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 3mbf_1_A DATA FIRST_RESID 2 DATA SEQUENCE MDCDHLLRLG MTAKKILENG KGILAADETP KTLGRRFEKL GITNTEENRR DATA SEQUENCE KFREILFSTK GIERYIGGVI LNQETFEQTS GSGVPLTELL KKKGIEIGIK DATA SEQUENCE LDKGLIDYKE KEKISVGLED LDLRCKSSAF KDATFAKWRS LFYFYDGIPS DATA SEQUENCE EDCINENCSI LAKYAIICQK NGLVPIVEPE VFLEGDYSMK RSYEVTRQIL DATA SEQUENCE STLMKYLNYE LVYIPGVLIK ASYVTSGQLS NEKYTPKKVA TFTLRALLST DATA SEQUENCE IPCGIPGIVF LSGGHGSEDA IGFLNAINME RGCRTWSLSF SFARALTDGV DATA SEQUENCE LETWRGDDSN IEEAQKILLE TSFKACRGAE GKLWDQE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.174 176.300 -0.210 0.000 1.140 2 M CA 0.000 54.996 55.300 -0.507 0.000 0.988 2 M CB 0.000 32.396 32.600 -0.340 0.000 1.302 3 D N -0.269 120.054 120.400 -0.129 0.000 2.451 3 D HA 0.447 5.102 4.640 0.025 0.000 0.259 3 D C 1.040 177.309 176.300 -0.053 0.000 1.201 3 D CA 0.017 53.977 54.000 -0.068 0.000 1.028 3 D CB 0.582 41.358 40.800 -0.041 0.000 1.095 3 D HN 0.855 nan 8.370 nan 0.000 0.539 4 C N -0.273 118.995 119.300 -0.054 0.000 2.385 4 C HA -0.200 4.275 4.460 0.025 0.000 0.275 4 C C 2.003 176.961 174.990 -0.054 0.000 1.207 4 C CA 1.608 60.588 59.018 -0.063 0.000 1.760 4 C CB -1.306 26.412 27.740 -0.037 0.000 2.051 4 C HN 0.561 nan 8.230 nan 0.000 0.467 5 D N -1.200 119.188 120.400 -0.020 0.000 2.117 5 D HA -0.115 4.540 4.640 0.025 0.000 0.198 5 D C 1.837 178.128 176.300 -0.015 0.000 0.982 5 D CA 1.822 55.814 54.000 -0.014 0.000 0.828 5 D CB -0.832 39.967 40.800 -0.001 0.000 0.967 5 D HN 0.784 nan 8.370 nan 0.000 0.464 6 H N 0.281 119.297 119.070 -0.089 0.000 2.319 6 H HA -0.062 4.510 4.556 0.026 0.000 0.297 6 H C 2.126 177.365 175.328 -0.148 0.000 1.097 6 H CA 1.451 57.441 56.048 -0.096 0.000 1.285 6 H CB -0.176 29.530 29.762 -0.092 0.000 1.368 6 H HN 0.054 nan 8.280 nan 0.000 0.495 7 L N -0.313 120.848 121.223 -0.105 0.000 2.093 7 L HA -0.138 4.217 4.340 0.025 0.000 0.208 7 L C 2.468 179.180 176.870 -0.263 0.000 1.085 7 L CA 0.755 55.339 54.840 -0.426 0.000 0.755 7 L CB -0.337 41.174 42.059 -0.914 0.000 0.904 7 L HN 0.327 nan 8.230 nan 0.000 0.435 8 L N -0.550 120.594 121.223 -0.132 0.000 2.083 8 L HA -0.182 4.173 4.340 0.025 0.000 0.209 8 L C 2.831 179.693 176.870 -0.014 0.000 1.083 8 L CA 1.153 55.981 54.840 -0.021 0.000 0.752 8 L CB -0.468 41.583 42.059 -0.014 0.000 0.899 8 L HN 0.194 nan 8.230 nan 0.000 0.433 9 R N 0.105 120.568 120.500 -0.063 0.000 2.083 9 R HA -0.180 4.175 4.340 0.025 0.000 0.237 9 R C 2.301 178.570 176.300 -0.051 0.000 1.137 9 R CA 1.427 57.483 56.100 -0.073 0.000 0.951 9 R CB -0.528 29.691 30.300 -0.135 0.000 0.851 9 R HN 0.275 nan 8.270 nan 0.000 0.434 10 L N -0.580 120.610 121.223 -0.056 0.000 2.012 10 L HA -0.149 4.206 4.340 0.025 0.000 0.210 10 L C 2.618 179.534 176.870 0.076 0.000 1.073 10 L CA 1.576 56.427 54.840 0.017 0.000 0.748 10 L CB -0.951 41.157 42.059 0.081 0.000 0.891 10 L HN 0.416 nan 8.230 nan 0.000 0.431 11 G N -0.446 108.447 108.800 0.156 0.000 2.440 11 G HA2 -0.284 3.691 3.960 0.025 0.000 0.218 11 G HA3 -0.284 3.691 3.960 0.025 0.000 0.218 11 G C 1.633 176.557 174.900 0.040 0.000 1.154 11 G CA 0.856 46.034 45.100 0.130 0.000 0.767 11 G HN 0.206 nan 8.290 nan 0.000 0.552 12 M N 0.271 119.886 119.600 0.024 0.000 2.132 12 M HA -0.032 4.464 4.480 0.025 0.000 0.263 12 M C 2.809 179.096 176.300 -0.022 0.000 1.065 12 M CA 1.581 56.880 55.300 -0.002 0.000 1.122 12 M CB -0.290 32.306 32.600 -0.006 0.000 1.365 12 M HN 0.149 nan 8.290 nan 0.000 0.411 13 T N 0.599 115.139 114.554 -0.024 0.000 2.708 13 T HA -0.120 4.246 4.350 0.025 0.000 0.266 13 T C 1.882 176.532 174.700 -0.084 0.000 1.037 13 T CA 1.561 63.636 62.100 -0.041 0.000 1.146 13 T CB -0.431 68.426 68.868 -0.018 0.000 0.865 13 T HN 0.497 nan 8.240 nan 0.000 0.435 14 A N 2.051 124.828 122.820 -0.072 0.000 1.917 14 A HA -0.199 4.137 4.320 0.025 0.000 0.219 14 A C 2.295 179.814 177.584 -0.109 0.000 1.182 14 A CA 1.534 53.507 52.037 -0.107 0.000 0.633 14 A CB -0.360 18.599 19.000 -0.069 0.000 0.819 14 A HN 0.294 nan 8.150 nan 0.000 0.448 15 K N -0.362 119.996 120.400 -0.069 0.000 2.103 15 K HA -0.078 4.257 4.320 0.025 0.000 0.204 15 K C 2.020 178.575 176.600 -0.076 0.000 1.052 15 K CA 1.344 57.594 56.287 -0.062 0.000 0.945 15 K CB -0.310 32.170 32.500 -0.034 0.000 0.722 15 K HN 0.612 nan 8.250 nan 0.000 0.443 16 K N 1.304 121.659 120.400 -0.076 0.000 2.097 16 K HA -0.065 4.270 4.320 0.025 0.000 0.206 16 K C 2.149 178.681 176.600 -0.112 0.000 1.049 16 K CA 0.892 57.134 56.287 -0.076 0.000 0.933 16 K CB -0.087 32.377 32.500 -0.060 0.000 0.717 16 K HN -0.005 nan 8.250 nan 0.000 0.442 17 I N 0.806 121.275 120.570 -0.168 0.000 2.264 17 I HA -0.272 3.913 4.170 0.025 0.000 0.248 17 I C 1.392 177.375 176.117 -0.223 0.000 1.111 17 I CA 0.825 61.979 61.300 -0.242 0.000 1.382 17 I CB 0.009 37.770 38.000 -0.398 0.000 1.060 17 I HN 0.162 nan 8.210 nan 0.000 0.418 18 L N 0.013 121.125 121.223 -0.184 0.000 2.640 18 L HA 0.193 4.548 4.340 0.025 0.000 0.230 18 L C 0.821 177.633 176.870 -0.097 0.000 1.123 18 L CA 0.295 55.036 54.840 -0.165 0.000 0.900 18 L CB -0.857 41.113 42.059 -0.148 0.000 1.146 18 L HN 0.122 nan 8.230 nan 0.000 0.484 19 E N 1.323 121.477 120.200 -0.078 0.000 2.534 19 E HA -0.134 4.231 4.350 0.025 0.000 0.264 19 E C 0.173 176.759 176.600 -0.023 0.000 0.981 19 E CA 0.166 56.540 56.400 -0.043 0.000 0.948 19 E CB 0.124 29.799 29.700 -0.041 0.000 0.934 19 E HN 0.211 nan 8.360 nan 0.000 0.459 20 N N 1.957 120.655 118.700 -0.003 0.000 2.727 20 N HA -0.224 4.531 4.740 0.025 0.000 0.249 20 N C 0.535 176.069 175.510 0.040 0.000 1.048 20 N CA 1.156 54.217 53.050 0.018 0.000 0.714 20 N CB -1.546 36.951 38.487 0.016 0.000 0.959 20 N HN 0.919 nan 8.380 nan 0.000 0.544 21 G N -1.155 107.666 108.800 0.034 0.000 2.168 21 G HA2 -0.378 3.597 3.960 0.025 0.000 0.257 21 G HA3 -0.378 3.597 3.960 0.025 0.000 0.257 21 G C 0.236 175.189 174.900 0.088 0.000 0.997 21 G CA 0.992 46.131 45.100 0.065 0.000 0.708 21 G HN 0.577 nan 8.290 nan 0.000 0.520 22 K N -0.111 120.295 120.400 0.010 0.000 2.138 22 K HA 0.589 4.924 4.320 0.025 0.000 0.251 22 K C 0.874 177.257 176.600 -0.362 0.000 1.015 22 K CA 0.213 56.473 56.287 -0.044 0.000 0.917 22 K CB 1.168 33.633 32.500 -0.058 0.000 1.021 22 K HN 0.369 nan 8.250 nan 0.000 0.485 23 G N 0.374 108.733 108.800 -0.734 0.000 2.975 23 G HA2 0.558 4.533 3.960 0.025 0.000 0.291 23 G HA3 0.558 4.533 3.960 0.025 0.000 0.291 23 G C -1.188 173.204 174.900 -0.847 0.000 1.334 23 G CA -0.862 43.334 45.100 -1.506 0.000 0.843 23 G HN 0.438 nan 8.290 nan 0.000 0.548 24 I N 0.598 120.727 120.570 -0.735 0.000 2.377 24 I HA 0.311 4.497 4.170 0.025 0.000 0.293 24 I C -0.745 175.411 176.117 0.066 0.000 0.987 24 I CA -0.667 60.504 61.300 -0.215 0.000 1.185 24 I CB 1.925 39.830 38.000 -0.160 0.000 1.341 24 I HN 0.238 nan 8.210 nan 0.000 0.455 25 L N 7.403 128.712 121.223 0.143 0.000 2.261 25 L HA 0.527 4.882 4.340 0.025 0.000 0.289 25 L C 0.250 177.233 176.870 0.189 0.000 1.059 25 L CA -0.007 54.963 54.840 0.217 0.000 0.816 25 L CB 0.630 42.805 42.059 0.193 0.000 1.191 25 L HN 0.667 nan 8.230 nan 0.000 0.431 26 A N 4.736 127.686 122.820 0.217 0.000 2.347 26 A HA 0.660 4.995 4.320 0.025 0.000 0.287 26 A C 0.616 178.310 177.584 0.184 0.000 1.199 26 A CA 0.178 52.327 52.037 0.186 0.000 0.851 26 A CB 0.298 19.411 19.000 0.188 0.000 1.118 26 A HN 1.115 nan 8.150 nan 0.000 0.525 27 A N 2.663 125.582 122.820 0.166 0.000 2.631 27 A HA 0.333 4.669 4.320 0.025 0.000 0.294 27 A C 0.660 178.328 177.584 0.140 0.000 1.156 27 A CA 0.342 52.482 52.037 0.172 0.000 0.963 27 A CB 0.028 19.191 19.000 0.272 0.000 1.202 27 A HN 0.788 nan 8.150 nan 0.000 0.523 28 D N -0.316 120.149 120.400 0.108 0.000 2.349 28 D HA 0.018 4.674 4.640 0.025 0.000 0.214 28 D C -0.349 175.976 176.300 0.042 0.000 1.063 28 D CA -0.065 53.976 54.000 0.067 0.000 0.847 28 D CB -0.113 40.708 40.800 0.035 0.000 0.933 28 D HN 0.353 nan 8.370 nan 0.000 0.513 29 E N 1.947 122.180 120.200 0.056 0.000 2.708 29 E HA 0.018 4.383 4.350 0.025 0.000 0.260 29 E C 0.610 177.206 176.600 -0.007 0.000 0.937 29 E CA 0.400 56.812 56.400 0.020 0.000 0.953 29 E CB 0.212 29.928 29.700 0.026 0.000 0.915 29 E HN 0.278 nan 8.360 nan 0.000 0.487 30 T N 1.237 115.772 114.554 -0.031 0.000 2.855 30 T HA 0.015 4.380 4.350 0.025 0.000 0.322 30 T C -1.640 173.029 174.700 -0.051 0.000 1.088 30 T CA -1.389 60.688 62.100 -0.038 0.000 1.104 30 T CB 0.532 69.369 68.868 -0.051 0.000 0.996 30 T HN 0.199 nan 8.240 nan 0.000 0.549 31 P HA -0.148 nan 4.420 nan 0.000 0.216 31 P C 1.552 178.805 177.300 -0.078 0.000 1.154 31 P CA 1.319 64.383 63.100 -0.060 0.000 0.865 31 P CB 0.061 31.747 31.700 -0.023 0.000 0.789 32 K N -1.060 119.307 120.400 -0.055 0.000 2.057 32 K HA -0.103 4.232 4.320 0.025 0.000 0.206 32 K C 1.866 178.431 176.600 -0.059 0.000 1.050 32 K CA 1.822 58.081 56.287 -0.048 0.000 0.935 32 K CB -0.533 31.947 32.500 -0.033 0.000 0.715 32 K HN 0.035 nan 8.250 nan 0.000 0.439 33 T N 1.654 116.170 114.554 -0.062 0.000 2.737 33 T HA -0.128 4.238 4.350 0.025 0.000 0.265 33 T C 1.633 176.273 174.700 -0.100 0.000 1.038 33 T CA 1.130 63.196 62.100 -0.055 0.000 1.144 33 T CB -0.155 68.689 68.868 -0.039 0.000 0.866 33 T HN 0.130 nan 8.240 nan 0.000 0.434 34 L N 1.373 122.493 121.223 -0.171 0.000 2.141 34 L HA 0.187 4.543 4.340 0.025 0.000 0.209 34 L C 2.488 179.051 176.870 -0.511 0.000 1.094 34 L CA 1.572 56.195 54.840 -0.361 0.000 0.763 34 L CB -1.131 40.652 42.059 -0.460 0.000 0.908 34 L HN 0.288 nan 8.230 nan 0.000 0.437 35 G N -0.722 107.888 108.800 -0.317 0.000 2.446 35 G HA2 -0.363 3.612 3.960 0.025 0.000 0.217 35 G HA3 -0.363 3.612 3.960 0.025 0.000 0.217 35 G C 1.786 176.663 174.900 -0.039 0.000 1.168 35 G CA 0.872 45.877 45.100 -0.159 0.000 0.771 35 G HN 0.420 nan 8.290 nan 0.000 0.551 36 R N 0.339 120.814 120.500 -0.041 0.000 2.081 36 R HA -0.011 4.344 4.340 0.025 0.000 0.235 36 R C 2.743 179.055 176.300 0.020 0.000 1.131 36 R CA 1.232 57.333 56.100 0.001 0.000 0.960 36 R CB -0.216 30.086 30.300 0.004 0.000 0.856 36 R HN 0.264 nan 8.270 nan 0.000 0.436 37 R N -0.631 119.869 120.500 -0.000 0.000 2.075 37 R HA -0.111 4.244 4.340 0.025 0.000 0.232 37 R C 2.186 178.572 176.300 0.144 0.000 1.126 37 R CA 1.190 57.315 56.100 0.043 0.000 0.963 37 R CB -0.462 29.848 30.300 0.017 0.000 0.858 37 R HN 0.223 nan 8.270 nan 0.000 0.435 38 F N 1.845 121.739 119.950 -0.093 0.000 2.095 38 F HA -0.157 4.386 4.527 0.027 0.000 0.298 38 F C 2.259 177.997 175.800 -0.104 0.000 1.104 38 F CA 1.151 59.078 58.000 -0.121 0.000 1.232 38 F CB -0.800 38.139 39.000 -0.101 0.000 0.987 38 F HN 0.067 nan 8.300 nan 0.000 0.475 39 E N -0.325 119.956 120.200 0.136 0.000 2.110 39 E HA -0.190 4.175 4.350 0.025 0.000 0.193 39 E C 2.389 178.994 176.600 0.009 0.000 0.988 39 E CA 1.447 57.875 56.400 0.047 0.000 0.804 39 E CB -0.105 29.620 29.700 0.041 0.000 0.745 39 E HN 0.048 nan 8.360 nan 0.000 0.458 40 K N 0.431 120.841 120.400 0.017 0.000 2.113 40 K HA -0.098 4.237 4.320 0.025 0.000 0.208 40 K C 1.684 178.269 176.600 -0.026 0.000 1.047 40 K CA 1.055 57.342 56.287 -0.001 0.000 0.928 40 K CB -0.392 32.113 32.500 0.009 0.000 0.716 40 K HN 0.209 nan 8.250 nan 0.000 0.446 41 L N -1.162 120.034 121.223 -0.044 0.000 2.628 41 L HA 0.336 4.691 4.340 0.025 0.000 0.229 41 L C 1.536 178.322 176.870 -0.140 0.000 1.137 41 L CA 0.486 55.270 54.840 -0.094 0.000 0.909 41 L CB 0.388 42.374 42.059 -0.121 0.000 1.137 41 L HN 0.572 nan 8.230 nan 0.000 0.470 42 G N 0.820 109.551 108.800 -0.115 0.000 2.176 42 G HA2 -0.280 3.695 3.960 0.025 0.000 0.253 42 G HA3 -0.280 3.695 3.960 0.025 0.000 0.253 42 G C 0.247 175.034 174.900 -0.188 0.000 0.979 42 G CA -0.203 44.819 45.100 -0.130 0.000 0.641 42 G HN 0.281 nan 8.290 nan 0.000 0.530 43 I N 2.577 122.986 120.570 -0.268 0.000 2.416 43 I HA 0.281 4.466 4.170 