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 3mbd_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 GKLWDQ 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 0.000 176.201 176.300 -0.165 0.000 1.140 2 M CA 0.000 55.093 55.300 -0.345 0.000 0.988 2 M CB 0.000 32.492 32.600 -0.179 0.000 1.302 3 D N -0.736 119.586 120.400 -0.130 0.000 2.411 3 D HA 0.312 4.969 4.640 0.029 0.000 0.251 3 D C 1.215 177.488 176.300 -0.045 0.000 1.201 3 D CA -0.376 53.584 54.000 -0.065 0.000 0.996 3 D CB 0.712 41.483 40.800 -0.048 0.000 1.101 3 D HN 0.220 nan 8.370 nan 0.000 0.504 4 C N -0.332 118.940 119.300 -0.047 0.000 2.376 4 C HA -0.169 4.309 4.460 0.029 0.000 0.275 4 C C 2.139 177.096 174.990 -0.055 0.000 1.200 4 C CA 1.230 60.213 59.018 -0.057 0.000 1.756 4 C CB -0.990 26.731 27.740 -0.032 0.000 2.050 4 C HN 0.656 nan 8.230 nan 0.000 0.460 5 D N -0.959 119.428 120.400 -0.021 0.000 2.117 5 D HA -0.149 4.508 4.640 0.029 0.000 0.197 5 D C 1.732 178.021 176.300 -0.019 0.000 0.987 5 D CA 1.770 55.761 54.000 -0.015 0.000 0.829 5 D CB -0.728 40.072 40.800 0.000 0.000 0.961 5 D HN 0.710 nan 8.370 nan 0.000 0.460 6 H N 0.541 119.554 119.070 -0.096 0.000 2.352 6 H HA -0.048 4.525 4.556 0.029 0.000 0.299 6 H C 2.252 177.484 175.328 -0.160 0.000 1.097 6 H CA 1.355 57.341 56.048 -0.103 0.000 1.311 6 H CB -0.239 29.465 29.762 -0.096 0.000 1.377 6 H HN 0.041 nan 8.280 nan 0.000 0.504 7 L N -0.226 120.906 121.223 -0.151 0.000 2.056 7 L HA -0.155 4.202 4.340 0.029 0.000 0.207 7 L C 2.531 179.190 176.870 -0.351 0.000 1.078 7 L CA 0.941 55.482 54.840 -0.498 0.000 0.749 7 L CB -0.417 41.105 42.059 -0.896 0.000 0.901 7 L HN 0.333 nan 8.230 nan 0.000 0.433 8 L N -0.564 120.551 121.223 -0.180 0.000 2.083 8 L HA -0.207 4.150 4.340 0.029 0.000 0.209 8 L C 2.850 179.698 176.870 -0.037 0.000 1.083 8 L CA 1.219 56.032 54.840 -0.046 0.000 0.752 8 L CB -0.509 41.535 42.059 -0.025 0.000 0.899 8 L HN 0.222 nan 8.230 nan 0.000 0.433 9 R N -0.005 120.441 120.500 -0.090 0.000 2.081 9 R HA -0.149 4.208 4.340 0.029 0.000 0.235 9 R C 2.315 178.570 176.300 -0.075 0.000 1.131 9 R CA 1.245 57.291 56.100 -0.090 0.000 0.960 9 R CB -0.432 29.787 30.300 -0.136 0.000 0.856 9 R HN 0.316 nan 8.270 nan 0.000 0.436 10 L N -0.559 120.605 121.223 -0.098 0.000 2.012 10 L HA -0.148 4.210 4.340 0.029 0.000 0.210 10 L C 2.607 179.510 176.870 0.055 0.000 1.073 10 L CA 1.593 56.421 54.840 -0.021 0.000 0.748 10 L CB -0.927 41.140 42.059 0.013 0.000 0.891 10 L HN 0.387 nan 8.230 nan 0.000 0.431 11 G N -0.518 108.362 108.800 0.133 0.000 2.422 11 G HA2 -0.249 3.729 3.960 0.029 0.000 0.218 11 G HA3 -0.249 3.729 3.960 0.029 0.000 0.218 11 G C 1.643 176.564 174.900 0.036 0.000 1.146 11 G CA 0.675 45.848 45.100 0.121 0.000 0.769 11 G HN 0.190 nan 8.290 nan 0.000 0.547 12 M N 0.319 119.929 119.600 0.018 0.000 2.117 12 M HA -0.066 4.432 4.480 0.029 0.000 0.262 12 M C 2.815 179.100 176.300 -0.026 0.000 1.065 12 M CA 1.667 56.963 55.300 -0.007 0.000 1.114 12 M CB -0.624 31.969 32.600 -0.011 0.000 1.361 12 M HN 0.142 nan 8.290 nan 0.000 0.408 13 T N 0.963 115.500 114.554 -0.028 0.000 2.684 13 T HA -0.135 4.232 4.350 0.029 0.000 0.267 13 T C 1.887 176.536 174.700 -0.085 0.000 1.036 13 T CA 1.645 63.719 62.100 -0.043 0.000 1.148 13 T CB -0.387 68.469 68.868 -0.019 0.000 0.863 13 T HN 0.506 nan 8.240 nan 0.000 0.436 14 A N 1.858 124.635 122.820 -0.071 0.000 1.908 14 A HA -0.160 4.177 4.320 0.029 0.000 0.218 14 A C 2.297 179.814 177.584 -0.111 0.000 1.181 14 A CA 1.398 53.372 52.037 -0.105 0.000 0.627 14 A CB -0.308 18.654 19.000 -0.063 0.000 0.818 14 A HN 0.265 nan 8.150 nan 0.000 0.445 15 K N -0.218 120.139 120.400 -0.071 0.000 2.103 15 K HA -0.073 4.264 4.320 0.029 0.000 0.204 15 K C 1.960 178.513 176.600 -0.078 0.000 1.052 15 K CA 1.401 57.650 56.287 -0.064 0.000 0.945 15 K CB -0.328 32.151 32.500 -0.035 0.000 0.722 15 K HN 0.617 nan 8.250 nan 0.000 0.443 16 K N 1.267 121.619 120.400 -0.079 0.000 2.097 16 K HA -0.056 4.281 4.320 0.029 0.000 0.206 16 K C 2.100 178.629 176.600 -0.117 0.000 1.049 16 K CA 0.922 57.161 56.287 -0.080 0.000 0.933 16 K CB -0.084 32.377 32.500 -0.065 0.000 0.717 16 K HN -0.005 nan 8.250 nan 0.000 0.442 17 I N 0.865 121.330 120.570 -0.176 0.000 2.361 17 I HA -0.250 3.937 4.170 0.029 0.000 0.251 17 I C 1.546 177.527 176.117 -0.227 0.000 1.133 17 I CA 1.081 62.230 61.300 -0.252 0.000 1.413 17 I CB 0.030 37.776 38.000 -0.424 0.000 1.073 17 I HN 0.179 nan 8.210 nan 0.000 0.424 18 L N -0.101 121.011 121.223 -0.185 0.000 2.728 18 L HA 0.195 4.552 4.340 0.029 0.000 0.238 18 L C 0.359 177.172 176.870 -0.096 0.000 1.143 18 L CA -0.184 54.557 54.840 -0.165 0.000 0.937 18 L CB -0.227 41.740 42.059 -0.154 0.000 1.225 18 L HN 0.129 nan 8.230 nan 0.000 0.507 19 E N 1.665 121.819 120.200 -0.077 0.000 2.502 19 E HA -0.090 4.277 4.350 0.029 0.000 0.261 19 E C -0.011 176.576 176.600 -0.022 0.000 0.974 19 E CA 0.108 56.483 56.400 -0.042 0.000 0.936 19 E CB 0.125 29.802 29.700 -0.038 0.000 0.926 19 E HN 0.188 nan 8.360 nan 0.000 0.459 20 N N 1.857 120.556 118.700 -0.001 0.000 2.758 20 N HA -0.195 4.562 4.740 0.029 0.000 0.248 20 N C 0.557 176.096 175.510 0.048 0.000 1.076 20 N CA 1.086 54.149 53.050 0.023 0.000 0.696 20 N CB -1.544 36.954 38.487 0.018 0.000 0.979 20 N HN 0.953 nan 8.380 nan 0.000 0.550 21 G N -1.117 107.709 108.800 0.043 0.000 2.166 21 G HA2 -0.397 3.581 3.960 0.029 0.000 0.260 21 G HA3 -0.397 3.581 3.960 0.029 0.000 0.260 21 G C 0.288 175.243 174.900 0.092 0.000 0.986 21 G CA 1.193 46.337 45.100 0.073 0.000 0.683 21 G HN 0.594 nan 8.290 nan 0.000 0.527 22 K N 0.000 120.413 120.400 0.021 0.000 2.138 22 K HA 0.561 4.898 4.320 0.029 0.000 0.251 22 K C 0.970 177.376 176.600 -0.325 0.000 1.015 22 K CA 0.267 56.539 56.287 -0.026 0.000 0.917 22 K CB 0.938 33.409 32.500 -0.048 0.000 1.021 22 K HN 0.356 nan 8.250 nan 0.000 0.485 23 G N 0.469 108.850 108.800 -0.699 0.000 2.975 23 G HA2 0.590 4.567 3.960 0.029 0.000 0.291 23 G HA3 0.590 4.567 3.960 0.029 0.000 0.291 23 G C -1.218 173.163 174.900 -0.865 0.000 1.334 23 G CA -0.862 43.345 45.100 -1.489 0.000 0.843 23 G HN 0.447 nan 8.290 nan 0.000 0.548 24 I N 0.513 120.617 120.570 -0.776 0.000 2.404 24 I HA 0.322 4.509 4.170 0.029 0.000 0.293 24 I C -0.845 175.305 176.117 0.055 0.000 0.992 24 I CA -0.706 60.456 61.300 -0.230 0.000 1.149 24 I CB 2.041 39.942 38.000 -0.165 0.000 1.315 24 I HN 0.248 nan 8.210 nan 0.000 0.446 25 L N 7.221 128.530 121.223 0.142 0.000 2.283 25 L HA 0.559 4.916 4.340 0.029 0.000 0.287 25 L C 0.186 177.168 176.870 0.187 0.000 1.073 25 L CA 0.010 54.981 54.840 0.217 0.000 0.822 25 L CB 0.655 42.830 42.059 0.193 0.000 1.186 25 L HN 0.670 nan 8.230 nan 0.000 0.436 26 A N 4.757 127.705 122.820 0.213 0.000 2.302 26 A HA 0.698 5.035 4.320 0.029 0.000 0.295 26 A C 0.529 178.213 177.584 0.167 0.000 1.235 26 A CA 0.143 52.288 52.037 0.179 0.000 0.876 26 A CB 0.397 19.509 19.000 0.186 0.000 1.133 26 A HN 1.134 nan 8.150 nan 0.000 0.533 27 A N 2.692 125.598 122.820 0.143 0.000 2.616 27 A HA 0.336 4.674 4.320 0.029 0.000 0.294 27 A C 0.528 178.179 177.584 0.110 0.000 1.091 27 A CA 0.295 52.414 52.037 0.137 0.000 0.971 27 A CB 0.071 19.196 19.000 0.209 0.000 1.222 27 A HN 0.780 nan 8.150 nan 0.000 0.521 28 D N -0.286 120.166 120.400 0.087 0.000 2.342 28 D HA 0.040 4.697 4.640 0.029 0.000 0.221 28 D C -0.399 175.921 176.300 0.034 0.000 1.101 28 D CA -0.099 53.933 54.000 0.053 0.000 0.837 28 D CB 0.016 40.830 40.800 0.023 0.000 0.938 28 D HN 0.354 nan 8.370 nan 0.000 0.508 29 E N 1.833 122.062 120.200 0.048 0.000 2.529 29 E HA 0.043 4.410 4.350 0.029 0.000 0.259 29 E C 0.665 177.263 176.600 -0.003 0.000 0.966 29 E CA 0.313 56.724 56.400 0.018 0.000 0.937 29 E CB 0.401 30.116 29.700 0.025 0.000 0.923 29 E HN 0.269 nan 8.360 nan 0.000 0.468 30 T N 0.865 115.404 114.554 -0.025 0.000 2.855 30 T HA 0.056 4.423 4.350 0.029 0.000 0.314 30 T C -1.694 172.980 174.700 -0.043 0.000 1.077 30 T CA -1.479 60.603 62.100 -0.029 0.000 1.095 30 T CB 0.728 69.571 68.868 -0.042 0.000 0.987 30 T HN 0.174 nan 8.240 nan 0.000 0.546 31 P HA -0.138 nan 4.420 nan 0.000 0.216 31 P C 1.537 178.795 177.300 -0.071 0.000 1.154 31 P CA 1.318 64.389 63.100 -0.048 0.000 0.865 31 P CB 0.065 31.758 31.700 -0.013 0.000 0.789 32 K N -1.042 119.329 120.400 -0.050 0.000 2.025 32 K HA -0.105 4.232 4.320 0.029 0.000 0.207 32 K C 1.876 178.441 176.600 -0.059 0.000 1.049 32 K CA 1.901 58.161 56.287 -0.046 0.000 0.933 32 K CB -0.629 31.852 32.500 -0.031 0.000 0.714 32 K HN 0.013 nan 8.250 nan 0.000 0.438 33 T N 1.769 116.287 114.554 -0.060 0.000 2.708 33 T HA -0.142 4.225 4.350 0.029 0.000 0.266 33 T C 1.655 176.296 174.700 -0.099 0.000 1.037 33 T CA 1.244 63.310 62.100 -0.056 0.000 1.146 33 T CB -0.223 68.622 68.868 -0.038 0.000 0.865 33 T HN 0.130 nan 8.240 nan 0.000 0.435 34 L N 1.549 122.675 121.223 -0.161 0.000 2.046 34 L HA 0.112 4.470 4.340 0.029 0.000 0.208 34 L C 2.600 179.155 176.870 -0.524 0.000 1.077 34 L CA 1.943 56.575 54.840 -0.346 0.000 0.747 34 L CB -1.308 40.499 42.059 -0.420 0.000 0.896 34 L HN 0.310 nan 8.230 nan 0.000 0.432 35 G N -0.815 107.772 108.800 -0.355 0.000 2.469 35 G HA2 -0.310 3.668 3.960 0.029 0.000 0.219 35 G HA3 -0.310 3.668 3.960 0.029 0.000 0.219 35 G C 1.799 176.666 174.900 -0.055 0.000 1.150 35 G CA 0.902 45.892 45.100 -0.183 0.000 0.763 35 G HN 0.387 nan 8.290 nan 0.000 0.561 36 R N -0.399 120.068 120.500 -0.055 0.000 2.081 36 R HA 0.020 4.378 4.340 0.029 0.000 0.235 36 R C 2.734 179.039 176.300 0.009 0.000 1.131 36 R CA 1.142 57.236 56.100 -0.009 0.000 0.960 36 R CB -0.266 30.031 30.300 -0.005 0.000 0.856 36 R HN 0.264 nan 8.270 nan 0.000 0.436 37 R N -0.177 120.313 120.500 -0.017 0.000 2.073 37 R HA -0.130 4.228 4.340 0.029 0.000 0.234 37 R C 2.071 178.445 176.300 0.122 0.000 1.134 37 R CA 1.509 57.624 56.100 0.024 0.000 0.952 37 R CB -0.182 30.111 30.300 -0.010 0.000 0.850 37 R HN 0.089 nan 8.270 nan 0.000 0.433 38 F N 1.309 121.205 119.950 -0.089 0.000 2.091 38 F HA -0.206 4.339 4.527 0.030 0.000 0.299 38 F C 2.111 177.847 175.800 -0.106 0.000 1.103 38 F CA 1.486 59.412 58.000 -0.125 0.000 1.228 38 F CB -0.813 38.123 39.000 -0.106 0.000 0.984 38 F HN 0.152 nan 8.300 nan 0.000 0.477 39 E N -0.161 120.119 120.200 0.133 0.000 2.150 39 E HA -0.163 4.205 4.350 0.029 0.000 0.193 39 E C 2.430 179.038 176.600 0.013 0.000 0.985 39 E CA 1.366 57.795 56.400 0.049 0.000 0.814 39 E CB -0.175 29.549 29.700 0.041 0.000 0.752 39 E HN 0.424 nan 8.360 nan 0.000 0.466 40 K N 0.935 121.347 120.400 0.019 0.000 2.147 40 K HA -0.078 4.259 4.320 0.029 0.000 0.205 40 K C 1.725 178.314 176.600 -0.019 0.000 1.049 40 K CA 1.280 57.569 56.287 0.002 0.000 0.936 40 K CB -0.715 31.791 32.500 0.010 0.000 0.722 40 K HN 0.099 nan 8.250 nan 0.000 0.446 41 L N -0.801 120.402 121.223 -0.033 0.000 2.700 41 L HA 0.311 4.668 4.340 0.029 0.000 0.234 41 L C 1.466 178.260 176.870 -0.126 0.000 1.156 41 L CA 0.316 55.109 54.840 -0.077 0.000 0.946 41 L CB 0.380 42.384 42.059 -0.092 0.000 1.216 41 L HN 0.563 nan 8.230 nan 0.000 0.493 42 G N 0.966 109.703 108.800 -0.105 0.000 2.148 42 G HA2 -0.280 3.698 3.960 0.029 0.000 0.254 42 G HA3 -0.280 3.698 3.960 0.029 0.000 0.254 42 G C 0.193 174.977 174.900 -0.194 0.000 0.981 42 G CA -0.086 44.939 45.100 -0.126 0.000 0.670 42 G HN 0.318 nan 8.290 nan 0.000 0.528 43 I N 1.903 122.320 120.570 -0.256 0.000 2.365 43 I HA 0.276 4.463 4.170 0.029 0.000 0.291 43 I C 0.894 176.875 176.117 -0.226 0.000 1.004 43 I CA -0.658 60.391 61.300 -0.419 0.000 1.311 43 I CB 1.279 38.761 38.000 -0.863 0.000 1.401 43 I HN 0.012 nan 8.210 nan 0.000 0.491 44 T N 4.142 118.586 114.554 -0.184 0.000 2.916 44 T HA -0.023 4.344 4.350 0.029 0.000 0.303 44 T C 0.663 175.421 174.700 0.096 