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 2du7_1_A DATA FIRST_RESID 11 DATA SEQUENCE MRFDIKKVLE LAEKDFETAW RETRALIKDK HIDNKYPRLK PVYGKPHPVM DATA SEQUENCE ETIERLRQAY LRMGFEEMIN PVIVDEMEIY KQFGPEAMAV LDRCFYLAGL DATA SEQUENCE PRPDVGLGNE KVEIIKNLGI DIDEEKKERL REVLHLYKKG AIDGDDLVFE DATA SEQUENCE IAKALNVSNE MGLKVLETAF PEFKDLKPES TTLTLRSHMT SGWFITLSSL DATA SEQUENCE IKKRKLPLKL FSIDRCFRRE QREDRSHLMS YHSASCVVVG EDVSVDDGKV DATA SEQUENCE VAEGLLAQFG FTKFKFKPDE KKSKYYTPET QTEVYAYHPK LGEWIEVATF DATA SEQUENCE GVYSPIALAK YNIDVPVMNL GLGVERLAMI IYGYEDVRAM VYPQFYEYRL DATA SEQUENCE SDRDIAGMIR VDKVPILDEF YNFANELIDI CIANKDKESP CSVEVKREFN DATA SEQUENCE FNGERRVIKV EIFENEPNKK LLGPSVLNEV YVYDGNIYGI PPTFEGVKEQ DATA SEQUENCE YIPILKKAKE EGVSTNIRYI DGIIYKLVAK IEEALVSNVD EFKFRVPIVR DATA SEQUENCE SLSDINLKID ELALKQIMGE NKVIDVRGPV FLNAKVEIK 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 11 M HA 0.000 nan 4.480 nan 0.000 0.227 11 M C 0.000 176.265 176.300 -0.058 0.000 1.140 11 M CA 0.000 55.291 55.300 -0.014 0.000 0.988 11 M CB 0.000 32.611 32.600 0.018 0.000 1.302 12 R N 3.321 123.754 120.500 -0.111 0.000 2.543 12 R HA 0.635 4.974 4.340 -0.002 0.000 0.277 12 R C -0.646 175.563 176.300 -0.152 0.000 1.074 12 R CA -0.161 55.786 56.100 -0.256 0.000 1.076 12 R CB 0.326 30.493 30.300 -0.221 0.000 0.993 12 R HN 0.577 nan 8.270 nan 0.000 0.459 13 F N -0.853 119.106 119.950 0.016 0.000 2.411 13 F HA 0.419 4.945 4.527 -0.002 0.000 0.324 13 F C 0.051 175.861 175.800 0.017 0.000 1.086 13 F CA -1.595 56.415 58.000 0.016 0.000 1.028 13 F CB 0.420 39.430 39.000 0.017 0.000 1.284 13 F HN 0.240 nan 8.300 nan 0.000 0.501 14 D N 1.049 121.662 120.400 0.354 0.000 2.225 14 D HA 0.312 4.951 4.640 -0.002 0.000 0.249 14 D C 1.371 177.810 176.300 0.232 0.000 1.052 14 D CA -0.159 53.975 54.000 0.223 0.000 0.909 14 D CB 2.175 43.048 40.800 0.122 0.000 1.186 14 D HN 0.515 nan 8.370 nan 0.000 0.431 15 I N 1.080 121.757 120.570 0.178 0.000 2.055 15 I HA -0.265 3.904 4.170 -0.002 0.000 0.228 15 I C 2.566 178.728 176.117 0.075 0.000 1.050 15 I CA 0.930 62.311 61.300 0.135 0.000 1.326 15 I CB -0.307 37.756 38.000 0.105 0.000 1.077 15 I HN 0.389 nan 8.210 nan 0.000 0.392 16 K N 1.240 121.677 120.400 0.061 0.000 2.127 16 K HA -0.309 4.010 4.320 -0.002 0.000 0.208 16 K C 2.183 178.803 176.600 0.034 0.000 1.047 16 K CA 2.045 58.358 56.287 0.043 0.000 0.927 16 K CB -0.104 32.419 32.500 0.038 0.000 0.716 16 K HN 0.001 nan 8.250 nan 0.000 0.450 17 K N 0.451 120.875 120.400 0.039 0.000 2.089 17 K HA -0.156 4.163 4.320 -0.002 0.000 0.210 17 K C 1.640 178.240 176.600 0.001 0.000 1.048 17 K CA 2.016 58.319 56.287 0.026 0.000 0.926 17 K CB -0.171 32.355 32.500 0.044 0.000 0.714 17 K HN 0.128 nan 8.250 nan 0.000 0.448 18 V N -0.093 119.812 119.914 -0.016 0.000 2.672 18 V HA -0.020 4.099 4.120 -0.002 0.000 0.242 18 V C 2.018 178.102 176.094 -0.017 0.000 1.059 18 V CA 0.883 63.148 62.300 -0.059 0.000 1.081 18 V CB -0.331 31.388 31.823 -0.172 0.000 0.752 18 V HN 0.265 nan 8.190 nan 0.000 0.472 19 L N 1.008 122.236 121.223 0.008 0.000 2.129 19 L HA -0.204 4.135 4.340 -0.002 0.000 0.212 19 L C 2.334 179.237 176.870 0.055 0.000 1.087 19 L CA 2.258 57.122 54.840 0.040 0.000 0.757 19 L CB -0.682 41.402 42.059 0.042 0.000 0.896 19 L HN 0.487 nan 8.230 nan 0.000 0.434 20 E N -0.757 119.466 120.200 0.039 0.000 2.118 20 E HA -0.239 4.110 4.350 -0.002 0.000 0.195 20 E C 1.925 178.557 176.600 0.052 0.000 0.992 20 E CA 1.072 57.497 56.400 0.041 0.000 0.804 20 E CB -0.117 29.598 29.700 0.025 0.000 0.741 20 E HN 0.481 nan 8.360 nan 0.000 0.458 21 L N 0.320 121.562 121.223 0.032 0.000 2.642 21 L HA -0.071 4.268 4.340 -0.002 0.000 0.236 21 L C 1.043 177.978 176.870 0.108 0.000 1.169 21 L CA 1.112 55.953 54.840 0.001 0.000 0.851 21 L CB -0.635 41.381 42.059 -0.072 0.000 0.968 21 L HN 0.177 nan 8.230 nan 0.000 0.453 22 A N -1.595 121.363 122.820 0.229 0.000 3.533 22 A HA 0.506 4.825 4.320 -0.002 0.000 0.189 22 A C 0.983 178.704 177.584 0.227 0.000 1.339 22 A CA 0.329 52.632 52.037 0.444 0.000 1.552 22 A CB 0.081 19.267 19.000 0.310 0.000 1.591 22 A HN 0.227 nan 8.150 nan 0.000 0.603 23 E N -1.411 118.855 120.200 0.110 0.000 3.466 23 E HA -0.388 3.961 4.350 -0.002 0.000 0.425 23 E C 1.186 177.813 176.600 0.044 0.000 1.529 23 E CA 2.092 58.523 56.400 0.051 0.000 1.326 23 E CB -0.899 28.832 29.700 0.052 0.000 1.408 23 E HN 0.582 nan 8.360 nan 0.000 0.411 24 K N 0.791 121.231 120.400 0.066 0.000 2.474 24 K HA 0.040 4.358 4.320 -0.002 0.000 0.204 24 K C -0.133 176.524 176.600 0.095 0.000 1.220 24 K CA 0.567 56.889 56.287 0.059 0.000 0.966 24 K CB 0.693 33.215 32.500 0.036 0.000 1.049 24 K HN 0.118 nan 8.250 nan 0.000 0.554 25 D N 0.809 121.274 120.400 0.108 0.000 2.639 25 D HA 0.057 4.696 4.640 -0.002 0.000 0.233 25 D C -1.565 174.827 176.300 0.152 0.000 1.161 25 D CA -0.399 53.661 54.000 0.100 0.000 1.003 25 D CB -0.215 40.619 40.800 0.057 0.000 1.034 25 D HN 0.003 nan 8.370 nan 0.000 0.514 26 F N 2.099 122.055 119.950 0.011 0.000 2.303 26 F HA 0.339 4.865 4.527 -0.002 0.000 0.368 26 F C -0.194 175.619 175.800 0.022 0.000 1.105 26 F CA -0.641 57.369 58.000 0.018 0.000 1.153 26 F CB 0.613 39.623 39.000 0.017 0.000 1.362 26 F HN 0.089 nan 8.300 nan 0.000 0.511 27 E N 3.342 123.409 120.200 -0.222 0.000 2.207 27 E HA 0.179 4.528 4.350 -0.002 0.000 0.250 27 E C 0.350 176.793 176.600 -0.262 0.000 0.890 27 E CA -0.066 56.237 56.400 -0.162 0.000 0.749 27 E CB 1.112 30.766 29.700 -0.077 0.000 1.193 27 E HN 0.701 nan 8.360 nan 0.000 0.423 28 T N -0.464 113.940 114.554 -0.249 0.000 4.093 28 T HA -0.349 4.000 4.350 -0.002 0.000 0.334 28 T C 1.144 175.670 174.700 -0.289 0.000 0.773 28 T CA 0.956 62.939 62.100 -0.195 0.000 1.900 28 T CB -1.870 66.931 68.868 -0.111 0.000 1.911 28 T HN 0.538 nan 8.240 nan 0.000 0.844 29 A N 0.767 123.231 122.820 -0.593 0.000 1.842 29 A HA 0.014 4.333 4.320 -0.002 0.000 0.217 29 A C 1.846 179.324 177.584 -0.177 0.000 1.206 29 A CA 2.175 53.922 52.037 -0.483 0.000 0.630 29 A CB -1.463 17.042 19.000 -0.825 0.000 0.839 29 A HN 1.054 nan 8.150 nan 0.000 0.447 30 W N 2.107 123.269 121.300 -0.230 0.000 2.311 30 W HA -0.310 4.349 4.660 -0.002 0.000 0.326 30 W C 2.533 179.020 176.519 -0.053 0.000 1.239 30 W CA 3.050 60.379 57.345 -0.026 0.000 1.258 30 W CB -0.327 29.204 29.460 0.120 0.000 1.165 30 W HN 0.439 nan 8.180 nan 0.000 0.466 31 R N 0.866 121.246 120.500 -0.200 0.000 2.185 31 R HA -0.151 4.188 4.340 -0.002 0.000 0.247 31 R C 0.977 177.073 176.300 -0.340 0.000 1.159 31 R CA 1.769 57.608 56.100 -0.435 0.000 0.988 31 R CB -1.507 28.695 30.300 -0.164 0.000 0.871 31 R HN 0.409 nan 8.270 nan 0.000 0.458 32 E N 0.137 120.195 120.200 -0.235 0.000 4.138 32 E HA 0.040 4.389 4.350 -0.002 0.000 0.369 32 E C 0.292 176.779 176.600 -0.189 0.000 0.995 32 E CA 0.044 56.332 56.400 -0.187 0.000 2.264 32 E CB 0.142 29.753 29.700 -0.149 0.000 1.876 32 E HN 0.060 nan 8.360 nan 0.000 0.697 33 T N -0.238 114.230 114.554 -0.143 0.000 4.526 33 T HA -0.302 4.047 4.350 -0.002 0.000 0.332 33 T C 1.128 175.750 174.700 -0.129 0.000 0.846 33 T CA 1.738 63.758 62.100 -0.133 0.000 1.955 33 T CB -1.022 67.759 68.868 -0.146 0.000 2.056 33 T HN 0.473 nan 8.240 nan 0.000 0.866 34 R N -0.073 120.340 120.500 -0.145 0.000 2.159 34 R HA 0.116 4.455 4.340 -0.002 0.000 0.237 34 R C 1.749 178.009 176.300 -0.066 0.000 1.131 34 R CA 1.351 57.372 56.100 -0.132 0.000 0.982 34 R CB -0.500 29.708 30.300 -0.153 0.000 0.868 34 R HN 0.664 nan 8.270 nan 0.000 0.453 35 A N 0.410 123.200 122.820 -0.051 0.000 2.791 35 A HA 0.110 4.428 4.320 -0.002 0.000 0.212 35 A C 0.938 178.541 177.584 0.032 0.000 1.976 35 A CA 0.272 52.303 52.037 -0.010 0.000 0.920 35 A CB -0.099 18.895 19.000 -0.011 0.000 1.800 35 A HN 0.313 nan 8.150 nan 0.000 0.773 36 L N -2.860 118.405 121.223 0.070 0.000 5.188 36 L HA -0.213 4.125 4.340 -0.002 0.000 0.431 36 L C 0.433 177.410 176.870 0.179 0.000 1.017 36 L CA 1.936 56.877 54.840 0.167 0.000 1.195 36 L CB -2.648 39.550 42.059 0.232 0.000 1.860 36 L HN 0.988 nan 8.230 nan 0.000 0.691 37 I N -3.227 117.409 120.570 0.110 0.000 2.796 37 I HA 0.366 4.534 4.170 -0.002 0.000 0.277 37 I C 0.366 176.522 176.117 0.064 0.000 1.331 37 I CA -0.731 60.626 61.300 0.095 0.000 0.983 37 I CB 0.930 38.992 38.000 0.104 0.000 1.410 37 I HN -0.057 nan 8.210 nan 0.000 0.561 38 K N 2.703 123.140 120.400 0.062 0.000 2.185 38 K HA 0.264 4.582 4.320 -0.002 0.000 0.271 38 K C -0.426 176.217 176.600 0.071 0.000 1.013 38 K CA -0.634 55.689 56.287 0.060 0.000 0.943 38 K CB 1.069 33.608 32.500 0.065 0.000 0.998 38 K HN 0.437 nan 8.250 nan 0.000 0.468 39 D N 2.734 123.181 120.400 0.078 0.000 2.382 39 D HA -0.043 4.596 4.640 -0.002 0.000 0.259 39 D C 0.084 176.456 176.300 0.121 0.000 1.224 39 D CA 0.193 54.249 54.000 0.094 0.000 0.894 39 D CB 0.765 41.624 40.800 0.098 0.000 1.127 39 