0.025 0.000 0.288 43 I C 1.023 177.007 176.117 -0.222 0.000 1.051 43 I CA -0.321 60.730 61.300 -0.414 0.000 1.375 43 I CB 1.036 38.524 38.000 -0.854 0.000 1.407 43 I HN 0.030 nan 8.210 nan 0.000 0.516 44 T N 4.352 118.810 114.554 -0.160 0.000 2.918 44 T HA 0.007 4.372 4.350 0.025 0.000 0.302 44 T C 0.617 175.381 174.700 0.106 0.000 1.045 44 T CA -0.322 61.766 62.100 -0.021 0.000 1.114 44 T CB 0.280 69.135 68.868 -0.021 0.000 0.965 44 T HN 0.468 nan 8.240 nan 0.000 0.540 45 N N 2.902 121.706 118.700 0.173 0.000 3.298 45 N HA 0.099 4.854 4.740 0.025 0.000 0.292 45 N C -0.018 175.593 175.510 0.169 0.000 1.271 45 N CA -0.446 52.762 53.050 0.264 0.000 1.184 45 N CB -0.310 38.270 38.487 0.154 0.000 1.452 45 N HN 0.732 nan 8.380 nan 0.000 0.534 46 T N -2.354 112.308 114.554 0.179 0.000 2.918 46 T HA 0.203 4.569 4.350 0.025 0.000 0.283 46 T C 1.115 175.907 174.700 0.153 0.000 1.001 46 T CA -0.716 61.461 62.100 0.128 0.000 1.041 46 T CB 1.705 70.632 68.868 0.097 0.000 1.028 46 T HN 0.371 nan 8.240 nan 0.000 0.511 47 E N 0.240 120.505 120.200 0.108 0.000 2.085 47 E HA -0.265 4.100 4.350 0.025 0.000 0.194 47 E C 1.828 178.503 176.600 0.124 0.000 0.994 47 E CA 1.596 58.058 56.400 0.104 0.000 0.801 47 E CB -0.081 29.663 29.700 0.073 0.000 0.743 47 E HN 0.814 nan 8.360 nan 0.000 0.453 48 E N 0.979 121.246 120.200 0.113 0.000 2.058 48 E HA -0.217 4.149 4.350 0.025 0.000 0.194 48 E C 1.732 178.433 176.600 0.168 0.000 0.997 48 E CA 1.861 58.328 56.400 0.112 0.000 0.801 48 E CB -0.304 29.448 29.700 0.087 0.000 0.746 48 E HN 0.255 nan 8.360 nan 0.000 0.450 49 N N 0.223 119.056 118.700 0.221 0.000 2.223 49 N HA -0.099 4.656 4.740 0.025 0.000 0.185 49 N C 1.770 177.594 175.510 0.523 0.000 1.016 49 N CA 1.056 54.309 53.050 0.339 0.000 0.863 49 N CB -0.200 38.420 38.487 0.222 0.000 0.983 49 N HN 0.231 nan 8.380 nan 0.000 0.429 50 R N 0.648 121.429 120.500 0.468 0.000 2.075 50 R HA 0.016 4.371 4.340 0.025 0.000 0.232 50 R C 2.237 178.676 176.300 0.232 0.000 1.126 50 R CA 0.607 56.938 56.100 0.385 0.000 0.963 50 R CB -0.207 30.201 30.300 0.180 0.000 0.858 50 R HN 0.225 nan 8.270 nan 0.000 0.435 51 R N 1.695 122.279 120.500 0.140 0.000 2.083 51 R HA -0.176 4.179 4.340 0.025 0.000 0.237 51 R C 2.153 178.441 176.300 -0.020 0.000 1.137 51 R CA 1.805 57.927 56.100 0.037 0.000 0.951 51 R CB -0.095 30.231 30.300 0.043 0.000 0.851 51 R HN 0.065 nan 8.270 nan 0.000 0.434 52 K N -0.523 119.904 120.400 0.045 0.000 2.097 52 K HA -0.165 4.171 4.320 0.025 0.000 0.205 52 K C 2.002 178.477 176.600 -0.209 0.000 1.050 52 K CA 1.227 57.480 56.287 -0.056 0.000 0.938 52 K CB -0.292 32.229 32.500 0.036 0.000 0.718 52 K HN 0.094 nan 8.250 nan 0.000 0.442 53 F N 2.060 121.843 119.950 -0.278 0.000 2.069 53 F HA -0.184 4.358 4.527 0.025 0.000 0.298 53 F C 2.013 177.596 175.800 -0.363 0.000 1.113 53 F CA 1.611 59.394 58.000 -0.362 0.000 1.214 53 F CB -0.359 38.706 39.000 0.109 0.000 0.978 53 F HN -0.046 nan 8.300 nan 0.000 0.474 54 R N 0.686 120.904 120.500 -0.470 0.000 2.091 54 R HA -0.164 4.191 4.340 0.025 0.000 0.238 54 R C 2.337 177.974 176.300 -1.105 0.000 1.136 54 R CA 1.617 57.125 56.100 -0.987 0.000 0.959 54 R CB -1.006 28.777 30.300 -0.861 0.000 0.856 54 R HN 0.509 nan 8.270 nan 0.000 0.437 55 E N 0.180 120.019 120.200 -0.602 0.000 2.077 55 E HA -0.182 4.184 4.350 0.025 0.000 0.193 55 E C 1.812 178.215 176.600 -0.330 0.000 0.989 55 E CA 1.235 57.406 56.400 -0.383 0.000 0.800 55 E CB -0.081 29.493 29.700 -0.210 0.000 0.746 55 E HN 0.287 nan 8.360 nan 0.000 0.452 56 I N 0.844 121.180 120.570 -0.390 0.000 2.208 56 I HA -0.318 3.867 4.170 0.025 0.000 0.245 56 I C 2.338 178.292 176.117 -0.272 0.000 1.097 56 I CA 0.921 62.019 61.300 -0.336 0.000 1.363 56 I CB -0.148 37.576 38.000 -0.461 0.000 1.051 56 I HN 0.195 nan 8.210 nan 0.000 0.413 57 L N -0.598 120.384 121.223 -0.402 0.000 2.005 57 L HA -0.188 4.167 4.340 0.025 0.000 0.207 57 L C 2.438 179.349 176.870 0.068 0.000 1.072 57 L CA 1.266 55.976 54.840 -0.216 0.000 0.744 57 L CB -0.684 41.174 42.059 -0.335 0.000 0.895 57 L HN 0.145 nan 8.230 nan 0.000 0.433 58 F N 0.226 120.087 119.950 -0.147 0.000 2.407 58 F HA -0.089 4.454 4.527 0.025 0.000 0.299 58 F C 2.701 178.458 175.800 -0.072 0.000 1.097 58 F CA 0.795 58.737 58.000 -0.097 0.000 1.422 58 F CB -1.407 37.531 39.000 -0.104 0.000 1.067 58 F HN 0.167 nan 8.300 nan 0.000 0.539 59 S N -1.826 113.925 115.700 0.084 0.000 2.605 59 S HA 0.046 4.531 4.470 0.025 0.000 0.217 59 S C 0.684 175.297 174.600 0.023 0.000 0.958 59 S CA -0.257 57.965 58.200 0.037 0.000 0.919 59 S CB -1.134 62.063 63.200 -0.005 0.000 0.780 59 S HN 0.088 nan 8.310 nan 0.000 0.507 60 T N 3.496 118.070 114.554 0.034 0.000 2.817 60 T HA 0.129 4.494 4.350 0.025 0.000 0.295 60 T C -0.017 174.707 174.700 0.040 0.000 0.958 60 T CA -0.006 62.114 62.100 0.034 0.000 1.157 60 T CB 0.518 69.416 68.868 0.050 0.000 0.898 60 T HN 0.400 nan 8.240 nan 0.000 0.536 61 K N 2.186 122.605 120.400 0.031 0.000 2.412 61 K HA 0.317 4.652 4.320 0.025 0.000 0.281 61 K C 1.319 177.938 176.600 0.033 0.000 1.027 61 K CA 0.687 56.988 56.287 0.023 0.000 0.989 61 K CB -0.095 32.415 32.500 0.016 0.000 0.935 61 K HN 0.852 nan 8.250 nan 0.000 0.475 62 G N 3.945 112.752 108.800 0.011 0.000 2.176 62 G HA2 -0.276 3.699 3.960 0.025 0.000 0.253 62 G HA3 -0.276 3.699 3.960 0.025 0.000 0.253 62 G C 0.599 175.482 174.900 -0.029 0.000 0.979 62 G CA 0.270 45.361 45.100 -0.015 0.000 0.641 62 G HN 0.676 nan 8.290 nan 0.000 0.530 63 I N 1.942 122.535 120.570 0.038 0.000 2.454 63 I HA -0.065 4.120 4.170 0.025 0.000 0.254 63 I C 2.658 178.788 176.117 0.023 0.000 1.156 63 I CA 2.197 63.555 61.300 0.097 0.000 1.433 63 I CB -0.067 38.004 38.000 0.117 0.000 1.082 63 I HN 0.493 nan 8.210 nan 0.000 0.432 64 E N 0.555 120.732 120.200 -0.038 0.000 2.333 64 E HA -0.302 4.063 4.350 0.025 0.000 0.198 64 E C 2.146 178.671 176.600 -0.124 0.000 1.007 64 E CA 0.976 57.340 56.400 -0.060 0.000 0.845 64 E CB -0.688 28.979 29.700 -0.054 0.000 0.766 64 E HN 0.523 nan 8.360 nan 0.000 0.507 65 R N -0.501 119.827 120.500 -0.287 0.000 2.148 65 R HA -0.085 4.270 4.340 0.025 0.000 0.223 65 R C 0.977 177.049 176.300 -0.381 0.000 1.088 65 R CA 1.249 57.079 56.100 -0.451 0.000 0.985 65 R CB 0.060 29.876 30.300 -0.806 0.000 0.880 65 R HN 0.207 nan 8.270 nan 0.000 0.451 66 Y N -1.461 118.907 120.300 0.114 0.000 2.467 66 Y HA 0.323 4.888 4.550 0.025 0.000 0.259 66 Y C 0.116 176.117 175.900 0.169 0.000 1.084 66 Y CA -0.787 57.409 58.100 0.160 0.000 1.275 66 Y CB 0.851 39.432 38.460 0.201 0.000 1.208 66 Y HN -0.156 nan 8.280 nan 0.000 0.511 67 I N 0.727 121.415 120.570 0.196 0.000 2.382 67 I HA 0.338 4.523 4.170 0.025 0.000 0.285 67 I C 1.192 177.309 176.117 -0.001 0.000 1.007 67 I CA -0.233 61.137 61.300 0.117 0.000 1.142 67 I CB 1.085 39.171 38.000 0.144 0.000 1.289 67 I HN 0.213 nan 8.210 nan 0.000 0.453 68 G N 4.533 113.284 108.800 -0.082 0.000 2.683 68 G HA2 0.347 4.322 3.960 0.025 0.000 0.213 68 G HA3 0.347 4.322 3.960 0.025 0.000 0.213 68 G C 0.592 175.423 174.900 -0.115 0.000 1.142 68 G CA 0.279 45.312 45.100 -0.112 0.000 0.793 68 G HN 0.728 nan 8.290 nan 0.000 0.534 69 G N -1.305 107.436 108.800 -0.099 0.000 2.720 69 G HA2 0.478 4.453 3.960 0.025 0.000 0.295 69 G HA3 0.478 4.453 3.960 0.025 0.000 0.295 69 G C -2.041 172.930 174.900 0.117 0.000 1.437 69 G CA -0.391 44.721 45.100 0.020 0.000 0.886 69 G HN 0.308 nan 8.290 nan 0.000 0.509 70 V N 1.677 121.700 119.914 0.181 0.000 2.531 70 V HA 0.439 4.574 4.120 0.025 0.000 0.301 70 V C -0.038 176.082 176.094 0.042 0.000 1.034 70 V CA -0.655 61.672 62.300 0.045 0.000 0.865 70 V CB 1.631 33.299 31.823 -0.258 0.000 0.995 70 V HN 0.670 nan 8.190 nan 0.000 0.424 71 I N 5.511 126.129 120.570 0.080 0.000 2.337 71 I HA 0.296 4.481 4.170 0.025 0.000 0.291 71 I C -0.554 175.558 176.117 -0.010 0.000 1.046 71 I CA -0.281 61.007 61.300 -0.021 0.000 1.324 71 I CB 0.756 38.798 38.000 0.069 0.000 1.409 71 I HN 0.320 nan 8.210 nan 0.000 0.494 72 L N 6.759 127.949 121.223 -0.054 0.000 2.343 72 L HA 0.307 4.662 4.340 0.025 0.000 0.275 72 L C 0.627 177.554 176.870 0.094 0.000 1.056 72 L CA -0.031 54.824 54.840 0.026 0.000 0.804 72 L CB 0.737 42.701 42.059 -0.158 0.000 1.203 72 L HN 0.570 nan 8.230 nan 0.000 0.440 73 N N 1.641 120.406 118.700 0.108 0.000 2.479 73 N HA -0.020 4.735 4.740 0.025 0.000 0.257 73 N C 0.944 176.588 175.510 0.222 0.000 1.232 73 N CA 0.001 53.116 53.050 0.108 0.000 0.920 73 N CB 1.001 39.537 38.487 0.082 0.000 1.105 73 N HN 0.792 nan 8.380 nan 0.000 0.444 74 Q N 2.175 122.083 119.800 0.180 0.000 2.152 74 Q HA -0.261 4.095 4.340 0.025 0.000 0.206 74 Q C 1.331 177.554 176.000 0.373 0.000 0.985 74 Q CA 2.001 57.995 55.803 0.319 0.000 0.863 74 Q CB -0.344 28.543 28.738 0.248 0.000 0.904 74 Q HN 0.819 nan 8.270 nan 0.000 0.422 75 E N 0.785 121.120 120.200 0.224 0.000 2.204 75 E HA -0.146 4.219 4.350 0.025 0.000 0.195 75 E C 1.372 178.085 176.600 0.189 0.000 0.990 75 E CA 1.556 58.063 56.400 0.177 0.000 0.821 75 E CB -0.265 29.500 29.700 0.109 0.000 0.750 75 E HN 0.362 nan 8.360 nan 0.000 0.477 76 T N 0.284 114.953 114.554 0.192 0.000 2.995 76 T HA -0.036 4.329 4.350 0.025 0.000 0.269 76 T C 1.091 175.840 174.700 0.081 0.000 1.091 76 T CA 0.761 62.926 62.100 0.108 0.000 1.128 76 T CB -0.297 68.613 68.868 0.070 0.000 0.891 76 T HN 0.183 nan 8.240 nan 0.000 0.492 77 F N 1.717 121.755 119.950 0.148 0.000 2.365 77 F HA 0.009 4.552 4.527 0.027 0.000 0.300 77 F C 2.290 178.152 175.800 0.103 0.000 1.090 77 F CA 0.669 58.761 58.000 0.153 0.000 1.408 77 F CB -0.080 39.072 39.000 0.253 0.000 1.060 77 F HN 0.126 nan 8.300 nan 0.000 0.534 78 E N -0.142 120.200 120.200 0.237 0.000 2.474 78 E HA 0.071 4.436 4.350 0.025 0.000 0.195 78 E C 0.208 176.864 176.600 0.094 0.000 1.039 78 E CA 0.192 56.677 56.400 0.142 0.000 0.881 78 E CB 0.059 29.829 29.700 0.116 0.000 0.970 78 E HN 0.489 nan 8.360 nan 0.000 0.486 79 Q N 0.654 120.504 119.800 0.084 0.000 2.257 79 Q HA 0.338 4.694 4.340 0.025 0.000 0.262 79 Q C -0.100 175.924 176.000 0.039 0.000 0.997 79 Q CA -0.423 55.412 55.803 0.054 0.000 0.873 79 Q CB 1.910 30.674 28.738 0.043 0.000 1.312 79 Q HN 0.009 nan 8.270 nan 0.000 0.450 80 T N -2.280 112.291 114.554 0.029 0.000 2.932 80 T HA 0.535 4.901 4.350 0.025 0.000 0.289 80 T C 0.223 174.927 174.700 0.008 0.000 1.039 80 T CA -0.921 61.193 62.100 0.022 0.000 1.024 80 T CB 1.467 70.349 68.868 0.023 0.000 1.090 80 T HN 0.607 nan 8.240 nan 0.000 0.496 81 S N 0.546 116.249 115.700 0.004 0.000 2.589 81 S HA 0.373 4.859 4.470 0.025 0.000 0.265 81 S C 1.855 176.453 174.600 -0.003 0.000 1.342 81 S CA -0.233 57.961 58.200 -0.009 0.000 1.005 81 S CB -0.003 63.194 63.200 -0.006 0.000 0.909 81 S HN 1.227 nan 8.310 nan 0.000 0.555 82 G N 0.839 109.634 108.800 -0.008 0.000 2.507 82 G HA2 -0.244 3.731 3.960 0.025 0.000 0.221 82 G HA3 -0.244 3.731 3.960 0.025 0.000 0.221 82 G C 1.439 176.341 174.900 0.004 0.000 1.119 82 G CA 1.037 46.137 45.100 0.000 0.000 0.751 82 G HN 1.129 nan 8.290 nan 0.000 0.574 83 S N -0.578 115.123 115.700 0.002 0.000 2.607 83 S HA 0.360 4.845 4.470 0.025 0.000 0.224 83 S C 1.883 176.488 174.600 0.008 0.000 0.969 83 S CA 0.914 59.117 58.200 0.005 0.000 0.927 83 S CB -0.040 63.162 63.200 0.004 0.000 0.772 83 S HN 1.578 nan 8.310 nan 0.000 0.533 84 G N 0.304 109.110 108.800 0.010 0.000 2.175 84 G HA2 -0.250 3.725 3.960 0.025 0.000 0.244 84 G HA3 -0.250 3.725 3.960 0.025 0.000 0.244 84 G C 0.045 174.954 174.900 0.015 0.000 0.982 84 G CA -0.051 45.057 45.100 0.013 0.000 0.641 84 G HN 0.642 nan 8.290 nan 0.000 0.527 85 V N 2.889 122.812 119.914 0.014 0.000 2.470 85 V HA 0.342 4.478 4.120 0.025 0.000 0.276 85 V C -1.361 174.746 176.094 0.023 0.000 1.040 85 V CA -1.193 61.118 62.300 0.018 0.000 1.008 85 V CB 1.042 32.875 31.823 0.016 0.000 0.990 85 V HN 0.119 nan 8.190 