281 0.000 1.438 177 I CB -0.416 37.705 38.000 0.201 0.000 1.085 177 I HN 0.276 nan 8.210 nan 0.000 0.427 178 W N 1.522 122.966 121.300 0.240 0.000 2.379 178 W HA -0.170 4.500 4.660 0.017 0.000 0.307 178 W C 2.266 178.849 176.519 0.108 0.000 1.200 178 W CA 1.371 58.864 57.345 0.246 0.000 1.297 178 W CB -0.113 29.565 29.460 0.364 0.000 1.140 178 W HN -0.055 nan 8.180 nan 0.000 0.507 179 L N 0.010 121.510 121.223 0.461 0.000 2.046 179 L HA -0.217 4.133 4.340 0.017 0.000 0.208 179 L C 2.257 179.186 176.870 0.099 0.000 1.077 179 L CA 1.165 56.131 54.840 0.209 0.000 0.747 179 L CB -0.735 41.334 42.059 0.017 0.000 0.896 179 L HN 0.080 nan 8.230 nan 0.000 0.432 180 L N -1.202 120.098 121.223 0.128 0.000 2.446 180 L HA 0.113 4.464 4.340 0.017 0.000 0.219 180 L C 1.536 178.425 176.870 0.032 0.000 1.116 180 L CA -0.059 54.832 54.840 0.084 0.000 0.844 180 L CB -0.538 41.592 42.059 0.119 0.000 0.970 180 L HN 0.182 nan 8.230 nan 0.000 0.457 181 G N -0.166 108.643 108.800 0.015 0.000 2.535 181 G HA2 0.167 4.137 3.960 0.017 0.000 0.282 181 G HA3 0.167 4.137 3.960 0.017 0.000 0.282 181 G C -1.922 172.902 174.900 -0.127 0.000 1.350 181 G CA -0.732 44.351 45.100 -0.029 0.000 1.039 181 G HN -0.107 nan 8.290 nan 0.000 0.509 182 P HA -0.088 nan 4.420 nan 0.000 0.217 182 P C -1.320 175.791 177.300 -0.316 0.000 1.151 182 P CA 1.717 64.710 63.100 -0.179 0.000 0.849 182 P CB -0.430 31.182 31.700 -0.146 0.000 0.787 183 P HA -0.096 nan 4.420 nan 0.000 0.217 183 P C 1.277 177.999 177.300 -0.963 0.000 1.150 183 P CA 1.823 64.380 63.100 -0.904 0.000 0.832 183 P CB -0.529 30.136 31.700 -1.725 0.000 0.787 184 G N -0.620 107.747 108.800 -0.721 0.000 3.226 184 G HA2 0.103 4.074 3.960 0.017 0.000 0.190 184 G HA3 0.103 4.074 3.960 0.017 0.000 0.190 184 G C 1.078 175.928 174.900 -0.084 0.000 1.988 184 G CA 0.420 45.321 45.100 -0.331 0.000 0.859 184 G HN 0.111 nan 8.290 nan 0.000 0.631 185 V N -2.073 117.854 119.914 0.021 0.000 3.461 185 V HA 0.451 4.582 4.120 0.017 0.000 0.267 185 V C 1.663 177.748 176.094 -0.016 0.000 1.186 185 V CA 0.736 63.055 62.300 0.032 0.000 1.154 185 V CB -0.693 31.155 31.823 0.042 0.000 0.802 185 V HN 1.951 nan 8.190 nan 0.000 0.474 186 A N 0.081 122.869 122.820 -0.053 0.000 2.791 186 A HA -0.214 4.116 4.320 0.017 0.000 0.292 186 A C 0.999 178.570 177.584 -0.023 0.000 1.487 186 A CA 1.491 53.496 52.037 -0.054 0.000 0.760 186 A CB -2.196 16.765 19.000 -0.065 0.000 1.031 186 A HN 0.624 nan 8.150 nan 0.000 0.503 187 L N -1.628 119.591 121.223 -0.006 0.000 2.270 187 L HA 0.141 4.491 4.340 0.017 0.000 0.210 187 L C 1.065 177.939 176.870 0.007 0.000 1.104 187 L CA 0.668 55.511 54.840 0.005 0.000 0.804 187 L CB -0.072 41.997 42.059 0.017 0.000 0.937 187 L HN 0.599 nan 8.230 nan 0.000 0.450 188 L N 0.116 121.343 121.223 0.008 0.000 2.312 188 L HA 0.237 4.587 4.340 0.017 0.000 0.281 188 L C 0.660 177.530 176.870 0.001 0.000 1.070 188 L CA -0.553 54.294 54.840 0.012 0.000 0.805 188 L CB 1.405 43.479 42.059 0.026 0.000 1.174 188 L HN 0.099 nan 8.230 nan 0.000 0.434 189 T N -0.578 113.977 114.554 0.001 0.000 2.828 189 T HA 0.199 4.559 4.350 0.017 0.000 0.290 189 T C -1.888 172.814 174.700 0.003 0.000 1.019 189 T CA -1.514 60.585 62.100 -0.003 0.000 1.031 189 T CB 1.076 69.943 68.868 -0.002 0.000 1.001 189 T HN 0.335 nan 8.240 nan 0.000 0.531 190 P HA -0.093 nan 4.420 nan 0.000 0.216 190 P C 1.700 178.999 177.300 -0.002 0.000 1.153 190 P CA 1.279 64.404 63.100 0.041 0.000 0.858 190 P CB -0.283 31.448 31.700 0.051 0.000 0.789 191 T N -0.761 113.774 114.554 -0.032 0.000 2.684 191 T HA -0.120 4.240 4.350 0.017 0.000 0.267 191 T C 1.847 176.509 174.700 -0.064 0.000 1.036 191 T CA 1.412 63.466 62.100 -0.075 0.000 1.148 191 T CB -1.103 67.735 68.868 -0.051 0.000 0.863 191 T HN -0.110 nan 8.240 nan 0.000 0.436 192 V N 1.693 121.591 119.914 -0.027 0.000 2.343 192 V HA -0.183 3.948 4.120 0.017 0.000 0.247 192 V C 2.377 178.472 176.094 0.002 0.000 1.051 192 V CA 2.089 64.382 62.300 -0.012 0.000 1.036 192 V CB -0.676 31.148 31.823 0.001 0.000 0.654 192 V HN 0.533 nan 8.190 nan 0.000 0.451 193 D N 0.041 120.450 120.400 0.015 0.000 2.092 193 D HA -0.176 4.474 4.640 0.017 0.000 0.193 193 D C 2.011 178.333 176.300 0.036 0.000 0.994 193 D CA 1.787 55.815 54.000 0.046 0.000 0.828 193 D CB -0.139 40.701 40.800 0.067 0.000 0.963 193 D HN 0.181 nan 8.370 nan 0.000 0.450 194 V N 0.600 120.498 119.914 -0.027 0.000 2.407 194 V HA -0.214 3.916 4.120 0.017 0.000 0.248 194 V C 2.535 178.593 176.094 -0.059 0.000 1.055 194 V CA 1.774 64.011 62.300 -0.105 0.000 1.049 194 V CB -0.914 30.663 31.823 -0.409 0.000 0.662 194 V HN 0.400 nan 8.190 nan 0.000 0.455 195 A N -0.286 122.497 122.820 -0.063 0.000 1.877 195 A HA -0.142 4.189 4.320 0.017 0.000 0.216 195 A C 2.200 179.813 177.584 0.048 0.000 1.186 195 A CA 1.716 53.736 52.037 -0.028 0.000 0.620 195 A CB -0.506 18.470 19.000 -0.039 0.000 0.822 195 A HN 0.497 nan 8.150 nan 0.000 0.443 196 L N -0.303 120.954 121.223 0.057 0.000 2.083 196 L HA -0.164 4.186 4.340 0.017 0.000 0.209 196 L C 2.315 179.227 176.870 0.070 0.000 1.083 196 L CA 0.725 55.618 54.840 0.088 0.000 0.752 196 L CB -0.443 41.647 42.059 0.051 0.000 0.899 196 L HN 0.316 nan 8.230 nan 0.000 0.433 197 I N -0.843 119.777 120.570 0.083 0.000 2.439 197 I HA -0.179 4.001 4.170 0.017 0.000 0.251 197 I C 2.542 178.792 176.117 0.222 