D HN 0.152 nan 8.370 nan 0.000 0.487 40 K N 4.558 125.019 120.400 0.103 0.000 2.160 40 K HA -0.104 4.215 4.320 -0.002 0.000 0.263 40 K C 0.385 177.080 176.600 0.159 0.000 1.120 40 K CA 0.285 56.635 56.287 0.105 0.000 1.115 40 K CB -0.818 31.724 32.500 0.070 0.000 0.971 40 K HN 0.401 nan 8.250 nan 0.000 0.400 41 H N 1.792 120.886 119.070 0.040 0.000 1.483 41 H HA -0.296 4.259 4.556 -0.002 0.000 0.099 41 H C 0.256 175.644 175.328 0.099 0.000 1.757 41 H CA 1.676 57.704 56.048 -0.032 0.000 1.888 41 H CB -0.360 29.254 29.762 -0.247 0.000 2.239 41 H HN 0.616 nan 8.280 nan 0.000 0.956 42 I N 0.021 120.928 120.570 0.563 0.000 4.187 42 I HA -0.034 4.135 4.170 -0.002 0.000 0.326 42 I C 0.984 177.194 176.117 0.156 0.000 1.302 42 I CA 0.257 61.738 61.300 0.302 0.000 1.196 42 I CB 0.010 38.132 38.000 0.203 0.000 1.095 42 I HN 0.337 nan 8.210 nan 0.000 0.411 43 D N 1.740 122.173 120.400 0.056 0.000 2.371 43 D HA 0.003 4.642 4.640 -0.002 0.000 0.221 43 D C 0.096 176.357 176.300 -0.065 0.000 0.986 43 D CA 0.719 54.643 54.000 -0.127 0.000 0.899 43 D CB -0.042 40.531 40.800 -0.378 0.000 0.902 43 D HN 0.355 nan 8.370 nan 0.000 0.530 44 N N 0.125 118.826 118.700 0.001 0.000 2.646 44 N HA 0.062 4.801 4.740 -0.002 0.000 0.303 44 N C 0.304 175.865 175.510 0.084 0.000 1.921 44 N CA -0.050 53.018 53.050 0.030 0.000 0.872 44 N CB 1.211 39.703 38.487 0.009 0.000 1.327 44 N HN 0.043 nan 8.380 nan 0.000 0.492 45 K N 0.250 120.713 120.400 0.105 0.000 2.402 45 K HA 0.066 4.384 4.320 -0.002 0.000 0.204 45 K C -0.848 175.880 176.600 0.215 0.000 1.056 45 K CA -0.415 55.956 56.287 0.140 0.000 1.069 45 K CB 0.757 33.333 32.500 0.127 0.000 0.888 45 K HN 0.197 nan 8.250 nan 0.000 0.546 46 Y N -0.764 119.555 120.300 0.032 0.000 2.531 46 Y HA -0.206 4.343 4.550 -0.002 0.000 0.024 46 Y C -2.522 173.397 175.900 0.032 0.000 1.726 46 Y CA -0.538 57.581 58.100 0.032 0.000 1.401 46 Y CB -0.493 37.988 38.460 0.036 0.000 2.048 46 Y HN 0.083 nan 8.280 nan 0.000 0.258 47 P HA -0.090 nan 4.420 nan 0.000 0.226 47 P C 1.008 178.210 177.300 -0.163 0.000 1.146 47 P CA 2.122 64.751 63.100 -0.786 0.000 0.773 47 P CB 0.040 31.415 31.700 -0.542 0.000 0.772 48 R N -1.232 119.235 120.500 -0.055 0.000 2.193 48 R HA -0.034 4.305 4.340 -0.002 0.000 0.229 48 R C 0.599 176.942 176.300 0.073 0.000 1.110 48 R CA 0.428 56.533 56.100 0.009 0.000 0.988 48 R CB -0.527 29.775 30.300 0.003 0.000 0.871 48 R HN 0.164 nan 8.270 nan 0.000 0.458 49 L N 2.450 123.775 121.223 0.171 0.000 2.288 49 L HA 0.155 4.494 4.340 -0.002 0.000 0.283 49 L C -0.287 176.736 176.870 0.256 0.000 1.072 49 L CA -0.255 54.696 54.840 0.185 0.000 0.862 49 L CB 0.461 42.627 42.059 0.178 0.000 1.245 49 L HN -0.057 nan 8.230 nan 0.000 0.432 50 K N 5.419 125.918 120.400 0.166 0.000 2.098 50 K HA 0.741 5.060 4.320 -0.002 0.000 0.258 50 K C -2.507 174.164 176.600 0.118 0.000 0.973 50 K CA -1.546 54.842 56.287 0.169 0.000 0.898 50 K CB 0.595 33.170 32.500 0.125 0.000 1.057 50 K HN 0.370 nan 8.250 nan 0.000 0.447 51 P HA 0.210 nan 4.420 nan 0.000 0.285 51 P C -0.972 176.433 177.300 0.175 0.000 1.269 51 P CA -0.728 62.457 63.100 0.142 0.000 0.844 51 P CB 1.480 33.271 31.700 0.152 0.000 1.094 52 V N -0.119 119.896 119.914 0.168 0.000 2.656 52 V HA 0.829 4.948 4.120 -0.002 0.000 0.307 52 V C -1.318 174.896 176.094 0.200 0.000 1.051 52 V CA -0.899 61.453 62.300 0.087 0.000 0.893 52 V CB 1.202 33.036 31.823 0.019 0.000 0.999 52 V HN 0.742 nan 8.190 nan 0.000 0.426 53 Y N 1.214 121.521 120.300 0.011 0.000 2.521 53 Y HA 0.814 5.363 4.550 -0.002 0.000 0.328 53 Y C 0.140 176.046 175.900 0.010 0.000 1.151 53 Y CA -0.827 57.279 58.100 0.009 0.000 1.054 53 Y CB 0.817 39.284 38.460 0.011 0.000 1.338 53 Y HN 1.092 nan 8.280 nan 0.000 0.453 54 G N 2.899 111.747 108.800 0.080 0.000 2.225 54 G HA2 0.225 4.184 3.960 -0.002 0.000 0.245 54 G HA3 0.225 4.184 3.960 -0.002 0.000 0.245 54 G C -0.726 174.201 174.900 0.043 0.000 1.249 54 G CA -0.514 44.598 45.100 0.021 0.000 0.919 54 G HN 0.795 nan 8.290 nan 0.000 0.486 55 K N 3.871 124.249 120.400 -0.037 0.000 2.316 55 K HA 0.349 4.668 4.320 -0.002 0.000 0.267 55 K C -1.926 174.684 176.600 0.017 0.000 1.025 55 K CA -1.615 54.670 56.287 -0.003 0.000 0.896 55 K CB 1.298 33.746 32.500 -0.086 0.000 1.124 55 K HN 0.401 nan 8.250 nan 0.000 0.451 56 P HA 0.057 nan 4.420 nan 0.000 0.281 56 P C -0.838 176.473 177.300 0.018 0.000 1.252 56 P CA -0.338 62.786 63.100 0.041 0.000 0.778 56 P CB 0.684 32.417 31.700 0.056 0.000 0.895 57 H N 5.762 124.775 119.070 -0.095 0.000 2.928 57 H HA 0.014 4.569 4.556 -0.002 0.000 0.338 57 H C -1.310 173.867 175.328 -0.251 0.000 1.047 57 H CA -1.289 54.660 56.048 -0.164 0.000 1.435 57 H CB 0.990 30.656 29.762 -0.160 0.000 1.428 57 H HN 0.275 nan 8.280 nan 0.000 0.590 58 P HA -0.193 nan 4.420 nan 0.000 0.216 58 P C 1.576 178.733 177.300 -0.238 0.000 1.150 58 P CA 1.018 63.663 63.100 -0.759 0.000 0.843 58 P CB 0.368 31.244 31.700 -1.373 0.000 0.787 59 V N -0.093 119.901 119.914 0.134 0.000 2.283 59 V HA -0.199 3.920 4.120 -0.002 0.000 0.243 59 V C 2.802 178.812 176.094 -0.139 0.000 1.039 59 V CA 1.759 64.028 62.300 -0.051 0.000 1.016 59 V CB -1.128 30.596 31.823 -0.164 0.000 0.650 59 V HN -0.008 nan 8.190 nan 0.000 0.449 60 M N -0.180 119.310 119.600 -0.185 0.000 2.159 60 M HA -0.158 4.321 4.480 -0.002 0.000 0.263 60 M C 2.163 178.419 176.300 -0.073 0.000 1.063 60 M CA 1.704 56.889 55.300 -0.191 0.000 1.110 60 M CB -1.267 31.224 32.600 -0.180 0.000 1.374 60 M HN 0.441 nan 8.290 nan 0.000 0.411 61 E N 0.342 120.542 120.200 0.000 0.000 2.047 61 E HA -0.113 4.236 4.350 -0.002 0.000 0.191 61 E C 1.793 178.440 176.600 0.078 0.000 0.987 61 E CA 2.045 58.477 56.400 0.053 0.000 0.799 61 E CB -0.304 29.467 29.700 0.119 0.000 0.752 61 E HN 0.414 nan 8.360 nan 0.000 0.449 62 T N 0.807 115.434 114.554 0.122 0.000 2.849 62 T HA -0.122 4.226 4.350 -0.002 0.000 0.270 62 T C 1.806 176.566 174.700 0.100 0.000 1.066 62 T CA 1.383 63.586 62.100 0.172 0.000 1.130 62 T CB -0.230 68.750 68.868 0.186 0.000 0.864 62 T HN 0.185 nan 8.240 nan 0.000 0.481 63 I N 0.581 121.151 120.570 -0.000 0.000 2.286 63 I HA -0.067 4.101 4.170 -0.002 0.000 0.245 63 I C 2.625 178.753 176.117 0.019 0.000 1.104 63 I CA 1.138 62.418 61.300 -0.033 0.000 1.397 63 I CB -0.296 37.608 38.000 -0.159 0.000 1.072 63 I HN 0.258 nan 8.210 nan 0.000 0.417 64 E N 1.001 121.207 120.200 0.011 0.000 2.418 64 E HA -0.137 4.212 4.350 -0.002 0.000 0.197 64 E C 2.220 178.838 176.600 0.030 0.000 1.026 64 E CA 0.515 56.929 56.400 0.022 0.000 0.862 64 E CB 0.249 29.955 29.700 0.009 0.000 0.799 64 E HN 0.349 nan 8.360 nan 0.000 0.518 65 R N -0.354 120.173 120.500 0.045 0.000 2.105 65 R HA 0.069 4.407 4.340 -0.002 0.000 0.214 65 R C 2.407 178.761 176.300 0.089 0.000 1.091 65 R CA 0.386 56.492 56.100 0.010 0.000 1.007 65 R CB -0.133 30.135 30.300 -0.052 0.000 0.912 65 R HN 0.246 nan 8.270 nan 0.000 0.450 66 L N 0.455 121.792 121.223 0.191 0.000 2.027 66 L HA -0.088 4.251 4.340 -0.002 0.000 0.206 66 L C 2.802 179.753 176.870 0.135 0.000 1.074 66 L CA 1.171 56.126 54.840 0.191 0.000 0.745 66 L CB -0.453 41.705 42.059 0.165 0.000 0.898 66 L HN 0.137 nan 8.230 nan 0.000 0.433 67 R N -0.019 120.552 120.500 0.118 0.000 2.139 67 R HA -0.264 4.075 4.340 -0.002 0.000 0.243 67 R C 2.237 178.571 176.300 0.056 0.000 1.145 67 R CA 1.761 57.944 56.100 0.138 0.000 0.976 67 R CB -0.020 30.390 30.300 0.183 0.000 0.866 67 R HN 0.247 nan 8.270 nan 0.000 0.449 68 Q N -0.453 119.369 119.800 0.037 0.000 2.302 68 Q HA 0.141 4.480 4.340 -0.002 0.000 0.202 68 Q C 1.727 177.698 176.000 -0.049 0.000 0.936 68 Q CA 1.297 57.105 55.803 0.007 0.000 0.886 68 Q CB 0.119 28.854 28.738 -0.005 0.000 0.986 68 Q HN 0.419 nan 8.270 nan 0.000 0.487 69 A N -0.586 122.195 122.820 -0.065 0.000 1.877 69 A HA -0.199 4.120 4.320 -0.002 0.000 0.216 69 A C 1.717 179.126 177.584 -0.291 0.000 1.186 69 A CA 1.507 53.458 52.037 -0.143 0.000 0.620 69 A CB -0.913 18.027 19.000 -0.099 0.000 0.822 69 A HN 0.486 nan 8.150 nan 0.000 0.443 70 Y N -0.016 119.986 120.300 -0.497 0.000 2.133 70 Y HA -0.125 4.424 4.550 -0.002 0.000 0.287 70 Y C 2.274 177.962 175.900 -0.353 0.000 1.134 70 Y CA 1.556 59.218 58.100 -0.729 0.000 1.133 70 Y CB -0.540 36.959 38.460 -1.601 0.000 0.987 70 Y HN 0.155 nan 8.280 nan 0.000 0.502 71 L N -0.273 120.896 121.223 -0.091 0.000 2.137 71 L HA -0.302 4.037 4.340 -0.002 0.000 0.213 71 L C 2.115 179.040 176.870 0.091 0.000 1.085 71 L CA 1.491 56.407 54.840 0.126 0.000 0.760 71 L CB -0.490 41.660 42.059 0.151 0.000 0.893 71 L HN 0.222 nan 8.230 nan 0.000 0.434 72 R N -0.852 119.657 120.500 0.015 0.000 2.299 72 R HA 0.050 4.389 4.340 -0.002 0.000 0.197 72 R C 1.704 178.019 176.300 0.026 0.000 0.971 72 R CA 0.467 56.574 56.100 0.011 0.000 1.030 72 R CB 0.043 30.328 30.300 -0.026 0.000 0.932 72 R HN 0.398 nan 8.270 nan 