0.000 1.025 44 T CA -0.202 61.876 62.100 -0.036 0.000 1.142 44 T CB 0.063 68.910 68.868 -0.036 0.000 0.947 44 T HN 0.445 nan 8.240 nan 0.000 0.544 45 N N 3.441 122.255 118.700 0.189 0.000 3.178 45 N HA 0.052 4.809 4.740 0.029 0.000 0.300 45 N C 0.137 175.756 175.510 0.181 0.000 1.242 45 N CA -0.358 52.864 53.050 0.288 0.000 1.192 45 N CB -0.345 38.240 38.487 0.162 0.000 1.463 45 N HN 0.729 nan 8.380 nan 0.000 0.539 46 T N -2.474 112.191 114.554 0.185 0.000 2.918 46 T HA 0.171 4.538 4.350 0.029 0.000 0.283 46 T C 1.131 175.931 174.700 0.167 0.000 1.001 46 T CA -0.742 61.438 62.100 0.134 0.000 1.041 46 T CB 1.678 70.604 68.868 0.096 0.000 1.028 46 T HN 0.386 nan 8.240 nan 0.000 0.511 47 E N 0.322 120.593 120.200 0.119 0.000 2.118 47 E HA -0.270 4.098 4.350 0.029 0.000 0.195 47 E C 1.827 178.509 176.600 0.136 0.000 0.992 47 E CA 1.596 58.066 56.400 0.116 0.000 0.804 47 E CB -0.088 29.660 29.700 0.081 0.000 0.741 47 E HN 0.825 nan 8.360 nan 0.000 0.458 48 E N 0.907 121.179 120.200 0.121 0.000 2.058 48 E HA -0.219 4.149 4.350 0.029 0.000 0.194 48 E C 1.739 178.444 176.600 0.175 0.000 0.997 48 E CA 1.893 58.364 56.400 0.118 0.000 0.801 48 E CB -0.266 29.488 29.700 0.090 0.000 0.746 48 E HN 0.250 nan 8.360 nan 0.000 0.450 49 N N 0.152 118.988 118.700 0.226 0.000 2.244 49 N HA -0.078 4.679 4.740 0.029 0.000 0.183 49 N C 1.735 177.575 175.510 0.550 0.000 1.016 49 N CA 0.983 54.236 53.050 0.338 0.000 0.866 49 N CB -0.183 38.398 38.487 0.157 0.000 0.980 49 N HN 0.210 nan 8.380 nan 0.000 0.430 50 R N 0.637 121.447 120.500 0.517 0.000 2.081 50 R HA -0.021 4.337 4.340 0.029 0.000 0.235 50 R C 2.238 178.687 176.300 0.249 0.000 1.131 50 R CA 0.785 57.140 56.100 0.426 0.000 0.960 50 R CB -0.211 30.219 30.300 0.217 0.000 0.856 50 R HN 0.239 nan 8.270 nan 0.000 0.436 51 R N 1.600 122.194 120.500 0.156 0.000 2.073 51 R HA -0.159 4.198 4.340 0.029 0.000 0.234 51 R C 2.149 178.443 176.300 -0.010 0.000 1.134 51 R CA 1.727 57.857 56.100 0.050 0.000 0.952 51 R CB -0.128 30.203 30.300 0.052 0.000 0.850 51 R HN 0.060 nan 8.270 nan 0.000 0.433 52 K N -0.443 119.986 120.400 0.048 0.000 2.057 52 K HA -0.180 4.157 4.320 0.029 0.000 0.207 52 K C 2.032 178.508 176.600 -0.206 0.000 1.049 52 K CA 1.416 57.672 56.287 -0.052 0.000 0.931 52 K CB -0.303 32.222 32.500 0.043 0.000 0.714 52 K HN 0.105 nan 8.250 nan 0.000 0.440 53 F N 1.994 121.776 119.950 -0.282 0.000 2.069 53 F HA -0.192 4.352 4.527 0.029 0.000 0.298 53 F C 2.006 177.580 175.800 -0.376 0.000 1.113 53 F CA 1.588 59.355 58.000 -0.388 0.000 1.214 53 F CB -0.301 38.770 39.000 0.119 0.000 0.978 53 F HN -0.044 nan 8.300 nan 0.000 0.474 54 R N 0.668 120.878 120.500 -0.484 0.000 2.096 54 R HA -0.139 4.219 4.340 0.029 0.000 0.235 54 R C 2.297 177.945 176.300 -1.086 0.000 1.127 54 R CA 1.475 56.975 56.100 -1.000 0.000 0.968 54 R CB -1.002 28.792 30.300 -0.842 0.000 0.861 54 R HN 0.529 nan 8.270 nan 0.000 0.440 55 E N 0.313 120.171 120.200 -0.569 0.000 2.085 55 E HA -0.191 4.176 4.350 0.029 0.000 0.194 55 E C 1.772 178.179 176.600 -0.321 0.000 0.994 55 E CA 1.338 57.523 56.400 -0.360 0.000 0.801 55 E CB -0.106 29.476 29.700 -0.196 0.000 0.743 55 E HN 0.283 nan 8.360 nan 0.000 0.453 56 I N 0.867 121.210 120.570 -0.378 0.000 2.208 56 I HA -0.322 3.865 4.170 0.029 0.000 0.245 56 I C 2.376 178.341 176.117 -0.254 0.000 1.097 56 I CA 0.977 62.084 61.300 -0.322 0.000 1.363 56 I CB -0.193 37.537 38.000 -0.450 0.000 1.051 56 I HN 0.212 nan 8.210 nan 0.000 0.413 57 L N -0.550 120.446 121.223 -0.378 0.000 2.005 57 L HA -0.197 4.160 4.340 0.029 0.000 0.207 57 L C 2.456 179.365 176.870 0.064 0.000 1.072 57 L CA 1.298 56.016 54.840 -0.204 0.000 0.744 57 L CB -0.727 41.130 42.059 -0.337 0.000 0.895 57 L HN 0.146 nan 8.230 nan 0.000 0.433 58 F N 0.250 120.116 119.950 -0.140 0.000 2.407 58 F HA -0.085 4.459 4.527 0.029 0.000 0.299 58 F C 2.665 178.425 175.800 -0.067 0.000 1.097 58 F CA 0.801 58.744 58.000 -0.094 0.000 1.422 58 F CB -1.320 37.618 39.000 -0.103 0.000 1.067 58 F HN 0.172 nan 8.300 nan 0.000 0.539 59 S N -1.982 113.772 115.700 0.090 0.000 2.577 59 S HA 0.066 4.554 4.470 0.029 0.000 0.219 59 S C 0.672 175.286 174.600 0.024 0.000 0.962 59 S CA -0.280 57.943 58.200 0.039 0.000 0.921 59 S CB -1.021 62.178 63.200 -0.001 0.000 0.789 59 S HN 0.064 nan 8.310 nan 0.000 0.497 60 T N 3.503 118.078 114.554 0.036 0.000 2.817 60 T HA 0.136 4.503 4.350 0.029 0.000 0.295 60 T C -0.021 174.704 174.700 0.042 0.000 0.958 60 T CA 0.047 62.168 62.100 0.036 0.000 1.157 60 T CB 0.479 69.379 68.868 0.053 0.000 0.898 60 T HN 0.378 nan 8.240 nan 0.000 0.536 61 K N 2.188 122.606 120.400 0.031 0.000 2.412 61 K HA 0.303 4.641 4.320 0.029 0.000 0.281 61 K C 1.333 177.953 176.600 0.032 0.000 1.027 61 K CA 0.760 57.061 56.287 0.024 0.000 0.989 61 K CB -0.040 32.470 32.500 0.016 0.000 0.935 61 K HN 0.867 nan 8.250 nan 0.000 0.475 62 G N 3.884 112.691 108.800 0.011 0.000 2.176 62 G HA2 -0.279 3.698 3.960 0.029 0.000 0.253 62 G HA3 -0.279 3.698 3.960 0.029 0.000 0.253 62 G C 0.602 175.486 174.900 -0.027 0.000 0.979 62 G CA 0.282 45.373 45.100 -0.015 0.000 0.641 62 G HN 0.672 nan 8.290 nan 0.000 0.530 63 I N 1.954 122.549 120.570 0.041 0.000 2.454 63 I HA -0.058 4.130 4.170 0.029 0.000 0.254 63 I C 2.618 178.752 176.117 0.027 0.000 1.156 63 I CA 2.203 63.566 61.300 0.104 0.000 1.433 63 I CB -0.083 37.992 38.000 0.124 0.000 1.082 63 I HN 0.483 nan 8.210 nan 0.000 0.432 64 E N 0.718 120.897 120.200 -0.035 0.000 2.401 64 E HA -0.298 4.069 4.350 0.029 0.000 0.199 64 E C 2.142 178.660 176.600 -0.136 0.000 1.023 64 E CA 0.877 57.241 56.400 -0.060 0.000 0.859 64 E CB -0.774 28.894 29.700 -0.053 0.000 0.780 64 E HN 0.550 nan 8.360 nan 0.000 0.523 65 R N -0.339 119.975 120.500 -0.310 0.000 2.120 65 R HA -0.132 4.225 4.340 0.029 0.000 0.234 65 R C 1.033 177.074 176.300 -0.431 0.000 1.123 65 R CA 1.543 57.340 56.100 -0.504 0.000 0.975 65 R CB 0.004 29.751 30.300 -0.922 0.000 0.866 65 R HN 0.219 nan 8.270 nan 0.000 0.446 66 Y N -1.386 118.982 120.300 0.114 0.000 2.483 66 Y HA 0.317 4.884 4.550 0.029 0.000 0.258 66 Y C 0.118 176.119 175.900 0.169 0.000 1.083 66 Y CA -0.782 57.415 58.100 0.162 0.000 1.283 66 Y CB 0.802 39.385 38.460 0.204 0.000 1.178 66 Y HN -0.143 nan 8.280 nan 0.000 0.515 67 I N 0.655 121.350 120.570 0.208 0.000 2.355 67 I HA 0.348 4.535 4.170 0.029 0.000 0.288 67 I C 1.213 177.332 176.117 0.003 0.000 0.999 67 I CA -0.356 61.018 61.300 0.124 0.000 1.163 67 I CB 1.022 39.112 38.000 0.150 0.000 1.316 67 I HN 0.205 nan 8.210 nan 0.000 0.454 68 G N 4.513 113.266 108.800 -0.077 0.000 2.662 68 G HA2 0.363 4.341 3.960 0.029 0.000 0.212 68 G HA3 0.363 4.341 3.960 0.029 0.000 0.212 68 G C 0.575 175.409 174.900 -0.111 0.000 1.141 68 G CA 0.293 45.328 45.100 -0.108 0.000 0.797 68 G HN 0.726 nan 8.290 nan 0.000 0.531 69 G N -1.268 107.472 108.800 -0.100 0.000 2.698 69 G HA2 0.491 4.469 3.960 0.029 0.000 0.293 69 G HA3 0.491 4.469 3.960 0.029 0.000 0.293 69 G C -2.038 172.938 174.900 0.127 0.000 1.437 69 G CA -0.391 44.723 45.100 0.024 0.000 0.852 69 G HN 0.302 nan 8.290 nan 0.000 0.499 70 V N 1.320 121.355 119.914 0.201 0.000 2.588 70 V HA 0.451 4.589 4.120 0.029 0.000 0.304 70 V C -0.171 175.950 176.094 0.046 0.000 1.042 70 V CA -0.640 61.698 62.300 0.064 0.000 0.877 70 V CB 1.712 33.399 31.823 -0.227 0.000 0.996 70 V HN 0.663 nan 8.190 nan 0.000 0.425 71 I N 5.494 126.108 120.570 0.073 0.000 2.301 71 I HA 0.320 4.507 4.170 0.029 0.000 0.292 71 I C -0.569 175.533 176.117 -0.026 0.000 1.046 71 I CA -0.282 60.998 61.300 -0.034 0.000 1.282 71 I CB 0.878 38.915 38.000 0.062 0.000 1.409 71 I HN 0.333 nan 8.210 nan 0.000 0.484 72 L N 6.700 127.876 121.223 -0.079 0.000 2.357 72 L HA 0.320 4.677 4.340 0.029 0.000 0.273 72 L C 0.624 177.540 176.870 0.076 0.000 1.080 72 L CA -0.047 54.787 54.840 -0.010 0.000 0.803 72 L CB 0.703 42.617 42.059 -0.242 0.000 1.174 72 L HN 0.567 nan 8.230 nan 0.000 0.443 73 N N 1.320 120.078 118.700 0.097 0.000 2.525 73 N HA 0.005 4.763 4.740 0.029 0.000 0.271 73 N C 0.907 176.562 175.510 0.242 0.000 1.194 73 N CA -0.127 52.989 53.050 0.110 0.000 0.964 73 N CB 1.059 39.596 38.487 0.084 0.000 1.126 73 N HN 0.785 nan 8.380 nan 0.000 0.452 74 Q N 2.208 122.135 119.800 0.211 0.000 2.152 74 Q HA -0.276 4.082 4.340 0.029 0.000 0.206 74 Q C 1.291 177.530 176.000 0.399 0.000 0.985 74 Q CA 2.148 58.168 55.803 0.362 0.000 0.863 74 Q CB -0.387 28.523 28.738 0.287 0.000 0.904 74 Q HN 0.819 nan 8.270 nan 0.000 0.422 75 E N 0.785 121.126 120.200 0.237 0.000 2.204 75 E HA -0.135 4.232 4.350 0.029 0.000 0.194 75 E C 1.522 178.239 176.600 0.194 0.000 0.989 75 E CA 1.545 58.056 56.400 0.185 0.000 0.824 75 E CB -0.309 29.460 29.700 0.114 0.000 0.756 75 E HN 0.325 nan 8.360 nan 0.000 0.477 76 T N 0.331 114.998 114.554 0.190 0.000 2.915 76 T HA -0.059 4.309 4.350 0.029 0.000 0.269 76 T C 1.073 175.820 174.700 0.078 0.000 1.071 76 T CA 0.909 63.070 62.100 0.101 0.000 1.132 76 T CB -0.327 68.576 68.868 0.058 0.000 0.878 76 T HN 0.194 nan 8.240 nan 0.000 0.479 77 F N 1.611 121.649 119.950 0.147 0.000 2.451 77 F HA 0.005 4.550 4.527 0.031 0.000 0.299 77 F C 2.261 178.122 175.800 0.101 0.000 1.101 77 F CA 0.643 58.731 58.000 0.147 0.000 1.436 77 F CB -0.095 39.048 39.000 0.238 0.000 1.074 77 F HN 0.111 nan 8.300 nan 0.000 0.553 78 E N -0.021 120.323 120.200 0.241 0.000 2.463 78 E HA 0.090 4.457 4.350 0.029 0.000 0.193 78 E C 0.170 176.829 176.600 0.097 0.000 1.041 78 E CA 0.183 56.669 56.400 0.144 0.000 0.879 78 E CB 0.064 29.833 29.700 0.115 0.000 0.997 78 E HN 0.495 nan 8.360 nan 0.000 0.478 79 Q N 0.428 120.280 119.800 0.088 0.000 2.248 79 Q HA 0.381 4.739 4.340 0.029 0.000 0.263 79 Q C -0.030 175.997 176.000 0.045 0.000 1.007 79 Q CA -0.474 55.364 55.803 0.058 0.000 0.877 79 Q CB 1.949 30.716 28.738 0.049 0.000 1.315 79 Q HN 0.016 nan 8.270 nan 0.000 0.454 80 T N -2.531 112.043 114.554 0.033 0.000 2.930 80 T HA 0.561 4.929 4.350 0.029 0.000 0.290 80 T C 0.181 174.889 174.700 0.012 0.000 1.052 80 T CA -0.883 61.233 62.100 0.027 0.000 1.017 80 T CB 1.446 70.330 68.868 0.027 0.000 1.137 80 T HN 0.614 nan 8.240 nan 0.000 0.511 81 S N 0.152 115.858 115.700 0.009 0.000 2.608 81 S HA 0.425 4.913 4.470 0.029 0.000 0.261 81 S C 1.771 176.372 174.600 0.001 0.000 1.314 81 S CA -0.224 57.974 58.200 -0.004 0.000 0.992 81 S CB 0.087 63.286 63.200 -0.001 0.000 0.935 81 S HN 1.219 nan 8.310 nan 0.000 0.564 82 G N 0.509 109.307 108.800 -0.004 0.000 2.448 82 G HA2 -0.169 3.809 3.960 0.029 0.000 0.219 82 G HA3 -0.169 3.809 3.960 0.029 0.000 0.219 82 G C 1.458 176.362 174.900 0.007 0.000 1.127 82 G CA 0.827 45.929 45.100 0.004 0.000 0.766 82 G HN 1.071 nan 8.290 nan 0.000 0.552 83 S N -0.788 114.915 115.700 0.005 0.000 2.607 83 S HA 0.371 4.859 4.470 0.029 0.000 0.224 83 S C 1.822 176.428 174.600 0.010 0.000 0.969 83 S CA 0.941 59.146 58.200 0.007 0.000 0.927 83 S CB 0.011 63.214 63.200 0.006 0.000 0.772 83 S HN 1.489 nan 8.310 nan 0.000 0.533 84 G N -0.008 108.799 108.800 0.012 0.000 2.213 84 G HA2 -0.218 3.760 3.960 0.029 0.000 0.226 84 G HA3 -0.218 3.760 3.960 0.029 0.000 0.226 84 G C -0.003 174.907 174.900 0.018 0.000 0.992 84 G CA -0.144 44.965 45.100 0.015 0.000 0.632 84 G HN 0.608 nan 8.290 nan 0.000 0.511 85 V N 2.992 122.916 119.914 0.017 0.000 2.488 85 V HA 0.402 4.539 4.120 0.029 0.000 0.277 85 V C -1.526 174.584 176.094 0.027 0.000 1.046 85 V CA -1.310 61.002 62.300 0.021 0.000 0.986 85 V CB 1.293 33.127 31.823 0.019 0.000 0.989 85 V HN 0.103 nan 8.190 nan 0.000 0.475 86 P HA 0.008 nan 4.420 nan 0.000 0.261 86 P C 1.061 178.386 177.300 0.042 0.000 1.173 86 P CA 0.421 63.544 63.100 0.038 0.000 0.760 86 P CB 0.428 32.153 31.700 0.042 0.000 0.783 87 L N 2.420 123.676 121.223 0.055 0.000 