0.000 1.139 197 I CA 1.103 62.485 61.300 0.135 0.000 1.438 197 I CB -0.837 37.321 38.000 0.263 0.000 1.085 197 I HN 0.050 nan 8.210 nan 0.000 0.427 198 V N 0.537 120.572 119.914 0.201 0.000 2.343 198 V HA -0.305 3.825 4.120 0.017 0.000 0.247 198 V C 2.411 178.609 176.094 0.174 0.000 1.051 198 V CA 1.727 64.118 62.300 0.151 0.000 1.036 198 V CB -0.832 31.000 31.823 0.016 0.000 0.654 198 V HN 0.329 nan 8.190 nan 0.000 0.451 199 Y N 0.551 120.863 120.300 0.019 0.000 2.114 199 Y HA -0.181 4.379 4.550 0.016 0.000 0.284 199 Y C 2.211 178.140 175.900 0.048 0.000 1.143 199 Y CA 1.413 59.524 58.100 0.020 0.000 1.135 199 Y CB -0.678 37.782 38.460 0.001 0.000 0.980 199 Y HN 0.144 nan 8.280 nan 0.000 0.499 200 L N -0.099 121.080 121.223 -0.074 0.000 2.046 200 L HA -0.246 4.104 4.340 0.017 0.000 0.208 200 L C 2.210 179.133 176.870 0.088 0.000 1.077 200 L CA 1.704 56.443 54.840 -0.168 0.000 0.747 200 L CB -0.621 41.195 42.059 -0.404 0.000 0.896 200 L HN 0.124 nan 8.230 nan 0.000 0.432 201 D N -0.048 120.477 120.400 0.209 0.000 2.117 201 D HA -0.161 4.490 4.640 0.017 0.000 0.197 201 D C 2.369 178.804 176.300 0.224 0.000 0.987 201 D CA 1.162 55.335 54.000 0.288 0.000 0.829 201 D CB -0.178 40.876 40.800 0.422 0.000 0.961 201 D HN 0.248 nan 8.370 nan 0.000 0.460 202 L N 0.139 121.479 121.223 0.195 0.000 2.083 202 L HA -0.135 4.216 4.340 0.017 0.000 0.209 202 L C 2.450 179.453 176.870 0.220 0.000 1.083 202 L CA 0.579 55.538 54.840 0.198 0.000 0.752 202 L CB -0.279 41.891 42.059 0.185 0.000 0.899 202 L HN -0.032 nan 8.230 nan 0.000 0.433 203 V N -0.386 119.632 119.914 0.174 0.000 2.323 203 V HA -0.231 3.899 4.120 0.017 0.000 0.244 203 V C 2.669 178.894 176.094 0.218 0.000 1.041 203 V CA 2.232 64.631 62.300 0.165 0.000 1.025 203 V CB -0.974 30.864 31.823 0.025 0.000 0.656 203 V HN 0.642 nan 8.190 nan 0.000 0.451 204 T N -2.187 112.496 114.554 0.216 0.000 3.007 204 T HA -0.114 4.246 4.350 0.017 0.000 0.270 204 T C 1.583 176.388 174.700 0.176 0.000 1.107 204 T CA 1.309 63.567 62.100 0.264 0.000 1.118 204 T CB -0.050 68.996 68.868 0.297 0.000 0.889 204 T HN 0.496 nan 8.240 nan 0.000 0.506 205 K N 0.051 120.560 120.400 0.182 0.000 2.309 205 K HA 0.309 4.639 4.320 0.017 0.000 0.210 205 K C 2.255 179.026 176.600 0.284 0.000 1.114 205 K CA 0.415 56.788 56.287 0.142 0.000 0.912 205 K CB 0.101 32.692 32.500 0.152 0.000 1.198 205 K HN 0.056 nan 8.250 nan 0.000 0.471 206 V N 1.232 121.359 119.914 0.357 0.000 2.407 206 V HA -0.099 4.031 4.120 0.017 0.000 0.245 206 V C 2.277 178.714 176.094 0.573 0.000 1.041 206 V CA 2.232 64.840 62.300 0.513 0.000 1.040 206 V CB -0.777 31.287 31.823 0.401 0.000 0.671 206 V HN 0.529 nan 8.190 