nan 0.000 0.477 86 P HA -0.037 nan 4.420 nan 0.000 0.261 86 P C 1.070 178.392 177.300 0.036 0.000 1.165 86 P CA 0.511 63.631 63.100 0.033 0.000 0.759 86 P CB 0.449 32.171 31.700 0.036 0.000 0.772 87 L N 2.389 123.640 121.223 0.046 0.000 2.131 87 L HA -0.193 4.163 4.340 0.025 0.000 0.210 87 L C 2.398 179.320 176.870 0.087 0.000 1.092 87 L CA 2.270 57.175 54.840 0.107 0.000 0.759 87 L CB -1.332 40.809 42.059 0.137 0.000 0.903 87 L HN 0.481 nan 8.230 nan 0.000 0.435 88 T N -3.574 110.966 114.554 -0.024 0.000 2.833 88 T HA -0.169 4.196 4.350 0.025 0.000 0.269 88 T C 1.650 176.320 174.700 -0.050 0.000 1.054 88 T CA 0.925 62.962 62.100 -0.104 0.000 1.135 88 T CB -0.226 68.583 68.868 -0.098 0.000 0.869 88 T HN 0.271 nan 8.240 nan 0.000 0.466 89 E N 1.344 121.540 120.200 -0.006 0.000 2.150 89 E HA 0.035 4.400 4.350 0.025 0.000 0.193 89 E C 2.265 178.864 176.600 -0.002 0.000 0.985 89 E CA 0.586 56.987 56.400 0.000 0.000 0.814 89 E CB -0.392 29.316 29.700 0.013 0.000 0.752 89 E HN 0.558 nan 8.360 nan 0.000 0.466 90 L N 0.268 121.499 121.223 0.014 0.000 2.079 90 L HA -0.193 4.162 4.340 0.025 0.000 0.210 90 L C 2.467 179.325 176.870 -0.019 0.000 1.081 90 L CA 1.002 55.856 54.840 0.023 0.000 0.752 90 L CB -0.407 41.704 42.059 0.086 0.000 0.896 90 L HN 0.113 nan 8.230 nan 0.000 0.433 91 L N -1.147 120.028 121.223 -0.080 0.000 2.162 91 L HA -0.091 4.264 4.340 0.025 0.000 0.205 91 L C 2.627 179.451 176.870 -0.076 0.000 1.086 91 L CA 0.739 55.499 54.840 -0.132 0.000 0.778 91 L CB -0.478 41.412 42.059 -0.282 0.000 0.928 91 L HN 0.124 nan 8.230 nan 0.000 0.446 92 K N 0.985 121.352 120.400 -0.054 0.000 2.063 92 K HA -0.215 4.120 4.320 0.025 0.000 0.208 92 K C 2.523 179.112 176.600 -0.018 0.000 1.048 92 K CA 1.973 58.244 56.287 -0.026 0.000 0.928 92 K CB -0.244 32.250 32.500 -0.010 0.000 0.713 92 K HN 0.295 nan 8.250 nan 0.000 0.442 93 K N 1.957 122.348 120.400 -0.016 0.000 2.147 93 K HA -0.148 4.187 4.320 0.025 0.000 0.205 93 K C 1.826 178.417 176.600 -0.015 0.000 1.049 93 K CA 1.662 57.942 56.287 -0.011 0.000 0.936 93 K CB -0.410 32.087 32.500 -0.005 0.000 0.722 93 K HN 0.232 nan 8.250 nan 0.000 0.446 94 K N -1.481 118.906 120.400 -0.022 0.000 2.486 94 K HA 0.132 4.468 4.320 0.025 0.000 0.194 94 K C 1.087 177.669 176.600 -0.030 0.000 1.033 94 K CA 0.458 56.730 56.287 -0.026 0.000 1.004 94 K CB 0.199 32.683 32.500 -0.028 0.000 0.798 94 K HN 0.571 nan 8.250 nan 0.000 0.495 95 G N 1.759 110.543 108.800 -0.027 0.000 2.143 95 G HA2 -0.265 3.710 3.960 0.025 0.000 0.248 95 G HA3 -0.265 3.710 3.960 0.025 0.000 0.248 95 G C 0.056 174.940 174.900 -0.028 0.000 0.991 95 G CA -0.163 44.923 45.100 -0.025 0.000 0.689 95 G HN 0.219 nan 8.290 nan 0.000 0.522 96 I N 1.230 121.778 120.570 -0.037 0.000 2.428 96 I HA 0.269 4.454 4.170 0.025 0.000 0.289 96 I C 0.538 176.648 176.117 -0.011 0.000 1.019 96 I CA -0.818 60.459 61.300 -0.037 0.000 1.351 96 I CB 0.845 38.807 38.000 -0.063 0.000 1.412 96 I HN -0.005 nan 8.210 nan 0.000 0.513 97 E N 6.289 126.509 120.200 0.033 0.000 2.384 97 E HA 0.266 4.631 4.350 0.025 0.000 0.266 97 E C -0.414 176.331 176.600 0.242 0.000 1.012 97 E CA 0.046 56.531 56.400 0.140 0.000 0.901 97 E CB 1.094 30.888 29.700 0.156 0.000 0.967 97 E HN 0.384 nan 8.360 nan 0.000 0.435 98 I N 1.397 122.062 120.570 0.158 0.000 2.359 98 I HA 0.386 4.572 4.170 0.025 0.000 0.294 98 I C 0.751 176.686 176.117 -0.304 0.000 0.987 98 I CA -0.314 60.968 61.300 -0.030 0.000 1.225 98 I CB 1.781 39.763 38.000 -0.029 0.000 1.366 98 I HN 0.375 nan 8.210 nan 0.000 0.466 99 G N 5.614 113.966 108.800 -0.747 0.000 2.533 99 G HA2 0.712 4.687 3.960 0.025 0.000 0.304 99 G HA3 0.712 4.687 3.960 0.025 0.000 0.304 99 G C -1.767 172.858 174.900 -0.459 0.000 1.263 99 G CA -0.439 43.882 45.100 -1.298 0.000 0.964 99 G HN 0.389 nan 8.290 nan 0.000 0.479 100 I N 0.235 120.565 120.570 -0.401 0.000 2.436 100 I HA 0.451 4.637 4.170 0.025 0.000 0.289 100 I C -0.120 175.847 176.117 -0.251 0.000 1.010 100 I CA -1.654 59.449 61.300 -0.327 0.000 1.098 100 I CB 1.800 39.298 38.000 -0.837 0.000 1.266 100 I HN 0.326 nan 8.210 nan 0.000 0.434 101 K N 7.503 127.801 120.400 -0.170 0.000 2.349 101 K HA 0.234 4.569 4.320 0.025 0.000 0.288 101 K C -0.326 176.174 176.600 -0.167 0.000 1.058 101 K CA 0.043 56.255 56.287 -0.125 0.000 0.953 101 K CB 0.537 32.978 32.500 -0.099 0.000 0.997 101 K HN 0.858 nan 8.250 nan 0.000 0.477 102 L N 2.907 124.067 121.223 -0.105 0.000 2.664 102 L HA 0.063 4.418 4.340 0.025 0.000 0.233 102 L C 0.237 176.953 176.870 -0.257 0.000 1.113 102 L CA -0.300 54.511 54.840 -0.047 0.000 0.896 102 L CB 0.148 42.345 42.059 0.230 0.000 1.163 102 L HN 0.690 nan 8.230 nan 0.000 0.497 103 D N -0.490 119.481 120.400 -0.714 0.000 2.362 103 D HA 0.013 4.668 4.640 0.025 0.000 0.242 103 D C 0.228 176.109 176.300 -0.699 0.000 1.132 103 D CA -0.204 52.947 54.000 -1.415 0.000 0.907 103 D CB 0.703 40.383 40.800 -1.866 0.000 1.195 103 D HN -0.089 nan 8.370 nan 0.000 0.429 104 K N 1.337 121.385 120.400 -0.586 0.000 2.681 104 K HA 0.408 4.744 4.320 0.025 0.000 0.211 104 K C 0.493 176.936 176.600 -0.261 0.000 1.075 104 K CA -0.248 55.860 56.287 -0.298 0.000 1.141 104 K CB 0.345 32.744 32.500 -0.168 0.000 0.896 104 K HN 0.732 nan 8.250 nan 0.000 0.470 105 G N 1.000 109.599 108.800 -0.336 0.000 2.587 105 G HA2 -0.228 3.747 3.960 0.025 0.000 0.212 105 G HA3 -0.228 3.747 3.960 0.025 0.000 0.212 105 G C -1.037 173.737 174.900 -0.211 0.000 1.327 105 G CA -1.009 43.949 45.100 -0.238 0.000 0.898 105 G HN 0.129 nan 8.290 nan 0.000 0.551 106 L N 0.487 121.628 121.223 -0.137 0.000 2.354 106 L HA 0.857 5.213 4.340 0.025 0.000 0.269 106 L C 0.703 177.542 176.870 -0.053 0.000 1.005 106 L CA -1.124 53.657 54.840 -0.098 0.000 0.819 106 L CB 1.918 43.924 42.059 -0.089 0.000 1.311 106 L HN 0.921 nan 8.230 nan 0.000 0.423 107 I N -2.947 117.608 120.570 -0.024 0.000 3.108 107 I HA 0.581 4.766 4.170 0.025 0.000 0.312 107 I C -0.921 175.216 176.117 0.033 0.000 1.095 107 I CA -0.942 60.360 61.300 0.003 0.000 1.000 107 I CB 2.069 40.076 38.000 0.013 0.000 1.229 107 I HN 0.354 nan 8.210 nan 0.000 0.454 108 D N 2.039 122.459 120.400 0.033 0.000 2.423 108 D HA 0.170 4.825 4.640 0.025 0.000 0.238 108 D C -1.333 175.042 176.300 0.124 0.000 1.142 108 D CA 1.006 55.035 54.000 0.048 0.000 0.884 108 D CB 0.696 41.500 40.800 0.007 0.000 1.199 108 D HN 0.561 nan 8.370 nan 0.000 0.438 109 Y N 1.542 121.831 120.300 -0.019 0.000 2.361 109 Y HA 0.189 4.751 4.550 0.021 0.000 0.328 109 Y C 0.545 176.444 175.900 -0.001 0.000 1.044 109 Y CA -0.654 57.442 58.100 -0.008 0.000 1.085 109 Y CB 0.854 39.311 38.460 -0.004 0.000 1.194 109 Y HN 0.444 nan 8.280 nan 0.000 0.438 110 K N 1.341 121.443 120.400 -0.496 0.000 1.824 110 K HA -0.295 4.040 4.320 0.025 0.000 0.120 110 K C -0.264 176.255 176.600 -0.134 0.000 1.268 110 K CA 1.779 57.865 56.287 -0.336 0.000 0.420 110 K CB -0.985 31.313 32.500 -0.338 0.000 0.586 110 K HN 0.749 nan 8.250 nan 0.000 0.907 111 E N 1.696 121.850 120.200 -0.077 0.000 2.092 111 E HA 0.484 4.850 4.350 0.025 0.000 0.271 111 E C 0.307 176.899 176.600 -0.014 0.000 0.919 111 E CA 0.685 57.054 56.400 -0.052 0.000 0.760 111 E CB 0.783 30.451 29.700 -0.053 0.000 1.106 111 E HN 0.930 nan 8.360 nan 0.000 0.408 112 K N 1.187 121.567 120.400 -0.034 0.000 3.553 112 K HA -0.176 4.159 4.320 0.025 0.000 0.303 112 K C 0.282 176.926 176.600 0.073 0.000 1.327 112 K CA 1.972 58.249 56.287 -0.018 0.000 0.983 112 K CB -2.576 29.884 32.500 -0.065 0.000 1.275 112 K HN 0.802 nan 8.250 nan 0.000 0.453 113 E N -0.886 119.375 120.200 0.102 0.000 2.396 113 E HA 0.749 5.115 4.350 0.025 0.000 0.251 113 E C -0.631 176.065 176.600 0.161 0.000 0.949 113 E CA -1.304 55.209 56.400 0.189 0.000 0.834 113 E CB 1.238 31.114 29.700 0.292 0.000 1.309 113 E HN 0.193 nan 8.360 nan 0.000 0.405 114 K N 1.024 121.519 120.400 0.159 0.000 2.469 114 K HA 0.531 4.866 4.320 0.025 0.000 0.254 114 K C -0.714 175.846 176.600 -0.067 0.000 0.939 114 K CA -0.557 55.772 56.287 0.069 0.000 0.812 114 K CB 2.000 34.536 32.500 0.060 0.000 1.301 114 K HN 0.587 nan 8.250 nan 0.000 0.433 115 I N -1.916 118.609 120.570 -0.074 0.000 2.740 115 I HA 0.548 4.733 4.170 0.025 0.000 0.303 115 I C 0.268 176.332 176.117 -0.088 0.000 1.044 115 I CA -0.841 60.361 61.300 -0.164 0.000 1.064 115 I CB 2.187 40.064 38.000 -0.206 0.000 1.249 115 I HN 0.502 nan 8.210 nan 0.000 0.433 116 S N 3.285 118.952 115.700 -0.055 0.000 2.616 116 S HA 0.800 5.285 4.470 0.025 0.000 0.277 116 S C -0.117 174.547 174.600 0.106 0.000 1.234 116 S CA -0.483 57.704 58.200 -0.021 0.000 1.028 116 S CB 1.709 64.917 63.200 0.014 0.000 0.988 116 S HN 0.999 nan 8.310 nan 0.000 0.522 117 V N -2.337 117.573 119.914 -0.007 0.000 3.102 117 V HA 0.978 5.113 4.120 0.025 0.000 0.312 117 V C 0.563 176.686 176.094 0.048 0.000 1.135 117 V CA -0.241 62.115 62.300 0.093 0.000 1.022 117 V CB 0.912 32.745 31.823 0.017 0.000 1.056 117 V HN 1.717 nan 8.190 nan 0.000 0.436 118 G N 0.740 109.683 108.800 0.237 0.000 2.370 118 G HA2 -0.145 3.831 3.960 0.025 0.000 0.174 118 G HA3 -0.145 3.831 3.960 0.025 0.000 0.174 118 G C 0.325 175.470 174.900 0.408 0.000 1.002 118 G CA 0.045 45.292 45.100 0.245 0.000 0.730 118 G HN 0.922 nan 8.290 nan 0.000 0.497 119 L N 0.353 121.814 121.223 0.397 0.000 2.191 119 L HA 0.016 4.371 4.340 0.025 0.000 0.212 119 L C 2.610 179.557 176.870 0.127 0.000 1.103 119 L CA 1.724 56.683 54.840 0.200 0.000 0.769 119 L CB -0.226 41.872 42.059 0.065 0.000 0.908 119 L HN 0.221 nan 8.230 nan 0.000 0.438 120 E N 0.251 120.519 120.200 0.113 0.000 2.150 120 E HA -0.176 4.190 4.350 0.025 0.000 0.193 120 E C 0.998 177.639 176.600 0.069 0.000 0.985 120 E CA 1.213 57.657 56.400 0.073 0.000 0.814 120 E CB -0.153 29.583 29.700 0.060 0.000 0.752 120 E HN 0.581 nan 8.360 nan 0.000 0.466 121 D N -0.510 119.942 120.400 0.087 0.000 2.538 121 D HA 0.008 4.664 4.640 0.025 0.000 0.231 121 D C 1.286 177.649 176.300 0.105 0.000 1.229 121 D CA -0.312 53.735 54.000 0.078 0.000 0.828 121 D CB -0.151 40.687 40.800 0.064 0.000 1.035 121 D HN 0.057 nan 8.370 nan 0.000 0.495 122 L N 1.117 122.423 121.223 0.138 0.000 2.042 122 L HA -0.097 4.258 4.340 0.025 0.000 0.210 122 L C 1.622 178.564 176.870 0.121 0.000 1.076 122 L CA 1.954 56.899 54.840 0.174 0.000 0.749 122 L CB -0.662 41.523 42.059 0.211 0.000 0.893 122 L HN 0.010 nan 8.230 nan 0.000 0.432 123 D N -1.080 119.367 120.400 0.078 0.000 2.084 123 D HA -0.225 4.430 4.640 0.025 0.000 0.194 123 D C 2.255 178.586 176.300 0.053 0.000 0.990 123 D CA 1.646 55.678 54.000 0.053 0.000 0.826 123 D CB -0.128 40.691 40.800 0.030 0.000 0.971 123 D HN 0.382 nan 8.370 nan 0.000 0.453 124 L N -0.130 121.122 121.223 0.048 0.000 2.013 124 L HA -0.212 4.143 4.340 0.025 0.000 0.212 124 L C 2.745 179.641 176.870 0.044 0.000 1.073 124 L CA 1.525 56.386 54.840 0.035 0.000 0.753 124 L CB -0.366 41.711 42.059 0.029 0.000 0.890 124 L HN 0.044 nan 8.230 nan 0.000 0.432 125 R N -1.357 119.194 120.500 0.086 0.000 2.092 125 R HA -0.124 4.231 4.340 0.025 0.000 0.231 125 R C 2.368 178.789 176.300 0.201 0.000 1.119 125 R CA 1.463 57.645 56.100 0.137 0.000 0.970 125 R CB -0.766 29.661 30.300 0.212 0.000 0.864 125 R HN 0.400 nan 8.270 nan 0.000 0.440 126 C N 0.950 120.348 119.300 0.164 0.000 2.403 126 C HA -0.121 4.354 4.460 0.025 0.000 0.277 126 C C 1.958 177.010 174.990 0.104 0.000 1.248 126 C CA 0.925 60.031 59.018 0.147 0.000 1.762 126 C CB -0.579 27.214 27.740 0.089 0.000 2.014 126 C HN 0.446 nan 8.230 nan 0.000 0.486 127 K N 0.657 121.088 120.400 0.053 0.000 2.487 127 K HA 0.017 4.352 4.320 0.025 0.000 0.192 127 K C 0.896 177.472 176.600 -0.041 0.000 1.027 127 K CA -0.030 56.264 56.287 0.012 0.000 1.054 127 K CB 0.014 32.518 32.500 0.006 0.000 0.824 127 K HN 0.387 nan 8.250 nan 0.000 0.510 128 S N 0.837 116.478 115.700 -0.100 0.000 2.560 128 