2.079 87 L HA -0.215 4.143 4.340 0.029 0.000 0.210 87 L C 2.350 179.270 176.870 0.083 0.000 1.081 87 L CA 2.329 57.239 54.840 0.116 0.000 0.752 87 L CB -1.319 40.833 42.059 0.154 0.000 0.896 87 L HN 0.482 nan 8.230 nan 0.000 0.433 88 T N -3.784 110.757 114.554 -0.022 0.000 2.833 88 T HA -0.164 4.204 4.350 0.029 0.000 0.269 88 T C 1.677 176.346 174.700 -0.052 0.000 1.054 88 T CA 0.872 62.909 62.100 -0.105 0.000 1.135 88 T CB -0.207 68.610 68.868 -0.085 0.000 0.869 88 T HN 0.247 nan 8.240 nan 0.000 0.466 89 E N 1.326 121.523 120.200 -0.005 0.000 2.150 89 E HA 0.041 4.408 4.350 0.029 0.000 0.193 89 E C 2.273 178.872 176.600 -0.002 0.000 0.985 89 E CA 0.561 56.962 56.400 0.002 0.000 0.814 89 E CB -0.397 29.312 29.700 0.015 0.000 0.752 89 E HN 0.558 nan 8.360 nan 0.000 0.466 90 L N 0.253 121.484 121.223 0.013 0.000 2.042 90 L HA -0.206 4.151 4.340 0.029 0.000 0.210 90 L C 2.522 179.380 176.870 -0.019 0.000 1.076 90 L CA 1.063 55.916 54.840 0.023 0.000 0.749 90 L CB -0.457 41.656 42.059 0.088 0.000 0.893 90 L HN 0.124 nan 8.230 nan 0.000 0.432 91 L N -0.775 120.399 121.223 -0.082 0.000 2.095 91 L HA -0.146 4.211 4.340 0.029 0.000 0.204 91 L C 2.635 179.457 176.870 -0.079 0.000 1.080 91 L CA 0.937 55.695 54.840 -0.137 0.000 0.759 91 L CB -0.401 41.479 42.059 -0.297 0.000 0.914 91 L HN 0.163 nan 8.230 nan 0.000 0.439 92 K N 0.727 121.092 120.400 -0.059 0.000 2.032 92 K HA -0.210 4.127 4.320 0.029 0.000 0.209 92 K C 2.125 178.714 176.600 -0.019 0.000 1.048 92 K CA 1.564 57.835 56.287 -0.028 0.000 0.927 92 K CB 0.055 32.548 32.500 -0.012 0.000 0.712 92 K HN 0.127 nan 8.250 nan 0.000 0.441 93 K N 0.331 120.721 120.400 -0.015 0.000 2.152 93 K HA -0.156 4.182 4.320 0.029 0.000 0.206 93 K C 1.679 178.271 176.600 -0.015 0.000 1.048 93 K CA 1.382 57.663 56.287 -0.010 0.000 0.933 93 K CB 0.037 32.535 32.500 -0.004 0.000 0.721 93 K HN 0.102 nan 8.250 nan 0.000 0.447 94 K N -0.583 119.804 120.400 -0.022 0.000 2.487 94 K HA 0.024 4.361 4.320 0.029 0.000 0.192 94 K C 0.785 177.368 176.600 -0.029 0.000 1.027 94 K CA 0.499 56.771 56.287 -0.025 0.000 1.054 94 K CB 0.549 33.033 32.500 -0.027 0.000 0.824 94 K HN 0.333 nan 8.250 nan 0.000 0.510 95 G N 1.963 110.748 108.800 -0.026 0.000 2.153 95 G HA2 -0.269 3.708 3.960 0.029 0.000 0.252 95 G HA3 -0.269 3.708 3.960 0.029 0.000 0.252 95 G C 0.077 174.960 174.900 -0.028 0.000 0.994 95 G CA -0.067 45.019 45.100 -0.024 0.000 0.698 95 G HN 0.244 nan 8.290 nan 0.000 0.521 96 I N 1.074 121.622 120.570 -0.036 0.000 2.395 96 I HA 0.262 4.450 4.170 0.029 0.000 0.289 96 I C 0.518 176.630 176.117 -0.008 0.000 1.023 96 I CA -0.881 60.397 61.300 -0.036 0.000 1.350 96 I CB 0.883 38.846 38.000 -0.062 0.000 1.409 96 I HN -0.010 nan 8.210 nan 0.000 0.507 97 E N 6.264 126.487 120.200 0.038 0.000 2.392 97 E HA 0.269 4.636 4.350 0.029 0.000 0.264 97 E C -0.391 176.357 176.600 0.247 0.000 1.024 97 E CA 0.057 56.548 56.400 0.151 0.000 0.903 97 E CB 1.179 30.981 29.700 0.170 0.000 0.963 97 E HN 0.399 nan 8.360 nan 0.000 0.432 98 I N 1.589 122.253 120.570 0.155 0.000 2.336 98 I HA 0.339 4.526 4.170 0.029 0.000 0.292 98 I C 0.756 176.683 176.117 -0.317 0.000 0.991 98 I CA -0.399 60.876 61.300 -0.043 0.000 1.227 98 I CB 1.707 39.685 38.000 -0.037 0.000 1.366 98 I HN 0.352 nan 8.210 nan 0.000 0.466 99 G N 5.770 114.088 108.800 -0.804 0.000 2.511 99 G HA2 0.713 4.690 3.960 0.029 0.000 0.318 99 G HA3 0.713 4.690 3.960 0.029 0.000 0.318 99 G C -1.573 173.039 174.900 -0.480 0.000 1.210 99 G CA -0.451 43.815 45.100 -1.390 0.000 0.969 99 G HN 0.421 nan 8.290 nan 0.000 0.484 100 I N 0.128 120.450 120.570 -0.414 0.000 2.436 100 I HA 0.429 4.616 4.170 0.029 0.000 0.289 100 I C -0.100 175.868 176.117 -0.248 0.000 1.010 100 I CA -1.361 59.744 61.300 -0.324 0.000 1.098 100 I CB 1.800 39.304 38.000 -0.827 0.000 1.266 100 I HN 0.313 nan 8.210 nan 0.000 0.434 101 K N 7.411 127.708 120.400 -0.171 0.000 2.349 101 K HA 0.252 4.590 4.320 0.029 0.000 0.288 101 K C -0.349 176.150 176.600 -0.168 0.000 1.058 101 K CA 0.041 56.251 56.287 -0.129 0.000 0.953 101 K CB 0.623 33.062 32.500 -0.102 0.000 0.997 101 K HN 0.858 nan 8.250 nan 0.000 0.477 102 L N 2.801 123.956 121.223 -0.113 0.000 2.731 102 L HA 0.072 4.430 4.340 0.029 0.000 0.240 102 L C 0.281 176.989 176.870 -0.270 0.000 1.120 102 L CA -0.331 54.478 54.840 -0.053 0.000 0.913 102 L CB 0.198 42.390 42.059 0.221 0.000 1.213 102 L HN 0.700 nan 8.230 nan 0.000 0.515 103 D N -0.369 119.600 120.400 -0.717 0.000 2.357 103 D HA 0.004 4.662 4.640 0.029 0.000 0.242 103 D C 0.261 176.142 176.300 -0.699 0.000 1.153 103 D CA -0.183 52.961 54.000 -1.427 0.000 0.918 103 D CB 0.699 40.384 40.800 -1.859 0.000 1.181 103 D HN -0.103 nan 8.370 nan 0.000 0.435 104 K N 1.029 121.064 120.400 -0.608 0.000 2.681 104 K HA 0.383 4.721 4.320 0.029 0.000 0.211 104 K C 0.500 176.937 176.600 -0.271 0.000 1.075 104 K CA -0.208 55.894 56.287 -0.308 0.000 1.141 104 K CB 0.398 32.791 32.500 -0.179 0.000 0.896 104 K HN 0.733 nan 8.250 nan 0.000 0.470 105 G N 1.068 109.662 108.800 -0.344 0.000 2.632 105 G HA2 -0.258 3.720 3.960 0.029 0.000 0.224 105 G HA3 -0.258 3.720 3.960 0.029 0.000 0.224 105 G C -0.795 173.975 174.900 -0.218 0.000 1.341 105 G CA -0.881 44.072 45.100 -0.245 0.000 0.880 105 G HN 0.145 nan 8.290 nan 0.000 0.566 106 L N 0.288 121.427 121.223 -0.141 0.000 2.323 106 L HA 0.890 5.247 4.340 0.029 0.000 0.265 106 L C 0.627 177.465 176.870 -0.053 0.000 1.012 106 L CA -1.142 53.638 54.840 -0.100 0.000 0.820 106 L CB 1.942 43.950 42.059 -0.086 0.000 1.334 106 L HN 0.932 nan 8.230 nan 0.000 0.427 107 I N -3.325 117.231 120.570 -0.023 0.000 3.074 107 I HA 0.547 4.734 4.170 0.029 0.000 0.310 107 I C -1.094 175.044 176.117 0.034 0.000 1.153 107 I CA -1.012 60.290 61.300 0.003 0.000 0.993 107 I CB 2.059 40.067 38.000 0.014 0.000 1.237 107 I HN 0.312 nan 8.210 nan 0.000 0.443 108 D N 2.151 122.571 120.400 0.034 0.000 2.443 108 D HA 0.140 4.797 4.640 0.029 0.000 0.239 108 D C -1.351 175.025 176.300 0.127 0.000 1.136 108 D CA 1.074 55.104 54.000 0.050 0.000 0.879 108 D CB 0.606 41.411 40.800 0.009 0.000 1.195 108 D HN 0.550 nan 8.370 nan 0.000 0.443 109 Y N 1.973 122.263 120.300 -0.016 0.000 2.361 109 Y HA 0.196 4.761 4.550 0.025 0.000 0.328 109 Y C 0.512 176.412 175.900 0.000 0.000 1.044 109 Y CA -0.648 57.450 58.100 -0.004 0.000 1.085 109 Y CB 0.831 39.293 38.460 0.003 0.000 1.194 109 Y HN 0.447 nan 8.280 nan 0.000 0.438 110 K N 1.358 121.474 120.400 -0.473 0.000 1.939 110 K HA -0.282 4.055 4.320 0.029 0.000 0.165 110 K C -0.362 176.155 176.600 -0.137 0.000 1.508 110 K CA 1.617 57.699 56.287 -0.342 0.000 0.525 110 K CB -0.916 31.365 32.500 -0.366 0.000 0.615 110 K HN 0.759 nan 8.250 nan 0.000 0.888 111 E N 1.577 121.726 120.200 -0.085 0.000 2.073 111 E HA 0.478 4.845 4.350 0.029 0.000 0.269 111 E C 0.282 176.861 176.600 -0.035 0.000 0.917 111 E CA 0.722 57.083 56.400 -0.064 0.000 0.757 111 E CB 0.713 30.372 29.700 -0.067 0.000 1.111 111 E HN 0.942 nan 8.360 nan 0.000 0.410 112 K N 1.279 121.646 120.400 -0.054 0.000 3.470 112 K HA -0.163 4.174 4.320 0.029 0.000 0.305 112 K C 0.196 176.827 176.600 0.052 0.000 1.363 112 K CA 1.829 58.080 56.287 -0.060 0.000 0.927 112 K CB -2.618 29.781 32.500 -0.170 0.000 1.355 112 K HN 0.788 nan 8.250 nan 0.000 0.466 113 E N -0.684 119.575 120.200 0.098 0.000 2.334 113 E HA 0.737 5.104 4.350 0.029 0.000 0.256 113 E C -0.576 176.125 176.600 0.168 0.000 0.958 113 E CA -1.301 55.220 56.400 0.201 0.000 0.821 113 E CB 1.257 31.140 29.700 0.306 0.000 1.269 113 E HN 0.222 nan 8.360 nan 0.000 0.413 114 K N 1.071 121.572 120.400 0.168 0.000 2.469 114 K HA 0.525 4.862 4.320 0.029 0.000 0.254 114 K C -0.600 175.968 176.600 -0.053 0.000 0.939 114 K CA -0.589 55.745 56.287 0.078 0.000 0.812 114 K CB 2.000 34.539 32.500 0.065 0.000 1.301 114 K HN 0.581 nan 8.250 nan 0.000 0.433 115 I N -1.925 118.603 120.570 -0.070 0.000 2.797 115 I HA 0.536 4.724 4.170 0.029 0.000 0.307 115 I C 0.257 176.323 176.117 -0.084 0.000 1.033 115 I CA -0.794 60.411 61.300 -0.158 0.000 1.071 115 I CB 2.144 40.019 38.000 -0.208 0.000 1.255 115 I HN 0.505 nan 8.210 nan 0.000 0.445 116 S N 3.364 119.036 115.700 -0.047 0.000 2.616 116 S HA 0.789 5.276 4.470 0.029 0.000 0.277 116 S C -0.116 174.555 174.600 0.119 0.000 1.234 116 S CA -0.516 57.678 58.200 -0.010 0.000 1.028 116 S CB 1.685 64.908 63.200 0.038 0.000 0.988 116 S HN 0.953 nan 8.310 nan 0.000 0.522 117 V N -2.212 117.704 119.914 0.002 0.000 3.102 117 V HA 0.986 5.123 4.120 0.029 0.000 0.312 117 V C 0.598 176.716 176.094 0.040 0.000 1.135 117 V CA -0.257 62.099 62.300 0.093 0.000 1.022 117 V CB 0.877 32.711 31.823 0.017 0.000 1.056 117 V HN 1.729 nan 8.190 nan 0.000 0.436 118 G N 0.745 109.679 108.800 0.223 0.000 2.234 118 G HA2 -0.139 3.839 3.960 0.029 0.000 0.153 118 G HA3 -0.139 3.839 3.960 0.029 0.000 0.153 118 G C 0.239 175.393 174.900 0.423 0.000 1.013 118 G CA 0.054 45.293 45.100 0.230 0.000 0.712 118 G HN 0.889 nan 8.290 nan 0.000 0.491 119 L N 0.155 121.612 121.223 0.390 0.000 2.217 119 L HA 0.092 4.450 4.340 0.029 0.000 0.211 119 L C 2.608 179.559 176.870 0.134 0.000 1.107 119 L CA 1.534 56.501 54.840 0.212 0.000 0.783 119 L CB -0.167 41.931 42.059 0.066 0.000 0.919 119 L HN 0.204 nan 8.230 nan 0.000 0.442 120 E N 0.371 120.642 120.200 0.118 0.000 2.150 120 E HA -0.194 4.174 4.350 0.029 0.000 0.193 120 E C 1.011 177.654 176.600 0.072 0.000 0.985 120 E CA 1.308 57.754 56.400 0.077 0.000 0.814 120 E CB -0.127 29.612 29.700 0.064 0.000 0.752 120 E HN 0.562 nan 8.360 nan 0.000 0.466 121 D N -0.495 119.959 120.400 0.090 0.000 2.462 121 D HA -0.002 4.656 4.640 0.029 0.000 0.221 121 D C 1.335 177.698 176.300 0.106 0.000 1.173 121 D CA -0.279 53.769 54.000 0.079 0.000 0.831 121 D CB -0.127 40.711 40.800 0.064 0.000 1.001 121 D HN 0.088 nan 8.370 nan 0.000 0.499 122 L N 0.985 122.291 121.223 0.138 0.000 2.046 122 L HA -0.078 4.280 4.340 0.029 0.000 0.208 122 L C 1.615 178.561 176.870 0.126 0.000 1.077 122 L CA 1.997 56.945 54.840 0.180 0.000 0.747 122 L CB -0.656 41.538 42.059 0.225 0.000 0.896 122 L HN 0.000 nan 8.230 nan 0.000 0.432 123 D N -1.040 119.410 120.400 0.082 0.000 2.097 123 D HA -0.214 4.444 4.640 0.029 0.000 0.195 123 D C 2.219 178.551 176.300 0.054 0.000 0.989 123 D CA 1.542 55.575 54.000 0.056 0.000 0.827 123 D CB -0.111 40.708 40.800 0.032 0.000 0.966 123 D HN 0.411 nan 8.370 nan 0.000 0.456 124 L N -0.038 121.214 121.223 0.049 0.000 2.042 124 L HA -0.160 4.197 4.340 0.029 0.000 0.210 124 L C 2.739 179.635 176.870 0.042 0.000 1.076 124 L CA 1.273 56.134 54.840 0.034 0.000 0.749 124 L CB -0.376 41.699 42.059 0.027 0.000 0.893 124 L HN 0.051 nan 8.230 nan 0.000 0.432 125 R N -1.162 119.388 120.500 0.082 0.000 2.096 125 R HA -0.139 4.218 4.340 0.029 0.000 0.235 125 R C 2.380 178.795 176.300 0.193 0.000 1.127 125 R CA 1.552 57.730 56.100 0.130 0.000 0.968 125 R CB -0.738 29.681 30.300 0.198 0.000 0.861 125 R HN 0.412 nan 8.270 nan 0.000 0.440 126 C N 0.893 120.291 119.300 0.163 0.000 2.411 126 C HA -0.086 4.391 4.460 0.029 0.000 0.279 126 C C 1.987 177.043 174.990 0.110 0.000 1.288 126 C CA 0.819 59.929 59.018 0.153 0.000 1.764 126 C CB -0.571 27.225 27.740 0.094 0.000 1.974 126 C HN 0.427 nan 8.230 nan 0.000 0.498 127 K N 0.637 121.072 120.400 0.057 0.000 2.487 127 K HA 0.024 4.362 4.320 0.029 0.000 0.192 127 K C 0.866 177.444 176.600 -0.037 0.000 1.027 127 K CA -0.059 56.238 56.287 0.016 0.000 1.054 127 K CB 0.049 32.553 32.500 0.008 0.000 0.824 127 K HN 0.354 nan 8.250 nan 0.000 0.510 128 S N 0.833 116.476 115.700 -0.095 0.000 2.562 128 S HA -0.021 4.467 4.470 0.029 0.000 0.281 128 S C 1.392 175.842 174.600 -0.249 0.000 1.333 128 S CA -0.294 57.760 58.200 -0.243 0.000 1.052 128 S CB 0.913 