0.000 0.477 73 M N -1.088 118.545 119.600 0.055 0.000 2.371 73 M HA 0.192 4.671 4.480 -0.002 0.000 0.246 73 M C 0.755 177.227 176.300 0.286 0.000 1.103 73 M CA 0.309 55.690 55.300 0.135 0.000 1.010 73 M CB 1.364 34.001 32.600 0.063 0.000 1.457 73 M HN 0.385 nan 8.290 nan 0.000 0.486 74 G N 0.633 109.581 108.800 0.246 0.000 2.175 74 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.244 74 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.244 74 G C -0.023 175.036 174.900 0.266 0.000 0.982 74 G CA -0.498 44.723 45.100 0.200 0.000 0.641 74 G HN 0.328 nan 8.290 nan 0.000 0.527 75 F N 1.738 121.786 119.950 0.163 0.000 2.563 75 F HA 0.403 4.929 4.527 -0.002 0.000 0.363 75 F C 1.063 177.123 175.800 0.433 0.000 1.123 75 F CA 0.009 58.193 58.000 0.307 0.000 1.307 75 F CB 0.689 39.955 39.000 0.444 0.000 1.115 75 F HN 0.217 nan 8.300 nan 0.000 0.592 76 E N 2.835 123.276 120.200 0.402 0.000 2.229 76 E HA 0.093 4.442 4.350 -0.002 0.000 0.283 76 E C -0.553 176.036 176.600 -0.018 0.000 1.030 76 E CA -0.529 55.992 56.400 0.203 0.000 0.836 76 E CB 0.599 30.339 29.700 0.067 0.000 1.068 76 E HN 0.662 nan 8.360 nan 0.000 0.401 77 E N 4.863 124.903 120.200 -0.267 0.000 2.316 77 E HA 0.099 4.448 4.350 -0.002 0.000 0.275 77 E C -0.501 175.857 176.600 -0.404 0.000 1.029 77 E CA -0.192 55.672 56.400 -0.894 0.000 0.871 77 E CB 0.573 29.919 29.700 -0.591 0.000 1.022 77 E HN 0.429 nan 8.360 nan 0.000 0.418 78 M N 3.478 122.853 119.600 -0.376 0.000 2.745 78 M HA 0.492 4.971 4.480 -0.002 0.000 0.290 78 M C -0.635 175.560 176.300 -0.175 0.000 1.262 78 M CA -0.848 54.368 55.300 -0.139 0.000 0.795 78 M CB 1.469 34.115 32.600 0.076 0.000 1.758 78 M HN 0.510 nan 8.290 nan 0.000 0.461 79 I N 2.198 122.686 120.570 -0.135 0.000 2.560 79 I HA 0.220 4.389 4.170 -0.002 0.000 0.278 79 I C -0.742 175.276 176.117 -0.165 0.000 1.089 79 I CA -0.571 60.635 61.300 -0.156 0.000 1.086 79 I CB 1.284 39.221 38.000 -0.104 0.000 1.202 79 I HN 0.530 nan 8.210 nan 0.000 0.471 80 N N 7.226 125.759 118.700 -0.278 0.000 2.503 80 N HA 0.304 5.043 4.740 -0.002 0.000 0.267 80 N C -2.305 173.104 175.510 -0.168 0.000 1.214 80 N CA -1.034 51.853 53.050 -0.271 0.000 0.959 80 N CB 0.594 38.770 38.487 -0.518 0.000 1.142 80 N HN 0.305 nan 8.380 nan 0.000 0.455 81 P HA 0.000 nan 4.420 nan 0.000 0.264 81 P C 0.654 177.912 177.300 -0.070 0.000 1.193 81 P CA -0.080 62.980 63.100 -0.067 0.000 0.763 81 P CB 0.897 32.575 31.700 -0.037 0.000 0.810 82 V N 3.818 123.705 119.914 -0.044 0.000 2.535 82 V HA -0.037 4.082 4.120 -0.002 0.000 0.246 82 V C 1.357 177.444 176.094 -0.012 0.000 1.045 82 V CA 1.183 63.479 62.300 -0.007 0.000 1.058 82 V CB -0.356 31.492 31.823 0.042 0.000 0.689 82 V HN 0.466 nan 8.190 nan 0.000 0.461 83 I N 1.902 122.446 120.570 -0.042 0.000 2.330 83 I HA 0.389 4.558 4.170 -0.002 0.000 0.289 83 I C -0.502 175.570 176.117 -0.074 0.000 1.001 83 I CA -0.454 60.802 61.300 -0.073 0.000 1.193 83 I CB 1.468 39.418 38.000 -0.085 0.000 1.345 83 I HN 0.017 nan 8.210 nan 0.000 0.461 84 V N 2.019 121.876 119.914 -0.095 0.000 2.919 84 V HA 0.546 4.664 4.120 -0.002 0.000 0.316 84 V C -0.379 175.634 176.094 -0.135 0.000 1.077 84 V CA -0.820 61.426 62.300 -0.090 0.000 0.977 84 V CB 2.157 33.935 31.823 -0.075 0.000 1.039 84 V HN 0.634 nan 8.190 nan 0.000 0.441 85 D N 1.633 121.967 120.400 -0.110 0.000 2.302 85 D HA 0.119 4.758 4.640 -0.002 0.000 0.248 85 D C 1.321 177.511 176.300 -0.183 0.000 1.094 85 D CA 0.328 54.248 54.000 -0.133 0.000 0.897 85 D CB 1.910 42.660 40.800 -0.083 0.000 1.200 85 D HN 0.914 nan 8.370 nan 0.000 0.429 86 E N 3.054 123.115 120.200 -0.231 0.000 2.233 86 E HA -0.285 4.064 4.350 -0.002 0.000 0.199 86 E C 1.809 178.191 176.600 -0.365 0.000 1.004 86 E CA 1.062 57.276 56.400 -0.309 0.000 0.819 86 E CB -0.287 29.283 29.700 -0.217 0.000 0.738 86 E HN 0.539 nan 8.360 nan 0.000 0.478 87 M N 0.602 120.073 119.600 -0.215 0.000 2.200 87 M HA -0.113 4.366 4.480 -0.002 0.000 0.265 87 M C 1.697 177.959 176.300 -0.064 0.000 1.066 87 M CA 1.399 56.626 55.300 -0.121 0.000 1.127 87 M CB 0.174 32.750 32.600 -0.039 0.000 1.379 87 M HN -0.037 nan 8.290 nan 0.000 0.420 88 E N 0.468 120.627 120.200 -0.069 0.000 2.209 88 E HA -0.214 4.135 4.350 -0.002 0.000 0.196 88 E C 1.903 178.516 176.600 0.021 0.000 0.993 88 E CA 1.272 57.680 56.400 0.014 0.000 0.819 88 E CB -0.529 29.198 29.700 0.045 0.000 0.745 88 E HN 0.664 nan 8.360 nan 0.000 0.477 89 I N -0.473 120.047 120.570 -0.083 0.000 2.617 89 I HA -0.189 3.980 4.170 -0.002 0.000 0.256 89 I C 1.919 178.088 176.117 0.088 0.000 1.167 89 I CA 0.614 61.861 61.300 -0.089 0.000 1.469 89 I CB 0.012 37.861 38.000 -0.253 0.000 1.098 89 I HN 0.064 nan 8.210 nan 0.000 0.436 90 Y N 1.112 121.398 120.300 -0.023 0.000 2.242 90 Y HA -0.233 4.316 4.550 -0.002 0.000 0.291 90 Y C 2.509 178.423 175.900 0.023 0.000 1.137 90 Y CA 0.778 58.882 58.100 0.008 0.000 1.181 90 Y CB 0.051 38.505 38.460 -0.009 0.000 0.989 90 Y HN 0.107 nan 8.280 nan 0.000 0.527 91 K N 0.127 120.627 120.400 0.166 0.000 2.057 91 K HA -0.203 4.116 4.320 -0.002 0.000 0.206 91 K C 1.971 178.631 176.600 0.101 0.000 1.050 91 K CA 1.473 57.815 56.287 0.091 0.000 0.935 91 K CB -0.135 32.338 32.500 -0.045 0.000 0.715 91 K HN 0.452 nan 8.250 nan 0.000 0.439 92 Q N -0.433 119.376 119.800 0.015 0.000 1.994 92 Q HA -0.079 4.260 4.340 -0.002 0.000 0.198 92 Q C 1.976 177.961 176.000 -0.025 0.000 0.976 92 Q CA 1.396 57.038 55.803 -0.269 0.000 0.828 92 Q CB -0.073 28.285 28.738 -0.634 0.000 0.894 92 Q HN 0.173 nan 8.270 nan 0.000 0.432 93 F N -0.391 119.514 119.950 -0.075 0.000 2.123 93 F HA 0.101 4.627 4.527 -0.002 0.000 0.289 93 F C 1.743 177.578 175.800 0.058 0.000 1.099 93 F CA 1.406 59.431 58.000 0.042 0.000 1.234 93 F CB -0.644 38.382 39.000 0.044 0.000 1.034 93 F HN 0.301 nan 8.300 nan 0.000 0.479 94 G N 0.055 109.016 108.800 0.268 0.000 2.503 94 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.235 94 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.235 94 G C -1.945 172.978 174.900 0.037 0.000 1.179 94 G CA -0.226 44.934 45.100 0.100 0.000 0.944 94 G HN 0.074 nan 8.290 nan 0.000 0.580 95 P HA 0.067 nan 4.420 nan 0.000 0.227 95 P C 1.231 178.560 177.300 0.050 0.000 1.145 95 P CA 1.773 64.858 63.100 -0.024 0.000 0.769 95 P CB 0.049 31.740 31.700 -0.015 0.000 0.769 96 E N -0.616 119.667 120.200 0.138 0.000 2.251 96 E HA 0.015 4.364 4.350 -0.002 0.000 0.194 96 E C 1.957 178.695 176.600 0.231 0.000 0.964 96 E CA 0.400 56.922 56.400 0.204 0.000 0.868 96 E CB -0.315 29.557 29.700 0.286 0.000 0.828 96 E HN 0.021 nan 8.360 nan 0.000 0.481 97 A N 2.132 125.116 122.820 0.274 0.000 1.997 97 A HA -0.247 4.072 4.320 -0.002 0.000 0.221 97 A C 2.250 179.921 177.584 0.145 0.000 1.172 97 A CA 2.017 54.139 52.037 0.141 0.000 0.645 97 A CB -0.954 18.255 19.000 0.347 0.000 0.813 97 A HN 0.557 nan 8.150 nan 0.000 0.454 98 M N -2.220 117.507 119.600 0.211 0.000 2.706 98 M HA 0.188 4.667 4.480 -0.002 0.000 0.251 98 M C 1.540 177.887 176.300 0.077 0.000 1.070 98 M CA 1.498 56.899 55.300 0.168 0.000 1.073 98 M CB -0.316 32.350 32.600 0.110 0.000 1.449 98 M HN 0.278 nan 8.290 nan 0.000 0.531 99 A N 0.025 122.880 122.820 0.058 0.000 2.074 99 A HA 0.226 4.545 4.320 -0.002 0.000 0.200 99 A C 1.885 179.465 177.584 -0.006 0.000 1.335 99 A CA 0.360 52.417 52.037 0.034 0.000 0.922 99 A CB -0.261 18.775 19.000 0.060 0.000 0.972 99 A HN 0.274 nan 8.150 nan 0.000 0.475 100 V N 0.526 120.404 119.914 -0.059 0.000 2.548 100 V HA -0.074 4.045 4.120 -0.002 0.000 0.249 100 V C 2.086 178.073 176.094 -0.177 0.000 1.055 100 V CA 1.598 63.800 62.300 -0.163 0.000 1.065 100 V CB -0.446 31.092 31.823 -0.475 0.000 0.681 100 V HN 0.538 nan 8.190 nan 0.000 0.462 101 L N 0.471 121.605 121.223 -0.149 0.000 2.447 101 L HA -0.171 4.168 4.340 -0.002 0.000 0.225 101 L C 2.357 179.198 176.870 -0.049 0.000 1.148 101 L CA 1.768 56.553 54.840 -0.091 0.000 0.808 101 L CB -0.785 41.261 42.059 -0.022 0.000 0.928 101 L HN 0.485 nan 8.230 nan 0.000 0.448 102 D N 1.936 122.301 120.400 -0.059 0.000 2.311 102 D HA -0.188 4.450 4.640 -0.002 0.000 0.212 102 D C 1.120 177.364 176.300 -0.094 0.000 0.972 102 D CA 0.780 54.745 54.000 -0.057 0.000 0.887 102 D CB 0.309 41.084 40.800 -0.040 0.000 0.915 102 D HN 0.479 nan 8.370 nan 0.000 0.497 103 R N -0.401 120.026 120.500 -0.123 0.000 2.886 103 R HA 0.462 4.801 4.340 -0.002 0.000 0.306 103 R C -1.187 174.967 176.300 -0.243 0.000 1.300 103 R CA -0.574 55.414 56.100 -0.187 0.000 1.441 103 R CB -0.473 29.749 30.300 -0.130 0.000 1.328 103 R HN -0.112 nan 8.270 nan 0.000 0.629 104 C N 1.417 120.566 119.300 -0.253 0.000 2.607 104 C HA 0.458 4.917 4.460 -0.002 0.000 0.350 104 C C -0.666 174.248 174.990 -0.126 0.000 1.101 104 C CA -1.027 57.858 59.018 -0.220 0.000 1.282 104 C CB 0.425 28.072 27.740 -0.154 0.000 1.825 104 C HN 0.558 nan 8.230 nan 