S HA -0.024 4.462 4.470 0.025 0.000 0.284 128 S C 1.359 175.803 174.600 -0.259 0.000 1.327 128 S CA -0.289 57.762 58.200 -0.248 0.000 1.055 128 S CB 0.915 63.811 63.200 -0.507 0.000 0.868 128 S HN 0.356 nan 8.310 nan 0.000 0.506 129 S N 4.454 120.029 115.700 -0.207 0.000 2.423 129 S HA -0.058 4.427 4.470 0.025 0.000 0.231 129 S C 2.080 176.574 174.600 -0.176 0.000 1.014 129 S CA 0.735 58.851 58.200 -0.140 0.000 0.965 129 S CB -0.903 62.243 63.200 -0.091 0.000 0.785 129 S HN 0.992 nan 8.310 nan 0.000 0.495 130 A N 1.446 124.059 122.820 -0.344 0.000 1.940 130 A HA 0.043 4.378 4.320 0.025 0.000 0.219 130 A C 1.391 178.796 177.584 -0.299 0.000 1.176 130 A CA 1.276 53.097 52.037 -0.360 0.000 0.631 130 A CB -0.834 17.796 19.000 -0.616 0.000 0.814 130 A HN 0.590 nan 8.150 nan 0.000 0.446 131 F N -0.369 119.401 119.950 -0.299 0.000 2.645 131 F HA 0.321 4.861 4.527 0.023 0.000 0.300 131 F C 2.165 177.883 175.800 -0.137 0.000 1.115 131 F CA -0.246 57.494 58.000 -0.433 0.000 1.355 131 F CB -1.099 37.609 39.000 -0.488 0.000 1.026 131 F HN 0.289 nan 8.300 nan 0.000 0.536 132 K N 0.122 120.563 120.400 0.068 0.000 2.113 132 K HA -0.176 4.159 4.320 0.025 0.000 0.208 132 K C 1.451 178.110 176.600 0.099 0.000 1.047 132 K CA 2.173 58.499 56.287 0.065 0.000 0.928 132 K CB -0.859 31.665 32.500 0.040 0.000 0.716 132 K HN 0.258 nan 8.250 nan 0.000 0.446 133 D N -0.399 120.096 120.400 0.158 0.000 2.349 133 D HA 0.192 4.848 4.640 0.025 0.000 0.215 133 D C 0.612 177.005 176.300 0.154 0.000 1.016 133 D CA 0.599 54.686 54.000 0.145 0.000 0.870 133 D CB -0.036 40.852 40.800 0.146 0.000 0.917 133 D HN 0.563 nan 8.370 nan 0.000 0.524 134 A N 0.875 123.803 122.820 0.181 0.000 2.477 134 A HA 0.268 4.603 4.320 0.025 0.000 0.246 134 A C 1.310 178.937 177.584 0.072 0.000 1.078 134 A CA 0.221 52.322 52.037 0.107 0.000 0.770 134 A CB 0.292 19.301 19.000 0.015 0.000 1.011 134 A HN 0.169 nan 8.150 nan 0.000 0.494 135 T N -1.113 113.500 114.554 0.099 0.000 3.043 135 T HA 0.475 4.841 4.350 0.025 0.000 0.272 135 T C -0.024 174.823 174.700 0.244 0.000 0.990 135 T CA 0.381 62.566 62.100 0.143 0.000 0.897 135 T CB -0.702 68.255 68.868 0.150 0.000 1.111 135 T HN 1.082 nan 8.240 nan 0.000 0.529 136 F N -0.113 119.843 119.950 0.009 0.000 2.715 136 F HA 0.929 5.471 4.527 0.024 0.000 0.318 136 F C -1.166 174.650 175.800 0.027 0.000 1.141 136 F CA -1.686 56.318 58.000 0.008 0.000 0.950 136 F CB 1.015 40.014 39.000 -0.002 0.000 1.374 136 F HN 0.116 nan 8.300 nan 0.000 0.477 137 A N 1.281 124.203 122.820 0.170 0.000 2.564 137 A HA 0.826 5.161 4.320 0.025 0.000 0.288 137 A C -1.774 175.987 177.584 0.295 0.000 1.164 137 A CA -0.945 51.147 52.037 0.092 0.000 0.712 137 A CB 2.263 21.363 19.000 0.165 0.000 1.303 137 A HN 0.898 nan 8.150 nan 0.000 0.418 138 K N 0.153 120.695 120.400 0.237 0.000 2.508 138 K HA 0.477 4.812 4.320 0.025 0.000 0.260 138 K C -2.291 174.346 176.600 0.063 0.000 0.949 138 K CA -0.469 55.950 56.287 0.221 0.000 0.834 138 K CB 2.100 34.672 32.500 0.119 0.000 1.365 138 K HN 0.754 nan 8.250 nan 0.000 0.437 139 W N 4.841 125.918 121.300 -0.372 0.000 3.211 139 W HA 0.357 5.038 4.660 0.035 0.000 0.335 139 W C -1.712 174.597 176.519 -0.349 0.000 1.113 139 W CA -0.528 56.462 57.345 -0.591 0.000 1.235 139 W CB 1.449 30.021 29.460 -1.481 0.000 1.365 139 W HN 0.677 nan 8.180 nan 0.000 0.476 140 R N 3.992 124.375 120.500 -0.195 0.000 2.387 140 R HA 0.623 4.979 4.340 0.025 0.000 0.314 140 R C -0.858 175.379 176.300 -0.106 0.000 0.958 140 R CA -0.078 55.964 56.100 -0.097 0.000 0.846 140 R CB 1.613 31.826 30.300 -0.145 0.000 1.147 140 R HN 0.350 nan 8.270 nan 0.000 0.447 141 S N 3.295 118.958 115.700 -0.061 0.000 2.638 141 S HA 0.545 5.030 4.470 0.025 0.000 0.298 141 S C -1.362 173.057 174.600 -0.302 0.000 1.111 141 S CA -0.683 57.389 58.200 -0.214 0.000 1.027 141 S CB 1.528 64.550 63.200 -0.296 0.000 1.064 141 S HN 0.502 nan 8.310 nan 0.000 0.525 142 L N 2.112 123.078 121.223 -0.428 0.000 2.409 142 L HA 0.611 4.966 4.340 0.025 0.000 0.272 142 L C -2.004 174.615 176.870 -0.417 0.000 0.980 142 L CA -0.327 54.293 54.840 -0.367 0.000 0.826 142 L CB 0.920 42.754 42.059 -0.376 0.000 1.268 142 L HN 0.551 nan 8.230 nan 0.000 0.407 143 F N 5.059 125.001 119.950 -0.014 0.000 2.308 143 F HA 0.430 4.971 4.527 0.023 0.000 0.370 143 F C -0.332 175.548 175.800 0.133 0.000 1.100 143 F CA -0.386 57.657 58.000 0.073 0.000 1.108 143 F CB 0.474 39.524 39.000 0.084 0.000 1.293 143 F HN 0.331 nan 8.300 nan 0.000 0.478 144 Y N 2.384 122.836 120.300 0.254 0.000 2.397 144 Y HA 0.244 4.808 4.550 0.024 0.000 0.335 144 Y C -0.147 175.820 175.900 0.110 0.000 1.213 144 Y CA 0.245 58.472 58.100 0.212 0.000 1.391 144 Y CB 0.554 39.085 38.460 0.117 0.000 1.293 144 Y HN 0.386 nan 8.280 nan 0.000 0.557 145 F N 2.677 122.560 119.950 -0.112 0.000 2.449 145 F HA 0.468 5.011 4.527 0.026 0.000 0.342 145 F C -0.901 174.739 175.800 -0.267 0.000 1.127 145 F CA -0.628 57.278 58.000 -0.157 0.000 0.975 145 F CB 0.806 39.653 39.000 -0.256 0.000 1.146 145 F HN 0.390 nan 8.300 nan 0.000 0.444 146 Y N -0.195 120.267 120.300 0.268 0.000 2.829 146 Y HA 0.452 5.017 4.550 0.024 0.000 0.322 146 Y C 0.077 176.064 175.900 0.145 0.000 1.357 146 Y CA -1.265 56.968 58.100 0.221 0.000 1.081 146 Y CB 0.070 38.628 38.460 0.164 0.000 1.339 146 Y HN 0.465 nan 8.280 nan 0.000 0.469 147 D N -0.238 120.341 120.400 0.299 0.000 2.425 147 D HA 0.392 5.047 4.640 0.025 0.000 0.247 147 D C 1.201 177.580 176.300 0.132 0.000 1.147 147 D CA 0.524 54.631 54.000 0.178 0.000 0.879 147 D CB -0.077 40.806 40.800 0.138 0.000 1.179 147 D HN 1.437 nan 8.370 nan 0.000 0.456 148 G N 0.453 109.301 108.800 0.080 0.000 2.184 148 G HA2 -0.183 3.792 3.960 0.025 0.000 0.264 148 G HA3 -0.183 3.792 3.960 0.025 0.000 0.264 148 G C 0.353 175.267 174.900 0.023 0.000 0.975 148 G CA 0.558 45.685 45.100 0.045 0.000 0.642 148 G HN 0.964 nan 8.290 nan 0.000 0.536 149 I N 0.738 121.311 120.570 0.006 0.000 2.619 149 I HA 0.380 4.565 4.170 0.025 0.000 0.292 149 I C -2.479 173.423 176.117 -0.359 0.000 1.100 149 I CA -2.729 58.546 61.300 -0.042 0.000 1.043 149 I CB 2.753 40.842 38.000 0.147 0.000 1.239 149 I HN -0.202 nan 8.210 nan 0.000 0.420 150 P HA 0.082 nan 4.420 nan 0.000 0.268 150 P C -0.679 176.565 177.300 -0.094 0.000 1.204 150 P CA -0.254 62.731 63.100 -0.192 0.000 0.768 150 P CB 0.549 32.083 31.700 -0.277 0.000 0.842 151 S N 1.258 116.977 115.700 0.031 0.000 2.592 151 S HA 0.115 4.600 4.470 0.025 0.000 0.271 151 S C 1.350 175.976 174.600 0.042 0.000 1.326 151 S CA -0.287 57.938 58.200 0.042 0.000 1.024 151 S CB 0.937 64.189 63.200 0.088 0.000 0.921 151 S HN 0.398 nan 8.310 nan 0.000 0.527 152 E N 1.286 121.501 120.200 0.024 0.000 2.130 152 E HA -0.209 4.156 4.350 0.025 0.000 0.196 152 E C 1.113 177.754 176.600 0.068 0.000 0.998 152 E CA 2.052 58.467 56.400 0.026 0.000 0.806 152 E CB -0.391 29.319 29.700 0.017 0.000 0.738 152 E HN 0.743 nan 8.360 nan 0.000 0.459 153 D N -0.408 120.059 120.400 0.112 0.000 2.123 153 D HA -0.185 4.470 4.640 0.025 0.000 0.196 153 D C 2.030 178.443 176.300 0.188 0.000 0.992 153 D CA 1.394 55.501 54.000 0.178 0.000 0.833 153 D CB -0.783 40.164 40.800 0.245 0.000 0.954 153 D HN 0.334 nan 8.370 nan 0.000 0.455 154 C N 0.512 119.952 119.300 0.233 0.000 2.440 154 C HA -0.030 4.445 4.460 0.025 0.000 0.278 154 C C 2.839 177.901 174.990 0.121 0.000 1.295 154 C CA 0.026 59.095 59.018 0.086 0.000 1.738 154 C CB -1.204 26.682 27.740 0.244 0.000 1.987 154 C HN 0.223 nan 8.230 nan 0.000 0.492 155 I N 1.471 122.131 120.570 0.149 0.000 2.179 155 I HA -0.177 4.008 4.170 0.025 0.000 0.242 155 I C 2.314 178.458 176.117 0.045 0.000 1.088 155 I CA 1.612 62.977 61.300 0.110 0.000 1.357 155 I CB -0.671 37.284 38.000 -0.075 0.000 1.051 155 I HN 0.409 nan 8.210 nan 0.000 0.409 156 N N 0.582 119.284 118.700 0.005 0.000 2.058 156 N HA -0.230 4.525 4.740 0.025 0.000 0.191 156 N C 1.860 177.169 175.510 -0.335 0.000 1.037 156 N CA 1.422 54.422 53.050 -0.083 0.000 0.848 156 N CB -0.391 38.129 38.487 0.055 0.000 1.021 156 N HN 0.301 nan 8.380 nan 0.000 0.422 157 E N 1.303 121.365 120.200 -0.229 0.000 2.077 157 E HA -0.051 4.314 4.350 0.025 0.000 0.193 157 E C 1.520 177.930 176.600 -0.316 0.000 0.989 157 E CA 1.179 57.398 56.400 -0.302 0.000 0.800 157 E CB -0.235 29.237 29.700 -0.381 0.000 0.746 157 E HN 0.284 nan 8.360 nan 0.000 0.452 158 N N -0.551 118.002 118.700 -0.245 0.000 2.188 158 N HA -0.125 4.630 4.740 0.025 0.000 0.184 158 N C 1.788 177.216 175.510 -0.136 0.000 1.018 158 N CA 1.279 54.222 53.050 -0.178 0.000 0.858 158 N CB -0.342 38.032 38.487 -0.188 0.000 0.989 158 N HN 0.278 nan 8.380 nan 0.000 0.426 159 C N -0.078 119.134 119.300 -0.147 0.000 2.440 159 C HA -0.006 4.469 4.460 0.025 0.000 0.278 159 C C 3.130 177.908 174.990 -0.353 0.000 1.295 159 C CA 0.579 59.510 59.018 -0.145 0.000 1.738 159 C CB -0.957 26.772 27.740 -0.019 0.000 1.987 159 C HN 0.461 nan 8.230 nan 0.000 0.492 160 S N 0.558 115.814 115.700 -0.740 0.000 2.368 160 S HA -0.092 4.393 4.470 0.025 0.000 0.225 160 S C 1.645 176.071 174.600 -0.290 0.000 1.030 160 S CA 1.440 59.252 58.200 -0.647 0.000 0.999 160 S CB -0.318 62.458 63.200 -0.707 0.000 0.844 160 S HN 0.576 nan 8.310 nan 0.000 0.459 161 I N 1.230 121.639 120.570 -0.267 0.000 2.226 161 I HA -0.189 3.997 4.170 0.025 0.000 0.245 161 I C 2.252 178.152 176.117 -0.362 0.000 1.100 161 I CA 1.118 62.265 61.300 -0.255 0.000 1.374 161 I CB -0.358 37.547 38.000 -0.159 0.000 1.057 161 I HN 0.300 nan 8.210 nan 0.000 0.413 162 L N 0.353 121.416 121.223 -0.267 0.000 2.046 162 L HA -0.214 4.141 4.340 0.025 0.000 0.208 162 L C 2.795 179.623 176.870 -0.070 0.000 1.077 162 L CA 1.437 56.151 54.840 -0.211 0.000 0.747 162 L CB -0.678 41.349 42.059 -0.054 0.000 0.896 162 L HN 0.254 nan 8.230 nan 0.000 0.432 163 A N -0.205 122.580 122.820 -0.058 0.000 1.930 163 A HA -0.182 4.153 4.320 0.025 0.000 0.217 163 A C 2.316 179.873 177.584 -0.046 0.000 1.175 163 A CA 1.428 53.464 52.037 -0.002 0.000 0.627 163 A CB -0.277 18.779 19.000 0.093 0.000 0.815 163 A HN 0.297 nan 8.150 nan 0.000 0.443 164 K N -1.470 118.875 120.400 -0.092 0.000 2.097 164 K HA -0.151 4.184 4.320 0.025 0.000 0.205 164 K C 1.949 178.458 176.600 -0.151 0.000 1.050 164 K CA 1.615 57.840 56.287 -0.104 0.000 0.938 164 K CB -0.395 32.038 32.500 -0.112 0.000 0.718 164 K HN 0.689 nan 8.250 nan 0.000 0.442 165 Y N 1.389 121.444 120.300 -0.409 0.000 2.165 165 Y HA -0.246 4.315 4.550 0.019 0.000 0.286 165 Y C 2.122 177.891 175.900 -0.219 0.000 1.155 165 Y CA 1.368 59.190 58.100 -0.463 0.000 1.164 165 Y CB -0.409 37.489 38.460 -0.938 0.000 0.978 165 Y HN 0.009 nan 8.280 nan 0.000 0.513 166 A N 0.553 123.127 122.820 -0.409 0.000 1.877 166 A HA -0.189 4.146 4.320 0.025 0.000 0.216 166 A C 2.243 179.663 177.584 -0.273 0.000 1.186 166 A CA 1.936 53.712 52.037 -0.434 0.000 0.620 166 A CB -1.229 17.679 19.000 -0.154 0.000 0.822 166 A HN 0.585 nan 8.150 nan 0.000 0.443 167 I N -0.073 120.404 120.570 -0.154 0.000 2.315 167 I HA -0.170 4.016 4.170 0.025 0.000 0.248 167 I C 2.136 178.196 176.117 -0.094 0.000 1.117 167 I CA 1.073 62.323 61.300 -0.085 0.000 1.404 167 I CB -0.222 37.755 38.000 -0.039 0.000 1.071 167 I HN 0.377 nan 8.210 nan 0.000 0.419 168 I N -0.669 119.828 120.570 -0.121 0.000 2.179 168 I HA -0.387 3.799 4.170 0.025 0.000 0.242 168 I C 2.610 178.673 176.117 -0.090 0.000 1.088 168 I CA 1.325 62.575 61.300 -0.084 0.000 1.357 168 I CB -0.590 37.374 38.000 -0.059 0.000 1.051 168 I HN 0.305 nan 8.210 nan 0.000 0.409 169 C N 0.359 119.543 119.300 -0.193 0.000 2.393 169 C HA -0.211 4.265 4.460 0.025 0.000 0.276 169 C C 2.883 177.835 174.990 -0.063 0.000 1.215 169 C CA 1.035 59.955 59.018 -0.163 0.000 1.743 169 C CB -1.174 26.364 27.740 -0.337 0.000 2.044 169 C HN 0.523 nan 8.230 nan 0.000 0.464 170 Q N 0.418 120.183 