63.810 63.200 -0.505 0.000 0.884 128 S HN 0.369 nan 8.310 nan 0.000 0.506 129 S N 4.777 120.358 115.700 -0.198 0.000 2.399 129 S HA -0.102 4.386 4.470 0.029 0.000 0.231 129 S C 2.145 176.640 174.600 -0.174 0.000 1.022 129 S CA 0.891 59.010 58.200 -0.135 0.000 0.983 129 S CB -1.061 62.086 63.200 -0.088 0.000 0.803 129 S HN 1.032 nan 8.310 nan 0.000 0.480 130 A N 1.560 124.181 122.820 -0.332 0.000 1.927 130 A HA -0.060 4.278 4.320 0.029 0.000 0.220 130 A C 1.512 178.920 177.584 -0.293 0.000 1.185 130 A CA 1.672 53.484 52.037 -0.375 0.000 0.639 130 A CB -0.945 17.627 19.000 -0.713 0.000 0.820 130 A HN 0.610 nan 8.150 nan 0.000 0.451 131 F N 0.156 119.924 119.950 -0.303 0.000 2.639 131 F HA 0.180 4.724 4.527 0.027 0.000 0.300 131 F C 1.761 177.474 175.800 -0.144 0.000 1.109 131 F CA -0.173 57.565 58.000 -0.436 0.000 1.335 131 F CB -0.497 38.212 39.000 -0.484 0.000 1.014 131 F HN 0.444 nan 8.300 nan 0.000 0.537 132 K N -0.248 120.193 120.400 0.067 0.000 2.211 132 K HA -0.162 4.176 4.320 0.029 0.000 0.204 132 K C 0.636 177.293 176.600 0.095 0.000 1.047 132 K CA 1.900 58.226 56.287 0.065 0.000 0.935 132 K CB -0.215 32.306 32.500 0.035 0.000 0.728 132 K HN 0.088 nan 8.250 nan 0.000 0.452 133 D N 1.182 121.672 120.400 0.149 0.000 2.355 133 D HA 0.078 4.735 4.640 0.029 0.000 0.218 133 D C 0.255 176.644 176.300 0.149 0.000 1.004 133 D CA 0.413 54.498 54.000 0.143 0.000 0.880 133 D CB 0.280 41.175 40.800 0.157 0.000 0.911 133 D HN 0.400 nan 8.370 nan 0.000 0.528 134 A N 0.741 123.662 122.820 0.168 0.000 2.425 134 A HA 0.316 4.653 4.320 0.029 0.000 0.249 134 A C 1.294 178.918 177.584 0.067 0.000 1.084 134 A CA 0.037 52.134 52.037 0.100 0.000 0.781 134 A CB 0.400 19.410 19.000 0.016 0.000 1.019 134 A HN 0.156 nan 8.150 nan 0.000 0.490 135 T N -1.285 113.324 114.554 0.093 0.000 3.003 135 T HA 0.461 4.828 4.350 0.029 0.000 0.261 135 T C -0.001 174.841 174.700 0.237 0.000 1.003 135 T CA 0.417 62.603 62.100 0.144 0.000 0.917 135 T CB -0.631 68.332 68.868 0.159 0.000 1.084 135 T HN 1.070 nan 8.240 nan 0.000 0.522 136 F N 0.024 119.979 119.950 0.008 0.000 2.685 136 F HA 0.926 5.469 4.527 0.028 0.000 0.315 136 F C -1.195 174.621 175.800 0.027 0.000 1.126 136 F CA -1.714 56.290 58.000 0.007 0.000 0.950 136 F CB 1.050 40.048 39.000 -0.003 0.000 1.360 136 F HN 0.118 nan 8.300 nan 0.000 0.469 137 A N 1.375 124.284 122.820 0.149 0.000 2.569 137 A HA 0.808 5.146 4.320 0.029 0.000 0.290 137 A C -1.805 175.948 177.584 0.282 0.000 1.136 137 A CA -0.963 51.127 52.037 0.088 0.000 0.710 137 A CB 2.245 21.356 19.000 0.186 0.000 1.303 137 A HN 0.890 nan 8.150 nan 0.000 0.413 138 K N 0.459 120.990 120.400 0.218 0.000 2.464 138 K HA 0.455 4.793 4.320 0.029 0.000 0.253 138 K C -2.227 174.398 176.600 0.042 0.000 0.933 138 K CA -0.447 55.956 56.287 0.194 0.000 0.801 138 K CB 1.954 34.515 32.500 0.102 0.000 1.271 138 K HN 0.744 nan 8.250 nan 0.000 0.430 139 W N 5.228 126.301 121.300 -0.379 0.000 3.042 139 W HA 0.365 5.048 4.660 0.038 0.000 0.337 139 W C -1.570 174.741 176.519 -0.347 0.000 1.086 139 W CA -0.587 56.392 57.345 -0.610 0.000 1.236 139 W CB 1.501 30.071 29.460 -1.483 0.000 1.381 139 W HN 0.641 nan 8.180 nan 0.000 0.472 140 R N 3.881 124.272 120.500 -0.182 0.000 2.338 140 R HA 0.575 4.932 4.340 0.029 0.000 0.317 140 R C -0.721 175.515 176.300 -0.107 0.000 0.968 140 R CA -0.037 56.002 56.100 -0.103 0.000 0.849 140 R CB 1.503 31.712 30.300 -0.153 0.000 1.128 140 R HN 0.366 nan 8.270 nan 0.000 0.448 141 S N 3.346 119.013 115.700 -0.055 0.000 2.638 141 S HA 0.538 5.025 4.470 0.029 0.000 0.298 141 S C -1.353 173.061 174.600 -0.310 0.000 1.111 141 S CA -0.679 57.395 58.200 -0.210 0.000 1.027 141 S CB 1.566 64.599 63.200 -0.278 0.000 1.064 141 S HN 0.487 nan 8.310 nan 0.000 0.525 142 L N 2.126 123.081 121.223 -0.446 0.000 2.410 142 L HA 0.629 4.986 4.340 0.029 0.000 0.270 142 L C -2.014 174.571 176.870 -0.475 0.000 0.983 142 L CA -0.353 54.246 54.840 -0.401 0.000 0.822 142 L CB 0.967 42.785 42.059 -0.403 0.000 1.285 142 L HN 0.550 nan 8.230 nan 0.000 0.409 143 F N 4.988 124.933 119.950 -0.009 0.000 2.332 143 F HA 0.438 4.981 4.527 0.026 0.000 0.368 143 F C -0.397 175.502 175.800 0.165 0.000 1.110 143 F CA -0.423 57.632 58.000 0.092 0.000 1.087 143 F CB 0.547 39.616 39.000 0.116 0.000 1.235 143 F HN 0.326 nan 8.300 nan 0.000 0.470 144 Y N 2.355 122.827 120.300 0.287 0.000 2.397 144 Y HA 0.291 4.857 4.550 0.027 0.000 0.335 144 Y C -0.206 175.796 175.900 0.170 0.000 1.213 144 Y CA 0.197 58.449 58.100 0.254 0.000 1.391 144 Y CB 0.533 39.099 38.460 0.176 0.000 1.293 144 Y HN 0.322 nan 8.280 nan 0.000 0.557 145 F N 2.394 122.268 119.950 -0.126 0.000 2.467 145 F HA 0.513 5.057 4.527 0.030 0.000 0.336 145 F C -0.869 174.713 175.800 -0.363 0.000 1.123 145 F CA -1.207 56.679 58.000 -0.189 0.000 0.964 145 F CB 0.827 39.648 39.000 -0.298 0.000 1.136 145 F HN 0.365 nan 8.300 nan 0.000 0.447 146 Y N 0.025 120.478 120.300 0.255 0.000 2.900 146 Y HA 0.197 4.764 4.550 0.028 0.000 0.318 146 Y C 0.907 176.885 175.900 0.130 0.000 1.457 146 Y CA -1.146 57.079 58.100 0.208 0.000 1.082 146 Y CB 0.091 38.645 38.460 0.157 0.000 1.419 146 Y HN 0.283 nan 8.280 nan 0.000 0.459 147 D N 0.485 121.064 120.400 0.299 0.000 2.205 147 D HA -0.134 4.523 4.640 0.029 0.000 0.190 147 D C 1.524 177.894 176.300 0.115 0.000 1.002 147 D CA 2.287 56.391 54.000 0.174 0.000 0.848 147 D CB -0.604 40.272 40.800 0.128 0.000 0.975 147 D HN 0.730 nan 8.370 nan 0.000 0.449 148 G N -0.545 108.312 108.800 0.094 0.000 3.959 148 G HA2 0.443 4.420 3.960 0.029 0.000 0.298 148 G HA3 0.443 4.420 3.960 0.029 0.000 0.298 148 G C 0.112 175.027 174.900 0.024 0.000 1.211 148 G CA -0.199 44.928 45.100 0.046 0.000 1.001 148 G HN 0.150 nan 8.290 nan 0.000 0.561 149 I N 0.054 120.631 120.570 0.013 0.000 2.619 149 I HA 0.314 4.502 4.170 0.029 0.000 0.292 149 I C -2.560 173.355 176.117 -0.337 0.000 1.100 149 I CA -2.623 58.660 61.300 -0.027 0.000 1.043 149 I CB 3.522 41.629 38.000 0.177 0.000 1.239 149 I HN -0.133 nan 8.210 nan 0.000 0.420 150 P HA 0.074 nan 4.420 nan 0.000 0.271 150 P C -0.577 176.664 177.300 -0.098 0.000 1.216 150 P CA -0.235 62.746 63.100 -0.198 0.000 0.771 150 P CB 0.587 32.108 31.700 -0.299 0.000 0.864 151 S N 1.243 116.960 115.700 0.029 0.000 2.603 151 S HA 0.130 4.617 4.470 0.029 0.000 0.268 151 S C 1.332 175.955 174.600 0.037 0.000 1.317 151 S CA -0.249 57.975 58.200 0.040 0.000 1.012 151 S CB 0.961 64.214 63.200 0.088 0.000 0.926 151 S HN 0.391 nan 8.310 nan 0.000 0.539 152 E N 1.158 121.371 120.200 0.022 0.000 2.118 152 E HA -0.184 4.184 4.350 0.029 0.000 0.195 152 E C 1.124 177.762 176.600 0.064 0.000 0.992 152 E CA 1.970 58.382 56.400 0.020 0.000 0.804 152 E CB -0.407 29.301 29.700 0.014 0.000 0.741 152 E HN 0.741 nan 8.360 nan 0.000 0.458 153 D N -0.407 120.060 120.400 0.112 0.000 2.104 153 D HA -0.186 4.471 4.640 0.029 0.000 0.194 153 D C 2.039 178.459 176.300 0.201 0.000 0.994 153 D CA 1.402 55.511 54.000 0.183 0.000 0.830 153 D CB -0.819 40.128 40.800 0.244 0.000 0.959 153 D HN 0.330 nan 8.370 nan 0.000 0.452 154 C N 0.510 119.965 119.300 0.257 0.000 2.446 154 C HA -0.044 4.433 4.460 0.029 0.000 0.277 154 C C 2.833 177.901 174.990 0.130 0.000 1.275 154 C CA 0.068 59.159 59.018 0.120 0.000 1.727 154 C CB -1.214 26.693 27.740 0.278 0.000 2.010 154 C HN 0.238 nan 8.230 nan 0.000 0.486 155 I N 1.499 122.150 120.570 0.134 0.000 2.163 155 I HA -0.196 3.991 4.170 0.029 0.000 0.243 155 I C 2.285 178.409 176.117 0.011 0.000 1.085 155 I CA 1.725 63.064 61.300 0.065 0.000 1.347 155 I CB -0.703 37.230 38.000 -0.112 0.000 1.044 155 I HN 0.420 nan 8.210 nan 0.000 0.408 156 N N 0.520 119.209 118.700 -0.019 0.000 2.120 156 N HA -0.226 4.532 4.740 0.029 0.000 0.188 156 N C 1.842 177.144 175.510 -0.347 0.000 1.024 156 N CA 1.374 54.359 53.050 -0.108 0.000 0.852 156 N CB -0.330 38.187 38.487 0.049 0.000 1.003 156 N HN 0.330 nan 8.380 nan 0.000 0.424 157 E N 1.188 121.248 120.200 -0.233 0.000 2.047 157 E HA -0.009 4.359 4.350 0.029 0.000 0.191 157 E C 1.512 177.924 176.600 -0.313 0.000 0.987 157 E CA 1.062 57.281 56.400 -0.301 0.000 0.799 157 E CB -0.246 29.220 29.700 -0.390 0.000 0.752 157 E HN 0.259 nan 8.360 nan 0.000 0.449 158 N N -0.310 118.247 118.700 -0.240 0.000 2.166 158 N HA -0.149 4.608 4.740 0.029 0.000 0.186 158 N C 1.823 177.248 175.510 -0.140 0.000 1.019 158 N CA 1.431 54.382 53.050 -0.164 0.000 0.856 158 N CB -0.427 37.978 38.487 -0.137 0.000 0.993 158 N HN 0.287 nan 8.380 nan 0.000 0.426 159 C N -0.062 119.132 119.300 -0.176 0.000 2.440 159 C HA -0.016 4.462 4.460 0.029 0.000 0.278 159 C C 3.131 177.866 174.990 -0.425 0.000 1.295 159 C CA 0.556 59.444 59.018 -0.216 0.000 1.738 159 C CB -1.014 26.647 27.740 -0.133 0.000 1.987 159 C HN 0.472 nan 8.230 nan 0.000 0.492 160 S N 0.640 115.855 115.700 -0.808 0.000 2.356 160 S HA -0.100 4.387 4.470 0.029 0.000 0.223 160 S C 1.670 176.109 174.600 -0.269 0.000 1.032 160 S CA 1.500 59.327 58.200 -0.622 0.000 1.005 160 S CB -0.312 62.532 63.200 -0.593 0.000 0.867 160 S HN 0.576 nan 8.310 nan 0.000 0.449 161 I N 1.260 121.674 120.570 -0.260 0.000 2.179 161 I HA -0.191 3.997 4.170 0.029 0.000 0.242 161 I C 2.284 178.184 176.117 -0.361 0.000 1.088 161 I CA 1.150 62.301 61.300 -0.247 0.000 1.357 161 I CB -0.380 37.527 38.000 -0.155 0.000 1.051 161 I HN 0.306 nan 8.210 nan 0.000 0.409 162 L N 0.419 121.477 121.223 -0.275 0.000 2.042 162 L HA -0.231 4.127 4.340 0.029 0.000 0.210 162 L C 2.800 179.631 176.870 -0.065 0.000 1.076 162 L CA 1.470 56.185 54.840 -0.209 0.000 0.749 162 L CB -0.706 41.320 42.059 -0.056 0.000 0.893 162 L HN 0.262 nan 8.230 nan 0.000 0.432 163 A N -0.230 122.555 122.820 -0.059 0.000 1.930 163 A HA -0.185 4.152 4.320 0.029 0.000 0.217 163 A C 2.319 179.873 177.584 -0.050 0.000 1.175 163 A CA 1.463 53.497 52.037 -0.006 0.000 0.627 163 A CB -0.267 18.786 19.000 0.089 0.000 0.815 163 A HN 0.308 nan 8.150 nan 0.000 0.443 164 K N -1.488 118.856 120.400 -0.093 0.000 2.057 164 K HA -0.133 4.204 4.320 0.029 0.000 0.206 164 K C 1.963 178.470 176.600 -0.156 0.000 1.050 164 K CA 1.592 57.817 56.287 -0.104 0.000 0.935 164 K CB -0.395 32.040 32.500 -0.108 0.000 0.715 164 K HN 0.684 nan 8.250 nan 0.000 0.439 165 Y N 1.306 121.352 120.300 -0.423 0.000 2.165 165 Y HA -0.237 4.326 4.550 0.023 0.000 0.286 165 Y C 2.096 177.862 175.900 -0.224 0.000 1.155 165 Y CA 1.361 59.175 58.100 -0.477 0.000 1.164 165 Y CB -0.428 37.439 38.460 -0.987 0.000 0.978 165 Y HN 0.007 nan 8.280 nan 0.000 0.513 166 A N 0.579 123.114 122.820 -0.475 0.000 1.877 166 A HA -0.192 4.145 4.320 0.029 0.000 0.216 166 A C 2.245 179.652 177.584 -0.295 0.000 1.186 166 A CA 1.937 53.680 52.037 -0.489 0.000 0.620 166 A CB -1.220 17.674 19.000 -0.175 0.000 0.822 166 A HN 0.599 nan 8.150 nan 0.000 0.443 167 I N -0.161 120.309 120.570 -0.168 0.000 2.315 167 I HA -0.162 4.025 4.170 0.029 0.000 0.248 167 I C 2.113 178.173 176.117 -0.095 0.000 1.117 167 I CA 1.078 62.324 61.300 -0.090 0.000 1.404 167 I CB -0.199 37.777 38.000 -0.040 0.000 1.071 167 I HN 0.370 nan 8.210 nan 0.000 0.419 168 I N -0.715 119.781 120.570 -0.124 0.000 2.226 168 I HA -0.371 3.816 4.170 0.029 0.000 0.245 168 I C 2.600 178.663 176.117 -0.090 0.000 1.100 168 I CA 1.193 62.442 61.300 -0.085 0.000 1.374 168 I CB -0.551 37.413 38.000 -0.060 0.000 1.057 168 I HN 0.308 nan 8.210 nan 0.000 0.413 169 C N 0.357 119.540 119.300 -0.195 0.000 2.393 169 C HA -0.222 4.255 4.460 0.029 0.000 0.276 169 C C 2.875 177.825 174.990 -0.067 0.000 1.215 169 C CA 1.083 60.002 59.018 -0.166 0.000 1.743 169 C CB -1.165 26.366 27.740 -0.349 0.000 2.044 169 C HN 0.519 nan 8.230 nan 0.000 0.464 170 Q N 0.280 120.042 119.800 -0.063 0.000 2.084 170 Q HA -0.191 4.167 4.340 0.029 0.000 0.202 