0.000 0.460 105 F N 2.207 122.179 119.950 0.036 0.000 2.429 105 F HA 0.412 4.938 4.527 -0.002 0.000 0.348 105 F C 0.252 176.061 175.800 0.016 0.000 1.109 105 F CA 0.170 58.203 58.000 0.054 0.000 1.232 105 F CB 0.332 39.307 39.000 -0.043 0.000 1.157 105 F HN 0.456 nan 8.300 nan 0.000 0.564 106 Y N 2.754 123.116 120.300 0.104 0.000 2.352 106 Y HA 0.464 5.013 4.550 -0.002 0.000 0.339 106 Y C -0.290 175.601 175.900 -0.015 0.000 0.992 106 Y CA -1.152 56.952 58.100 0.008 0.000 1.100 106 Y CB 1.042 39.493 38.460 -0.015 0.000 1.192 106 Y HN 0.271 nan 8.280 nan 0.000 0.458 107 L N 2.820 124.070 121.223 0.046 0.000 2.464 107 L HA 0.627 4.966 4.340 -0.002 0.000 0.264 107 L C 0.192 177.075 176.870 0.021 0.000 1.199 107 L CA 0.097 54.932 54.840 -0.008 0.000 0.818 107 L CB 0.306 42.329 42.059 -0.060 0.000 1.102 107 L HN 0.787 nan 8.230 nan 0.000 0.473 108 A N 0.009 122.824 122.820 -0.009 0.000 2.608 108 A HA 0.863 5.182 4.320 -0.002 0.000 0.292 108 A C -0.566 177.005 177.584 -0.022 0.000 1.066 108 A CA 0.117 52.151 52.037 -0.005 0.000 0.676 108 A CB 1.318 20.318 19.000 0.001 0.000 1.277 108 A HN 0.861 nan 8.150 nan 0.000 0.413 109 G N -0.627 108.163 108.800 -0.017 0.000 2.749 109 G HA2 0.579 4.538 3.960 -0.002 0.000 0.300 109 G HA3 0.579 4.538 3.960 -0.002 0.000 0.300 109 G C -0.936 173.956 174.900 -0.014 0.000 1.352 109 G CA -0.709 44.378 45.100 -0.021 0.000 0.789 109 G HN 1.311 nan 8.290 nan 0.000 0.509 110 L N 2.786 124.004 121.223 -0.009 0.000 2.698 110 L HA 0.228 4.567 4.340 -0.002 0.000 0.272 110 L C -1.261 175.625 176.870 0.026 0.000 1.154 110 L CA -0.383 54.462 54.840 0.009 0.000 0.964 110 L CB -0.098 41.977 42.059 0.026 0.000 1.272 110 L HN 0.415 nan 8.230 nan 0.000 0.483 111 P HA 0.400 nan 4.420 nan 0.000 0.346 111 P C -1.078 176.254 177.300 0.054 0.000 1.306 111 P CA -0.603 62.517 63.100 0.033 0.000 0.778 111 P CB 1.087 32.799 31.700 0.020 0.000 1.710 112 R N 0.051 120.580 120.500 0.047 0.000 2.473 112 R HA 0.291 4.630 4.340 -0.002 0.000 0.303 112 R C -1.775 174.553 176.300 0.046 0.000 1.002 112 R CA -1.377 54.756 56.100 0.055 0.000 0.884 112 R CB 1.686 32.012 30.300 0.044 0.000 1.173 112 R HN 0.369 nan 8.270 nan 0.000 0.464 113 P HA -0.136 nan 4.420 nan 0.000 0.236 113 P C -0.748 176.570 177.300 0.029 0.000 1.172 113 P CA 0.579 63.707 63.100 0.045 0.000 0.759 113 P CB 0.193 31.931 31.700 0.064 0.000 0.843 114 D N -0.721 119.695 120.400 0.027 0.000 2.699 114 D HA -0.112 4.527 4.640 -0.002 0.000 0.239 114 D C 1.145 177.451 176.300 0.010 0.000 1.136 114 D CA 0.924 54.934 54.000 0.016 0.000 0.668 114 D CB -1.521 39.286 40.800 0.012 0.000 1.060 114 D HN 0.285 nan 8.370 nan 0.000 0.429 115 V N -3.038 116.883 119.914 0.011 0.000 3.052 115 V HA 0.450 4.568 4.120 -0.002 0.000 0.254 115 V C 1.260 177.349 176.094 -0.008 0.000 1.100 115 V CA 1.718 64.017 62.300 -0.000 0.000 1.112 115 V CB 0.881 32.702 31.823 -0.005 0.000 0.738 115 V HN 0.423 nan 8.190 nan 0.000 0.469 116 G N -1.402 107.396 108.800 -0.004 0.000 2.753 116 G HA2 0.478 4.437 3.960 -0.002 0.000 0.303 116 G HA3 0.478 4.437 3.960 -0.002 0.000 0.303 116 G C -0.346 174.550 174.900 -0.006 0.000 1.242 116 G CA -0.270 44.824 45.100 -0.009 0.000 0.810 116 G HN 0.794 nan 8.290 nan 0.000 0.515 117 L N -1.017 120.200 121.223 -0.010 0.000 4.625 117 L HA -0.126 4.213 4.340 -0.002 0.000 0.428 117 L C 1.118 177.985 176.870 -0.004 0.000 1.129 117 L CA 2.598 57.433 54.840 -0.008 0.000 0.978 117 L CB -1.148 40.907 42.059 -0.006 0.000 2.043 117 L HN 2.129 nan 8.230 nan 0.000 0.847 118 G N -1.960 106.837 108.800 -0.005 0.000 4.178 118 G HA2 -0.055 3.903 3.960 -0.002 0.000 0.188 118 G HA3 -0.055 3.903 3.960 -0.002 0.000 0.188 118 G C 0.609 175.506 174.900 -0.004 0.000 0.968 118 G CA 0.320 45.418 45.100 -0.003 0.000 0.965 118 G HN 0.322 nan 8.290 nan 0.000 0.396 119 N N 0.950 119.647 118.700 -0.005 0.000 2.280 119 N HA 0.090 4.829 4.740 -0.002 0.000 0.192 119 N C 0.570 176.075 175.510 -0.009 0.000 1.109 119 N CA 0.245 53.291 53.050 -0.006 0.000 0.855 119 N CB 0.296 38.781 38.487 -0.005 0.000 0.974 119 N HN 0.387 nan 8.380 nan 0.000 0.482 120 E N 0.781 120.974 120.200 -0.010 0.000 1.842 120 E HA 0.005 4.354 4.350 -0.002 0.000 0.278 120 E C 0.004 176.596 176.600 -0.013 0.000 1.171 120 E CA 0.106 56.497 56.400 -0.014 0.000 1.127 120 E CB -0.008 29.682 29.700 -0.016 0.000 1.100 120 E HN 0.117 nan 8.360 nan 0.000 0.456 121 K N 1.473 121.866 120.400 -0.012 0.000 2.511 121 K HA 0.065 4.384 4.320 -0.002 0.000 0.206 121 K C 0.976 177.569 176.600 -0.011 0.000 1.333 121 K CA 0.631 56.911 56.287 -0.011 0.000 0.957 121 K CB 1.272 33.767 32.500 -0.009 0.000 1.172 121 K HN 0.335 nan 8.250 nan 0.000 0.547 122 V N -1.126 118.781 119.914 -0.011 0.000 3.111 122 V HA 0.427 4.545 4.120 -0.002 0.000 0.343 122 V C -0.431 175.654 176.094 -0.013 0.000 1.417 122 V CA -0.395 61.898 62.300 -0.011 0.000 1.142 122 V CB 0.333 32.151 31.823 -0.010 0.000 1.114 122 V HN 0.170 nan 8.190 nan 0.000 0.520 123 E N 0.229 120.419 120.200 -0.016 0.000 2.367 123 E HA 0.580 4.928 4.350 -0.002 0.000 0.292 123 E C -0.807 175.779 176.600 -0.023 0.000 0.900 123 E CA -0.222 56.166 56.400 -0.019 0.000 0.807 123 E CB 2.366 32.054 29.700 -0.020 0.000 1.337 123 E HN 0.224 nan 8.360 nan 0.000 0.394 124 I N 4.701 125.257 120.570 -0.025 0.000 4.818 124 I HA 0.067 4.236 4.170 -0.002 0.000 0.403 124 I C -0.473 175.628 176.117 -0.027 0.000 0.873 124 I CA 0.201 61.484 61.300 -0.028 0.000 1.509 124 I CB 0.512 38.497 38.000 -0.025 0.000 2.852 124 I HN 0.590 nan 8.210 nan 0.000 0.867 125 I N -1.001 119.555 120.570 -0.023 0.000 3.771 125 I HA 0.410 4.579 4.170 -0.002 0.000 0.327 125 I C 1.194 177.298 176.117 -0.022 0.000 1.435 125 I CA 0.059 61.347 61.300 -0.021 0.000 1.259 125 I CB -0.214 37.775 38.000 -0.017 0.000 1.292 125 I HN 0.059 nan 8.210 nan 0.000 0.429 126 K N 2.214 122.597 120.400 -0.027 0.000 2.313 126 K HA 0.266 4.585 4.320 -0.002 0.000 0.215 126 K C 0.154 176.734 176.600 -0.033 0.000 1.109 126 K CA 0.656 56.926 56.287 -0.028 0.000 0.895 126 K CB 0.267 32.748 32.500 -0.032 0.000 1.234 126 K HN 0.397 nan 8.250 nan 0.000 0.463 127 N N 1.502 120.175 118.700 -0.045 0.000 2.439 127 N HA 0.247 4.986 4.740 -0.002 0.000 0.249 127 N C -0.704 174.780 175.510 -0.043 0.000 1.003 127 N CA -0.082 52.936 53.050 -0.053 0.000 0.942 127 N CB 0.998 39.431 38.487 -0.090 0.000 1.115 127 N HN 0.115 nan 8.380 nan 0.000 0.505 128 L N 1.753 122.959 121.223 -0.028 0.000 3.267 128 L HA 0.414 4.753 4.340 -0.002 0.000 0.289 128 L C 0.438 177.304 176.870 -0.008 0.000 1.260 128 L CA -0.356 54.473 54.840 -0.018 0.000 1.034 128 L CB 0.659 42.709 42.059 -0.015 0.000 1.413 128 L HN 0.693 nan 8.230 nan 0.000 0.594 129 G N 1.944 110.741 108.800 -0.005 0.000 2.299 129 G HA2 0.004 3.963 3.960 -0.002 0.000 0.219 129 G HA3 0.004 3.963 3.960 -0.002 0.000 0.219 129 G C -0.358 174.551 174.900 0.016 0.000 2.786 129 G CA -0.742 44.365 45.100 0.012 0.000 1.025 129 G HN 0.265 nan 8.290 nan 0.000 0.582 130 I N -0.928 119.658 120.570 0.026 0.000 2.781 130 I HA 0.500 4.669 4.170 -0.002 0.000 0.303 130 I C -0.869 175.284 176.117 0.060 0.000 1.161 130 I CA -0.446 60.874 61.300 0.033 0.000 1.341 130 I CB -0.073 37.938 38.000 0.019 0.000 1.585 130 I HN -0.002 nan 8.210 nan 0.000 0.567 131 D N 3.242 123.670 120.400 0.047 0.000 2.579 131 D HA 0.505 5.144 4.640 -0.002 0.000 0.257 131 D C -0.186 176.131 176.300 0.028 0.000 1.176 131 D CA -0.406 53.621 54.000 0.045 0.000 0.914 131 D CB 2.923 43.753 40.800 0.050 0.000 1.431 131 D HN 0.434 nan 8.370 nan 0.000 0.454 132 I N -1.636 118.949 120.570 0.024 0.000 2.931 132 I HA 0.446 4.615 4.170 -0.002 0.000 0.322 132 I C -1.134 174.991 176.117 0.013 0.000 1.446 132 I CA -0.438 60.872 61.300 0.017 0.000 0.825 132 I CB 0.471 38.480 38.000 0.015 0.000 2.195 132 I HN -0.006 nan 8.210 nan 0.000 0.608 133 D N 1.027 121.434 120.400 0.012 0.000 3.603 133 D HA 0.338 4.976 4.640 -0.002 0.000 0.280 133 D C -0.892 175.411 176.300 0.006 0.000 1.435 133 D CA -0.439 53.566 54.000 0.009 0.000 1.005 133 D CB 0.731 41.538 40.800 0.011 0.000 1.321 133 D HN 0.427 nan 8.370 nan 0.000 0.639 134 E N 0.365 120.568 120.200 0.005 0.000 2.212 134 E HA 0.429 4.778 4.350 -0.002 0.000 0.270 134 E C -1.206 175.393 176.600 -0.002 0.000 0.956 134 E CA -0.355 56.045 56.400 0.001 0.000 0.825 134 E CB 1.038 30.738 29.700 0.000 0.000 1.167 134 E HN 0.271 nan 8.360 nan 0.000 0.400 135 E N 3.297 123.491 120.200 -0.009 0.000 2.761 135 E HA 0.169 4.518 4.350 -0.002 0.000 0.266 135 E C -1.019 175.562 176.600 -0.032 0.000 1.097 135 E CA -0.402 55.986 56.400 -0.021 0.000 0.773 135 E CB 1.379 31.067 29.700 -0.019 0.000 1.453 135 E HN 0.346 nan 8.360 nan 0.000 0.388 136 K N 2.041 122.420 120.400 -0.035 0.000 2.323 136 K HA -0.023 4.295 4.320 -0.002 0.000 0.259 136 K C 0.446 177.014 176.600 -0.053 0.000 0.993 136 K CA 0.066 56.330 