119.800 -0.058 0.000 2.050 170 Q HA -0.188 4.167 4.340 0.025 0.000 0.202 170 Q C 2.219 178.310 176.000 0.151 0.000 0.980 170 Q CA 1.329 57.160 55.803 0.046 0.000 0.840 170 Q CB -0.255 28.514 28.738 0.052 0.000 0.898 170 Q HN 0.669 nan 8.270 nan 0.000 0.424 171 K N 0.508 120.941 120.400 0.056 0.000 2.281 171 K HA -0.089 4.246 4.320 0.025 0.000 0.203 171 K C 1.222 177.872 176.600 0.084 0.000 1.046 171 K CA 0.737 57.035 56.287 0.017 0.000 0.938 171 K CB -0.010 32.467 32.500 -0.038 0.000 0.737 171 K HN 0.204 nan 8.250 nan 0.000 0.458 172 N N -0.222 118.531 118.700 0.088 0.000 2.270 172 N HA 0.010 4.766 4.740 0.025 0.000 0.198 172 N C 0.560 176.128 175.510 0.098 0.000 1.117 172 N CA 0.732 53.835 53.050 0.089 0.000 0.845 172 N CB 1.337 39.853 38.487 0.049 0.000 0.980 172 N HN 0.339 nan 8.380 nan 0.000 0.486 173 G N 0.958 109.825 108.800 0.113 0.000 2.132 173 G HA2 -0.236 3.739 3.960 0.025 0.000 0.234 173 G HA3 -0.236 3.739 3.960 0.025 0.000 0.234 173 G C -0.200 174.675 174.900 -0.041 0.000 0.989 173 G CA -0.177 44.881 45.100 -0.070 0.000 0.676 173 G HN 0.229 nan 8.290 nan 0.000 0.522 174 L N 0.511 121.736 121.223 0.004 0.000 2.322 174 L HA 0.613 4.969 4.340 0.025 0.000 0.281 174 L C 0.593 177.477 176.870 0.023 0.000 1.014 174 L CA -1.315 53.538 54.840 0.023 0.000 0.815 174 L CB 2.127 44.197 42.059 0.019 0.000 1.247 174 L HN -0.088 nan 8.230 nan 0.000 0.421 175 V N 5.073 125.030 119.914 0.072 0.000 2.427 175 V HA 0.195 4.330 4.120 0.025 0.000 0.268 175 V C -1.907 174.241 176.094 0.090 0.000 1.046 175 V CA -1.210 61.129 62.300 0.065 0.000 0.970 175 V CB 0.917 32.777 31.823 0.062 0.000 1.001 175 V HN 0.564 nan 8.190 nan 0.000 0.476 176 P HA 0.391 nan 4.420 nan 0.000 0.290 176 P C -0.642 176.747 177.300 0.149 0.000 1.276 176 P CA -0.325 62.785 63.100 0.017 0.000 0.808 176 P CB 1.118 32.625 31.700 -0.322 0.000 0.966 177 I N 3.466 124.211 120.570 0.291 0.000 2.331 177 I HA 0.220 4.405 4.170 0.025 0.000 0.292 177 I C 0.598 176.903 176.117 0.314 0.000 0.998 177 I CA -1.031 60.404 61.300 0.225 0.000 1.267 177 I CB 1.532 39.657 38.000 0.207 0.000 1.386 177 I HN 0.135 nan 8.210 nan 0.000 0.476 178 V N 2.823 122.862 119.914 0.209 0.000 2.394 178 V HA 0.495 4.630 4.120 0.025 0.000 0.282 178 V C -0.180 175.970 176.094 0.093 0.000 1.031 178 V CA -0.509 61.901 62.300 0.183 0.000 0.881 178 V CB 1.494 33.409 31.823 0.154 0.000 0.982 178 V HN 0.886 nan 8.190 nan 0.000 0.451 179 E N 6.747 127.000 120.200 0.089 0.000 2.489 179 E HA 0.412 4.777 4.350 0.025 0.000 0.232 179 E C -2.655 173.996 176.600 0.085 0.000 0.990 179 E CA -2.165 54.276 56.400 0.069 0.000 0.768 179 E CB 1.947 31.679 29.700 0.054 0.000 1.270 179 E HN 0.689 nan 8.360 nan 0.000 0.423 180 P HA 0.113 nan 4.420 nan 0.000 0.231 180 P C -0.550 176.923 177.300 0.288 0.000 1.811 180 P CA -0.137 63.118 63.100 0.258 0.000 1.051 180 P CB -0.068 31.809 31.700 0.295 0.000 1.951 181 E N 1.949 122.262 120.200 0.187 0.000 2.324 181 E HA 0.150 4.515 4.350 0.025 0.000 0.271 181 E C -0.605 176.171 176.600 0.294 0.000 1.028 181 E CA -0.465 56.045 56.400 0.184 0.000 0.890 181 E CB 0.680 30.433 29.700 0.089 0.000 1.004 181 E HN 0.072 nan 8.360 nan 0.000 0.431 182 V N 6.590 126.668 119.914 0.273 0.000 2.368 182 V HA 0.072 4.207 4.120 0.025 0.000 0.266 182 V C 0.007 176.238 176.094 0.228 0.000 1.045 182 V CA -0.447 62.017 62.300 0.273 0.000 0.899 182 V CB 0.142 32.050 31.823 0.140 0.000 1.006 182 V HN 0.575 nan 8.190 nan 0.000 0.470 183 F N 5.425 125.380 119.950 0.009 0.000 2.506 183 F HA 0.198 4.742 4.527 0.027 0.000 0.371 183 F C 0.777 176.568 175.800 -0.015 0.000 1.078 183 F CA -0.835 57.110 58.000 -0.092 0.000 1.195 183 F CB 1.016 39.814 39.000 -0.337 0.000 1.099 183 F HN 0.407 nan 8.300 nan 0.000 0.548 184 L N 4.402 125.546 121.223 -0.132 0.000 2.141 184 L HA -0.055 4.300 4.340 0.025 0.000 0.209 184 L C 0.848 177.479 176.870 -0.399 0.000 1.094 184 L CA 1.473 56.181 54.840 -0.219 0.000 0.763 184 L CB -0.738 41.138 42.059 -0.305 0.000 0.908 184 L HN 0.569 nan 8.230 nan 0.000 0.437 185 E N 0.197 119.885 120.200 -0.853 0.000 1.791 185 E HA 0.459 4.824 4.350 0.025 0.000 0.263 185 E C 0.060 176.445 176.600 -0.359 0.000 1.213 185 E CA 0.280 56.269 56.400 -0.686 0.000 0.991 185 E CB -0.322 28.822 29.700 -0.926 0.000 1.068 185 E HN 0.477 nan 8.360 nan 0.000 0.417 186 G N 1.794 110.500 108.800 -0.157 0.000 2.495 186 G HA2 0.158 4.133 3.960 0.025 0.000 0.294 186 G HA3 0.158 4.133 3.960 0.025 0.000 0.294 186 G C -1.763 173.093 174.900 -0.074 0.000 1.397 186 G CA -0.806 44.320 45.100 0.044 0.000 0.790 186 G HN 0.243 nan 8.290 nan 0.000 0.486 187 D N -0.045 120.415 120.400 0.099 0.000 2.441 187 D HA 0.623 5.278 4.640 0.025 0.000 0.231 187 D C -1.129 175.277 176.300 0.178 0.000 1.073 187 D CA -0.201 53.812 54.000 0.022 0.000 0.850 187 D CB 0.528 41.389 40.800 0.101 0.000 1.062 187 D HN 0.518 nan 8.370 nan 0.000 0.524 188 Y N 0.142 120.462 120.300 0.034 0.000 2.573 188 Y HA 0.416 4.982 4.550 0.027 0.000 0.328 188 Y C -0.445 175.467 175.900 0.020 0.000 1.170 188 Y CA -1.415 56.724 58.100 0.064 0.000 1.078 188 Y CB 0.005 38.522 38.460 0.096 0.000 1.341 188 Y HN 0.131 nan 8.280 nan 0.000 0.459 189 S N 2.279 118.100 115.700 0.202 0.000 2.624 189 S HA 0.210 4.696 4.470 0.025 0.000 0.263 189 S C 0.913 175.612 174.600 0.165 0.000 1.287 189 S CA -0.196 58.079 58.200 0.124 0.000 0.990 189 S CB 1.239 64.523 63.200 0.140 0.000 0.950 189 S HN 1.061 nan 8.310 nan 0.000 0.561 190 M N 0.784 120.431 119.600 0.079 0.000 2.175 190 M HA -0.041 4.454 4.480 0.025 0.000 0.264 190 M C 2.191 178.645 176.300 0.257 0.000 1.063 190 M CA 1.602 56.937 55.300 0.057 0.000 1.119 190 M CB -0.322 32.174 32.600 -0.175 0.000 1.377 190 M HN 0.909 nan 8.290 nan 0.000 0.415 191 K N 0.024 120.596 120.400 0.287 0.000 2.026 191 K HA -0.258 4.077 4.320 0.025 0.000 0.208 191 K C 2.084 178.882 176.600 0.331 0.000 1.048 191 K CA 1.854 58.354 56.287 0.355 0.000 0.929 191 K CB -0.205 32.445 32.500 0.249 0.000 0.713 191 K HN 0.205 nan 8.250 nan 0.000 0.439 192 R N 0.677 121.344 120.500 0.278 0.000 2.096 192 R HA -0.065 4.290 4.340 0.025 0.000 0.235 192 R C 2.240 178.713 176.300 0.289 0.000 1.127 192 R CA 2.041 58.306 56.100 0.275 0.000 0.968 192 R CB -0.771 29.710 30.300 0.302 0.000 0.861 192 R HN 0.241 nan 8.270 nan 0.000 0.440 193 S N -0.880 114.983 115.700 0.271 0.000 2.371 193 S HA -0.169 4.317 4.470 0.025 0.000 0.224 193 S C 1.752 176.480 174.600 0.212 0.000 1.029 193 S CA 0.910 59.202 58.200 0.153 0.000 0.978 193 S CB -0.601 62.672 63.200 0.121 0.000 0.833 193 S HN 0.560 nan 8.310 nan 0.000 0.466 194 Y N 2.287 122.689 120.300 0.170 0.000 2.081 194 Y HA -0.190 4.376 4.550 0.027 0.000 0.280 194 Y C 2.107 178.051 175.900 0.074 0.000 1.163 194 Y CA 2.455 60.639 58.100 0.141 0.000 1.135 194 Y CB -0.706 37.843 38.460 0.148 0.000 0.970 194 Y HN 0.424 nan 8.280 nan 0.000 0.498 195 E N -0.949 119.276 120.200 0.043 0.000 2.072 195 E HA -0.162 4.203 4.350 0.025 0.000 0.191 195 E C 2.242 178.785 176.600 -0.095 0.000 0.985 195 E CA 1.610 57.955 56.400 -0.092 0.000 0.801 195 E CB -0.265 29.463 29.700 0.046 0.000 0.750 195 E HN 0.346 nan 8.360 nan 0.000 0.452 196 V N 1.059 120.976 119.914 0.006 0.000 2.453 196 V HA -0.191 3.945 4.120 0.025 0.000 0.247 196 V C 2.245 178.295 176.094 -0.073 0.000 1.048 196 V CA 1.842 64.126 62.300 -0.027 0.000 1.049 196 V CB -0.534 31.320 31.823 0.052 0.000 0.672 196 V HN 0.314 nan 8.190 nan 0.000 0.457 197 T N -0.179 114.355 114.554 -0.033 0.000 2.720 197 T HA -0.232 4.133 4.350 0.025 0.000 0.268 197 T C 2.088 176.713 174.700 -0.125 0.000 1.037 197 T CA 1.636 63.700 62.100 -0.061 0.000 1.144 197 T CB -0.236 68.631 68.868 -0.001 0.000 0.864 197 T HN 0.415 nan 8.240 nan 0.000 0.444 198 R N 0.621 121.004 120.500 -0.195 0.000 2.092 198 R HA -0.030 4.325 4.340 0.025 0.000 0.231 198 R C 2.773 178.984 176.300 -0.149 0.000 1.119 198 R CA 1.118 57.094 56.100 -0.206 0.000 0.970 198 R CB -0.174 29.929 30.300 -0.330 0.000 0.864 198 R HN 0.540 nan 8.270 nan 0.000 0.440 199 Q N 0.288 120.001 119.800 -0.145 0.000 2.050 199 Q HA -0.161 4.194 4.340 0.025 0.000 0.202 199 Q C 2.137 178.054 176.000 -0.139 0.000 0.980 199 Q CA 1.456 57.182 55.803 -0.128 0.000 0.840 199 Q CB -0.100 28.558 28.738 -0.134 0.000 0.898 199 Q HN 0.377 nan 8.270 nan 0.000 0.424 200 I N 0.351 120.806 120.570 -0.191 0.000 2.233 200 I HA -0.265 3.920 4.170 0.025 0.000 0.243 200 I C 2.195 178.247 176.117 -0.109 0.000 1.093 200 I CA 0.958 62.122 61.300 -0.226 0.000 1.380 200 I CB -0.196 37.575 38.000 -0.383 0.000 1.067 200 I HN 0.180 nan 8.210 nan 0.000 0.413 201 L N 0.394 121.560 121.223 -0.094 0.000 2.046 201 L HA -0.197 4.158 4.340 0.025 0.000 0.208 201 L C 2.863 179.702 176.870 -0.050 0.000 1.077 201 L CA 1.760 56.560 54.840 -0.067 0.000 0.747 201 L CB -0.701 41.308 42.059 -0.083 0.000 0.896 201 L HN 0.385 nan 8.230 nan 0.000 0.432 202 S N -1.423 114.244 115.700 -0.056 0.000 2.383 202 S HA -0.175 4.311 4.470 0.025 0.000 0.227 202 S C 1.919 176.506 174.600 -0.022 0.000 1.026 202 S CA 1.666 59.842 58.200 -0.039 0.000 0.981 202 S CB -0.681 62.491 63.200 -0.047 0.000 0.818 202 S HN 0.350 nan 8.310 nan 0.000 0.472 203 T N 2.731 117.277 114.554 -0.013 0.000 2.821 203 T HA 0.077 4.442 4.350 0.025 0.000 0.267 203 T C 1.659 176.437 174.700 0.130 0.000 1.046 203 T CA 1.169 63.294 62.100 0.041 0.000 1.139 203 T CB -0.560 68.348 68.868 0.067 0.000 0.871 203 T HN 0.313 nan 8.240 nan 0.000 0.454 204 L N 1.224 122.500 121.223 0.088 0.000 2.012 204 L HA -0.038 4.317 4.340 0.025 0.000 0.210 204 L C 2.094 179.019 176.870 0.091 0.000 1.073 204 L CA 1.852 56.757 54.840 0.107 0.000 0.748 204 L CB -0.757 41.334 42.059 0.053 0.000 0.891 204 L HN 0.134 nan 8.230 nan 0.000 0.431 205 M N -0.407 119.215 119.600 0.036 0.000 2.213 205 M HA -0.201 4.294 4.480 0.025 0.000 0.263 205 M C 2.200 178.521 176.300 0.034 0.000 1.062 205 M CA 1.462 56.777 55.300 0.024 0.000 1.105 205 M CB -1.286 31.315 32.600 0.001 0.000 1.385 205 M HN 0.392 nan 8.290 nan 0.000 0.417 206 K N -0.181 120.220 120.400 0.000 0.000 2.002 206 K HA -0.202 4.133 4.320 0.025 0.000 0.209 206 K C 1.969 178.516 176.600 -0.088 0.000 1.048 206 K CA 1.660 57.901 56.287 -0.077 0.000 0.930 206 K CB -0.183 32.148 32.500 -0.281 0.000 0.714 206 K HN 0.204 nan 8.250 nan 0.000 0.438 207 Y N 1.240 121.529 120.300 -0.018 0.000 2.242 207 Y HA -0.122 4.436 4.550 0.013 0.000 0.291 207 Y C 2.164 178.097 175.900 0.055 0.000 1.137 207 Y CA 1.067 59.159 58.100 -0.013 0.000 1.181 207 Y CB -0.186 38.240 38.460 -0.057 0.000 0.989 207 Y HN 0.009 nan 8.280 nan 0.000 0.527 208 L N -0.141 121.180 121.223 0.164 0.000 2.043 208 L HA -0.303 4.052 4.340 0.025 0.000 0.212 208 L C 2.114 179.041 176.870 0.095 0.000 1.075 208 L CA 1.387 56.287 54.840 0.100 0.000 0.752 208 L CB -0.520 41.572 42.059 0.055 0.000 0.891 208 L HN 0.346 nan 8.230 nan 0.000 0.432 209 N N -0.838 117.925 118.700 0.106 0.000 2.216 209 N HA -0.168 4.587 4.740 0.025 0.000 0.183 209 N C 1.894 177.458 175.510 0.090 0.000 1.017 209 N CA 1.267 54.367 53.050 0.084 0.000 0.861 209 N CB -0.165 38.364 38.487 0.071 0.000 0.986 209 N HN 0.379 nan 8.380 nan 0.000 0.428 210 Y N 1.487 121.761 120.300 -0.044 0.000 2.274 210 Y HA -0.062 4.496 4.550 0.014 0.000 0.290 210 Y C 1.921 177.821 175.900 0.001 0.000 1.145 210 Y CA 0.685 58.762 58.100 -0.038 0.000 1.203 210 Y CB 0.262 38.676 38.460 -0.076 0.000 0.984 210 Y HN -0.012 nan 8.280 nan 0.000 0.533 211 E N -0.031 120.268 120.200 0.164 0.000 2.489 211 E HA 0.031 4.396 4.350 0.025 0.000 0.193 211 E C 0.650 177.278 176.600 0.047 0.000 1.057 211 E CA 0.258 56.714 56.400 0.093 0.000 0.866 211 E CB 0.044 29.792 29.700 0.081 0.000 0.916 211 E HN 0.508 nan 8.360 nan 0.000 0.500 212 L N 0.243 121.489 121.223 0.038 0.000 3.717 212 L HA -0.209 4.146 4.340 0.025 0.000 0.414 212 L C -0.054 176.844 176.870 0.045 