170 Q C 2.209 178.300 176.000 0.152 0.000 0.978 170 Q CA 1.363 57.188 55.803 0.038 0.000 0.844 170 Q CB -0.209 28.558 28.738 0.048 0.000 0.898 170 Q HN 0.676 nan 8.270 nan 0.000 0.426 171 K N 0.410 120.850 120.400 0.067 0.000 2.280 171 K HA -0.055 4.282 4.320 0.029 0.000 0.202 171 K C 1.168 177.814 176.600 0.077 0.000 1.047 171 K CA 0.657 56.967 56.287 0.038 0.000 0.942 171 K CB 0.051 32.537 32.500 -0.024 0.000 0.739 171 K HN 0.194 nan 8.250 nan 0.000 0.457 172 N N 0.071 118.817 118.700 0.077 0.000 2.268 172 N HA 0.011 4.768 4.740 0.029 0.000 0.204 172 N C 0.473 176.041 175.510 0.097 0.000 1.124 172 N CA 0.660 53.758 53.050 0.080 0.000 0.838 172 N CB 1.255 39.770 38.487 0.047 0.000 0.994 172 N HN 0.321 nan 8.380 nan 0.000 0.489 173 G N 1.044 109.918 108.800 0.122 0.000 2.147 173 G HA2 -0.253 3.724 3.960 0.029 0.000 0.244 173 G HA3 -0.253 3.724 3.960 0.029 0.000 0.244 173 G C -0.189 174.691 174.900 -0.033 0.000 1.005 173 G CA -0.030 45.053 45.100 -0.029 0.000 0.713 173 G HN 0.252 nan 8.290 nan 0.000 0.515 174 L N 0.166 121.388 121.223 -0.001 0.000 2.329 174 L HA 0.608 4.965 4.340 0.029 0.000 0.279 174 L C 0.649 177.529 176.870 0.016 0.000 1.014 174 L CA -1.378 53.473 54.840 0.019 0.000 0.814 174 L CB 2.149 44.219 42.059 0.018 0.000 1.257 174 L HN -0.093 nan 8.230 nan 0.000 0.424 175 V N 4.726 124.681 119.914 0.069 0.000 2.439 175 V HA 0.165 4.302 4.120 0.029 0.000 0.271 175 V C -1.885 174.265 176.094 0.093 0.000 1.040 175 V CA -1.157 61.182 62.300 0.066 0.000 1.002 175 V CB 0.755 32.617 31.823 0.066 0.000 1.000 175 V HN 0.566 nan 8.190 nan 0.000 0.477 176 P HA 0.354 nan 4.420 nan 0.000 0.286 176 P C -0.584 176.811 177.300 0.159 0.000 1.269 176 P CA -0.247 62.866 63.100 0.023 0.000 0.787 176 P CB 0.980 32.503 31.700 -0.295 0.000 0.920 177 I N 3.936 124.684 120.570 0.297 0.000 2.325 177 I HA 0.171 4.358 4.170 0.029 0.000 0.291 177 I C 0.714 177.019 176.117 0.315 0.000 1.019 177 I CA -0.954 60.483 61.300 0.229 0.000 1.302 177 I CB 1.359 39.484 38.000 0.208 0.000 1.401 177 I HN 0.145 nan 8.210 nan 0.000 0.485 178 V N 2.891 122.934 119.914 0.216 0.000 2.394 178 V HA 0.477 4.614 4.120 0.029 0.000 0.282 178 V C -0.137 176.013 176.094 0.094 0.000 1.031 178 V CA -0.510 61.902 62.300 0.187 0.000 0.881 178 V CB 1.427 33.343 31.823 0.154 0.000 0.982 178 V HN 0.871 nan 8.190 nan 0.000 0.451 179 E N 6.887 127.140 120.200 0.089 0.000 2.346 179 E HA 0.422 4.790 4.350 0.029 0.000 0.239 179 E C -2.663 173.985 176.600 0.080 0.000 0.943 179 E CA -2.181 54.258 56.400 0.066 0.000 0.751 179 E CB 1.978 31.708 29.700 0.050 0.000 1.241 179 E HN 0.685 nan 8.360 nan 0.000 0.423 180 P HA 0.128 nan 4.420 nan 0.000 0.232 180 P C -0.617 176.841 177.300 0.264 0.000 1.814 180 P CA -0.169 63.073 63.100 0.236 0.000 1.085 180 P CB 0.031 31.893 31.700 0.271 0.000 1.901 181 E N 2.003 122.304 120.200 0.167 0.000 2.344 181 E HA 0.173 4.541 4.350 0.029 0.000 0.270 181 E C -0.705 176.058 176.600 0.272 0.000 1.021 181 E CA -0.522 55.980 56.400 0.169 0.000 0.887 181 E CB 0.786 30.536 29.700 0.085 0.000 0.997 181 E HN 0.053 nan 8.360 nan 0.000 0.429 182 V N 6.517 126.584 119.914 0.255 0.000 2.368 182 V HA 0.083 4.221 4.120 0.029 0.000 0.266 182 V C -0.037 176.169 176.094 0.186 0.000 1.045 182 V CA -0.489 61.962 62.300 0.251 0.000 0.899 182 V CB 0.128 32.011 31.823 0.101 0.000 1.006 182 V HN 0.594 nan 8.190 nan 0.000 0.470 183 F N 5.260 125.190 119.950 -0.033 0.000 2.578 183 F HA 0.136 4.681 4.527 0.031 0.000 0.381 183 F C 0.805 176.574 175.800 -0.051 0.000 1.069 183 F CA -0.559 57.366 58.000 -0.125 0.000 1.231 183 F CB 0.946 39.741 39.000 -0.343 0.000 1.086 183 F HN 0.412 nan 8.300 nan 0.000 0.564 184 L N 4.042 125.098 121.223 -0.280 0.000 2.156 184 L HA -0.004 4.353 4.340 0.029 0.000 0.208 184 L C 0.859 177.462 176.870 -0.445 0.000 1.095 184 L CA 1.315 55.978 54.840 -0.295 0.000 0.770 184 L CB -0.657 41.183 42.059 -0.364 0.000 0.914 184 L HN 0.417 nan 8.230 nan 0.000 0.439 185 E N 1.386 121.037 120.200 -0.914 0.000 2.159 185 E HA 0.513 4.881 4.350 0.029 0.000 0.272 185 E C 0.287 176.695 176.600 -0.319 0.000 1.138 185 E CA 0.481 56.480 56.400 -0.668 0.000 0.915 185 E CB -0.167 29.004 29.700 -0.883 0.000 1.028 185 E HN 0.376 nan 8.360 nan 0.000 0.423 186 G N 1.914 110.628 108.800 -0.144 0.000 2.328 186 G HA2 0.145 4.123 3.960 0.029 0.000 0.295 186 G HA3 0.145 4.123 3.960 0.029 0.000 0.295 186 G C -1.758 173.097 174.900 -0.076 0.000 1.413 186 G CA -0.883 44.245 45.100 0.046 0.000 0.817 186 G HN 0.285 nan 8.290 nan 0.000 0.546 187 D N 0.140 120.594 120.400 0.089 0.000 2.472 187 D HA 0.594 5.252 4.640 0.029 0.000 0.234 187 D C -0.926 175.464 176.300 0.151 0.000 1.088 187 D CA -0.286 53.726 54.000 0.019 0.000 0.882 187 D CB 0.186 41.044 40.800 0.097 0.000 1.037 187 D HN 0.521 nan 8.370 nan 0.000 0.520 188 Y N 0.057 120.381 120.300 0.041 0.000 2.581 188 Y HA 0.530 5.098 4.550 0.031 0.000 0.337 188 Y C -0.158 175.766 175.900 0.040 0.000 1.108 188 Y CA -1.439 56.708 58.100 0.079 0.000 1.033 188 Y CB 0.287 38.831 38.460 0.140 0.000 1.318 188 Y HN 0.077 nan 8.280 nan 0.000 0.459 189 S N 2.112 117.934 115.700 0.204 0.000 2.614 189 S HA 0.186 4.674 4.470 0.029 0.000 0.265 189 S C 0.896 175.598 174.600 0.170 0.000 1.303 189 S CA -0.334 57.940 58.200 0.123 0.000 1.000 189 S CB 1.220 64.501 63.200 0.136 0.000 0.935 189 S HN 1.065 nan 8.310 nan 0.000 0.551 190 M N 0.847 120.494 119.600 0.079 0.000 2.229 190 M HA -0.054 4.443 4.480 0.029 0.000 0.264 190 M C 2.190 178.628 176.300 0.230 0.000 1.063 190 M CA 1.674 57.005 55.300 0.051 0.000 1.114 190 M CB -0.333 32.159 32.600 -0.179 0.000 1.387 190 M HN 0.922 nan 8.290 nan 0.000 0.420 191 K N -0.089 120.465 120.400 0.257 0.000 2.057 191 K HA -0.252 4.085 4.320 0.029 0.000 0.207 191 K C 2.054 178.854 176.600 0.333 0.000 1.049 191 K CA 1.726 58.218 56.287 0.342 0.000 0.931 191 K CB -0.149 32.502 32.500 0.251 0.000 0.714 191 K HN 0.188 nan 8.250 nan 0.000 0.440 192 R N 0.731 121.402 120.500 0.284 0.000 2.081 192 R HA -0.075 4.283 4.340 0.029 0.000 0.235 192 R C 2.324 178.808 176.300 0.307 0.000 1.131 192 R CA 2.091 58.363 56.100 0.285 0.000 0.960 192 R CB -0.903 29.591 30.300 0.323 0.000 0.856 192 R HN 0.248 nan 8.270 nan 0.000 0.436 193 S N -0.805 115.074 115.700 0.299 0.000 2.370 193 S HA -0.226 4.262 4.470 0.029 0.000 0.226 193 S C 1.864 176.599 174.600 0.225 0.000 1.033 193 S CA 1.310 59.618 58.200 0.179 0.000 1.011 193 S CB -0.633 62.654 63.200 0.144 0.000 0.852 193 S HN 0.574 nan 8.310 nan 0.000 0.457 194 Y N 2.003 122.406 120.300 0.172 0.000 2.128 194 Y HA -0.109 4.459 4.550 0.031 0.000 0.284 194 Y C 2.154 178.110 175.900 0.092 0.000 1.154 194 Y CA 2.318 60.512 58.100 0.157 0.000 1.149 194 Y CB -0.638 37.957 38.460 0.224 0.000 0.976 194 Y HN 0.422 nan 8.280 nan 0.000 0.505 195 E N -0.769 119.443 120.200 0.020 0.000 2.072 195 E HA -0.153 4.214 4.350 0.029 0.000 0.191 195 E C 2.246 178.782 176.600 -0.106 0.000 0.985 195 E CA 1.537 57.868 56.400 -0.114 0.000 0.801 195 E CB -0.248 29.476 29.700 0.041 0.000 0.750 195 E HN 0.343 nan 8.360 nan 0.000 0.452 196 V N 1.294 121.205 119.914 -0.005 0.000 2.427 196 V HA -0.227 3.910 4.120 0.029 0.000 0.248 196 V C 2.279 178.328 176.094 -0.074 0.000 1.051 196 V CA 1.994 64.270 62.300 -0.040 0.000 1.048 196 V CB -0.702 31.133 31.823 0.019 0.000 0.666 196 V HN 0.321 nan 8.190 nan 0.000 0.456 197 T N -0.241 114.294 114.554 -0.032 0.000 2.720 197 T HA -0.217 4.150 4.350 0.029 0.000 0.268 197 T C 2.081 176.708 174.700 -0.122 0.000 1.037 197 T CA 1.585 63.652 62.100 -0.055 0.000 1.144 197 T CB -0.248 68.625 68.868 0.008 0.000 0.864 197 T HN 0.435 nan 8.240 nan 0.000 0.444 198 R N 0.741 121.121 120.500 -0.200 0.000 2.096 198 R HA -0.066 4.291 4.340 0.029 0.000 0.235 198 R C 2.770 178.984 176.300 -0.144 0.000 1.127 198 R CA 1.277 57.255 56.100 -0.203 0.000 0.968 198 R CB -0.223 29.887 30.300 -0.317 0.000 0.861 198 R HN 0.540 nan 8.270 nan 0.000 0.440 199 Q N 0.299 120.012 119.800 -0.145 0.000 2.050 199 Q HA -0.149 4.208 4.340 0.029 0.000 0.202 199 Q C 2.184 178.102 176.000 -0.137 0.000 0.980 199 Q CA 1.427 57.153 55.803 -0.128 0.000 0.840 199 Q CB -0.101 28.554 28.738 -0.138 0.000 0.898 199 Q HN 0.368 nan 8.270 nan 0.000 0.424 200 I N 0.383 120.842 120.570 -0.186 0.000 2.202 200 I HA -0.277 3.911 4.170 0.029 0.000 0.242 200 I C 2.162 178.212 176.117 -0.111 0.000 1.091 200 I CA 1.031 62.195 61.300 -0.226 0.000 1.368 200 I CB -0.159 37.621 38.000 -0.365 0.000 1.058 200 I HN 0.184 nan 8.210 nan 0.000 0.410 201 L N 0.226 121.393 121.223 -0.092 0.000 2.056 201 L HA -0.171 4.186 4.340 0.029 0.000 0.207 201 L C 2.827 179.669 176.870 -0.047 0.000 1.078 201 L CA 1.601 56.403 54.840 -0.064 0.000 0.749 201 L CB -0.734 41.279 42.059 -0.077 0.000 0.901 201 L HN 0.366 nan 8.230 nan 0.000 0.433 202 S N -1.372 114.297 115.700 -0.052 0.000 2.382 202 S HA -0.172 4.315 4.470 0.029 0.000 0.228 202 S C 1.909 176.501 174.600 -0.013 0.000 1.027 202 S CA 1.663 59.843 58.200 -0.033 0.000 0.991 202 S CB -0.730 62.446 63.200 -0.041 0.000 0.823 202 S HN 0.352 nan 8.310 nan 0.000 0.469 203 T N 2.653 117.201 114.554 -0.009 0.000 2.857 203 T HA 0.103 4.470 4.350 0.029 0.000 0.266 203 T C 1.659 176.436 174.700 0.129 0.000 1.048 203 T CA 1.129 63.258 62.100 0.049 0.000 1.139 203 T CB -0.529 68.372 68.868 0.054 0.000 0.874 203 T HN 0.309 nan 8.240 nan 0.000 0.455 204 L N 1.140 122.409 121.223 0.076 0.000 2.046 204 L HA -0.020 4.338 4.340 0.029 0.000 0.208 204 L C 2.106 179.030 176.870 0.090 0.000 1.077 204 L CA 1.771 56.667 54.840 0.094 0.000 0.747 204 L CB -0.727 41.358 42.059 0.044 0.000 0.896 204 L HN 0.123 nan 8.230 nan 0.000 0.432 205 M N -0.362 119.262 119.600 0.041 0.000 2.159 205 M HA -0.218 4.280 4.480 0.029 0.000 0.263 205 M C 2.215 178.544 176.300 0.048 0.000 1.063 205 M CA 1.537 56.856 55.300 0.032 0.000 1.110 205 M CB -1.301 31.305 32.600 0.009 0.000 1.374 205 M HN 0.378 nan 8.290 nan 0.000 0.411 206 K N -0.151 120.264 120.400 0.025 0.000 1.991 206 K HA -0.217 4.120 4.320 0.029 0.000 0.212 206 K C 2.025 178.592 176.600 -0.055 0.000 1.049 206 K CA 1.805 58.069 56.287 -0.038 0.000 0.932 206 K CB -0.282 32.095 32.500 -0.205 0.000 0.717 206 K HN 0.210 nan 8.250 nan 0.000 0.441 207 Y N 1.252 121.532 120.300 -0.035 0.000 2.224 207 Y HA -0.157 4.401 4.550 0.013 0.000 0.289 207 Y C 2.190 178.120 175.900 0.051 0.000 1.146 207 Y CA 1.197 59.283 58.100 -0.024 0.000 1.182 207 Y CB -0.170 38.253 38.460 -0.061 0.000 0.983 207 Y HN 0.042 nan 8.280 nan 0.000 0.524 208 L N -0.258 121.063 121.223 0.164 0.000 2.042 208 L HA -0.282 4.075 4.340 0.029 0.000 0.210 208 L C 2.122 179.048 176.870 0.094 0.000 1.076 208 L CA 1.286 56.186 54.840 0.100 0.000 0.749 208 L CB -0.528 41.564 42.059 0.056 0.000 0.893 208 L HN 0.323 nan 8.230 nan 0.000 0.432 209 N N -0.726 118.038 118.700 0.106 0.000 2.188 209 N HA -0.173 4.584 4.740 0.029 0.000 0.184 209 N C 1.900 177.466 175.510 0.094 0.000 1.018 209 N CA 1.342 54.444 53.050 0.087 0.000 0.858 209 N CB -0.174 38.358 38.487 0.075 0.000 0.989 209 N HN 0.388 nan 8.380 nan 0.000 0.426 210 Y N 1.448 121.716 120.300 -0.054 0.000 2.293 210 Y HA -0.040 4.521 4.550 0.018 0.000 0.291 210 Y C 1.901 177.793 175.900 -0.013 0.000 1.137 210 Y CA 0.617 58.682 58.100 -0.057 0.000 1.202 210 Y CB 0.262 38.649 38.460 -0.122 0.000 0.990 210 Y HN -0.020 nan 8.280 nan 0.000 0.537 211 E N 0.133 120.428 120.200 0.159 0.000 2.502 211 E HA 0.014 4.382 4.350 0.029 0.000 0.194 211 E C 0.632 177.262 176.600 0.050 0.000 1.062 211 E CA 0.253 56.709 56.400 0.092 0.000 0.867 211 E CB -0.044 29.706 29.700 0.084 0.000 0.888 211 E HN 0.509 nan 8.360 nan 0.000 0.510 212 L N 0.387 121.634 121.223 0.041 0.000 3.678 212 L HA -0.218 4.140 4.340 0.029 0.000 0.425 212 L C -0.010 176.889 