56.287 -0.039 0.000 0.866 136 K CB 0.308 32.786 32.500 -0.036 0.000 0.997 136 K HN 0.248 nan 8.250 nan 0.000 0.524 137 K N -0.086 120.287 120.400 -0.046 0.000 1.782 137 K HA -0.268 4.051 4.320 -0.002 0.000 0.503 137 K C 0.364 176.938 176.600 -0.043 0.000 1.802 137 K CA 1.990 58.248 56.287 -0.048 0.000 0.860 137 K CB -0.926 31.532 32.500 -0.070 0.000 1.373 137 K HN 0.996 nan 8.250 nan 0.000 0.711 138 E N 0.390 120.564 120.200 -0.044 0.000 2.646 138 E HA 0.371 4.720 4.350 -0.002 0.000 0.181 138 E C -0.129 176.447 176.600 -0.040 0.000 0.715 138 E CA -0.914 55.465 56.400 -0.036 0.000 1.031 138 E CB 0.595 30.279 29.700 -0.028 0.000 1.878 138 E HN 0.447 nan 8.360 nan 0.000 0.370 139 R N 0.696 121.177 120.500 -0.032 0.000 3.572 139 R HA 0.085 4.423 4.340 -0.002 0.000 0.186 139 R C -0.705 175.575 176.300 -0.034 0.000 1.727 139 R CA -0.025 56.057 56.100 -0.030 0.000 1.267 139 R CB -0.776 29.510 30.300 -0.023 0.000 1.318 139 R HN 0.290 nan 8.270 nan 0.000 0.718 140 L N 4.345 125.541 121.223 -0.045 0.000 2.959 140 L HA 0.301 4.640 4.340 -0.002 0.000 0.236 140 L C 0.055 176.899 176.870 -0.044 0.000 1.296 140 L CA -0.182 54.629 54.840 -0.047 0.000 1.047 140 L CB 0.526 42.546 42.059 -0.065 0.000 1.395 140 L HN 0.291 nan 8.230 nan 0.000 0.492 141 R N 1.914 122.397 120.500 -0.029 0.000 2.526 141 R HA -0.029 4.310 4.340 -0.002 0.000 0.319 141 R C 0.188 176.488 176.300 0.001 0.000 0.888 141 R CA 0.348 56.440 56.100 -0.014 0.000 1.127 141 R CB -0.334 29.958 30.300 -0.014 0.000 0.888 141 R HN 0.473 nan 8.270 nan 0.000 0.410 142 E N 1.219 121.436 120.200 0.029 0.000 7.825 142 E HA -0.226 4.122 4.350 -0.002 0.000 0.465 142 E C -0.844 175.808 176.600 0.087 0.000 0.585 142 E CA 0.482 56.935 56.400 0.089 0.000 1.026 142 E CB 0.127 29.875 29.700 0.080 0.000 0.978 142 E HN 0.384 nan 8.360 nan 0.000 0.265 143 V N 3.925 123.947 119.914 0.181 0.000 3.110 143 V HA 0.116 4.235 4.120 -0.002 0.000 0.233 143 V C 0.330 176.593 176.094 0.282 0.000 1.550 143 V CA 0.257 62.671 62.300 0.190 0.000 1.186 143 V CB 0.537 32.444 31.823 0.139 0.000 1.052 143 V HN 0.553 nan 8.190 nan 0.000 0.452 144 L N 1.582 123.027 121.223 0.370 0.000 2.494 144 L HA 0.416 4.755 4.340 -0.002 0.000 0.251 144 L C 0.390 177.471 176.870 0.351 0.000 1.119 144 L CA -0.300 54.701 54.840 0.267 0.000 1.026 144 L CB 0.174 42.297 42.059 0.106 0.000 1.370 144 L HN 0.327 nan 8.230 nan 0.000 0.426 145 H N 2.953 122.174 119.070 0.252 0.000 3.262 145 H HA 0.202 4.757 4.556 -0.002 0.000 0.270 145 H C 0.202 175.719 175.328 0.316 0.000 1.431 145 H CA 0.073 56.318 56.048 0.328 0.000 1.237 145 H CB -0.272 29.583 29.762 0.156 0.000 1.443 145 H HN 0.444 nan 8.280 nan 0.000 0.609 146 L N 1.936 123.249 121.223 0.150 0.000 2.923 146 L HA 0.155 4.494 4.340 -0.002 0.000 0.231 146 L C -0.175 176.618 176.870 -0.127 0.000 1.300 146 L CA -0.331 54.496 54.840 -0.021 0.000 1.184 146 L CB -0.419 41.596 42.059 -0.074 0.000 1.511 146 L HN 0.388 nan 8.230 nan 0.000 0.448 147 Y N 0.753 120.933 120.300 -0.201 0.000 2.581 147 Y HA 0.060 4.608 4.550 -0.002 0.000 0.221 147 Y C 2.055 177.882 175.900 -0.121 0.000 1.013 147 Y CA -0.014 57.999 58.100 -0.145 0.000 1.293 147 Y CB -0.199 38.166 38.460 -0.158 0.000 1.082 147 Y HN 0.152 nan 8.280 nan 0.000 0.482 148 K N 1.216 121.660 120.400 0.074 0.000 2.458 148 K HA 0.093 4.411 4.320 -0.002 0.000 0.194 148 K C 0.199 176.795 176.600 -0.006 0.000 1.024 148 K CA 0.370 56.670 56.287 0.020 0.000 1.108 148 K CB 0.071 32.581 32.500 0.017 0.000 0.846 148 K HN 0.066 nan 8.250 nan 0.000 0.518 149 K N 1.501 121.883 120.400 -0.030 0.000 2.432 149 K HA 0.149 4.467 4.320 -0.002 0.000 0.226 149 K C -0.447 176.153 176.600 0.001 0.000 1.057 149 K CA -0.132 56.151 56.287 -0.006 0.000 1.034 149 K CB 0.328 32.833 32.500 0.007 0.000 1.561 149 K HN 0.385 nan 8.250 nan 0.000 0.492 150 G N 2.654 111.455 108.800 0.001 0.000 2.370 150 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.295 150 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.295 150 G C 0.157 175.046 174.900 -0.017 0.000 1.045 150 G CA 0.049 45.147 45.100 -0.003 0.000 1.199 150 G HN 0.781 nan 8.290 nan 0.000 0.513 151 A N 0.946 123.752 122.820 -0.024 0.000 2.569 151 A HA 0.372 4.690 4.320 -0.002 0.000 0.288 151 A C 0.997 178.549 177.584 -0.054 0.000 1.326 151 A CA 0.505 52.514 52.037 -0.047 0.000 0.978 151 A CB -0.293 18.682 19.000 -0.041 0.000 1.054 151 A HN 0.962 nan 8.150 nan 0.000 0.558 152 I N 4.241 124.774 120.570 -0.062 0.000 2.317 152 I HA 0.215 4.384 4.170 -0.002 0.000 0.286 152 I C -0.280 175.786 176.117 -0.086 0.000 1.119 152 I CA -0.239 61.025 61.300 -0.059 0.000 1.228 152 I CB -0.183 37.791 38.000 -0.043 0.000 1.476 152 I HN 0.775 nan 8.210 nan 0.000 0.514 153 D N 2.759 123.105 120.400 -0.090 0.000 2.825 153 D HA 0.567 5.206 4.640 -0.002 0.000 0.327 153 D C 0.375 176.625 176.300 -0.084 0.000 1.277 153 D CA -0.380 53.555 54.000 -0.108 0.000 0.950 153 D CB 2.084 42.796 40.800 -0.148 0.000 1.438 153 D HN 0.313 nan 8.370 nan 0.000 0.526 154 G N -0.784 107.965 108.800 -0.086 0.000 3.246 154 G HA2 -0.027 3.932 3.960 -0.002 0.000 0.218 154 G HA3 -0.027 3.932 3.960 -0.002 0.000 0.218 154 G C -0.488 174.374 174.900 -0.064 0.000 0.978 154 G CA 0.028 45.088 45.100 -0.066 0.000 0.825 154 G HN 0.573 nan 8.290 nan 0.000 0.546 155 D N 0.272 120.626 120.400 -0.075 0.000 2.727 155 D HA 0.410 5.049 4.640 -0.002 0.000 0.264 155 D C -0.104 176.144 176.300 -0.087 0.000 1.101 155 D CA -0.002 53.956 54.000 -0.070 0.000 1.122 155 D CB 1.297 42.060 40.800 -0.062 0.000 1.390 155 D HN 0.223 nan 8.370 nan 0.000 0.606 156 D N -0.423 119.930 120.400 -0.077 0.000 2.387 156 D HA 0.109 4.748 4.640 -0.002 0.000 0.264 156 D C 0.977 177.217 176.300 -0.100 0.000 1.216 156 D CA -0.354 53.594 54.000 -0.087 0.000 1.138 156 D CB 0.203 40.966 40.800 -0.061 0.000 1.176 156 D HN 0.406 nan 8.370 nan 0.000 0.522 157 L N -0.006 121.171 121.223 -0.077 0.000 3.970 157 L HA -0.245 4.094 4.340 -0.002 0.000 0.425 157 L C 1.754 178.552 176.870 -0.120 0.000 1.162 157 L CA 0.229 55.027 54.840 -0.069 0.000 0.968 157 L CB -1.886 40.140 42.059 -0.055 0.000 1.896 157 L HN 0.295 nan 8.230 nan 0.000 1.006 158 V N 0.225 120.025 119.914 -0.191 0.000 2.227 158 V HA -0.251 3.868 4.120 -0.002 0.000 0.249 158 V C 0.987 176.791 176.094 -0.482 0.000 1.046 158 V CA 2.207 64.258 62.300 -0.415 0.000 1.015 158 V CB -0.064 31.453 31.823 -0.510 0.000 0.648 158 V HN 0.238 nan 8.190 nan 0.000 0.460 159 F N 0.353 120.293 119.950 -0.017 0.000 2.458 159 F HA 0.714 5.239 4.527 -0.002 0.000 0.336 159 F C 0.393 176.187 175.800 -0.010 0.000 1.114 159 F CA -0.826 57.168 58.000 -0.010 0.000 0.987 159 F CB 1.463 40.460 39.000 -0.006 0.000 1.130 159 F HN 0.241 nan 8.300 nan 0.000 0.458 160 E N 1.558 121.863 120.200 0.175 0.000 2.417 160 E HA 0.630 4.979 4.350 -0.002 0.000 0.200 160 E C -1.484 175.160 176.600 0.074 0.000 0.791 160 E CA -0.754 55.702 56.400 0.092 0.000 0.911 160 E CB 2.085 31.814 29.700 0.048 0.000 1.936 160 E HN 0.396 nan 8.360 nan 0.000 0.395 161 I N -1.086 119.511 120.570 0.045 0.000 2.984 161 I HA 0.575 4.744 4.170 -0.002 0.000 0.303 161 I C -1.209 174.921 176.117 0.022 0.000 1.381 161 I CA -0.346 60.973 61.300 0.032 0.000 0.988 161 I CB 1.639 39.653 38.000 0.024 0.000 1.307 161 I HN 0.546 nan 8.210 nan 0.000 0.460 162 A N 4.651 127.482 122.820 0.018 0.000 2.290 162 A HA 0.496 4.815 4.320 -0.002 0.000 0.204 162 A C -0.269 177.320 177.584 0.009 0.000 2.001 162 A CA -0.155 51.890 52.037 0.013 0.000 1.643 162 A CB -0.148 18.860 19.000 0.013 0.000 1.293 162 A HN 0.582 nan 8.150 nan 0.000 0.474 163 K N 0.709 121.114 120.400 0.008 0.000 2.262 163 K HA 0.526 4.845 4.320 -0.002 0.000 0.288 163 K C -0.380 176.224 176.600 0.005 0.000 1.090 163 K CA 0.559 56.849 56.287 0.006 0.000 0.918 163 K CB 0.006 32.509 32.500 0.005 0.000 1.139 163 K HN 0.807 nan 8.250 nan 0.000 0.462 164 A N 3.402 126.225 122.820 0.005 0.000 4.047 164 A HA 0.582 4.901 4.320 -0.002 0.000 0.273 164 A C -2.244 175.341 177.584 0.003 0.000 1.016 164 A CA -0.749 51.291 52.037 0.004 0.000 0.565 164 A CB 0.571 19.573 19.000 0.004 0.000 1.701 164 A HN 0.501 nan 8.150 nan 0.000 0.814 165 L N 0.017 121.241 121.223 0.002 0.000 2.545 165 L HA 0.715 5.054 4.340 -0.002 0.000 0.258 165 L C -0.609 176.261 176.870 0.001 0.000 0.942 165 L CA 0.949 55.790 54.840 0.002 0.000 0.855 165 L CB 1.707 43.767 42.059 0.001 0.000 1.374 165 L HN 1.480 nan 8.230 nan 0.000 0.411 166 N N 2.610 121.311 118.700 0.001 0.000 2.643 166 N HA -0.145 4.594 4.740 -0.002 0.000 0.267 166 N C -0.527 174.984 175.510 0.002 0.000 1.158 166 N CA 1.327 54.377 53.050 0.001 0.000 0.684 166 N CB -0.476 38.011 38.487 -0.000 0.000 0.879 166 N HN 0.891 nan 8.380 nan 0.000 0.553 167 V N -0.014 119.902 119.914 0.003 0.000 4.177 167 V HA 0.316 4.435 4.120 -0.002 0.000 0.162 167 V C 0.252 176.351 176.094 0.008 0.000 