0.000 1.228 212 L CA -0.193 54.661 54.840 0.024 0.000 0.918 212 L CB -1.840 40.222 42.059 0.005 0.000 1.865 212 L HN -0.093 nan 8.230 nan 0.000 0.922 213 V N -0.238 119.705 119.914 0.049 0.000 2.740 213 V HA -0.078 4.057 4.120 0.025 0.000 0.303 213 V C 0.446 176.600 176.094 0.100 0.000 1.054 213 V CA 0.071 62.407 62.300 0.060 0.000 1.106 213 V CB 0.848 32.690 31.823 0.032 0.000 0.957 213 V HN 0.199 nan 8.190 nan 0.000 0.486 214 Y N 5.256 125.554 120.300 -0.004 0.000 2.624 214 Y HA 0.204 4.768 4.550 0.023 0.000 0.354 214 Y C 1.066 176.966 175.900 0.000 0.000 1.051 214 Y CA -0.767 57.334 58.100 0.002 0.000 1.377 214 Y CB 0.195 38.662 38.460 0.012 0.000 1.168 214 Y HN 0.500 nan 8.280 nan 0.000 0.525 215 I N 7.956 128.358 120.570 -0.279 0.000 2.286 215 I HA -0.128 4.058 4.170 0.025 0.000 0.248 215 I C -0.664 175.247 176.117 -0.343 0.000 1.115 215 I CA 0.595 61.754 61.300 -0.236 0.000 1.392 215 I CB -2.055 35.857 38.000 -0.146 0.000 1.065 215 I HN 0.499 nan 8.210 nan 0.000 0.418 216 P HA -0.036 nan 4.420 nan 0.000 0.234 216 P C 1.079 178.221 177.300 -0.263 0.000 1.167 216 P CA 0.957 63.774 63.100 -0.472 0.000 0.763 216 P CB -0.159 31.208 31.700 -0.555 0.000 0.835 217 G N -0.948 107.730 108.800 -0.204 0.000 3.805 217 G HA2 0.332 4.308 3.960 0.025 0.000 0.290 217 G HA3 0.332 4.308 3.960 0.025 0.000 0.290 217 G C -0.398 174.506 174.900 0.006 0.000 1.077 217 G CA 0.020 45.149 45.100 0.048 0.000 0.852 217 G HN 0.061 nan 8.290 nan 0.000 0.531 218 V N 0.811 120.696 119.914 -0.048 0.000 2.656 218 V HA 0.536 4.672 4.120 0.025 0.000 0.307 218 V C -0.356 175.701 176.094 -0.061 0.000 1.051 218 V CA -0.844 61.432 62.300 -0.040 0.000 0.893 218 V CB 2.151 33.949 31.823 -0.042 0.000 0.999 218 V HN 0.117 nan 8.190 nan 0.000 0.426 219 L N 4.753 125.946 121.223 -0.050 0.000 2.334 219 L HA 0.633 4.988 4.340 0.025 0.000 0.276 219 L C -0.771 176.050 176.870 -0.081 0.000 1.014 219 L CA -0.527 54.259 54.840 -0.091 0.000 0.815 219 L CB 2.086 44.080 42.059 -0.107 0.000 1.268 219 L HN 0.495 nan 8.230 nan 0.000 0.428 220 I N 3.266 123.745 120.570 -0.151 0.000 2.339 220 I HA 0.287 4.473 4.170 0.025 0.000 0.290 220 I C -0.134 175.869 176.117 -0.189 0.000 0.994 220 I CA -0.500 60.710 61.300 -0.151 0.000 1.191 220 I CB 1.625 39.502 38.000 -0.205 0.000 1.343 220 I HN 0.485 nan 8.210 nan 0.000 0.458 221 K N 6.499 126.836 120.400 -0.104 0.000 2.334 221 K HA 0.737 5.072 4.320 0.025 0.000 0.265 221 K C -1.037 175.527 176.600 -0.060 0.000 1.039 221 K CA -0.287 55.942 56.287 -0.097 0.000 0.920 221 K CB 1.102 33.594 32.500 -0.013 0.000 1.160 221 K HN 0.758 nan 8.250 nan 0.000 0.451 222 A N 2.762 125.511 122.820 -0.118 0.000 2.380 222 A HA 0.556 4.892 4.320 0.025 0.000 0.315 222 A C -0.766 176.878 177.584 0.100 0.000 1.101 222 A CA -0.762 51.257 52.037 -0.029 0.000 0.771 222 A CB 1.638 20.569 19.000 -0.114 0.000 1.287 222 A HN 0.636 nan 8.150 nan 0.000 0.436 223 S N 0.404 116.192 115.700 0.147 0.000 2.565 223 S HA 0.445 4.930 4.470 0.025 0.000 0.274 223 S C -0.604 174.117 174.600 0.202 0.000 1.309 223 S CA -0.027 58.289 58.200 0.193 0.000 1.043 223 S CB -0.001 63.322 63.200 0.204 0.000 0.939 223 S HN 0.408 nan 8.310 nan 0.000 0.504 224 Y N 1.037 121.487 120.300 0.249 0.000 2.578 224 Y HA 0.078 4.644 4.550 0.027 0.000 0.339 224 Y C 0.649 176.549 175.900 -0.000 0.000 1.231 224 Y CA -0.242 57.870 58.100 0.019 0.000 1.461 224 Y CB 0.112 38.472 38.460 -0.166 0.000 1.323 224 Y HN 0.251 nan 8.280 nan 0.000 0.590 225 V N 3.816 123.801 119.914 0.119 0.000 2.405 225 V HA 0.328 4.463 4.120 0.025 0.000 0.264 225 V C 0.238 176.236 176.094 -0.160 0.000 1.048 225 V CA 0.065 62.409 62.300 0.073 0.000 0.966 225 V CB -0.080 31.878 31.823 0.225 0.000 1.015 225 V HN 0.951 nan 8.190 nan 0.000 0.477 226 T N 1.264 115.698 114.554 -0.199 0.000 2.787 226 T HA 0.583 4.948 4.350 0.025 0.000 0.297 226 T C -0.083 174.437 174.700 -0.300 0.000 1.221 226 T CA -0.232 61.526 62.100 -0.569 0.000 1.006 226 T CB 1.844 70.210 68.868 -0.837 0.000 1.328 226 T HN 0.664 nan 8.240 nan 0.000 0.509 227 S N 0.147 115.611 115.700 -0.393 0.000 2.614 227 S HA 0.614 5.099 4.470 0.025 0.000 0.265 227 S C 0.880 175.205 174.600 -0.459 0.000 1.303 227 S CA -0.339 57.711 58.200 -0.250 0.000 1.000 227 S CB -0.011 63.137 63.200 -0.086 0.000 0.935 227 S HN 1.335 nan 8.310 nan 0.000 0.551 228 G N -0.359 107.789 108.800 -1.087 0.000 2.503 228 G HA2 0.261 4.236 3.960 0.025 0.000 0.257 228 G HA3 0.261 4.236 3.960 0.025 0.000 0.257 228 G C 0.366 174.990 174.900 -0.460 0.000 1.214 228 G CA -0.549 43.847 45.100 -1.174 0.000 0.839 228 G HN 0.868 nan 8.290 nan 0.000 0.559 229 Q N 0.199 119.806 119.800 -0.322 0.000 2.197 229 Q HA -0.055 4.301 4.340 0.025 0.000 0.207 229 Q C 2.233 178.145 176.000 -0.147 0.000 0.984 229 Q CA 1.191 56.885 55.803 -0.182 0.000 0.869 229 Q CB -0.143 28.483 28.738 -0.186 0.000 0.906 229 Q HN 0.596 nan 8.270 nan 0.000 0.426 230 L N -0.110 121.015 121.223 -0.164 0.000 2.591 230 L HA 0.121 4.477 4.340 0.025 0.000 0.228 230 L C 0.857 177.677 176.870 -0.084 0.000 1.133 230 L CA -0.457 54.328 54.840 -0.093 0.000 0.880 230 L CB 0.232 42.262 42.059 -0.048 0.000 1.033 230 L HN -0.013 nan 8.230 nan 0.000 0.450 231 S N 0.056 115.678 115.700 -0.130 0.000 2.601 231 S HA 0.148 4.634 4.470 0.025 0.000 0.271 231 S C 0.925 175.489 174.600 -0.059 0.000 1.305 231 S CA -0.520 57.624 58.200 -0.093 0.000 1.022 231 S CB 0.682 63.797 63.200 -0.140 0.000 0.940 231 S HN 0.206 nan 8.310 nan 0.000 0.525 232 N N 2.329 121.007 118.700 -0.036 0.000 2.322 232 N HA 0.125 4.880 4.740 0.025 0.000 0.216 232 N C -0.334 175.158 175.510 -0.031 0.000 1.144 232 N CA 0.049 53.079 53.050 -0.034 0.000 0.830 232 N CB 0.184 38.657 38.487 -0.024 0.000 1.034 232 N HN 0.685 nan 8.380 nan 0.000 0.484 233 E N 1.042 121.229 120.200 -0.021 0.000 2.259 233 E HA 0.367 4.732 4.350 0.025 0.000 0.281 233 E C -0.130 176.468 176.600 -0.004 0.000 1.027 233 E CA -0.315 56.084 56.400 -0.002 0.000 0.838 233 E CB 0.607 30.316 29.700 0.016 0.000 1.066 233 E HN 0.137 nan 8.360 nan 0.000 0.401 234 K N 3.042 123.415 120.400 -0.044 0.000 2.098 234 K HA 0.440 4.775 4.320 0.025 0.000 0.258 234 K C -1.104 175.451 176.600 -0.075 0.000 0.973 234 K CA -0.245 55.952 56.287 -0.150 0.000 0.898 234 K CB 0.667 33.078 32.500 -0.147 0.000 1.057 234 K HN 0.532 nan 8.250 nan 0.000 0.447 235 Y N -2.136 118.093 120.300 -0.117 0.000 2.644 235 Y HA 0.780 5.346 4.550 0.026 0.000 0.338 235 Y C 0.201 176.028 175.900 -0.121 0.000 1.119 235 Y CA -0.829 57.167 58.100 -0.173 0.000 1.060 235 Y CB 1.254 39.552 38.460 -0.270 0.000 1.294 235 Y HN 0.731 nan 8.280 nan 0.000 0.472 236 T N -3.246 111.329 114.554 0.034 0.000 2.930 236 T HA 0.459 4.824 4.350 0.025 0.000 0.290 236 T C -2.528 172.194 174.700 0.037 0.000 1.052 236 T CA -2.505 59.615 62.100 0.034 0.000 1.017 236 T CB 2.045 70.916 68.868 0.004 0.000 1.137 236 T HN 0.369 nan 8.240 nan 0.000 0.511 237 P HA -0.098 nan 4.420 nan 0.000 0.216 237 P C 1.431 178.726 177.300 -0.009 0.000 1.150 237 P CA 1.081 64.264 63.100 0.139 0.000 0.843 237 P CB 0.104 31.951 31.700 0.244 0.000 0.787 238 K N 0.514 120.924 120.400 0.017 0.000 2.057 238 K HA -0.141 4.194 4.320 0.025 0.000 0.206 238 K C 2.080 178.666 176.600 -0.023 0.000 1.050 238 K CA 1.610 57.905 56.287 0.013 0.000 0.935 238 K CB -0.581 31.936 32.500 0.028 0.000 0.715 238 K HN -0.127 nan 8.250 nan 0.000 0.439 239 K N -0.100 120.256 120.400 -0.075 0.000 2.057 239 K HA -0.085 4.250 4.320 0.025 0.000 0.207 239 K C 1.829 178.282 176.600 -0.244 0.000 1.049 239 K CA 1.387 57.584 56.287 -0.150 0.000 0.931 239 K CB -0.033 32.317 32.500 -0.251 0.000 0.714 239 K HN 0.027 nan 8.250 nan 0.000 0.440 240 V N 1.364 121.067 119.914 -0.351 0.000 2.295 240 V HA -0.272 3.863 4.120 0.025 0.000 0.246 240 V C 2.434 178.403 176.094 -0.209 0.000 1.049 240 V CA 2.022 64.041 62.300 -0.468 0.000 1.024 240 V CB -0.719 30.477 31.823 -1.044 0.000 0.648 240 V HN 0.475 nan 8.190 nan 0.000 0.447 241 A N -0.385 122.352 122.820 -0.138 0.000 1.883 241 A HA -0.255 4.080 4.320 0.025 0.000 0.217 241 A C 2.409 180.046 177.584 0.089 0.000 1.186 241 A CA 2.694 54.731 52.037 -0.001 0.000 0.624 241 A CB -1.071 17.949 19.000 0.033 0.000 0.822 241 A HN 0.502 nan 8.150 nan 0.000 0.444 242 T N -0.667 113.954 114.554 0.112 0.000 2.674 242 T HA -0.099 4.266 4.350 0.025 0.000 0.265 242 T C 1.574 176.404 174.700 0.216 0.000 1.039 242 T CA 1.667 63.866 62.100 0.164 0.000 1.150 242 T CB -0.407 68.571 68.868 0.184 0.000 0.864 242 T HN 0.360 nan 8.240 nan 0.000 0.427 243 F N 1.626 121.545 119.950 -0.052 0.000 2.146 243 F HA -0.051 4.491 4.527 0.025 0.000 0.298 243 F C 2.828 178.708 175.800 0.133 0.000 1.096 243 F CA 0.856 58.835 58.000 -0.036 0.000 1.275 243 F CB -1.275 37.672 39.000 -0.089 0.000 1.008 243 F HN 0.115 nan 8.300 nan 0.000 0.480 244 T N 0.380 115.103 114.554 0.282 0.000 2.770 244 T HA -0.146 4.219 4.350 0.025 0.000 0.263 244 T C 2.028 176.883 174.700 0.259 0.000 1.039 244 T CA 1.089 63.338 62.100 0.247 0.000 1.142 244 T CB -0.655 68.315 68.868 0.169 0.000 0.868 244 T HN 0.066 nan 8.240 nan 0.000 0.435 245 L N 1.390 122.758 121.223 0.241 0.000 2.042 245 L HA -0.050 4.305 4.340 0.025 0.000 0.210 245 L C 2.453 179.472 176.870 0.248 0.000 1.076 245 L CA 1.739 56.739 54.840 0.266 0.000 0.749 245 L CB -0.492 41.707 42.059 0.233 0.000 0.893 245 L HN 0.090 nan 8.230 nan 0.000 0.432 246 R N -0.925 119.703 120.500 0.212 0.000 2.096 246 R HA -0.122 4.233 4.340 0.025 0.000 0.235 246 R C 2.252 178.695 176.300 0.237 0.000 1.127 246 R CA 1.252 57.475 56.100 0.204 0.000 0.968 246 R CB -0.594 29.794 30.300 0.147 0.000 0.861 246 R HN 0.534 nan 8.270 nan 0.000 0.440 247 A N 1.009 123.992 122.820 0.272 0.000 1.902 247 A HA -0.142 4.194 4.320 0.025 0.000 0.217 247 A C 2.121 179.743 177.584 0.063 0.000 1.181 247 A CA 1.223 53.320 52.037 0.101 0.000 0.623 247 A CB -0.453 18.601 19.000 0.090 0.000 0.818 247 A HN 0.181 nan 8.150 nan 0.000 0.443 248 L N -0.889 120.399 121.223 0.109 0.000 2.044 248 L HA -0.095 4.260 4.340 0.025 0.000 0.205 248 L C 2.494 179.487 176.870 0.205 0.000 1.075 248 L CA 0.849 55.701 54.840 0.020 0.000 0.747 248 L CB -0.567 41.449 42.059 -0.071 0.000 0.903 248 L HN 0.333 nan 8.230 nan 0.000 0.435 249 L N -0.662 120.789 121.223 0.380 0.000 2.127 249 L HA -0.205 4.150 4.340 0.025 0.000 0.211 249 L C 2.512 179.512 176.870 0.217 0.000 1.089 249 L CA 0.986 56.051 54.840 0.374 0.000 0.757 249 L CB -0.478 41.730 42.059 0.248 0.000 0.899 249 L HN 0.207 nan 8.230 nan 0.000 0.434 250 S N -1.478 114.307 115.700 0.141 0.000 2.489 250 S HA -0.078 4.408 4.470 0.025 0.000 0.228 250 S C 1.767 176.397 174.600 0.049 0.000 0.995 250 S CA 1.408 59.653 58.200 0.075 0.000 0.934 250 S CB -0.060 63.159 63.200 0.032 0.000 0.771 250 S HN 0.689 nan 8.310 nan 0.000 0.522 251 T N -2.087 112.497 114.554 0.050 0.000 3.010 251 T HA 0.361 4.727 4.350 0.025 0.000 0.253 251 T C 0.231 174.936 174.700 0.009 0.000 0.939 251 T CA -0.286 61.817 62.100 0.006 0.000 0.910 251 T CB 0.088 68.930 68.868 -0.044 0.000 1.226 251 T HN 0.051 nan 8.240 nan 0.000 0.508 252 I N 3.986 124.572 120.570 0.026 0.000 2.297 252 I HA 0.486 4.672 4.170 0.025 0.000 0.291 252 I C -2.613 173.660 176.117 0.260 0.000 1.033 252 I CA -3.404 57.882 61.300 -0.023 0.000 1.253 252 I CB 0.528 38.233 38.000 -0.492 0.000 1.396 252 I HN -0.006 nan 8.210 nan 0.000 0.476 253 P HA 0.091 nan 4.420 nan 0.000 0.269 253 P C 0.896 178.384 177.300 0.313 0.000 1.217 253 P CA -0.163 63.052 63.100 0.191 0.000 0.783 253 P CB 0.714 32.464 31.700 0.082 0.000 0.898 254 C N 1.321 120.722 119.300 0.168 0.000 2.410 254 C HA -0.087 4.388 4.460 0.025 0.000 0.281 254 C C 2.713 177.760 174.990 0.096 0.000 1.318 254 C CA 1.775 60.837 59.018 0.075 0.000 1.776 254 C CB -1.886 25.844 27.740 -0.017 0.000 1.942 254 C HN 0.788 nan 8.230 nan 0.000 0.508 255 G N -0.185 