176.870 0.049 0.000 1.240 212 L CA -0.178 54.679 54.840 0.028 0.000 0.876 212 L CB -1.777 40.288 42.059 0.009 0.000 1.766 212 L HN -0.087 nan 8.230 nan 0.000 0.917 213 V N -0.297 119.647 119.914 0.050 0.000 2.763 213 V HA -0.111 4.026 4.120 0.029 0.000 0.306 213 V C 0.473 176.626 176.094 0.098 0.000 1.059 213 V CA 0.109 62.445 62.300 0.061 0.000 1.138 213 V CB 0.762 32.603 31.823 0.030 0.000 0.940 213 V HN 0.213 nan 8.190 nan 0.000 0.489 214 Y N 5.245 125.543 120.300 -0.003 0.000 2.624 214 Y HA 0.194 4.760 4.550 0.026 0.000 0.354 214 Y C 1.084 176.983 175.900 -0.001 0.000 1.051 214 Y CA -0.717 57.385 58.100 0.003 0.000 1.377 214 Y CB 0.128 38.595 38.460 0.011 0.000 1.168 214 Y HN 0.502 nan 8.280 nan 0.000 0.525 215 I N 7.845 128.234 120.570 -0.301 0.000 2.286 215 I HA -0.153 4.034 4.170 0.029 0.000 0.248 215 I C -0.627 175.289 176.117 -0.335 0.000 1.115 215 I CA 0.709 61.862 61.300 -0.244 0.000 1.392 215 I CB -2.063 35.844 38.000 -0.155 0.000 1.065 215 I HN 0.506 nan 8.210 nan 0.000 0.418 216 P HA -0.046 nan 4.420 nan 0.000 0.234 216 P C 1.050 178.217 177.300 -0.221 0.000 1.167 216 P CA 0.972 63.809 63.100 -0.438 0.000 0.763 216 P CB -0.117 31.255 31.700 -0.546 0.000 0.835 217 G N -0.967 107.744 108.800 -0.148 0.000 3.936 217 G HA2 0.331 4.309 3.960 0.029 0.000 0.296 217 G HA3 0.331 4.309 3.960 0.029 0.000 0.296 217 G C -0.429 174.481 174.900 0.017 0.000 1.121 217 G CA 0.037 45.183 45.100 0.076 0.000 0.899 217 G HN 0.061 nan 8.290 nan 0.000 0.542 218 V N 0.852 120.743 119.914 -0.038 0.000 2.656 218 V HA 0.523 4.660 4.120 0.029 0.000 0.307 218 V C -0.407 175.655 176.094 -0.054 0.000 1.051 218 V CA -0.780 61.499 62.300 -0.033 0.000 0.893 218 V CB 2.174 33.974 31.823 -0.039 0.000 0.999 218 V HN 0.145 nan 8.190 nan 0.000 0.426 219 L N 4.880 126.077 121.223 -0.044 0.000 2.334 219 L HA 0.639 4.997 4.340 0.029 0.000 0.276 219 L C -0.772 176.053 176.870 -0.075 0.000 1.014 219 L CA -0.549 54.240 54.840 -0.084 0.000 0.815 219 L CB 2.100 44.098 42.059 -0.101 0.000 1.268 219 L HN 0.478 nan 8.230 nan 0.000 0.428 220 I N 2.977 123.461 120.570 -0.143 0.000 2.362 220 I HA 0.283 4.471 4.170 0.029 0.000 0.289 220 I C -0.131 175.873 176.117 -0.187 0.000 0.994 220 I CA -0.504 60.709 61.300 -0.145 0.000 1.158 220 I CB 1.592 39.469 38.000 -0.204 0.000 1.315 220 I HN 0.488 nan 8.210 nan 0.000 0.451 221 K N 6.388 126.724 120.400 -0.107 0.000 2.292 221 K HA 0.706 5.043 4.320 0.029 0.000 0.270 221 K C -0.831 175.726 176.600 -0.072 0.000 1.062 221 K CA -0.273 55.953 56.287 -0.102 0.000 0.916 221 K CB 0.978 33.470 32.500 -0.013 0.000 1.166 221 K HN 0.759 nan 8.250 nan 0.000 0.458 222 A N 2.799 125.533 122.820 -0.144 0.000 2.354 222 A HA 0.539 4.876 4.320 0.029 0.000 0.321 222 A C -0.666 176.970 177.584 0.086 0.000 1.125 222 A CA -0.733 51.273 52.037 -0.051 0.000 0.799 222 A CB 1.551 20.466 19.000 -0.142 0.000 1.293 222 A HN 0.642 nan 8.150 nan 0.000 0.452 223 S N 0.272 116.057 115.700 0.142 0.000 2.565 223 S HA 0.447 4.934 4.470 0.029 0.000 0.274 223 S C -0.615 174.116 174.600 0.218 0.000 1.309 223 S CA -0.020 58.296 58.200 0.193 0.000 1.043 223 S CB -0.007 63.310 63.200 0.196 0.000 0.939 223 S HN 0.408 nan 8.310 nan 0.000 0.504 224 Y N 1.004 121.460 120.300 0.261 0.000 2.550 224 Y HA 0.107 4.675 4.550 0.030 0.000 0.343 224 Y C 0.653 176.553 175.900 -0.001 0.000 1.245 224 Y CA -0.303 57.816 58.100 0.030 0.000 1.462 224 Y CB 0.174 38.524 38.460 -0.183 0.000 1.340 224 Y HN 0.244 nan 8.280 nan 0.000 0.604 225 V N 3.436 123.418 119.914 0.113 0.000 2.405 225 V HA 0.330 4.467 4.120 0.029 0.000 0.264 225 V C 0.196 176.179 176.094 -0.186 0.000 1.048 225 V CA 0.008 62.343 62.300 0.057 0.000 0.966 225 V CB -0.106 31.833 31.823 0.194 0.000 1.015 225 V HN 0.945 nan 8.190 nan 0.000 0.477 226 T N 1.183 115.612 114.554 -0.208 0.000 2.816 226 T HA 0.582 4.950 4.350 0.029 0.000 0.299 226 T C -0.072 174.462 174.700 -0.276 0.000 1.230 226 T CA -0.262 61.498 62.100 -0.566 0.000 1.007 226 T CB 1.816 70.198 68.868 -0.811 0.000 1.289 226 T HN 0.665 nan 8.240 nan 0.000 0.508 227 S N 0.207 115.705 115.700 -0.336 0.000 2.600 227 S HA 0.596 5.083 4.470 0.029 0.000 0.265 227 S C 0.882 175.232 174.600 -0.416 0.000 1.325 227 S CA -0.327 57.745 58.200 -0.214 0.000 1.002 227 S CB -0.086 63.078 63.200 -0.061 0.000 0.921 227 S HN 1.335 nan 8.310 nan 0.000 0.554 228 G N -0.499 107.692 108.800 -1.015 0.000 2.539 228 G HA2 0.276 4.253 3.960 0.029 0.000 0.258 228 G HA3 0.276 4.253 3.960 0.029 0.000 0.258 228 G C 0.328 174.952 174.900 -0.461 0.000 1.202 228 G CA -0.568 43.821 45.100 -1.185 0.000 0.851 228 G HN 0.875 nan 8.290 nan 0.000 0.556 229 Q N 0.241 119.844 119.800 -0.328 0.000 2.226 229 Q HA 0.011 4.368 4.340 0.029 0.000 0.204 229 Q C 2.131 178.043 176.000 -0.147 0.000 0.975 229 Q CA 0.993 56.685 55.803 -0.184 0.000 0.866 229 Q CB -0.130 28.496 28.738 -0.187 0.000 0.915 229 Q HN 0.602 nan 8.270 nan 0.000 0.440 230 L N 0.476 121.602 121.223 -0.161 0.000 2.591 230 L HA 0.124 4.482 4.340 0.029 0.000 0.228 230 L C 0.893 177.711 176.870 -0.087 0.000 1.133 230 L CA -0.322 54.462 54.840 -0.093 0.000 0.880 230 L CB -0.012 42.018 42.059 -0.047 0.000 1.033 230 L HN 0.087 nan 8.230 nan 0.000 0.450 231 S N -0.930 114.689 115.700 -0.135 0.000 2.592 231 S HA 0.158 4.646 4.470 0.029 0.000 0.271 231 S C 0.936 175.498 174.600 -0.063 0.000 1.326 231 S CA 0.119 58.261 58.200 -0.096 0.000 1.024 231 S CB 1.132 64.251 63.200 -0.134 0.000 0.921 231 S HN 0.291 nan 8.310 nan 0.000 0.527 232 N N 0.326 119.002 118.700 -0.040 0.000 2.398 232 N HA 0.127 4.885 4.740 0.029 0.000 0.188 232 N C 0.365 175.851 175.510 -0.040 0.000 1.122 232 N CA 0.238 53.266 53.050 -0.038 0.000 0.866 232 N CB -0.343 38.130 38.487 -0.025 0.000 0.970 232 N HN 0.867 nan 8.380 nan 0.000 0.462 233 E N 1.210 121.392 120.200 -0.030 0.000 2.289 233 E HA 0.148 4.515 4.350 0.029 0.000 0.278 233 E C -0.506 176.076 176.600 -0.029 0.000 1.032 233 E CA -0.584 55.807 56.400 -0.015 0.000 0.854 233 E CB 0.489 30.195 29.700 0.010 0.000 1.046 233 E HN 0.195 nan 8.360 nan 0.000 0.409 234 K N 2.923 123.280 120.400 -0.072 0.000 2.087 234 K HA 0.340 4.677 4.320 0.029 0.000 0.255 234 K C -0.675 175.856 176.600 -0.115 0.000 0.988 234 K CA -0.459 55.712 56.287 -0.193 0.000 0.915 234 K CB 0.718 33.116 32.500 -0.169 0.000 1.043 234 K HN 0.457 nan 8.250 nan 0.000 0.457 235 Y N -3.271 116.960 120.300 -0.115 0.000 2.638 235 Y HA 0.600 5.168 4.550 0.030 0.000 0.335 235 Y C -0.209 175.620 175.900 -0.118 0.000 1.155 235 Y CA -1.346 56.653 58.100 -0.169 0.000 1.046 235 Y CB 0.997 39.297 38.460 -0.266 0.000 1.303 235 Y HN 0.584 nan 8.280 nan 0.000 0.460 236 T N -2.890 111.699 114.554 0.058 0.000 2.940 236 T HA 0.498 4.865 4.350 0.029 0.000 0.288 236 T C -2.482 172.259 174.700 0.068 0.000 1.045 236 T CA -2.526 59.609 62.100 0.058 0.000 1.018 236 T CB 2.111 70.991 68.868 0.020 0.000 1.151 236 T HN 0.380 nan 8.240 nan 0.000 0.529 237 P HA -0.105 nan 4.420 nan 0.000 0.216 237 P C 1.466 178.773 177.300 0.012 0.000 1.153 237 P CA 1.136 64.333 63.100 0.162 0.000 0.858 237 P CB 0.068 31.915 31.700 0.244 0.000 0.789 238 K N 0.675 121.096 120.400 0.035 0.000 2.063 238 K HA -0.174 4.163 4.320 0.029 0.000 0.208 238 K C 2.049 178.642 176.600 -0.011 0.000 1.048 238 K CA 1.768 58.070 56.287 0.025 0.000 0.928 238 K CB -0.701 31.821 32.500 0.037 0.000 0.713 238 K HN -0.091 nan 8.250 nan 0.000 0.442 239 K N -0.203 120.159 120.400 -0.063 0.000 2.057 239 K HA -0.068 4.270 4.320 0.029 0.000 0.206 239 K C 1.823 178.279 176.600 -0.241 0.000 1.050 239 K CA 1.340 57.542 56.287 -0.141 0.000 0.935 239 K CB -0.023 32.335 32.500 -0.237 0.000 0.715 239 K HN 0.028 nan 8.250 nan 0.000 0.439 240 V N 1.464 121.164 119.914 -0.357 0.000 2.332 240 V HA -0.279 3.858 4.120 0.029 0.000 0.248 240 V C 2.442 178.403 176.094 -0.221 0.000 1.055 240 V CA 2.029 64.034 62.300 -0.492 0.000 1.038 240 V CB -0.777 30.396 31.823 -1.083 0.000 0.651 240 V HN 0.482 nan 8.190 nan 0.000 0.450 241 A N -0.163 122.575 122.820 -0.137 0.000 1.858 241 A HA -0.237 4.101 4.320 0.029 0.000 0.216 241 A C 2.419 180.057 177.584 0.089 0.000 1.190 241 A CA 2.623 54.659 52.037 -0.001 0.000 0.617 241 A CB -1.139 17.881 19.000 0.034 0.000 0.827 241 A HN 0.494 nan 8.150 nan 0.000 0.443 242 T N -0.373 114.249 114.554 0.113 0.000 2.652 242 T HA -0.148 4.220 4.350 0.029 0.000 0.267 242 T C 1.574 176.401 174.700 0.212 0.000 1.039 242 T CA 1.834 64.033 62.100 0.164 0.000 1.153 242 T CB -0.455 68.527 68.868 0.190 0.000 0.863 242 T HN 0.355 nan 8.240 nan 0.000 0.428 243 F N 1.555 121.467 119.950 -0.064 0.000 2.186 243 F HA -0.029 4.515 4.527 0.028 0.000 0.299 243 F C 2.824 178.699 175.800 0.126 0.000 1.090 243 F CA 0.744 58.708 58.000 -0.060 0.000 1.307 243 F CB -1.333 37.590 39.000 -0.128 0.000 1.019 243 F HN 0.125 nan 8.300 nan 0.000 0.489 244 T N 0.336 115.056 114.554 0.276 0.000 2.770 244 T HA -0.137 4.230 4.350 0.029 0.000 0.263 244 T C 2.031 176.890 174.700 0.265 0.000 1.039 244 T CA 1.050 63.302 62.100 0.253 0.000 1.142 244 T CB -0.602 68.377 68.868 0.185 0.000 0.868 244 T HN 0.082 nan 8.240 nan 0.000 0.435 245 L N 1.361 122.731 121.223 0.244 0.000 2.046 245 L HA 0.019 4.377 4.340 0.029 0.000 0.208 245 L C 2.442 179.461 176.870 0.248 0.000 1.077 245 L CA 1.652 56.652 54.840 0.268 0.000 0.747 245 L CB -0.489 41.712 42.059 0.237 0.000 0.896 245 L HN 0.070 nan 8.230 nan 0.000 0.432 246 R N -0.731 119.894 120.500 0.208 0.000 2.091 246 R HA -0.140 4.217 4.340 0.029 0.000 0.238 246 R C 2.239 178.683 176.300 0.239 0.000 1.136 246 R CA 1.338 57.557 56.100 0.199 0.000 0.959 246 R CB -0.642 29.739 30.300 0.135 0.000 0.856 246 R HN 0.529 nan 8.270 nan 0.000 0.437 247 A N 1.079 124.071 122.820 0.287 0.000 1.902 247 A HA -0.137 4.200 4.320 0.029 0.000 0.217 247 A C 2.158 179.791 177.584 0.082 0.000 1.181 247 A CA 1.205 53.318 52.037 0.126 0.000 0.623 247 A CB -0.468 18.595 19.000 0.105 0.000 0.818 247 A HN 0.183 nan 8.150 nan 0.000 0.443 248 L N -0.874 120.424 121.223 0.124 0.000 2.072 248 L HA -0.102 4.255 4.340 0.029 0.000 0.205 248 L C 2.490 179.494 176.870 0.223 0.000 1.079 248 L CA 0.802 55.663 54.840 0.035 0.000 0.752 248 L CB -0.478 41.535 42.059 -0.075 0.000 0.906 248 L HN 0.346 nan 8.230 nan 0.000 0.436 249 L N -0.899 120.547 121.223 0.371 0.000 2.131 249 L HA -0.174 4.183 4.340 0.029 0.000 0.210 249 L C 2.552 179.553 176.870 0.218 0.000 1.092 249 L CA 0.932 55.994 54.840 0.370 0.000 0.759 249 L CB -0.403 41.801 42.059 0.242 0.000 0.903 249 L HN 0.190 nan 8.230 nan 0.000 0.435 250 S N -1.310 114.477 115.700 0.144 0.000 2.453 250 S HA -0.096 4.391 4.470 0.029 0.000 0.231 250 S C 1.839 176.472 174.600 0.055 0.000 1.005 250 S CA 1.516 59.764 58.200 0.079 0.000 0.949 250 S CB -0.095 63.129 63.200 0.039 0.000 0.774 250 S HN 0.670 nan 8.310 nan 0.000 0.510 251 T N -1.840 112.746 114.554 0.055 0.000 2.964 251 T HA 0.364 4.731 4.350 0.029 0.000 0.250 251 T C 0.322 175.032 174.700 0.017 0.000 0.982 251 T CA -0.255 61.852 62.100 0.012 0.000 0.959 251 T CB 0.078 68.924 68.868 -0.038 0.000 1.141 251 T HN 0.057 nan 8.240 nan 0.000 0.494 252 I N 3.723 124.318 120.570 0.041 0.000 2.312 252 I HA 0.475 4.662 4.170 0.029 0.000 0.290 252 I C -2.670 173.601 176.117 0.257 0.000 1.008 252 I CA -3.307 57.990 61.300 -0.004 0.000 1.226 252 I CB 0.633 38.379 38.000 -0.425 0.000 1.371 252 I HN -0.018 nan 8.210 nan 0.000 0.468 253 P HA 0.088 nan 4.420 nan 0.000 0.267 253 P C 0.884 178.356 177.300 0.288 0.000 1.200 253 P CA -0.114 63.093 63.100 0.179 0.000 0.772 253 P CB 0.697 32.443 31.700 0.077 0.000 0.855 254 C N 2.040 121.437 119.300 0.162 0.000 2.403 254 C HA -0.125 4.352 4.460 0.029 0.000 0.279 254 C C 2.737 177.783 174.990 0.093 0.000 1.269 254 C CA 1.861 60.922 59.018 0.072 0.000 1.774 254 