1.439 167 V CA 1.319 63.622 62.300 0.005 0.000 0.986 167 V CB 0.110 31.937 31.823 0.006 0.000 1.049 167 V HN 0.986 nan 8.190 nan 0.000 0.594 168 S N 1.908 117.613 115.700 0.008 0.000 3.657 168 S HA -0.158 4.311 4.470 -0.002 0.000 0.793 168 S C -0.319 174.289 174.600 0.014 0.000 1.375 168 S CA 0.644 58.850 58.200 0.009 0.000 1.212 168 S CB -0.623 62.581 63.200 0.007 0.000 0.468 168 S HN 0.783 nan 8.310 nan 0.000 0.550 169 N N 3.387 122.095 118.700 0.012 0.000 2.498 169 N HA 0.215 4.954 4.740 -0.002 0.000 0.277 169 N C -0.020 175.500 175.510 0.017 0.000 1.208 169 N CA 0.576 53.635 53.050 0.015 0.000 1.029 169 N CB -0.088 38.404 38.487 0.009 0.000 1.403 169 N HN 0.609 nan 8.380 nan 0.000 0.500 170 E N 1.992 122.209 120.200 0.027 0.000 2.748 170 E HA 0.206 4.555 4.350 -0.002 0.000 0.320 170 E C -1.763 174.864 176.600 0.045 0.000 0.996 170 E CA -0.394 56.024 56.400 0.029 0.000 0.835 170 E CB 1.204 30.915 29.700 0.018 0.000 1.265 170 E HN 0.301 nan 8.360 nan 0.000 0.420 171 M N 4.182 123.822 119.600 0.067 0.000 2.437 171 M HA 0.359 4.838 4.480 -0.002 0.000 0.203 171 M C -0.248 176.136 176.300 0.140 0.000 0.957 171 M CA 0.798 56.154 55.300 0.094 0.000 0.872 171 M CB 0.987 33.661 32.600 0.123 0.000 2.556 171 M HN 0.824 nan 8.290 nan 0.000 0.428 172 G N 3.211 112.067 108.800 0.093 0.000 2.160 172 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.244 172 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.244 172 G C -0.323 174.612 174.900 0.058 0.000 1.022 172 G CA 0.231 45.392 45.100 0.101 0.000 0.741 172 G HN 0.638 nan 8.290 nan 0.000 0.508 173 L N -0.291 120.951 121.223 0.031 0.000 2.660 173 L HA 0.355 4.694 4.340 -0.002 0.000 0.238 173 L C 1.153 178.015 176.870 -0.013 0.000 1.161 173 L CA 1.071 55.913 54.840 0.002 0.000 0.937 173 L CB 0.037 42.097 42.059 0.002 0.000 1.122 173 L HN 0.321 nan 8.230 nan 0.000 0.435 174 K N -0.405 119.988 120.400 -0.013 0.000 2.716 174 K HA 0.424 4.743 4.320 -0.002 0.000 0.249 174 K C -0.329 176.247 176.600 -0.039 0.000 1.004 174 K CA -0.124 56.147 56.287 -0.026 0.000 0.968 174 K CB 1.957 34.454 32.500 -0.006 0.000 1.214 174 K HN -0.123 nan 8.250 nan 0.000 0.476 175 V N 0.416 120.265 119.914 -0.108 0.000 3.172 175 V HA 0.394 4.513 4.120 -0.002 0.000 0.343 175 V C -0.048 175.838 176.094 -0.347 0.000 1.429 175 V CA -0.346 61.854 62.300 -0.167 0.000 1.149 175 V CB -0.497 31.193 31.823 -0.222 0.000 1.106 175 V HN 0.536 nan 8.190 nan 0.000 0.526 176 L N -1.043 120.061 121.223 -0.198 0.000 2.542 176 L HA 0.605 4.944 4.340 -0.002 0.000 0.239 176 L C 1.122 177.995 176.870 0.005 0.000 1.256 176 L CA 0.029 54.780 54.840 -0.148 0.000 1.282 176 L CB 0.831 42.783 42.059 -0.177 0.000 1.667 176 L HN 0.232 nan 8.230 nan 0.000 0.484 177 E N -0.141 120.083 120.200 0.041 0.000 3.979 177 E HA -0.382 3.967 4.350 -0.002 0.000 0.208 177 E C 0.773 177.414 176.600 0.068 0.000 1.230 177 E CA 2.131 58.562 56.400 0.052 0.000 2.178 177 E CB -1.332 28.385 29.700 0.028 0.000 1.846 177 E HN 0.814 nan 8.360 nan 0.000 0.311 178 T N -0.598 113.992 114.554 0.060 0.000 3.366 178 T HA 0.702 5.051 4.350 -0.002 0.000 0.249 178 T C 0.070 174.824 174.700 0.090 0.000 1.028 178 T CA 0.523 62.660 62.100 0.063 0.000 0.938 178 T CB 0.400 69.295 68.868 0.045 0.000 1.046 178 T HN 0.717 nan 8.240 nan 0.000 0.587 179 A N 0.278 123.181 122.820 0.138 0.000 2.524 179 A HA 0.657 4.975 4.320 -0.002 0.000 0.303 179 A C -1.058 176.730 177.584 0.340 0.000 1.195 179 A CA -1.151 51.016 52.037 0.217 0.000 0.651 179 A CB -0.166 19.013 19.000 0.299 0.000 1.323 179 A HN 0.250 nan 8.150 nan 0.000 0.479 180 F N -0.639 119.317 119.950 0.009 0.000 2.313 180 F HA -0.142 4.384 4.527 -0.002 0.000 0.226 180 F C -1.172 174.685 175.800 0.096 0.000 1.032 180 F CA 1.113 59.133 58.000 0.035 0.000 0.917 180 F CB -1.147 37.840 39.000 -0.021 0.000 1.070 180 F HN 0.487 nan 8.300 nan 0.000 0.804 181 P HA -0.140 nan 4.420 nan 0.000 0.218 181 P C 0.261 177.645 177.300 0.141 0.000 1.152 181 P CA 1.370 64.546 63.100 0.127 0.000 0.826 181 P CB 0.312 32.049 31.700 0.063 0.000 0.790 182 E N -1.296 118.993 120.200 0.148 0.000 2.464 182 E HA 0.181 4.530 4.350 -0.002 0.000 0.260 182 E C -0.154 176.604 176.600 0.263 0.000 1.318 182 E CA -0.318 56.169 56.400 0.145 0.000 1.571 182 E CB -0.141 29.610 29.700 0.085 0.000 1.525 182 E HN 0.193 nan 8.360 nan 0.000 0.449 183 F N 0.239 120.264 119.950 0.125 0.000 2.754 183 F HA 0.237 4.763 4.527 -0.002 0.000 0.316 183 F C 1.362 177.210 175.800 0.080 0.000 0.959 183 F CA 0.244 58.333 58.000 0.147 0.000 1.148 183 F CB 0.638 39.804 39.000 0.277 0.000 0.951 183 F HN -0.140 nan 8.300 nan 0.000 0.625 184 K N 0.027 120.456 120.400 0.048 0.000 2.167 184 K HA -0.021 4.298 4.320 -0.002 0.000 0.203 184 K C 0.535 177.083 176.600 -0.087 0.000 1.052 184 K CA 1.384 57.634 56.287 -0.061 0.000 0.956 184 K CB -0.038 32.485 32.500 0.038 0.000 0.735 184 K HN 0.195 nan 8.250 nan 0.000 0.451 185 D N 1.082 121.462 120.400 -0.034 0.000 2.328 185 D HA 0.019 4.658 4.640 -0.002 0.000 0.221 185 D C 0.410 176.681 176.300 -0.049 0.000 1.072 185 D CA -0.025 53.955 54.000 -0.033 0.000 0.850 185 D CB 0.124 40.924 40.800 0.000 0.000 0.922 185 D HN 0.125 nan 8.370 nan 0.000 0.516 186 L N 1.564 122.732 121.223 -0.092 0.000 2.628 186 L HA -0.104 4.235 4.340 -0.002 0.000 0.292 186 L C 0.448 177.271 176.870 -0.077 0.000 1.250 186 L CA 0.669 55.456 54.840 -0.088 0.000 0.892 186 L CB 0.438 42.373 42.059 -0.207 0.000 1.138 186 L HN -0.228 nan 8.230 nan 0.000 0.502 187 K N 7.068 127.444 120.400 -0.040 0.000 2.404 187 K HA 0.442 4.761 4.320 -0.002 0.000 0.257 187 K C -2.421 174.162 176.600 -0.027 0.000 1.026 187 K CA -1.843 54.423 56.287 -0.035 0.000 0.951 187 K CB 1.185 33.672 32.500 -0.021 0.000 1.203 187 K HN 0.326 nan 8.250 nan 0.000 0.446 188 P HA -0.046 nan 4.420 nan 0.000 0.265 188 P C -0.869 176.423 177.300 -0.015 0.000 1.222 188 P CA 0.017 63.102 63.100 -0.025 0.000 0.767 188 P CB 0.580 32.258 31.700 -0.035 0.000 0.801 189 E N 2.852 123.049 120.200 -0.006 0.000 2.413 189 E HA 0.069 4.418 4.350 -0.002 0.000 0.263 189 E C 0.353 176.954 176.600 0.002 0.000 1.015 189 E CA -0.137 56.261 56.400 -0.003 0.000 0.916 189 E CB 0.524 30.225 29.700 0.002 0.000 0.947 189 E HN 0.326 nan 8.360 nan 0.000 0.440 190 S N 2.067 117.768 115.700 0.002 0.000 2.634 190 S HA 0.228 4.697 4.470 -0.002 0.000 0.254 190 S C -0.072 174.554 174.600 0.043 0.000 1.299 190 S CA 0.286 58.501 58.200 0.025 0.000 0.974 190 S CB 0.601 63.798 63.200 -0.004 0.000 1.001 190 S HN 0.690 nan 8.310 nan 0.000 0.584 191 T N -2.237 112.374 114.554 0.095 0.000 2.681 191 T HA 0.458 4.807 4.350 -0.002 0.000 0.296 191 T C 0.555 175.342 174.700 0.144 0.000 1.157 191 T CA 0.005 62.153 62.100 0.080 0.000 1.025 191 T CB 0.718 69.609 68.868 0.037 0.000 1.441 191 T HN 0.627 nan 8.240 nan 0.000 0.504 192 T N -0.843 113.752 114.554 0.067 0.000 3.107 192 T HA 0.349 4.698 4.350 -0.002 0.000 0.249 192 T C 0.488 175.148 174.700 -0.066 0.000 1.096 192 T CA -0.260 61.867 62.100 0.045 0.000 1.012 192 T CB -0.570 68.303 68.868 0.007 0.000 0.977 192 T HN 0.472 nan 8.240 nan 0.000 0.527 193 L N 1.987 123.165 121.223 -0.076 0.000 2.264 193 L HA 0.554 4.893 4.340 -0.002 0.000 0.289 193 L C 0.312 177.022 176.870 -0.266 0.000 1.044 193 L CA -0.525 54.227 54.840 -0.148 0.000 0.807 193 L CB 1.537 43.541 42.059 -0.091 0.000 1.192 193 L HN 0.145 nan 8.230 nan 0.000 0.425 194 T N 2.476 116.804 114.554 -0.377 0.000 2.930 194 T HA 0.566 4.914 4.350 -0.002 0.000 0.290 194 T C 0.740 175.279 174.700 -0.268 0.000 1.052 194 T CA -0.557 61.257 62.100 -0.477 0.000 1.017 194 T CB 1.155 69.531 68.868 -0.820 0.000 1.137 194 T HN 0.376 nan 8.240 nan 0.000 0.511 195 L N 1.910 123.013 121.223 -0.201 0.000 2.362 195 L HA 0.468 4.807 4.340 -0.002 0.000 0.200 195 L C 1.298 178.147 176.870 -0.035 0.000 1.229 195 L CA 0.165 54.936 54.840 -0.116 0.000 2.770 195 L CB -0.130 41.843 42.059 -0.144 0.000 2.643 195 L HN 0.820 nan 8.230 nan 0.000 1.032 196 R N -1.912 118.646 120.500 0.096 0.000 3.304 196 R HA 0.486 4.825 4.340 -0.002 0.000 0.262 196 R C -1.424 174.958 176.300 0.137 0.000 0.972 196 R CA -0.707 55.431 56.100 0.064 0.000 0.829 196 R CB 1.205 31.530 30.300 0.041 0.000 1.583 196 R HN 0.236 nan 8.270 nan 0.000 0.422 197 S N 0.120 115.895 115.700 0.124 0.000 2.546 197 S HA 0.333 4.802 4.470 -0.002 0.000 0.303 197 S C -1.788 172.982 174.600 0.284 0.000 1.067 197 S CA -0.375 57.961 58.200 0.226 0.000 0.944 197 S CB 0.345 63.659 63.200 0.190 0.000 1.155 197 S HN 0.913 nan 8.310 nan 0.000 0.449 198 H N 4.018 123.179 119.070 0.152 0.000 4.495 198 H HA -0.114 4.441 4.556 -0.002 0.000 0.273 198 H C 0.587 175.938 175.328 0.037 0.000 0.601 198 H CA 0.784 56.922 56.048 0.150 0.000 0.743 198 H CB -0.121 29.795 29.762 0.256 0.000 1.073 198 H HN 0.753 nan 8.280 nan 0.000 0.311 199 M N 3.822 123.597 119.600 0.291 