nan 0.000 0.455 207 G N -0.541 108.519 108.800 0.433 0.000 2.421 207 G HA2 -0.319 3.651 3.960 0.017 0.000 0.216 207 G HA3 -0.319 3.651 3.960 0.017 0.000 0.216 207 G C 1.573 176.667 174.900 0.323 0.000 1.171 207 G CA 1.027 46.357 45.100 0.384 0.000 0.775 207 G HN 0.446 nan 8.290 nan 0.000 0.543 208 F N 2.419 122.427 119.950 0.097 0.000 2.087 208 F HA -0.104 4.434 4.527 0.019 0.000 0.299 208 F C 2.584 178.281 175.800 -0.173 0.000 1.100 208 F CA 2.074 60.045 58.000 -0.048 0.000 1.226 208 F CB -0.531 38.418 39.000 -0.084 0.000 0.983 208 F HN 0.120 nan 8.300 nan 0.000 0.479 209 G N -0.822 108.016 108.800 0.062 0.000 2.418 209 G HA2 -0.275 3.695 3.960 0.017 0.000 0.217 209 G HA3 -0.275 3.695 3.960 0.017 0.000 0.217 209 G C 1.599 176.370 174.900 -0.215 0.000 1.158 209 G CA 0.814 45.622 45.100 -0.487 0.000 0.771 209 G HN 0.384 nan 8.290 nan 0.000 0.545 210 F N 0.849 120.922 119.950 0.206 0.000 2.171 210 F HA 0.070 4.607 4.527 0.016 0.000 0.300 210 F C 2.588 178.423 175.800 0.058 0.000 1.090 210 F CA 0.615 58.744 58.000 0.216 0.000 1.293 210 F CB -0.206 38.927 39.000 0.221 0.000 1.013 210 F HN 0.066 nan 8.300 nan 0.000 0.486 211 I N -0.566 120.089 120.570 0.142 0.000 2.226 211 I HA -0.328 3.852 4.170 0.017 0.000 0.245 211 I C 2.611 178.687 176.117 -0.068 0.000 1.100 211 I CA 1.227 62.529 61.300 0.002 0.000 1.374 211 I CB -0.734 37.198 38.000 -0.113 0.000 1.057 211 I HN 0.093 nan 8.210 nan 0.000 0.413 212 A N 0.596 123.310 122.820 -0.177 0.000 1.877 212 A HA -0.187 4.144 4.320 0.017 0.000 0.216 212 A C 2.164 179.712 177.584 -0.060 0.000 1.186 212 A CA 1.447 53.393 52.037 -0.153 0.000 0.620 212 A CB -0.784 18.092 19.000 -0.207 0.000 0.822 212 A HN 0.291 nan 8.150 nan 0.000 0.443 213 L N 0.170 121.389 121.223 -0.006 0.000 2.079 213 L HA -0.191 4.160 4.340 0.017 0.000 0.210 213 L C 2.098 179.054 176.870 0.143 0.000 1.081 213 L CA 2.317 57.228 54.840 0.119 0.000 0.752 213 L CB -0.691 41.511 42.059 0.238 0.000 0.896 213 L HN 0.547 nan 8.230 nan 0.000 0.433 214 D N -1.123 119.359 120.400 0.136 0.000 2.264 214 D HA -0.118 4.533 4.640 0.017 0.000 0.208 214 D C 1.988 178.324 176.300 0.059 0.000 0.966 214 D CA 1.044 55.111 54.000 0.111 0.000 0.864 214 D CB 0.210 41.071 40.800 0.101 0.000 0.933 214 D HN 0.299 nan 8.370 nan 0.000 0.499 215 A N -0.267 122.568 122.820 0.025 0.000 2.147 215 A HA 0.440 4.770 4.320 0.017 0.000 0.211 215 A C 2.222 179.806 177.584 0.001 0.000 1.160 215 A CA 0.933 52.968 52.037 -0.003 0.000 0.781 215 A CB -0.427 18.549 19.000 -0.039 0.000 0.842 215 A HN 0.232 nan 8.150 nan 0.000 0.475 216 A N 0.730 123.564 122.820 0.024 0.000 1.884 216 A HA -0.052 4.278 4.320 0.017 0.000 0.219 216 A C 2.512 