C CB -1.907 25.821 27.740 -0.019 0.000 1.993 254 C HN 0.811 nan 8.230 nan 0.000 0.496 255 G N -0.072 108.766 108.800 0.062 0.000 2.471 255 G HA2 0.020 3.997 3.960 0.029 0.000 0.219 255 G HA3 0.020 3.997 3.960 0.029 0.000 0.219 255 G C 0.674 175.581 174.900 0.011 0.000 1.125 255 G CA 0.163 45.262 45.100 -0.003 0.000 0.775 255 G HN 0.454 nan 8.290 nan 0.000 0.548 256 I N 2.180 122.808 120.570 0.096 0.000 2.683 256 I HA 0.032 4.220 4.170 0.029 0.000 0.286 256 I C -0.935 175.264 176.117 0.137 0.000 1.175 256 I CA -1.357 59.978 61.300 0.057 0.000 1.429 256 I CB 1.340 39.323 38.000 -0.029 0.000 1.371 256 I HN 0.055 nan 8.210 nan 0.000 0.569 257 P HA 0.077 nan 4.420 nan 0.000 0.226 257 P C 0.438 177.782 177.300 0.073 0.000 1.161 257 P CA 0.638 63.766 63.100 0.048 0.000 0.804 257 P CB 0.823 32.512 31.700 -0.018 0.000 0.829 258 G N -0.150 108.654 108.800 0.005 0.000 2.702 258 G HA2 0.495 4.473 3.960 0.029 0.000 0.296 258 G HA3 0.495 4.473 3.960 0.029 0.000 0.296 258 G C -1.745 173.041 174.900 -0.191 0.000 1.463 258 G CA -0.388 44.687 45.100 -0.041 0.000 0.890 258 G HN -0.164 nan 8.290 nan 0.000 0.534 259 I N 1.558 121.970 120.570 -0.264 0.000 2.377 259 I HA 0.497 4.685 4.170 0.029 0.000 0.293 259 I C 0.262 176.076 176.117 -0.504 0.000 0.987 259 I CA -1.185 59.834 61.300 -0.468 0.000 1.185 259 I CB 1.149 38.755 38.000 -0.656 0.000 1.341 259 I HN 0.442 nan 8.210 nan 0.000 0.455 260 V N 3.390 123.002 119.914 -0.503 0.000 2.376 260 V HA 0.550 4.687 4.120 0.029 0.000 0.287 260 V C -0.529 175.320 176.094 -0.408 0.000 1.015 260 V CA -0.737 61.321 62.300 -0.403 0.000 0.834 260 V CB 0.953 32.607 31.823 -0.281 0.000 1.001 260 V HN 0.354 nan 8.190 nan 0.000 0.428 261 F N 5.270 125.155 119.950 -0.107 0.000 2.429 261 F HA 0.634 5.179 4.527 0.030 0.000 0.348 261 F C 0.422 176.288 175.800 0.111 0.000 1.109 261 F CA -0.586 57.336 58.000 -0.131 0.000 1.232 261 F CB 1.203 39.973 39.000 -0.383 0.000 1.157 261 F HN 0.670 nan 8.300 nan 0.000 0.564 262 L N 0.268 121.675 121.223 0.306 0.000 2.357 262 L HA 0.541 4.898 4.340 0.029 0.000 0.273 262 L C 0.876 178.032 176.870 0.476 0.000 1.080 262 L CA -0.230 54.848 54.840 0.397 0.000 0.803 262 L CB 1.166 43.369 42.059 0.239 0.000 1.174 262 L HN 0.622 nan 8.230 nan 0.000 0.443 263 S N 0.351 116.300 115.700 0.415 0.000 2.425 263 S HA 0.185 4.672 4.470 0.029 0.000 0.225 263 S C 1.529 176.287 174.600 0.262 0.000 1.024 263 S CA 0.268 58.584 58.200 0.193 0.000 0.951 263 S CB -0.818 62.258 63.200 -0.208 0.000 0.796 263 S HN 1.810 nan 8.310 nan 0.000 0.498 264 G N 0.974 109.893 108.800 0.200 0.000 2.168 264 G HA2 0.055 4.033 3.960 0.029 0.000 0.257 264 G HA3 0.055 4.033 3.960 0.029 0.000 0.257 264 G C 1.122 176.016 174.900 -0.010 0.000 0.997 264 G CA 0.626 45.813 45.100 0.144 0.000 0.708 264 G HN 1.855 nan 8.290 nan 0.000 0.520 265 G N -1.930 106.860 108.800 -0.017 0.000 2.194 265 G HA2 -0.242 3.735 3.960 0.029 0.000 0.236 265 G HA3 -0.242 3.735 3.960 0.029 0.000 0.236 265 G C 0.312 175.137 174.900 -0.126 0.000 0.987 265 G CA 0.668 45.714 45.100 -0.090 0.000 0.635 265 G HN 1.177 nan 8.290 nan 0.000 0.520 266 H N 1.082 120.173 119.070 0.035 0.000 2.679 266 H HA 0.452 5.025 4.556 0.029 0.000 0.369 266 H C 1.423 176.699 175.328 -0.087 0.000 1.178 266 H CA 0.656 56.709 56.048 0.009 0.000 1.419 266 H CB 0.595 30.396 29.762 0.065 0.000 1.458 266 H HN 0.414 nan 8.280 nan 0.000 0.605 267 G N 0.183 108.984 108.800 0.002 0.000 2.664 267 G HA2 -0.022 3.955 3.960 0.029 0.000 0.242 267 G HA3 -0.022 3.955 3.960 0.029 0.000 0.242 267 G C 1.203 175.995 174.900 -0.180 0.000 1.225 267 G CA 0.191 45.236 45.100 -0.092 0.000 0.849 267 G HN 0.603 nan 8.290 nan 0.000 0.581 268 S N -0.555 115.041 115.700 -0.174 0.000 2.359 268 S HA -0.221 4.267 4.470 0.029 0.000 0.223 268 S C 2.095 176.532 174.600 -0.271 0.000 1.039 268 S CA 2.305 60.366 58.200 -0.232 0.000 1.042 268 S CB -0.418 62.695 63.200 -0.145 0.000 0.915 268 S HN 0.774 nan 8.310 nan 0.000 0.439 269 E N -0.015 120.049 120.200 -0.228 0.000 2.058 269 E HA -0.194 4.174 4.350 0.029 0.000 0.194 269 E C 1.561 177.934 176.600 -0.379 0.000 0.997 269 E CA 1.696 57.946 56.400 -0.251 0.000 0.801 269 E CB -0.216 29.371 29.700 -0.189 0.000 0.746 269 E HN 0.509 nan 8.360 nan 0.000 0.450 270 D N 0.078 120.199 120.400 -0.464 0.000 2.097 270 D HA -0.116 4.541 4.640 0.029 0.000 0.197 270 D C 1.849 177.398 176.300 -1.251 0.000 0.984 270 D CA 1.390 54.850 54.000 -0.900 0.000 0.826 270 D CB -0.420 39.914 40.800 -0.776 0.000 0.973 270 D HN 0.310 nan 8.370 nan 0.000 0.460 271 A N 0.613 122.993 122.820 -0.734 0.000 1.940 271 A HA -0.145 4.192 4.320 0.029 0.000 0.219 271 A C 2.355 179.775 177.584 -0.273 0.000 1.176 271 A CA 0.990 52.724 52.037 -0.506 0.000 0.631 271 A CB -0.674 18.004 19.000 -0.536 0.000 0.814 271 A HN 0.215 nan 8.150 nan 0.000 0.446 272 I N -0.748 119.652 120.570 -0.283 0.000 2.406 272 I HA -0.109 4.079 4.170 0.029 0.000 0.249 272 I C 2.637 178.655 176.117 -0.165 0.000 1.122 272 I CA 0.896 62.135 61.300 -0.102 0.000 1.431 272 I CB -0.454 37.452 38.000 -0.157 0.000 1.087 272 I HN 0.393 nan 8.210 nan 0.000 0.424 273 G N 0.858 109.470 108.800 -0.313 0.000 2.408 273 G HA2 -0.208 3.769 3.960 0.029 0.000 0.217 273 G HA3 -0.208 3.769 3.960 0.029 0.000 0.217 273 G C 1.414 176.255 174.900 -0.097 0.000 1.150 273 G CA 0.372 45.322 45.100 -0.249 0.000 0.776 273 G HN 0.170 nan 8.290 nan 0.000 0.542 274 F N 0.422 120.189 119.950 -0.305 0.000 2.134 274 F HA 0.059 4.603 4.527 0.029 0.000 0.299 274 F C 2.399 178.051 175.800 -0.247 0.000 1.097 274 F CA 0.033 57.761 58.000 -0.453 0.000 1.264 274 F CB -1.206 37.107 39.000 -1.146 0.000 1.001 274 F HN 0.106 nan 8.300 nan 0.000 0.479 275 L N 0.797 122.084 121.223 0.106 0.000 2.017 275 L HA -0.219 4.138 4.340 0.029 0.000 0.208 275 L C 2.144 179.102 176.870 0.147 0.000 1.073 275 L CA 1.888 56.868 54.840 0.233 0.000 0.745 275 L CB -1.280 40.993 42.059 0.356 0.000 0.894 275 L HN 0.109 nan 8.230 nan 0.000 0.432 276 N N -0.338 118.401 118.700 0.064 0.000 2.069 276 N HA -0.183 4.574 4.740 0.029 0.000 0.191 276 N C 1.801 177.365 175.510 0.089 0.000 1.031 276 N CA 1.742 54.814 53.050 0.038 0.000 0.852 276 N CB -0.289 38.156 38.487 -0.071 0.000 1.018 276 N HN 0.487 nan 8.380 nan 0.000 0.423 277 A N 0.483 123.360 122.820 0.095 0.000 1.933 277 A HA -0.089 4.248 4.320 0.029 0.000 0.218 277 A C 2.362 180.012 177.584 0.110 0.000 1.175 277 A CA 1.171 53.277 52.037 0.116 0.000 0.628 277 A CB -0.790 18.277 19.000 0.111 0.000 0.814 277 A HN 0.509 nan 8.150 nan 0.000 0.444 278 I N -0.526 120.111 120.570 0.112 0.000 2.439 278 I HA -0.170 4.018 4.170 0.029 0.000 0.251 278 I C 1.518 177.738 176.117 0.172 0.000 1.139 278 I CA 1.054 62.440 61.300 0.142 0.000 1.438 278 I CB -0.153 37.938 38.000 0.152 0.000 1.085 278 I HN 0.287 nan 8.210 nan 0.000 0.427 279 N N 0.379 119.178 118.700 0.166 0.000 2.494 279 N HA -0.008 4.749 4.740 0.029 0.000 0.182 279 N C 1.487 177.069 175.510 0.120 0.000 1.076 279 N CA 0.811 53.952 53.050 0.152 0.000 0.908 279 N CB 0.188 38.764 38.487 0.148 0.000 0.967 279 N HN 0.465 nan 8.380 nan 0.000 0.449 280 M N 0.046 119.716 119.600 0.118 0.000 2.509 280 M HA 0.081 4.578 4.480 0.029 0.000 0.250 280 M C -0.006 176.348 176.300 0.090 0.000 1.132 280 M CA 0.397 55.760 55.300 0.105 0.000 1.080 280 M CB 0.311 32.985 32.600 0.123 0.000 1.408 280 M HN -0.168 nan 8.290 nan 0.000 0.484 281 E N 2.050 122.309 120.200 0.098 0.000 2.384 281 E HA 0.124 4.492 4.350 0.029 0.000 0.266 281 E C -0.130 176.513 176.600 0.073 0.000 1.012 281 E CA 0.339 56.791 56.400 0.087 0.000 0.901 281 E CB 0.617 30.380 29.700 0.105 0.000 0.967 281 E HN 0.318 nan 8.360 nan 0.000 0.435 282 R N 0.153 120.686 120.500 0.055 0.000 2.560 282 R HA 0.591 4.949 4.340 0.029 0.000 0.270 282 R C 0.279 176.601 176.300 0.036 0.000 1.074 282 R CA -0.146 55.976 56.100 0.037 0.000 1.140 282 R CB 0.933 31.249 30.300 0.026 0.000 1.073 282 R HN 0.651 nan 8.270 nan 0.000 0.527 283 G N 0.968 109.777 108.800 0.015 0.000 2.661 283 G HA2 -0.091 3.886 3.960 0.029 0.000 0.262 283 G HA3 -0.091 3.886 3.960 0.029 0.000 0.262 283 G C -0.521 174.355 174.900 -0.041 0.000 1.310 283 G CA -1.174 43.929 45.100 0.004 0.000 1.160 283 G HN 0.671 nan 8.290 nan 0.000 0.598 284 C N 2.814 122.075 119.300 -0.066 0.000 2.611 284 C HA 0.655 5.132 4.460 0.029 0.000 0.416 284 C C 0.992 175.843 174.990 -0.232 0.000 1.366 284 C CA -0.039 58.908 59.018 -0.119 0.000 1.761 284 C CB -0.825 26.857 27.740 -0.098 0.000 2.619 284 C HN 0.939 nan 8.230 nan 0.000 0.606 285 R N 1.290 121.590 120.500 -0.333 0.000 2.663 285 R HA 0.490 4.847 4.340 0.029 0.000 0.267 285 R C 0.001 175.955 176.300 -0.576 0.000 1.038 285 R CA -0.197 55.492 56.100 -0.684 0.000 0.886 285 R CB 0.803 30.521 30.300 -0.970 0.000 1.249 285 R HN 0.610 nan 8.270 nan 0.000 0.463 286 T N -3.085 111.015 114.554 -0.757 0.000 3.039 286 T HA 0.172 4.540 4.350 0.029 0.000 0.250 286 T C 0.641 175.183 174.700 -0.264 0.000 1.052 286 T CA -0.366 61.490 62.100 -0.406 0.000 1.125 286 T CB -0.018 68.676 68.868 -0.289 0.000 0.908 286 T HN 0.571 nan 8.240 nan 0.000 0.473 287 W N 2.361 123.650 121.300 -0.019 0.000 2.251 287 W HA 0.678 5.356 4.660 0.030 0.000 0.329 287 W C -0.437 176.069 176.519 -0.021 0.000 1.234 287 W CA -1.464 55.861 57.345 -0.033 0.000 1.228 287 W CB 0.027 29.459 29.460 -0.047 0.000 1.135 287 W HN -0.057 nan 8.180 nan 0.000 0.576 288 S N 1.990 117.831 115.700 0.235 0.000 2.572 288 S HA 0.309 4.797 4.470 0.029 0.000 0.279 288 S C -0.033 174.678 174.600 0.186 0.000 1.341 288 S CA -0.438 57.854 58.200 0.154 0.000 1.043 288 S CB 0.566 63.796 63.200 0.050 0.000 0.887 288 S HN 0.320 nan 8.310 nan 0.000 0.516 289 L N 2.580 123.918 121.223 0.193 0.000 2.324 289 L HA 0.495 4.853 4.340 0.029 0.000 0.274 289 L C 0.255 177.248 176.870 0.205 0.000 1.012 289 L CA -0.191 54.785 54.840 0.226 0.000 0.859 289 L CB 1.223 43.520 42.059 0.397 0.000 1.224 289 L HN 0.615 nan 8.230 nan 0.000 0.429 290 S N 2.340 118.086 115.700 0.077 0.000 3.081 290 S HA 0.777 5.264 4.470 0.029 0.000 0.316 290 S C -1.201 173.424 174.600 0.041 0.000 1.089 290 S CA -0.443 57.787 58.200 0.050 0.000 0.897 290 S CB 1.292 64.389 63.200 -0.172 0.000 1.358 290 S HN 0.321 nan 8.310 nan 0.000 0.678 291 F N 0.202 120.003 119.950 -0.249 0.000 2.576 291 F HA 0.836 5.380 4.527 0.029 0.000 0.313 291 F C -0.339 175.193 175.800 -0.446 0.000 1.078 291 F CA -0.801 56.852 58.000 -0.578 0.000 0.921 291 F CB 1.832 40.038 39.000 -1.323 0.000 1.232 291 F HN 0.334 nan 8.300 nan 0.000 0.459 292 S N 2.982 118.562 115.700 -0.202 0.000 2.279 292 S HA 0.555 5.042 4.470 0.029 0.000 0.176 292 S C -1.758 173.010 174.600 0.280 0.000 1.554 292 S CA -0.377 57.823 58.200 0.000 0.000 1.242 292 S CB -0.439 62.761 63.200 0.000 0.000 1.163 292 S HN 0.464 nan 8.310 nan 0.000 0.449 293 F N 2.167 122.315 119.950 0.331 0.000 2.421 293 F HA 0.729 5.273 4.527 0.028 0.000 0.337 293 F C 0.926 176.848 175.800 0.204 0.000 1.105 293 F CA -1.179 56.975 58.000 0.256 0.000 1.049 293 F CB 1.440 40.580 39.000 0.234 0.000 1.139 293 F HN 0.542 nan 8.300 nan 0.000 0.479 294 A N 4.332 127.368 122.820 0.359 0.000 2.265 294 A HA 0.161 4.498 4.320 0.029 0.000 0.226 294 A C 2.179 179.893 177.584 0.216 0.000 1.937 294 A CA 0.190 52.379 52.037 0.253 0.000 0.771 294 A CB -0.264 18.854 19.000 0.196 0.000 1.421 294 A HN 0.690 nan 8.150 nan 0.000 0.570 295 R N 0.044 120.639 120.500 0.159 0.000 2.103 295 R HA -0.128 4.229 4.340 0.029 0.000 0.242 295 R C 2.295 178.626 176.300 0.052 0.000 1.142 295 R CA 1.428 57.591 56.100 0.106 0.000 0.960 295 R CB -0.516 29.826 30.300 0.070 0.000 0.858 295 R HN 0.529 nan 8.270 nan 0.000 0.439 296 A N 0.638 123.434 122.820 -0.040 0.000 1.978 296 A HA -0.124 4.213 4.320 0.029 0.000 0.220 296 A C 2.034 