0.000 2.426 199 M HA -0.131 4.347 4.480 -0.002 0.000 0.261 199 M C 2.076 178.301 176.300 -0.124 0.000 1.068 199 M CA 1.805 56.995 55.300 -0.183 0.000 1.066 199 M CB -1.162 31.093 32.600 -0.576 0.000 1.399 199 M HN 0.608 nan 8.290 nan 0.000 0.449 200 T N 1.262 116.044 114.554 0.380 0.000 2.570 200 T HA -0.176 4.173 4.350 -0.002 0.000 0.266 200 T C 1.818 176.663 174.700 0.242 0.000 1.071 200 T CA 2.499 64.843 62.100 0.407 0.000 1.172 200 T CB -0.593 68.319 68.868 0.074 0.000 0.864 200 T HN 0.661 nan 8.240 nan 0.000 0.421 201 S N 0.972 116.700 115.700 0.047 0.000 2.520 201 S HA -0.022 4.446 4.470 -0.002 0.000 0.249 201 S C 1.985 176.589 174.600 0.006 0.000 0.983 201 S CA 1.167 59.348 58.200 -0.032 0.000 0.958 201 S CB -0.670 62.492 63.200 -0.064 0.000 0.750 201 S HN 0.624 nan 8.310 nan 0.000 0.527 202 G N -0.421 108.377 108.800 -0.004 0.000 2.720 202 G HA2 0.161 4.119 3.960 -0.002 0.000 0.204 202 G HA3 0.161 4.119 3.960 -0.002 0.000 0.204 202 G C 0.999 175.927 174.900 0.046 0.000 1.113 202 G CA -0.120 44.946 45.100 -0.057 0.000 0.805 202 G HN 0.553 nan 8.290 nan 0.000 0.536 203 W N 0.728 122.099 121.300 0.118 0.000 2.317 203 W HA -0.123 4.535 4.660 -0.002 0.000 0.318 203 W C 2.268 178.785 176.519 -0.004 0.000 1.227 203 W CA 0.423 57.818 57.345 0.082 0.000 1.269 203 W CB -0.369 29.182 29.460 0.152 0.000 1.155 203 W HN 0.136 nan 8.180 nan 0.000 0.484 204 F N 0.178 120.137 119.950 0.016 0.000 2.043 204 F HA -0.359 4.167 4.527 -0.002 0.000 0.297 204 F C 2.311 178.030 175.800 -0.135 0.000 1.118 204 F CA 1.513 59.293 58.000 -0.367 0.000 1.202 204 F CB -1.426 36.823 39.000 -1.251 0.000 0.965 204 F HN -0.216 nan 8.300 nan 0.000 0.482 205 I N -0.246 120.440 120.570 0.192 0.000 2.091 205 I HA -0.314 3.855 4.170 -0.002 0.000 0.239 205 I C 2.285 178.520 176.117 0.196 0.000 1.061 205 I CA 2.053 63.511 61.300 0.263 0.000 1.317 205 I CB -2.186 35.928 38.000 0.189 0.000 1.031 205 I HN 0.172 nan 8.210 nan 0.000 0.401 206 T N 1.650 116.311 114.554 0.178 0.000 2.897 206 T HA -0.075 4.274 4.350 -0.002 0.000 0.271 206 T C 2.075 176.885 174.700 0.183 0.000 1.084 206 T CA 1.010 63.218 62.100 0.179 0.000 1.123 206 T CB -0.177 68.831 68.868 0.232 0.000 0.865 206 T HN 0.246 nan 8.240 nan 0.000 0.496 207 L N 0.044 121.373 121.223 0.176 0.000 2.121 207 L HA 0.044 4.383 4.340 -0.002 0.000 0.200 207 L C 2.793 179.733 176.870 0.117 0.000 1.077 207 L CA 0.631 55.537 54.840 0.110 0.000 0.766 207 L CB -0.806 41.274 42.059 0.034 0.000 0.931 207 L HN 0.200 nan 8.230 nan 0.000 0.452 208 S N -0.451 115.354 115.700 0.175 0.000 2.406 208 S HA -0.310 4.159 4.470 -0.002 0.000 0.242 208 S C 1.630 176.317 174.600 0.144 0.000 1.079 208 S CA 2.218 60.548 58.200 0.218 0.000 1.133 208 S CB -0.320 63.097 63.200 0.363 0.000 1.005 208 S HN 0.328 nan 8.310 nan 0.000 0.443 209 S N -0.203 115.574 115.700 0.129 0.000 2.738 209 S HA 0.507 4.976 4.470 -0.002 0.000 0.227 209 S C 0.048 174.692 174.600 0.073 0.000 1.311 209 S CA -0.355 57.899 58.200 0.090 0.000 1.249 209 S CB 0.077 63.327 63.200 0.082 0.000 1.030 209 S HN 0.513 nan 8.310 nan 0.000 0.512 210 L N 0.906 122.169 121.223 0.068 0.000 3.481 210 L HA 0.435 4.774 4.340 -0.002 0.000 0.338 210 L C 0.987 177.878 176.870 0.035 0.000 1.039 210 L CA 0.601 55.471 54.840 0.051 0.000 1.313 210 L CB -0.243 41.853 42.059 0.061 0.000 2.046 210 L HN 0.281 nan 8.230 nan 0.000 0.609 211 I N 0.603 121.195 120.570 0.037 0.000 2.286 211 I HA -0.199 3.970 4.170 -0.002 0.000 0.248 211 I C 1.740 177.869 176.117 0.019 0.000 1.115 211 I CA 1.379 62.692 61.300 0.022 0.000 1.392 211 I CB -1.052 36.964 38.000 0.028 0.000 1.065 211 I HN 0.342 nan 8.210 nan 0.000 0.418 212 K N 0.550 120.966 120.400 0.027 0.000 2.444 212 K HA 0.017 4.336 4.320 -0.002 0.000 0.193 212 K C 1.626 178.237 176.600 0.019 0.000 1.024 212 K CA 0.184 56.485 56.287 0.023 0.000 1.077 212 K CB 0.279 32.795 32.500 0.027 0.000 0.833 212 K HN 0.333 nan 8.250 nan 0.000 0.517 213 K N -0.207 120.204 120.400 0.019 0.000 2.335 213 K HA 0.116 4.435 4.320 -0.002 0.000 0.195 213 K C 0.679 177.286 176.600 0.010 0.000 1.058 213 K CA 0.149 56.446 56.287 0.017 0.000 0.988 213 K CB 0.592 33.105 32.500 0.021 0.000 0.880 213 K HN -0.098 nan 8.250 nan 0.000 0.513 214 R N 1.109 121.613 120.500 0.007 0.000 2.875 214 R HA 0.354 4.693 4.340 -0.002 0.000 0.251 214 R C -0.617 175.679 176.300 -0.006 0.000 1.123 214 R CA -0.681 55.418 56.100 -0.000 0.000 1.064 214 R CB 0.856 31.154 30.300 -0.004 0.000 1.205 214 R HN -0.125 nan 8.270 nan 0.000 0.503 215 K N 1.208 121.601 120.400 -0.011 0.000 2.244 215 K HA 0.335 4.654 4.320 -0.002 0.000 0.260 215 K C -0.575 176.009 176.600 -0.026 0.000 0.951 215 K CA -0.642 55.636 56.287 -0.015 0.000 0.826 215 K CB 0.925 33.417 32.500 -0.012 0.000 1.108 215 K HN 0.166 nan 8.250 nan 0.000 0.433 216 L N 4.574 125.780 121.223 -0.029 0.000 2.475 216 L HA 0.347 4.686 4.340 -0.002 0.000 0.253 216 L C -1.514 175.330 176.870 -0.044 0.000 1.198 216 L CA -1.266 53.549 54.840 -0.043 0.000 0.814 216 L CB -0.440 41.594 42.059 -0.041 0.000 1.134 216 L HN 0.704 nan 8.230 nan 0.000 0.478 217 P HA 0.215 nan 4.420 nan 0.000 0.273 217 P C -1.326 175.916 177.300 -0.096 0.000 1.250 217 P CA -0.412 62.641 63.100 -0.078 0.000 0.793 217 P CB 0.941 32.589 31.700 -0.087 0.000 1.011 218 L N 0.698 121.846 121.223 -0.126 0.000 2.438 218 L HA 0.429 4.767 4.340 -0.002 0.000 0.270 218 L C -0.582 176.153 176.870 -0.225 0.000 0.972 218 L CA -0.340 54.413 54.840 -0.145 0.000 0.831 218 L CB 1.763 43.754 42.059 -0.113 0.000 1.273 218 L HN 0.300 nan 8.230 nan 0.000 0.405 219 K N 6.254 126.490 120.400 -0.274 0.000 2.413 219 K HA 0.770 5.089 4.320 -0.002 0.000 0.257 219 K C -1.504 174.929 176.600 -0.278 0.000 0.946 219 K CA -0.507 55.499 56.287 -0.469 0.000 0.823 219 K CB 1.931 33.940 32.500 -0.819 0.000 1.109 219 K HN 0.459 nan 8.250 nan 0.000 0.427 220 L N 3.353 124.470 121.223 -0.177 0.000 2.376 220 L HA 0.689 5.028 4.340 -0.002 0.000 0.258 220 L C -0.905 176.118 176.870 0.254 0.000 1.013 220 L CA -1.291 53.554 54.840 0.008 0.000 0.822 220 L CB 1.453 43.411 42.059 -0.168 0.000 1.388 220 L HN 0.613 nan 8.230 nan 0.000 0.413 221 F N -0.250 119.842 119.950 0.236 0.000 2.654 221 F HA 0.788 5.314 4.527 -0.002 0.000 0.308 221 F C -0.944 174.997 175.800 0.234 0.000 1.108 221 F CA -0.802 57.299 58.000 0.168 0.000 0.957 221 F CB 2.024 40.812 39.000 -0.353 0.000 1.309 221 F HN 0.309 nan 8.300 nan 0.000 0.446 222 S N 3.836 119.675 115.700 0.231 0.000 2.653 222 S HA 0.564 5.033 4.470 -0.002 0.000 0.268 222 S C -1.450 173.148 174.600 -0.004 0.000 1.153 222 S CA -0.552 57.610 58.200 -0.064 0.000 1.036 222 S CB 0.388 63.448 63.200 -0.233 0.000 1.103 222 S HN 0.727 nan 8.310 nan 0.000 0.466 223 I N 4.310 124.897 120.570 0.028 0.000 2.282 223 I HA 0.429 4.598 4.170 -0.002 0.000 0.290 223 I C 0.037 176.136 176.117 -0.030 0.000 1.090 223 I CA -0.257 61.049 61.300 0.010 0.000 1.231 223 I CB 0.687 38.721 38.000 0.056 0.000 1.434 223 I HN 0.582 nan 8.210 nan 0.000 0.487 224 D N 4.448 124.803 120.400 -0.075 0.000 2.732 224 D HA 0.450 5.089 4.640 -0.002 0.000 0.292 224 D C -0.170 176.041 176.300 -0.148 0.000 1.135 224 D CA -0.648 53.310 54.000 -0.070 0.000 1.071 224 D CB 1.704 42.429 40.800 -0.124 0.000 1.457 224 D HN 0.217 nan 8.370 nan 0.000 0.547 225 R N -0.470 119.895 120.500 -0.225 0.000 2.637 225 R HA 0.655 4.994 4.340 -0.002 0.000 0.269 225 R C -0.777 175.196 176.300 -0.546 0.000 1.089 225 R CA -0.318 55.456 56.100 -0.543 0.000 1.177 225 R CB 0.751 30.710 30.300 -0.568 0.000 1.091 225 R HN 0.400 nan 8.270 nan 0.000 0.540 226 C N 0.545 119.371 119.300 -0.791 0.000 3.285 226 C HA 0.431 4.890 4.460 -0.002 0.000 0.325 226 C C -1.618 173.060 174.990 -0.521 0.000 1.304 226 C CA -0.945 57.783 59.018 -0.483 0.000 1.319 226 C CB 1.298 28.799 27.740 -0.398 0.000 1.640 226 C HN 0.695 nan 8.230 nan 0.000 0.477 227 F N 1.437 121.475 119.950 0.146 0.000 2.513 227 F HA 0.525 5.051 4.527 -0.002 0.000 0.358 227 F C 0.335 176.263 175.800 0.214 0.000 1.118 227 F CA -0.493 57.655 58.000 0.246 0.000 1.037 227 F CB 0.750 39.927 39.000 0.295 0.000 1.276 227 F HN 0.389 nan 8.300 nan 0.000 0.446 228 R N 3.422 124.113 120.500 0.318 0.000 2.287 228 R HA 0.318 4.657 4.340 -0.002 0.000 0.327 228 R C 0.236 176.553 176.300 0.028 0.000 1.109 228 R CA -0.689 55.479 56.100 0.114 0.000 1.013 228 R CB 0.395 30.699 30.300 0.007 0.000 1.126 228 R HN 0.668 nan 8.270 nan 0.000 0.503 229 R N 2.948 123.309 120.500 -0.232 0.000 2.488 229 R HA -0.107 4.232 4.340 -0.002 0.000 0.317 229 R C -0.111 176.095 176.300 -0.156 0.000 0.941 229 R CA 0.735 56.537 56.100 -0.498 0.000 1.076 229 R CB 0.529 30.277 30.300 -0.920 0.000 0.917 229 R HN 0.697 nan 8.270 nan 0.000 0.407 230 E N 2.351 122.553 120.200 0.002 0.000 2.536 230 E HA -0.056 4.292 4.350 -0.002 0.000 0.220 230 E C -0.616 176.018 176.600 0.057 0.000 