180.130 177.584 0.056 0.000 1.197 216 A CA 2.597 54.663 52.037 0.048 0.000 0.637 216 A CB -1.230 17.859 19.000 0.147 0.000 0.827 216 A HN 1.151 nan 8.150 nan 0.000 0.450 217 A N -1.489 121.370 122.820 0.066 0.000 1.883 217 A HA -0.130 4.200 4.320 0.017 0.000 0.217 217 A C 2.326 179.930 177.584 0.032 0.000 1.186 217 A CA 2.515 54.584 52.037 0.054 0.000 0.624 217 A CB -1.433 17.601 19.000 0.055 0.000 0.822 217 A HN 0.485 nan 8.150 nan 0.000 0.444 218 T N 0.443 115.008 114.554 0.019 0.000 2.746 218 T HA -0.089 4.271 4.350 0.017 0.000 0.267 218 T C 1.778 176.470 174.700 -0.014 0.000 1.039 218 T CA 1.467 63.566 62.100 -0.000 0.000 1.142 218 T CB -0.380 68.484 68.868 -0.008 0.000 0.866 218 T HN 0.372 nan 8.240 nan 0.000 0.444 219 L N 0.242 121.457 121.223 -0.014 0.000 2.093 219 L HA -0.056 4.295 4.340 0.017 0.000 0.208 219 L C 2.897 179.785 176.870 0.030 0.000 1.085 219 L CA 1.257 56.084 54.840 -0.022 0.000 0.755 219 L CB -0.422 41.615 42.059 -0.037 0.000 0.904 219 L HN 0.168 nan 8.230 nan 0.000 0.435 220 R N -0.155 120.377 120.500 0.054 0.000 2.075 220 R HA -0.086 4.264 4.340 0.017 0.000 0.232 220 R C 2.420 178.761 176.300 0.068 0.000 1.126 220 R CA 1.218 57.372 56.100 0.089 0.000 0.963 220 R CB -0.419 29.921 30.300 0.068 0.000 0.858 220 R HN 0.318 nan 8.270 nan 0.000 0.435 221 A N 1.380 124.217 122.820 0.028 0.000 1.972 221 A HA -0.185 4.146 4.320 0.017 0.000 0.219 221 A C 1.830 179.404 177.584 -0.017 0.000 1.169 221 A CA 1.270 53.314 52.037 0.011 0.000 0.635 221 A CB -0.290 18.711 19.000 0.003 0.000 0.810 221 A HN 0.322 nan 8.150 nan 0.000 0.446 222 E N -0.901 119.261 120.200 -0.064 0.000 2.153 222 E HA -0.174 4.186 4.350 0.017 0.000 0.194 222 E C 1.069 177.546 176.600 -0.204 0.000 0.988 222 E CA 0.991 57.296 56.400 -0.158 0.000 0.811 222 E CB -0.206 29.339 29.700 -0.258 0.000 0.746 222 E HN 0.701 nan 8.360 nan 0.000 0.466 223 H N -0.952 118.111 119.070 -0.011 0.000 2.536 223 H HA 0.129 4.694 4.556 0.016 0.000 0.276 223 H C 1.151 176.476 175.328 -0.005 0.000 1.019 223 H CA 0.844 56.887 56.048 -0.008 0.000 1.159 223 H CB 0.800 30.558 29.762 -0.008 0.000 1.373 223 H HN 0.347 nan 8.280 nan 0.000 0.584 224 G N 1.122 109.963 108.800 0.069 0.000 2.141 224 G HA2 -0.235 3.736 3.960 0.017 0.000 0.231 224 G HA3 -0.235 3.736 3.960 0.017 0.000 0.231 224 G C 0.232 175.159 174.900 0.045 0.000 0.984 224 G CA 0.057 45.185 45.100 0.046 0.000 0.660 224 G HN 0.433 nan 8.290 nan 0.000 0.525 225 E N 0.000 120.234 120.200 0.056 0.000 2.725 225 E HA 0.000 4.360 4.350 0.017 0.000 0.291 225 E CA 0.000 56.425 56.400 0.043 0.000 0.976 225 E CB 0.000 29.731 29.700 0.051 0.000 0.812 225 E HN 0.000 nan 8.360 nan 0.000 0.440