179.599 177.584 -0.030 0.000 1.170 296 A CA 1.265 53.186 52.037 -0.193 0.000 0.636 296 A CB -0.299 18.259 19.000 -0.737 0.000 0.810 296 A HN 0.219 nan 8.150 nan 0.000 0.448 297 L N -1.342 119.956 121.223 0.124 0.000 2.408 297 L HA 0.012 4.370 4.340 0.029 0.000 0.215 297 L C 2.406 179.370 176.870 0.156 0.000 1.081 297 L CA 1.433 56.369 54.840 0.160 0.000 0.840 297 L CB 0.064 42.272 42.059 0.247 0.000 1.002 297 L HN 0.585 nan 8.230 nan 0.000 0.468 298 T N -6.636 108.032 114.554 0.189 0.000 3.003 298 T HA 0.059 4.426 4.350 0.029 0.000 0.261 298 T C 1.175 176.038 174.700 0.273 0.000 1.003 298 T CA -0.206 62.053 62.100 0.266 0.000 0.917 298 T CB 0.117 69.204 68.868 0.364 0.000 1.084 298 T HN -0.062 nan 8.240 nan 0.000 0.522 299 D N 2.374 122.878 120.400 0.173 0.000 2.123 299 D HA -0.021 4.636 4.640 0.029 0.000 0.196 299 D C 2.298 178.668 176.300 0.116 0.000 0.992 299 D CA 1.746 55.821 54.000 0.126 0.000 0.833 299 D CB -0.754 40.086 40.800 0.067 0.000 0.954 299 D HN 0.577 nan 8.370 nan 0.000 0.455 300 G N 0.417 109.279 108.800 0.102 0.000 2.408 300 G HA2 -0.179 3.798 3.960 0.029 0.000 0.217 300 G HA3 -0.179 3.798 3.960 0.029 0.000 0.217 300 G C 1.876 176.856 174.900 0.134 0.000 1.150 300 G CA 0.743 45.896 45.100 0.089 0.000 0.776 300 G HN 0.238 nan 8.290 nan 0.000 0.542 301 V N 0.950 120.978 119.914 0.190 0.000 2.295 301 V HA -0.143 3.995 4.120 0.029 0.000 0.246 301 V C 2.908 179.201 176.094 0.331 0.000 1.049 301 V CA 1.504 63.956 62.300 0.255 0.000 1.024 301 V CB -0.512 31.499 31.823 0.312 0.000 0.648 301 V HN 0.335 nan 8.190 nan 0.000 0.447 302 L N -0.353 121.061 121.223 0.318 0.000 2.017 302 L HA -0.216 4.141 4.340 0.029 0.000 0.208 302 L C 2.603 179.547 176.870 0.123 0.000 1.073 302 L CA 1.806 56.782 54.840 0.225 0.000 0.745 302 L CB -0.614 41.488 42.059 0.073 0.000 0.894 302 L HN 0.378 nan 8.230 nan 0.000 0.432 303 E N -0.800 119.456 120.200 0.093 0.000 2.153 303 E HA -0.167 4.201 4.350 0.029 0.000 0.194 303 E C 2.042 178.671 176.600 0.048 0.000 0.988 303 E CA 1.667 58.092 56.400 0.040 0.000 0.811 303 E CB -0.008 29.713 29.700 0.035 0.000 0.746 303 E HN 0.462 nan 8.360 nan 0.000 0.466 304 T N 0.028 114.644 114.554 0.103 0.000 2.809 304 T HA -0.128 4.240 4.350 0.029 0.000 0.260 304 T C 1.197 175.990 174.700 0.155 0.000 1.039 304 T CA 0.860 63.025 62.100 0.108 0.000 1.141 304 T CB -0.341 68.596 68.868 0.115 0.000 0.869 304 T HN 0.355 nan 8.240 nan 0.000 0.437 305 W N 2.669 123.969 121.300 -0.000 0.000 2.332 305 W HA -0.112 4.565 4.660 0.029 0.000 0.321 305 W C 0.694 177.178 176.519 -0.058 0.000 1.219 305 W CA 0.998 58.334 57.345 -0.016 0.000 1.277 305 W CB -0.268 29.196 29.460 0.007 0.000 1.161 305 W HN 0.036 nan 8.180 nan 0.000 0.476 306 R N 0.014 120.304 120.500 -0.350 0.000 3.863 306 R HA -0.194 4.163 4.340 0.029 0.000 0.313 306 R C 1.190 176.918 176.300 -0.954 0.000 1.202 306 R CA 1.561 57.325 56.100 -0.560 0.000 0.852 306 R CB -2.650 27.480 30.300 -0.283 0.000 1.292 306 R HN 0.893 nan 8.270 nan 0.000 0.519 307 G N 0.213 107.804 108.800 -2.014 0.000 2.148 307 G HA2 -0.324 3.654 3.960 0.029 0.000 0.254 307 G HA3 -0.324 3.654 3.960 0.029 0.000 0.254 307 G C -0.345 174.203 174.900 -0.587 0.000 0.981 307 G CA 0.440 44.599 45.100 -1.568 0.000 0.670 307 G HN 0.498 nan 8.290 nan 0.000 0.528 308 D N -0.015 120.152 120.400 -0.388 0.000 2.381 308 D HA 0.485 5.142 4.640 0.029 0.000 0.235 308 D C 1.088 177.518 176.300 0.217 0.000 1.068 308 D CA -0.694 53.289 54.000 -0.030 0.000 0.832 308 D CB 0.849 41.609 40.800 -0.066 0.000 1.101 308 D HN -0.064 nan 8.370 nan 0.000 0.515 309 D N 1.335 121.860 120.400 0.208 0.000 2.203 309 D HA -0.199 4.459 4.640 0.029 0.000 0.199 309 D C 1.786 178.164 176.300 0.131 0.000 0.997 309 D CA 1.509 55.620 54.000 0.184 0.000 0.863 309 D CB -0.007 40.857 40.800 0.107 0.000 0.928 309 D HN 0.501 nan 8.370 nan 0.000 0.458 310 S N -0.427 115.331 115.700 0.097 0.000 2.555 310 S HA -0.035 4.452 4.470 0.029 0.000 0.230 310 S C 1.306 175.955 174.600 0.081 0.000 0.978 310 S CA 0.332 58.572 58.200 0.068 0.000 0.934 310 S CB -0.012 63.212 63.200 0.041 0.000 0.766 310 S HN 0.113 nan 8.310 nan 0.000 0.533 311 N N 0.899 119.677 118.700 0.131 0.000 2.280 311 N HA 0.364 5.121 4.740 0.029 0.000 0.192 311 N C 1.131 176.739 175.510 0.164 0.000 1.109 311 N CA 0.076 53.214 53.050 0.146 0.000 0.855 311 N CB -0.098 38.490 38.487 0.168 0.000 0.974 311 N HN 0.443 nan 8.380 nan 0.000 0.482 312 I N 1.002 121.653 120.570 0.135 0.000 2.252 312 I HA -0.219 3.968 4.170 0.029 0.000 0.245 312 I C 2.429 178.558 176.117 0.021 0.000 1.102 312 I CA 1.102 62.427 61.300 0.041 0.000 1.385 312 I CB 0.011 37.995 38.000 -0.027 0.000 1.064 312 I HN 0.176 nan 8.210 nan 0.000 0.414 313 E N 1.033 121.252 120.200 0.031 0.000 2.051 313 E HA -0.306 4.062 4.350 0.029 0.000 0.192 313 E C 2.024 178.644 176.600 0.032 0.000 0.991 313 E CA 1.527 57.941 56.400 0.023 0.000 0.799 313 E CB 0.084 29.797 29.700 0.022 0.000 0.748 313 E HN 0.272 nan 8.360 nan 0.000 0.449 314 E N 0.182 120.410 120.200 0.045 0.000 2.106 314 E HA -0.100 4.268 4.350 0.029 0.000 0.192 314 E C 1.702 178.338 176.600 0.061 0.000 0.984 314 E CA 1.259 57.688 56.400 0.048 0.000 0.806 314 E CB -0.285 29.445 29.700 0.051 0.000 0.750 314 E HN 0.375 nan 8.360 nan 0.000 0.458 315 A N 0.374 123.243 122.820 0.081 0.000 1.902 315 A HA -0.252 4.085 4.320 0.029 0.000 0.217 315 A C 2.106 179.728 177.584 0.064 0.000 1.181 315 A CA 1.755 53.851 52.037 0.097 0.000 0.623 315 A CB -0.556 18.526 19.000 0.137 0.000 0.818 315 A HN 0.322 nan 8.150 nan 0.000 0.443 316 Q N -0.702 119.118 119.800 0.033 0.000 2.124 316 Q HA -0.187 4.170 4.340 0.029 0.000 0.202 316 Q C 2.174 178.201 176.000 0.045 0.000 0.977 316 Q CA 1.641 57.461 55.803 0.027 0.000 0.850 316 Q CB -0.201 28.542 28.738 0.008 0.000 0.901 316 Q HN 0.737 nan 8.270 nan 0.000 0.429 317 K N 0.650 121.074 120.400 0.040 0.000 2.063 317 K HA -0.178 4.159 4.320 0.029 0.000 0.208 317 K C 1.921 178.547 176.600 0.043 0.000 1.048 317 K CA 1.107 57.416 56.287 0.038 0.000 0.928 317 K CB 0.055 32.571 32.500 0.027 0.000 0.713 317 K HN 0.101 nan 8.250 nan 0.000 0.442 318 I N 1.426 122.025 120.570 0.050 0.000 2.315 318 I HA -0.226 3.961 4.170 0.029 0.000 0.248 318 I C 2.332 178.485 176.117 0.061 0.000 1.117 318 I CA 0.790 62.121 61.300 0.051 0.000 1.404 318 I CB -1.079 36.957 38.000 0.060 0.000 1.071 318 I HN 0.288 nan 8.210 nan 0.000 0.419 319 L N 0.712 121.981 121.223 0.076 0.000 2.017 319 L HA -0.189 4.169 4.340 0.029 0.000 0.208 319 L C 2.347 179.278 176.870 0.102 0.000 1.073 319 L CA 1.686 56.581 54.840 0.091 0.000 0.745 319 L CB -0.833 41.280 42.059 0.091 0.000 0.894 319 L HN 0.127 nan 8.230 nan 0.000 0.432 320 L N -0.385 120.902 121.223 0.107 0.000 2.056 320 L HA -0.178 4.179 4.340 0.029 0.000 0.207 320 L C 2.408 179.339 176.870 0.102 0.000 1.078 320 L CA 1.785 56.718 54.840 0.155 0.000 0.749 320 L CB -0.613 41.534 42.059 0.147 0.000 0.901 320 L HN 0.398 nan 8.230 nan 0.000 0.433 321 E N -1.383 118.850 120.200 0.055 0.000 2.072 321 E HA -0.176 4.191 4.350 0.029 0.000 0.191 321 E C 1.898 178.519 176.600 0.035 0.000 0.985 321 E CA 1.709 58.129 56.400 0.033 0.000 0.801 321 E CB -0.198 29.510 29.700 0.013 0.000 0.750 321 E HN 0.519 nan 8.360 nan 0.000 0.452 322 T N 0.427 114.990 114.554 0.015 0.000 2.821 322 T HA -0.089 4.279 4.350 0.029 0.000 0.267 322 T C 2.113 176.767 174.700 -0.075 0.000 1.046 322 T CA 1.110 63.196 62.100 -0.023 0.000 1.139 322 T CB -0.112 68.756 68.868 0.001 0.000 0.871 322 T HN 0.015 nan 8.240 nan 0.000 0.454 323 S N 1.158 116.838 115.700 -0.033 0.000 2.383 323 S HA -0.018 4.469 4.470 0.029 0.000 0.227 323 S C 1.612 176.015 174.600 -0.327 0.000 1.026 323 S CA 0.711 58.878 58.200 -0.055 0.000 0.981 323 S CB -0.481 62.829 63.200 0.184 0.000 0.818 323 S HN 0.536 nan 8.310 nan 0.000 0.472 324 F N 2.715 122.225 119.950 -0.734 0.000 2.095 324 F HA -0.158 4.386 4.527 0.029 0.000 0.298 324 F C 1.954 177.460 175.800 -0.491 0.000 1.104 324 F CA 1.551 58.907 58.000 -1.072 0.000 1.232 324 F CB -0.320 38.246 39.000 -0.724 0.000 0.987 324 F HN 0.034 nan 8.300 nan 0.000 0.475 325 K N 0.271 120.428 120.400 -0.405 0.000 2.057 325 K HA -0.093 4.245 4.320 0.029 0.000 0.207 325 K C 2.365 178.724 176.600 -0.401 0.000 1.049 325 K CA 1.171 57.205 56.287 -0.422 0.000 0.931 325 K CB -0.623 31.752 32.500 -0.209 0.000 0.714 325 K HN 0.362 nan 8.250 nan 0.000 0.440 326 A N 1.160 123.742 122.820 -0.395 0.000 1.883 326 A HA -0.218 4.119 4.320 0.029 0.000 0.217 326 A C 2.425 179.806 177.584 -0.340 0.000 1.186 326 A CA 1.621 53.336 52.037 -0.536 0.000 0.624 326 A CB -1.100 17.161 19.000 -1.232 0.000 0.822 326 A HN 0.428 nan 8.150 nan 0.000 0.444 327 C N -1.025 118.156 119.300 -0.199 0.000 2.429 327 C HA -0.048 4.430 4.460 0.029 0.000 0.277 327 C C 2.924 177.869 174.990 -0.075 0.000 1.262 327 C CA 0.934 59.999 59.018 0.079 0.000 1.733 327 C CB -1.177 26.674 27.740 0.184 0.000 2.010 327 C HN 0.526 nan 8.230 nan 0.000 0.483 328 R N 0.640 120.937 120.500 -0.338 0.000 2.081 328 R HA -0.078 4.280 4.340 0.029 0.000 0.235 328 R C 2.418 178.622 176.300 -0.160 0.000 1.131 328 R CA 1.704 57.614 56.100 -0.318 0.000 0.960 328 R CB -1.535 28.420 30.300 -0.575 0.000 0.856 328 R HN 0.616 nan 8.270 nan 0.000 0.436 329 G N 0.920 109.625 108.800 -0.159 0.000 2.440 329 G HA2 -0.249 3.728 3.960 0.029 0.000 0.218 329 G HA3 -0.249 3.728 3.960 0.029 0.000 0.218 329 G C 1.561 176.495 174.900 0.056 0.000 1.154 329 G CA 1.005 46.070 45.100 -0.058 0.000 0.767 329 G HN 0.442 nan 8.290 nan 0.000 0.552 330 A N 0.421 123.307 122.820 0.110 0.000 2.125 330 A HA 0.035 4.372 4.320 0.029 0.000 0.219 330 A C 1.977 179.634 177.584 0.120 0.000 1.156 330 A CA 1.662 53.806 52.037 0.178 0.000 0.671 330 A CB -0.189 18.962 19.000 0.251 0.000 0.794 330 A HN 0.504 nan 8.150 nan 0.000 0.459 331 E N -1.796 118.448 120.200 0.074 0.000 2.498 331 E HA 0.316 4.683 4.350 0.029 0.000 0.203 331 E C 0.875 177.510 176.600 0.060 0.000 1.013 331 E CA 0.150 56.588 56.400 0.062 0.000 0.927 331 E CB 0.222 29.949 29.700 0.044 0.000 1.012 331 E HN 0.644 nan 8.360 nan 0.000 0.482 332 G N 2.509 111.345 108.800 0.059 0.000 2.176 332 G HA2 -0.334 3.643 3.960 0.029 0.000 0.252 332 G HA3 -0.334 3.643 3.960 0.029 0.000 0.252 332 G C 0.585 175.522 174.900 0.062 0.000 1.024 332 G CA 0.577 45.719 45.100 0.069 0.000 0.755 332 G HN 0.227 nan 8.290 nan 0.000 0.507 333 K N -0.919 119.490 120.400 0.014 0.000 2.455 333 K HA 0.379 4.717 4.320 0.029 0.000 0.206 333 K C 1.923 178.503 176.600 -0.035 0.000 1.027 333 K CA -0.364 55.934 56.287 0.019 0.000 1.113 333 K CB 0.330 32.836 32.500 0.009 0.000 0.850 333 K HN 0.224 nan 8.250 nan 0.000 0.503 334 L N -0.114 121.030 121.223 -0.132 0.000 2.191 334 L HA -0.062 4.295 4.340 0.029 0.000 0.212 334 L C 1.073 177.789 176.870 -0.256 0.000 1.103 334 L CA 1.803 56.475 54.840 -0.279 0.000 0.769 334 L CB -0.192 41.609 42.059 -0.430 0.000 0.908 334 L HN 0.313 nan 8.230 nan 0.000 0.438 335 W N -0.468 120.826 121.300 -0.009 0.000 2.800 335 W HA 0.026 4.703 4.660 0.029 0.000 0.249 335 W C 0.391 176.920 176.519 0.017 0.000 1.294 335 W CA -0.595 56.753 57.345 0.005 0.000 1.402 335 W CB 0.029 29.492 29.460 0.005 0.000 1.126 335 W HN 0.060 nan 8.180 nan 0.000 0.652 336 D N 0.324 120.843 120.400 0.198 0.000 2.181 336 D HA 0.295 4.952 4.640 0.029 0.000 0.248 336 D C 0.192 176.567 176.300 0.125 0.000 1.020 336 D CA -0.217 53.872 54.000 0.150 0.000 0.891 336 D CB 1.230 42.101 40.800 0.119 0.000 1.187 336 D HN -0.061 nan 8.370 nan 0.000 0.443 337 Q N 0.000 119.871 119.800 0.119 0.000 2.315 337 Q HA 0.000 4.357 4.340 0.029 0.000 0.214 337 Q CA 0.000 55.872 55.803 0.115 0.000 1.022 337 Q CB 0.000 28.814 28.738 0.127 0.000 1.108 337 Q HN 0.000 nan 8.270 nan 0.000 0.481