108.656 108.800 0.069 0.000 2.534 255 G HA2 0.052 4.027 3.960 0.025 0.000 0.217 255 G HA3 0.052 4.027 3.960 0.025 0.000 0.217 255 G C 0.661 175.569 174.900 0.012 0.000 1.128 255 G CA 0.149 45.249 45.100 0.001 0.000 0.784 255 G HN 0.426 nan 8.290 nan 0.000 0.542 256 I N 2.117 122.750 120.570 0.105 0.000 2.618 256 I HA 0.058 4.243 4.170 0.025 0.000 0.284 256 I C -0.962 175.231 176.117 0.127 0.000 1.146 256 I CA -1.542 59.789 61.300 0.051 0.000 1.425 256 I CB 1.477 39.453 38.000 -0.041 0.000 1.383 256 I HN 0.035 nan 8.210 nan 0.000 0.562 257 P HA 0.079 nan 4.420 nan 0.000 0.226 257 P C 0.446 177.789 177.300 0.072 0.000 1.161 257 P CA 0.643 63.770 63.100 0.045 0.000 0.804 257 P CB 0.843 32.530 31.700 -0.022 0.000 0.829 258 G N -0.490 108.308 108.800 -0.003 0.000 2.667 258 G HA2 0.539 4.515 3.960 0.025 0.000 0.294 258 G HA3 0.539 4.515 3.960 0.025 0.000 0.294 258 G C -1.906 172.871 174.900 -0.205 0.000 1.467 258 G CA -0.481 44.593 45.100 -0.044 0.000 0.852 258 G HN -0.086 nan 8.290 nan 0.000 0.521 259 I N 0.572 120.968 120.570 -0.289 0.000 2.377 259 I HA 0.511 4.696 4.170 0.025 0.000 0.293 259 I C 0.104 175.897 176.117 -0.540 0.000 0.987 259 I CA -1.069 59.933 61.300 -0.496 0.000 1.185 259 I CB 2.176 39.757 38.000 -0.698 0.000 1.341 259 I HN 0.407 nan 8.210 nan 0.000 0.455 260 V N 3.028 122.627 119.914 -0.525 0.000 2.376 260 V HA 0.530 4.665 4.120 0.025 0.000 0.287 260 V C -0.493 175.356 176.094 -0.408 0.000 1.015 260 V CA -0.726 61.327 62.300 -0.411 0.000 0.834 260 V CB 0.473 32.123 31.823 -0.288 0.000 1.001 260 V HN 0.380 nan 8.190 nan 0.000 0.428 261 F N 5.346 125.236 119.950 -0.100 0.000 2.484 261 F HA 0.564 5.107 4.527 0.026 0.000 0.360 261 F C 0.508 176.384 175.800 0.126 0.000 1.101 261 F CA -0.544 57.386 58.000 -0.116 0.000 1.251 261 F CB 0.980 39.776 39.000 -0.340 0.000 1.132 261 F HN 0.656 nan 8.300 nan 0.000 0.570 262 L N 0.591 122.002 121.223 0.313 0.000 2.375 262 L HA 0.483 4.838 4.340 0.025 0.000 0.271 262 L C 0.945 178.116 176.870 0.501 0.000 1.107 262 L CA -0.161 54.928 54.840 0.414 0.000 0.806 262 L CB 0.978 43.190 42.059 0.254 0.000 1.146 262 L HN 0.631 nan 8.230 nan 0.000 0.447 263 S N 0.568 116.528 115.700 0.433 0.000 2.414 263 S HA 0.163 4.648 4.470 0.025 0.000 0.227 263 S C 1.559 176.340 174.600 0.301 0.000 1.022 263 S CA 0.268 58.597 58.200 0.215 0.000 0.958 263 S CB -0.818 62.271 63.200 -0.185 0.000 0.797 263 S HN 1.765 nan 8.310 nan 0.000 0.493 264 G N 0.992 109.933 108.800 0.235 0.000 2.166 264 G HA2 0.031 4.006 3.960 0.025 0.000 0.260 264 G HA3 0.031 4.006 3.960 0.025 0.000 0.260 264 G C 1.120 176.044 174.900 0.041 0.000 0.986 264 G CA 0.605 45.815 45.100 0.183 0.000 0.683 264 G HN 1.884 nan 8.290 nan 0.000 0.527 265 G N -1.979 106.832 108.800 0.019 0.000 2.179 265 G HA2 -0.222 3.754 3.960 0.025 0.000 0.220 265 G HA3 -0.222 3.754 3.960 0.025 0.000 0.220 265 G C 0.258 175.089 174.900 -0.114 0.000 0.990 265 G CA 0.660 45.724 45.100 -0.061 0.000 0.646 265 G HN 1.119 nan 8.290 nan 0.000 0.517 266 H N 0.771 119.865 119.070 0.039 0.000 2.603 266 H HA 0.454 5.025 4.556 0.025 0.000 0.370 266 H C 1.490 176.761 175.328 -0.095 0.000 1.225 266 H CA 0.550 56.603 56.048 0.008 0.000 1.410 266 H CB 0.510 30.307 29.762 0.058 0.000 1.495 266 H HN 0.413 nan 8.280 nan 0.000 0.602 267 G N 0.315 109.116 108.800 0.002 0.000 2.464 267 G HA2 -0.094 3.882 3.960 0.025 0.000 0.231 267 G HA3 -0.094 3.882 3.960 0.025 0.000 0.231 267 G C 1.214 175.997 174.900 -0.194 0.000 1.267 267 G CA 0.410 45.442 45.100 -0.113 0.000 0.863 267 G HN 0.621 nan 8.290 nan 0.000 0.559 268 S N 0.696 116.289 115.700 -0.178 0.000 2.368 268 S HA -0.235 4.250 4.470 0.025 0.000 0.226 268 S C 2.050 176.487 174.600 -0.273 0.000 1.044 268 S CA 2.304 60.364 58.200 -0.234 0.000 1.062 268 S CB -0.397 62.717 63.200 -0.143 0.000 0.931 268 S HN 0.795 nan 8.310 nan 0.000 0.440 269 E N -0.034 120.028 120.200 -0.230 0.000 2.049 269 E HA -0.203 4.162 4.350 0.025 0.000 0.198 269 E C 1.630 177.999 176.600 -0.385 0.000 1.007 269 E CA 1.779 58.028 56.400 -0.252 0.000 0.809 269 E CB -0.192 29.392 29.700 -0.192 0.000 0.749 269 E HN 0.555 nan 8.360 nan 0.000 0.450 270 D N -0.301 119.805 120.400 -0.491 0.000 2.144 270 D HA -0.094 4.561 4.640 0.025 0.000 0.200 270 D C 1.752 177.256 176.300 -1.327 0.000 0.978 270 D CA 1.167 54.578 54.000 -0.981 0.000 0.833 270 D CB -0.294 39.953 40.800 -0.923 0.000 0.961 270 D HN 0.272 nan 8.370 nan 0.000 0.470 271 A N 0.639 123.009 122.820 -0.749 0.000 1.902 271 A HA -0.118 4.218 4.320 0.025 0.000 0.217 271 A C 2.334 179.765 177.584 -0.256 0.000 1.181 271 A CA 0.879 52.614 52.037 -0.503 0.000 0.623 271 A CB -0.637 18.033 19.000 -0.550 0.000 0.818 271 A HN 0.181 nan 8.150 nan 0.000 0.443 272 I N -0.534 119.873 120.570 -0.271 0.000 2.286 272 I HA -0.127 4.058 4.170 0.025 0.000 0.245 272 I C 2.660 178.693 176.117 -0.139 0.000 1.104 272 I CA 1.020 62.269 61.300 -0.086 0.000 1.397 272 I CB -0.472 37.444 38.000 -0.139 0.000 1.072 272 I HN 0.384 nan 8.210 nan 0.000 0.417 273 G N 0.732 109.368 108.800 -0.273 0.000 2.408 273 G HA2 -0.206 3.769 3.960 0.025 0.000 0.217 273 G HA3 -0.206 3.769 3.960 0.025 0.000 0.217 273 G C 1.422 176.301 174.900 -0.035 0.000 1.150 273 G CA 0.347 45.333 45.100 -0.189 0.000 0.776 273 G HN 0.176 nan 8.290 nan 0.000 0.542 274 F N 0.447 120.224 119.950 -0.288 0.000 2.171 274 F HA 0.030 4.572 4.527 0.025 0.000 0.300 274 F C 2.398 178.066 175.800 -0.220 0.000 1.090 274 F CA 0.087 57.828 58.000 -0.432 0.000 1.293 274 F CB -1.224 37.105 39.000 -1.118 0.000 1.013 274 F HN 0.116 nan 8.300 nan 0.000 0.486 275 L N 0.712 122.010 121.223 0.127 0.000 2.046 275 L HA -0.200 4.156 4.340 0.025 0.000 0.208 275 L C 2.119 179.092 176.870 0.171 0.000 1.077 275 L CA 1.830 56.823 54.840 0.255 0.000 0.747 275 L CB -1.215 41.067 42.059 0.371 0.000 0.896 275 L HN 0.105 nan 8.230 nan 0.000 0.432 276 N N -0.373 118.383 118.700 0.094 0.000 2.106 276 N HA -0.149 4.606 4.740 0.025 0.000 0.188 276 N C 1.832 177.412 175.510 0.118 0.000 1.029 276 N CA 1.622 54.715 53.050 0.072 0.000 0.848 276 N CB -0.260 38.213 38.487 -0.023 0.000 1.007 276 N HN 0.453 nan 8.380 nan 0.000 0.423 277 A N 0.834 123.727 122.820 0.121 0.000 1.883 277 A HA -0.147 4.188 4.320 0.025 0.000 0.217 277 A C 2.397 180.052 177.584 0.119 0.000 1.186 277 A CA 1.457 53.573 52.037 0.132 0.000 0.624 277 A CB -1.026 18.045 19.000 0.119 0.000 0.822 277 A HN 0.498 nan 8.150 nan 0.000 0.444 278 I N -0.264 120.376 120.570 0.116 0.000 2.286 278 I HA -0.241 3.944 4.170 0.025 0.000 0.248 278 I C 1.686 177.910 176.117 0.179 0.000 1.115 278 I CA 1.392 62.779 61.300 0.145 0.000 1.392 278 I CB -0.192 37.899 38.000 0.152 0.000 1.065 278 I HN 0.316 nan 8.210 nan 0.000 0.418 279 N N 0.233 119.041 118.700 0.179 0.000 2.512 279 N HA -0.057 4.699 4.740 0.025 0.000 0.183 279 N C 1.594 177.181 175.510 0.128 0.000 1.073 279 N CA 0.920 54.067 53.050 0.163 0.000 0.911 279 N CB 0.091 38.674 38.487 0.160 0.000 0.964 279 N HN 0.474 nan 8.380 nan 0.000 0.447 280 M N 0.182 119.858 119.600 0.126 0.000 2.476 280 M HA 0.043 4.539 4.480 0.025 0.000 0.262 280 M C 0.090 176.445 176.300 0.091 0.000 1.111 280 M CA 0.510 55.876 55.300 0.110 0.000 1.127 280 M CB 0.257 32.933 32.600 0.128 0.000 1.376 280 M HN -0.127 nan 8.290 nan 0.000 0.465 281 E N 1.908 122.168 120.200 0.099 0.000 2.413 281 E HA 0.121 4.487 4.350 0.025 0.000 0.263 281 E C 0.374 177.018 176.600 0.072 0.000 1.015 281 E CA 0.201 56.653 56.400 0.086 0.000 0.916 281 E CB 0.368 30.131 29.700 0.104 0.000 0.947 281 E HN 0.292 nan 8.360 nan 0.000 0.440 282 R N 0.266 120.798 120.500 0.054 0.000 2.543 282 R HA 0.633 4.988 4.340 0.025 0.000 0.268 282 R C 0.642 176.964 176.300 0.036 0.000 1.067 282 R CA -0.032 56.090 56.100 0.037 0.000 1.142 282 R CB 0.557 30.872 30.300 0.025 0.000 1.110 282 R HN 0.763 nan 8.270 nan 0.000 0.549 283 G N -0.151 108.658 108.800 0.014 0.000 2.897 283 G HA2 0.218 4.193 3.960 0.025 0.000 0.392 283 G HA3 0.218 4.193 3.960 0.025 0.000 0.392 283 G C -0.452 174.422 174.900 -0.044 0.000 1.263 283 G CA -0.523 44.579 45.100 0.004 0.000 1.185 283 G HN 1.011 nan 8.290 nan 0.000 0.573 284 C N 2.499 121.758 119.300 -0.069 0.000 2.634 284 C HA 0.645 5.120 4.460 0.025 0.000 0.418 284 C C 1.016 175.865 174.990 -0.235 0.000 1.373 284 C CA -0.128 58.817 59.018 -0.122 0.000 1.756 284 C CB -0.975 26.706 27.740 -0.099 0.000 2.589 284 C HN 0.907 nan 8.230 nan 0.000 0.602 285 R N 1.289 121.585 120.500 -0.340 0.000 2.707 285 R HA 0.568 4.923 4.340 0.025 0.000 0.272 285 R C 0.101 176.048 176.300 -0.589 0.000 1.011 285 R CA -0.286 55.392 56.100 -0.704 0.000 0.893 285 R CB 0.843 30.592 30.300 -0.920 0.000 1.233 285 R HN 0.607 nan 8.270 nan 0.000 0.464 286 T N -3.191 110.900 114.554 -0.771 0.000 3.040 286 T HA 0.165 4.531 4.350 0.025 0.000 0.252 286 T C 0.488 175.029 174.700 -0.265 0.000 1.064 286 T CA -0.426 61.425 62.100 -0.415 0.000 1.110 286 T CB 0.027 68.719 68.868 -0.293 0.000 0.921 286 T HN 0.570 nan 8.240 nan 0.000 0.480 287 W N 2.498 123.786 121.300 -0.021 0.000 2.251 287 W HA 0.679 5.355 4.660 0.027 0.000 0.329 287 W C -0.406 176.099 176.519 -0.024 0.000 1.234 287 W CA -1.459 55.864 57.345 -0.036 0.000 1.228 287 W CB 0.023 29.453 29.460 -0.050 0.000 1.135 287 W HN -0.040 nan 8.180 nan 0.000 0.576 288 S N 1.963 117.802 115.700 0.231 0.000 2.579 288 S HA 0.379 4.864 4.470 0.025 0.000 0.275 288 S C -0.087 174.625 174.600 0.187 0.000 1.345 288 S CA -0.494 57.800 58.200 0.156 0.000 1.031 288 S CB 0.709 63.940 63.200 0.052 0.000 0.892 288 S HN 0.336 nan 8.310 nan 0.000 0.529 289 L N 2.242 123.580 121.223 0.192 0.000 2.353 289 L HA 0.495 4.850 4.340 0.025 0.000 0.270 289 L C 0.190 177.190 176.870 0.217 0.000 1.003 289 L CA -0.164 54.812 54.840 0.226 0.000 0.862 289 L CB 1.322 43.625 42.059 0.407 0.000 1.221 289 L HN 0.628 nan 8.230 nan 0.000 0.430 290 S N 2.282 118.033 115.700 0.085 0.000 3.255 290 S HA 0.787 5.272 4.470 0.025 0.000 0.305 290 S C -1.276 173.363 174.600 0.065 0.000 1.067 290 S CA -0.414 57.825 58.200 0.065 0.000 0.966 290 S CB 1.318 64.406 63.200 -0.187 0.000 1.366 290 S HN 0.324 nan 8.310 nan 0.000 0.717 291 F N 0.245 120.042 119.950 -0.255 0.000 2.599 291 F HA 0.822 5.365 4.527 0.026 0.000 0.311 291 F C -0.438 175.095 175.800 -0.445 0.000 1.076 291 F CA -0.792 56.866 58.000 -0.570 0.000 0.937 291 F CB 1.812 40.041 39.000 -1.286 0.000 1.282 291 F HN 0.346 nan 8.300 nan 0.000 0.460 292 S N 2.951 118.532 115.700 -0.198 0.000 2.279 292 S HA 0.578 5.063 4.470 0.025 0.000 0.176 292 S C -1.800 172.959 174.600 0.265 0.000 1.554 292 S CA -0.383 57.813 58.200 -0.006 0.000 1.242 292 S CB -0.399 62.798 63.200 -0.006 0.000 1.163 292 S HN 0.473 nan 8.310 nan 0.000 0.449 293 F N 2.178 122.333 119.950 0.341 0.000 2.421 293 F HA 0.757 5.299 4.527 0.025 0.000 0.337 293 F C 0.964 176.892 175.800 0.213 0.000 1.105 293 F CA -1.071 57.087 58.000 0.264 0.000 1.049 293 F CB 1.500 40.643 39.000 0.239 0.000 1.139 293 F HN 0.561 nan 8.300 nan 0.000 0.479 294 A N 3.897 126.938 122.820 0.368 0.000 2.051 294 A HA 0.160 4.495 4.320 0.025 0.000 0.218 294 A C 2.203 179.925 177.584 0.230 0.000 1.575 294 A CA 0.165 52.364 52.037 0.270 0.000 0.700 294 A CB -0.236 18.893 19.000 0.215 0.000 1.245 294 A HN 0.693 nan 8.150 nan 0.000 0.536 295 R N 0.022 120.625 120.500 0.173 0.000 2.096 295 R HA -0.140 4.215 4.340 0.025 0.000 0.240 295 R C 2.330 178.664 176.300 0.056 0.000 1.139 295 R CA 1.463 57.631 56.100 0.114 0.000 0.952 295 R CB -0.490 29.857 30.300 0.078 0.000 0.854 295 R HN 0.514 nan 8.270 nan 0.000 0.436 296 A N 0.590 123.385 122.820 -0.041 0.000 2.024 296 A HA -0.120 4.215 4.320 0.025 0.000 0.220 296 A C 2.037 179.604 177.584 -0.028 0.000 1.164 296 A CA 1.227 53.144 52.037 -0.200 0.000 0.643 296 A CB -0.289 18.250 19.000 -0.768 0.000 0.806 296 A HN 0.220 nan 8.150 nan 0.000 0.451 297 L N -1.373 119.927 121.223 0.128 0.000 2.354 297 L HA 0.008 4.363 4.340 0.025 0.000 0.212 297 L C 2.433 179.398 176.870 0.159 0.000 1.091 297 L CA 1.498 56.438 54.840 0.167 0.000 0.828 297 L CB 0.102 42.316 42.059 0.258 0.000 0.973 297 L HN 0.606 nan 8.230 nan 0.000 0.461 298 T N -6.849 107.820 114.554 0.192 0.000 2.975 298 T HA 0.053 4.418 4.350 0.025 0.000 0.261 298 T C 1.181 176.050 174.700 0.282 0.000 0.984 298 T CA -0.207 62.055 62.100 0.270 0.000 0.911 298 T CB 0.137 69.231 68.868 0.377 0.000 1.127 298 T HN -0.079 nan 8.240 nan 0.000 0.514 299 D N 2.383 122.892 120.400 0.182 0.000 2.133 299 D HA -0.024 4.631 4.640 0.025 0.000 0.195 299 D C 2.287 178.662 176.300 0.124 0.000 0.997 299 D CA 1.789 55.869 54.000 0.133 0.000 0.840 299 D CB -0.758 40.085 40.800 0.072 0.000 0.947 299 D HN 0.584 nan 8.370 nan 0.000 0.452 300 G N 0.258 109.123 108.800 0.109 0.000 2.422 300 G HA2 -0.171 3.804 3.960 0.025 0.000 0.218 300 G HA3 -0.171 3.804 3.960 0.025 0.000 0.218 300 G C 1.855 176.838 174.900 0.139 0.000 1.140 300 G CA 0.678 45.835 45.100 0.094 0.000 0.775 300 G HN 0.243 nan 8.290 nan 0.000 0.545 301 V N 0.805 120.839 119.914 0.200 0.000 2.307 301 V HA -0.086 4.050 4.120 0.025 0.000 0.245 301 V C 2.881 179.189 176.094 0.356 0.000 1.045 301 V CA 1.279 63.740 62.300 0.268 0.000 1.024 301 V CB -0.441 31.570 31.823 0.313 0.000 0.651 301 V HN 0.327 nan 8.190 nan 0.000 0.449 302 L N -0.365 121.065 121.223 0.346 0.000 2.017 302 L HA -0.228 4.128 4.340 0.025 0.000 0.208 302 L C 2.601 179.556 176.870 0.141 0.000 1.073 302 L CA 1.826 56.820 54.840 0.257 0.000 0.745 302 L CB -0.522 41.600 42.059 0.105 0.000 0.894 302 L HN 0.371 nan 8.230 nan 0.000 0.432 303 E N -0.762 119.500 120.200 0.104 0.000 2.072 303 E HA -0.168 4.197 4.350 0.025 0.000 0.191 303 E C 2.078 178.709 176.600 0.051 0.000 0.985 303 E CA 1.766 58.193 56.400 0.045 0.000 0.801 303 E CB 0.016 29.738 29.700 0.038 0.000 0.750 303 E HN 0.403 nan 8.360 nan 0.000 0.452 304 T N -0.008 114.609 114.554 0.104 0.000 2.777 304 T HA -0.156 4.209 4.350 0.025 0.000 0.266 304 T C 1.182 175.977 174.700 0.157 0.000 1.040 304 T CA 1.176 63.341 62.100 0.109 0.000 1.141 304 T CB -0.307 68.633 68.868 0.120 0.000 0.868 304 T HN 0.371 nan 8.240 nan 0.000 0.444 305 W N 2.080 123.386 121.300 0.009 0.000 2.418 305 W HA 0.009 4.684 4.660 0.025 0.000 0.319 305 W C 0.854 177.344 176.519 -0.047 0.000 1.183 305 W CA 0.614 57.957 57.345 -0.004 0.000 1.327 305 W CB -0.389 29.088 29.460 0.028 0.000 1.163 305 W HN 0.087 nan 8.180 nan 0.000 0.479 306 R N -0.019 120.214 120.500 -0.446 0.000 3.651 306 R HA -0.172 4.184 4.340 0.025 0.000 0.292 306 R C 1.065 176.775 176.300 -0.984 0.000 1.161 306 R CA 0.737 56.460 56.100 -0.628 0.000 0.787 306 R CB -2.190 27.927 30.300 -0.306 0.000 1.249 306 R HN 0.754 nan 8.270 nan 0.000 0.476 307 G N 0.098 107.681 108.800 -2.028 0.000 2.155 307 G HA2 -0.329 3.646 3.960 0.025 0.000 0.257 307 G HA3 -0.329 3.646 3.960 0.025 0.000 0.257 307 G C -0.346 174.194 174.900 -0.600 0.000 0.983 307 G CA 0.358 44.567 45.100 -1.486 0.000 0.676 307 G HN 0.486 nan 8.290 nan 0.000 0.528 308 D N 0.304 120.427 120.400 -0.461 0.000 2.460 308 D HA 0.442 5.097 4.640 0.025 0.000 0.232 308 D C 1.099 177.523 176.300 0.206 0.000 1.079 308 D CA -0.603 53.358 54.000 -0.065 0.000 0.864 308 D CB 0.581 41.328 40.800 -0.088 0.000 1.048 308 D HN -0.009 nan 8.370 nan 0.000 0.523 309 D N 2.480 123.029 120.400 0.249 0.000 2.220 309 D HA -0.221 4.434 4.640 0.025 0.000 0.198 309 D C 2.047 178.436 176.300 0.150 0.000 1.001 309 D CA 1.661 55.800 54.000 0.230 0.000 0.875 309 D CB -0.130 40.754 40.800 0.139 0.000 0.921 309 D HN 0.635 nan 8.370 nan 0.000 0.454 310 S N 0.251 116.013 115.700 0.105 0.000 2.419 310 S HA -0.156 4.329 4.470 0.025 0.000 0.235 310 S C 1.726 176.378 174.600 0.086 0.000 1.019 310 S CA 1.097 59.340 58.200 0.072 0.000 0.982 310 S CB -0.254 62.972 63.200 0.043 0.000 0.789 310 S HN 0.117 nan 8.310 nan 0.000 0.490 311 N N 0.598 119.379 118.700 0.135 0.000 2.398 311 N HA 0.220 4.975 4.740 0.025 0.000 0.188 311 N C 1.239 176.848 175.510 0.165 0.000 1.122 311 N CA 0.037 53.174 53.050 0.144 0.000 0.866 311 N CB -0.056 38.528 38.487 0.162 0.000 0.970 311 N HN 0.543 nan 8.380 nan 0.000 0.462 312 I N 1.119 121.778 120.570 0.149 0.000 2.226 312 I HA -0.271 3.914 4.170 0.025 0.000 0.245 312 I C 2.453 178.586 176.117 0.025 0.000 1.100 312 I CA 1.243 62.575 61.300 0.053 0.000 1.374 312 I CB -0.023 37.961 38.000 -0.026 0.000 1.057 312 I HN 0.199 nan 8.210 nan 0.000 0.413 313 E N 1.048 121.266 120.200 0.031 0.000 2.077 313 E HA -0.298 4.067 4.350 0.025 0.000 0.193 313 E C 2.106 178.724 176.600 0.031 0.000 0.989 313 E CA 1.460 57.873 56.400 0.021 0.000 0.800 313 E CB -0.065 29.647 29.700 0.020 0.000 0.746 313 E HN 0.418 nan 8.360 nan 0.000 0.452 314 E N -0.160 120.066 120.200 0.044 0.000 2.058 314 E HA -0.258 4.107 4.350 0.025 0.000 0.194 314 E C 1.972 178.609 176.600 0.060 0.000 0.997 314 E CA 1.134 57.563 56.400 0.048 0.000 0.801 314 E CB -0.192 29.541 29.700 0.055 0.000 0.746 314 E HN 0.393 nan 8.360 nan 0.000 0.450 315 A N 0.753 123.622 122.820 0.082 0.000 1.908 315 A HA -0.269 4.066 4.320 0.025 0.000 0.218 315 A C 2.038 179.659 177.584 0.061 0.000 1.181 315 A CA 1.753 53.849 52.037 0.098 0.000 0.627 315 A CB -0.537 18.543 19.000 0.133 0.000 0.818 315 A HN 0.326 nan 8.150 nan 0.000 0.445 316 Q N -0.919 118.900 119.800 0.030 0.000 2.123 316 Q HA -0.145 4.210 4.340 0.025 0.000 0.199 316 Q C 2.165 178.190 176.000 0.041 0.000 0.966 316 Q CA 1.517 57.334 55.803 0.023 0.000 0.845 316 Q CB -0.149 28.592 28.738 0.004 0.000 0.907 316 Q HN 0.753 nan 8.270 nan 0.000 0.439 317 K N 0.740 121.162 120.400 0.037 0.000 2.097 317 K HA -0.131 4.204 4.320 0.025 0.000 0.205 317 K C 1.917 178.539 176.600 0.035 0.000 1.050 317 K CA 0.839 57.145 56.287 0.033 0.000 0.938 317 K CB 0.116 32.629 32.500 0.022 0.000 0.718 317 K HN 0.092 nan 8.250 nan 0.000 0.442 318 I N 1.534 122.129 120.570 0.043 0.000 2.252 318 I HA -0.232 3.953 4.170 0.025 0.000 0.245 318 I C 2.337 178.487 176.117 0.056 0.000 1.102 318 I CA 0.783 62.110 61.300 0.045 0.000 1.385 318 I CB -0.889 37.145 38.000 0.057 0.000 1.064 318 I HN 0.297 nan 8.210 nan 0.000 0.414 319 L N 0.859 122.125 121.223 0.071 0.000 2.017 319 L HA -0.188 4.168 4.340 0.025 0.000 0.208 319 L C 2.335 179.265 176.870 0.100 0.000 1.073 319 L CA 1.676 56.569 54.840 0.088 0.000 0.745 319 L CB -0.837 41.274 42.059 0.086 0.000 0.894 319 L HN 0.124 nan 8.230 nan 0.000 0.432 320 L N -0.453 120.832 121.223 0.102 0.000 2.093 320 L HA -0.167 4.188 4.340 0.025 0.000 0.208 320 L C 2.363 179.283 176.870 0.083 0.000 1.085 320 L CA 1.716 56.644 54.840 0.147 0.000 0.755 320 L CB -0.560 41.584 42.059 0.141 0.000 0.904 320 L HN 0.403 nan 8.230 nan 0.000 0.435 321 E N -1.374 118.847 120.200 0.035 0.000 2.072 321 E HA -0.153 4.212 4.350 0.025 0.000 0.190 321 E C 1.889 178.503 176.600 0.023 0.000 0.982 321 E CA 1.632 58.034 56.400 0.003 0.000 0.803 321 E CB -0.137 29.556 29.700 -0.012 0.000 0.755 321 E HN 0.529 nan 8.360 nan 0.000 0.453 322 T N 0.446 115.008 114.554 0.013 0.000 2.821 322 T HA -0.092 4.273 4.350 0.025 0.000 0.267 322 T C 2.132 176.799 174.700 -0.055 0.000 1.046 322 T CA 1.085 63.176 62.100 -0.015 0.000 1.139 322 T CB -0.153 68.719 68.868 0.007 0.000 0.871 322 T HN 0.002 nan 8.240 nan 0.000 0.454 323 S N 1.295 116.990 115.700 -0.008 0.000 2.370 323 S HA -0.072 4.413 4.470 0.025 0.000 0.226 323 S C 1.625 176.091 174.600 -0.223 0.000 1.033 323 S CA 1.044 59.242 58.200 -0.004 0.000 1.011 323 S CB -0.545 62.782 63.200 0.211 0.000 0.852 323 S HN 0.547 nan 8.310 nan 0.000 0.457 324 F N 2.430 121.980 119.950 -0.668 0.000 2.126 324 F HA -0.124 4.419 4.527 0.026 0.000 0.299 324 F C 2.012 177.538 175.800 -0.457 0.000 1.096 324 F CA 1.485 58.865 58.000 -1.033 0.000 1.255 324 F CB -0.249 38.229 39.000 -0.870 0.000 0.997 324 F HN 0.027 nan 8.300 nan 0.000 0.479 325 K N 0.185 120.413 120.400 -0.286 0.000 2.057 325 K HA -0.102 4.233 4.320 0.025 0.000 0.207 325 K C 2.332 178.724 176.600 -0.347 0.000 1.049 325 K CA 1.185 57.281 56.287 -0.318 0.000 0.931 325 K CB -0.549 31.861 32.500 -0.149 0.000 0.714 325 K HN 0.364 nan 8.250 nan 0.000 0.440 326 A N 0.949 123.554 122.820 -0.359 0.000 1.930 326 A HA -0.204 4.131 4.320 0.025 0.000 0.217 326 A C 2.386 179.761 177.584 -0.347 0.000 1.175 326 A CA 1.583 53.305 52.037 -0.525 0.000 0.627 326 A CB -1.091 17.200 19.000 -1.181 0.000 0.815 326 A HN 0.549 nan 8.150 nan 0.000 0.443 327 C N -0.347 118.847 119.300 -0.176 0.000 2.432 327 C HA -0.079 4.397 4.460 0.025 0.000 0.277 327 C C 2.859 177.814 174.990 -0.058 0.000 1.249 327 C CA 1.275 60.357 59.018 0.107 0.000 1.725 327 C CB -1.187 26.668 27.740 0.192 0.000 2.028 327 C HN 0.569 nan 8.230 nan 0.000 0.477 328 R N 0.665 120.975 120.500 -0.318 0.000 2.091 328 R HA -0.056 4.300 4.340 0.025 0.000 0.238 328 R C 2.461 178.677 176.300 -0.140 0.000 1.136 328 R CA 1.754 57.673 56.100 -0.301 0.000 0.959 328 R CB -1.668 28.316 30.300 -0.527 0.000 0.856 328 R HN 0.689 nan 8.270 nan 0.000 0.437 329 G N 0.695 109.415 108.800 -0.134 0.000 2.422 329 G HA2 -0.181 3.794 3.960 0.025 0.000 0.218 329 G HA3 -0.181 3.794 3.960 0.025 0.000 0.218 329 G C 1.547 176.492 174.900 0.075 0.000 1.140 329 G CA 0.781 45.857 45.100 -0.040 0.000 0.775 329 G HN 0.427 nan 8.290 nan 0.000 0.545 330 A N 0.403 123.301 122.820 0.131 0.000 2.125 330 A HA 0.062 4.397 4.320 0.025 0.000 0.219 330 A C 1.923 179.589 177.584 0.137 0.000 1.156 330 A CA 1.430 53.590 52.037 0.205 0.000 0.671 330 A CB -0.154 19.019 19.000 0.288 0.000 0.794 330 A HN 0.459 nan 8.150 nan 0.000 0.459 331 E N -1.522 118.729 120.200 0.086 0.000 2.501 331 E HA 0.299 4.664 4.350 0.025 0.000 0.200 331 E C 0.861 177.502 176.600 0.068 0.000 1.016 331 E CA 0.125 56.567 56.400 0.070 0.000 0.921 331 E CB 0.095 29.824 29.700 0.048 0.000 1.034 331 E HN 0.645 nan 8.360 nan 0.000 0.468 332 G N 2.621 111.466 108.800 0.075 0.000 2.198 332 G HA2 -0.324 3.651 3.960 0.025 0.000 0.260 332 G HA3 -0.324 3.651 3.960 0.025 0.000 0.260 332 G C 0.556 175.502 174.900 0.078 0.000 1.025 332 G CA 0.482 45.633 45.100 0.086 0.000 0.769 332 G HN 0.225 nan 8.290 nan 0.000 0.507 333 K N -0.752 119.665 120.400 0.028 0.000 2.537 333 K HA 0.336 4.671 4.320 0.025 0.000 0.206 333 K C 1.758 178.341 176.600 -0.029 0.000 1.041 333 K CA -0.449 55.853 56.287 0.026 0.000 1.090 333 K CB 0.477 32.984 32.500 0.011 0.000 0.833 333 K HN 0.253 nan 8.250 nan 0.000 0.493 334 L N -0.187 120.975 121.223 -0.102 0.000 2.141 334 L HA -0.012 4.343 4.340 0.025 0.000 0.209 334 L C 1.295 178.010 176.870 -0.260 0.000 1.094 334 L CA 1.768 56.456 54.840 -0.253 0.000 0.763 334 L CB -0.221 41.609 42.059 -0.381 0.000 0.908 334 L HN 0.283 nan 8.230 nan 0.000 0.437 335 W N -0.243 121.055 121.300 -0.003 0.000 2.584 335 W HA -0.011 4.664 4.660 0.025 0.000 0.264 335 W C 0.532 177.062 176.519 0.019 0.000 1.264 335 W CA -0.339 57.011 57.345 0.009 0.000 1.306 335 W CB -0.046 29.419 29.460 0.009 0.000 1.110 335 W HN 0.036 nan 8.180 nan 0.000 0.606 336 D N 0.621 121.141 120.400 0.200 0.000 2.210 336 D HA 0.065 4.720 4.640 0.025 0.000 0.249 336 D C -0.435 175.936 176.300 0.118 0.000 1.078 336 D CA -0.283 53.804 54.000 0.145 0.000 0.875 336 D CB 1.252 42.120 40.800 0.113 0.000 1.175 336 D HN -0.031 nan 8.370 nan 0.000 0.440 337 Q N 1.160 121.031 119.800 0.118 0.000 2.288 337 Q HA 0.373 4.728 4.340 0.025 0.000 0.258 337 Q C 0.345 176.417 176.000 0.121 0.000 0.957 337 Q CA -0.370 55.506 55.803 0.122 0.000 0.919 337 Q CB 0.547 29.345 28.738 0.100 0.000 1.185 337 Q HN 0.528 nan 8.270 nan 0.000 0.408 338 E N 0.000 120.298 120.200 0.163 0.000 2.725 338 E HA 0.000 4.365 4.350 0.025 0.000 0.291 338 E CA 0.000 56.498 56.400 0.163 0.000 0.976 338 E CB 0.000 29.852 29.700 0.253 0.000 0.812 338 E HN 0.000 nan 8.360 nan 0.000 0.440