0.876 230 E CA -0.107 56.307 56.400 0.023 0.000 1.190 230 E CB 0.527 30.254 29.700 0.045 0.000 1.191 230 E HN 0.622 nan 8.360 nan 0.000 0.557 231 Q N 1.748 121.628 119.800 0.133 0.000 2.449 231 Q HA -0.223 4.116 4.340 -0.002 0.000 0.300 231 Q C -1.165 174.887 176.000 0.085 0.000 1.317 231 Q CA 0.580 56.465 55.803 0.137 0.000 0.836 231 Q CB -1.378 27.415 28.738 0.090 0.000 0.935 231 Q HN 0.267 nan 8.270 nan 0.000 0.305 232 R N 1.786 122.337 120.500 0.085 0.000 2.164 232 R HA -0.178 4.161 4.340 -0.002 0.000 0.342 232 R C -1.071 175.251 176.300 0.036 0.000 1.144 232 R CA 1.148 57.275 56.100 0.044 0.000 1.018 232 R CB -0.330 29.985 30.300 0.026 0.000 2.924 232 R HN 0.568 nan 8.270 nan 0.000 0.497 233 E N 2.441 122.663 120.200 0.037 0.000 2.502 233 E HA 0.104 4.453 4.350 -0.002 0.000 0.261 233 E C -0.687 175.932 176.600 0.030 0.000 0.974 233 E CA -0.405 56.015 56.400 0.034 0.000 0.795 233 E CB 1.362 31.091 29.700 0.048 0.000 1.385 233 E HN 0.367 nan 8.360 nan 0.000 0.400 234 D N 0.676 121.084 120.400 0.012 0.000 2.339 234 D HA 0.082 4.721 4.640 -0.002 0.000 0.217 234 D C 0.759 177.071 176.300 0.020 0.000 1.050 234 D CA 0.314 54.316 54.000 0.004 0.000 0.856 234 D CB 0.500 41.291 40.800 -0.015 0.000 0.922 234 D HN 0.069 nan 8.370 nan 0.000 0.518 235 R N -0.503 120.012 120.500 0.024 0.000 2.616 235 R HA 0.362 4.701 4.340 -0.002 0.000 0.427 235 R C -0.520 175.792 176.300 0.021 0.000 1.030 235 R CA -0.009 56.106 56.100 0.025 0.000 1.133 235 R CB 0.929 31.236 30.300 0.012 0.000 1.444 235 R HN -0.175 nan 8.270 nan 0.000 0.578 236 S N 0.554 116.273 115.700 0.031 0.000 2.777 236 S HA 0.182 4.651 4.470 -0.002 0.000 0.140 236 S C -0.892 173.740 174.600 0.053 0.000 1.233 236 S CA -0.672 57.513 58.200 -0.025 0.000 1.157 236 S CB -0.042 63.119 63.200 -0.065 0.000 1.600 236 S HN 0.496 nan 8.310 nan 0.000 0.432 237 H N 0.399 119.482 119.070 0.023 0.000 1.848 237 H HA -0.196 4.359 4.556 -0.002 0.000 0.165 237 H C -0.311 175.044 175.328 0.046 0.000 1.506 237 H CA 0.059 56.125 56.048 0.030 0.000 1.728 237 H CB -0.314 29.437 29.762 -0.018 0.000 2.014 237 H HN 0.274 nan 8.280 nan 0.000 0.908 238 L N -0.671 120.673 121.223 0.202 0.000 2.790 238 L HA 0.281 4.620 4.340 -0.002 0.000 0.219 238 L C 1.875 178.851 176.870 0.177 0.000 2.006 238 L CA -0.196 54.737 54.840 0.155 0.000 2.500 238 L CB -0.402 41.751 42.059 0.157 0.000 2.732 238 L HN 0.712 nan 8.230 nan 0.000 0.605 239 M N -1.165 118.556 119.600 0.202 0.000 2.308 239 M HA 0.127 4.606 4.480 -0.002 0.000 0.269 239 M C 0.079 176.578 176.300 0.332 0.000 1.040 239 M CA 0.359 55.852 55.300 0.322 0.000 1.024 239 M CB 0.925 33.728 32.600 0.338 0.000 1.465 239 M HN 0.391 nan 8.290 nan 0.000 0.517 240 S N 0.725 116.517 115.700 0.153 0.000 2.720 240 S HA 0.514 4.982 4.470 -0.002 0.000 0.278 240 S C -1.335 173.198 174.600 -0.111 0.000 1.172 240 S CA -0.773 57.354 58.200 -0.123 0.000 1.019 240 S CB 0.707 63.712 63.200 -0.325 0.000 1.049 240 S HN 0.297 nan 8.310 nan 0.000 0.483 241 Y N 1.756 121.841 120.300 -0.359 0.000 2.659 241 Y HA 0.696 5.245 4.550 -0.002 0.000 0.333 241 Y C -0.623 175.000 175.900 -0.460 0.000 1.064 241 Y CA -1.384 56.521 58.100 -0.325 0.000 1.141 241 Y CB 0.589 38.940 38.460 -0.182 0.000 1.316 241 Y HN 0.562 nan 8.280 nan 0.000 0.509 242 H N 0.879 119.721 119.070 -0.379 0.000 2.476 242 H HA 0.409 4.964 4.556 -0.002 0.000 0.328 242 H C -0.953 174.086 175.328 -0.482 0.000 1.073 242 H CA -0.501 55.281 56.048 -0.444 0.000 1.229 242 H CB 2.041 31.663 29.762 -0.234 0.000 1.432 242 H HN 0.639 nan 8.280 nan 0.000 0.477 243 S N 2.232 117.658 115.700 -0.456 0.000 2.474 243 S HA 0.469 4.937 4.470 -0.002 0.000 0.321 243 S C 0.070 174.595 174.600 -0.126 0.000 1.080 243 S CA -0.719 57.296 58.200 -0.309 0.000 1.106 243 S CB 0.215 63.156 63.200 -0.432 0.000 0.984 243 S HN 0.738 nan 8.310 nan 0.000 0.464 244 A N 4.732 127.534 122.820 -0.030 0.000 3.078 244 A HA 0.553 4.872 4.320 -0.002 0.000 0.279 244 A C 0.486 178.136 177.584 0.112 0.000 1.594 244 A CA -0.459 51.604 52.037 0.043 0.000 1.301 244 A CB -0.478 18.580 19.000 0.096 0.000 1.162 244 A HN 0.680 nan 8.150 nan 0.000 0.585 245 S N -0.113 115.673 115.700 0.143 0.000 2.669 245 S HA 0.686 5.155 4.470 -0.002 0.000 0.270 245 S C 0.181 175.070 174.600 0.481 0.000 1.225 245 S CA 0.023 58.452 58.200 0.382 0.000 0.991 245 S CB 0.986 64.550 63.200 0.608 0.000 0.987 245 S HN 1.368 nan 8.310 nan 0.000 0.552 246 C N -0.578 119.033 119.300 0.519 0.000 3.292 246 C HA 0.854 5.313 4.460 -0.002 0.000 0.338 246 C C -1.129 173.792 174.990 -0.114 0.000 1.323 246 C CA -1.006 58.181 59.018 0.281 0.000 1.232 246 C CB 0.227 28.247 27.740 0.467 0.000 1.517 246 C HN 0.886 nan 8.230 nan 0.000 0.470 247 V N -0.751 118.902 119.914 -0.435 0.000 2.888 247 V HA 0.911 5.029 4.120 -0.002 0.000 0.309 247 V C -0.911 174.983 176.094 -0.334 0.000 1.114 247 V CA -0.524 61.463 62.300 -0.521 0.000 0.940 247 V CB 1.307 32.568 31.823 -0.938 0.000 1.021 247 V HN 1.052 nan 8.190 nan 0.000 0.426 248 V N 4.071 123.822 119.914 -0.271 0.000 2.349 248 V HA 0.388 4.507 4.120 -0.002 0.000 0.284 248 V C -0.023 175.940 176.094 -0.220 0.000 1.014 248 V CA -0.492 61.664 62.300 -0.240 0.000 0.826 248 V CB 1.532 33.249 31.823 -0.177 0.000 1.009 248 V HN 0.779 nan 8.190 nan 0.000 0.431 249 V N 4.607 124.399 119.914 -0.203 0.000 2.389 249 V HA 0.732 4.851 4.120 -0.002 0.000 0.264 249 V C 0.835 176.857 176.094 -0.120 0.000 1.049 249 V CA 0.167 62.377 62.300 -0.150 0.000 0.932 249 V CB 0.997 32.745 31.823 -0.125 0.000 1.011 249 V HN 0.934 nan 8.190 nan 0.000 0.475 250 G N 2.678 111.417 108.800 -0.101 0.000 2.701 250 G HA2 0.429 4.388 3.960 -0.002 0.000 0.300 250 G HA3 0.429 4.388 3.960 -0.002 0.000 0.300 250 G C 0.198 175.062 174.900 -0.059 0.000 1.410 250 G CA -0.371 44.681 45.100 -0.081 0.000 1.014 250 G HN 0.647 nan 8.290 nan 0.000 0.509 251 E N 0.814 120.986 120.200 -0.045 0.000 2.396 251 E HA -0.092 4.257 4.350 -0.002 0.000 0.200 251 E C -0.370 176.211 176.600 -0.031 0.000 1.023 251 E CA 0.855 57.236 56.400 -0.032 0.000 0.857 251 E CB 0.196 29.881 29.700 -0.025 0.000 0.775 251 E HN 0.416 nan 8.360 nan 0.000 0.525 252 D N 0.679 121.055 120.400 -0.039 0.000 2.429 252 D HA 0.135 4.774 4.640 -0.002 0.000 0.255 252 D C -0.793 175.479 176.300 -0.047 0.000 1.257 252 D CA -0.137 53.840 54.000 -0.037 0.000 0.890 252 D CB 1.286 42.068 40.800 -0.031 0.000 1.267 252 D HN 0.028 nan 8.370 nan 0.000 0.521 253 V N -1.166 118.716 119.914 -0.054 0.000 3.040 253 V HA 0.960 5.078 4.120 -0.002 0.000 0.312 253 V C -0.170 175.886 176.094 -0.063 0.000 1.115 253 V CA -0.614 61.648 62.300 -0.064 0.000 0.998 253 V CB 2.153 33.925 31.823 -0.084 0.000 1.042 253 V HN 0.355 nan 8.190 nan 0.000 0.433 254 S N 0.922 116.584 115.700 -0.063 0.000 2.776 254 S HA 0.524 4.993 4.470 -0.002 0.000 0.292 254 S C 0.638 175.206 174.600 -0.054 0.000 1.187 254 S CA 0.089 58.250 58.200 -0.064 0.000 0.834 254 S CB 1.158 64.326 63.200 -0.054 0.000 1.199 254 S HN 1.776 nan 8.310 nan 0.000 0.514 255 V N 1.522 121.402 119.914 -0.058 0.000 2.453 255 V HA -0.199 3.920 4.120 -0.002 0.000 0.252 255 V C 1.758 177.894 176.094 0.069 0.000 1.068 255 V CA 2.804 65.102 62.300 -0.002 0.000 1.070 255 V CB -1.194 30.566 31.823 -0.105 0.000 0.664 255 V HN 0.847 nan 8.190 nan 0.000 0.461 256 D N 0.109 120.493 120.400 -0.028 0.000 2.116 256 D HA -0.216 4.423 4.640 -0.002 0.000 0.193 256 D C 1.729 177.976 176.300 -0.089 0.000 0.998 256 D CA 2.049 56.009 54.000 -0.067 0.000 0.836 256 D CB -0.449 40.318 40.800 -0.055 0.000 0.951 256 D HN 0.589 nan 8.370 nan 0.000 0.449 257 D N -0.167 120.192 120.400 -0.068 0.000 2.311 257 D HA -0.077 4.562 4.640 -0.002 0.000 0.212 257 D C 1.985 178.205 176.300 -0.134 0.000 0.972 257 D CA 1.115 55.066 54.000 -0.081 0.000 0.887 257 D CB -0.286 40.472 40.800 -0.069 0.000 0.915 257 D HN 0.270 nan 8.370 nan 0.000 0.497 258 G N 0.288 108.988 108.800 -0.166 0.000 2.437 258 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.212 258 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.212 258 G C 1.450 175.721 174.900 -1.048 0.000 1.174 258 G CA 0.022 44.799 45.100 -0.538 0.000 0.811 258 G HN 0.153 nan 8.290 nan 0.000 0.537 259 K N 0.223 120.168 120.400 -0.758 0.000 2.009 259 K HA -0.075 4.244 4.320 -0.002 0.000 0.210 259 K C 2.485 178.902 176.600 -0.305 0.000 1.049 259 K CA 1.336 57.179 56.287 -0.739 0.000 0.929 259 K CB -0.675 31.371 32.500 -0.756 0.000 0.714 259 K HN 0.153 nan 8.250 nan 0.000 0.440 260 V N 1.307 121.093 119.914 -0.214 0.000 2.324 260 V HA -0.251 3.868 4.120 -0.002 0.000 0.250 260 V C 2.067 178.070 176.094 -0.151 0.000 1.060 260 V CA 1.765 63.998 62.300 -0.112 0.000 1.042 260 V CB -0.146 31.636 31.823 -0.069 0.000 0.650 260 V HN 0.141 nan 8.190 nan 0.000 0.450 261 V N 0.665 120.454 119.914 -0.208 0.000 2.261 261 V HA -0.229 3.889 4.120 -0.002 0.000 0.246 261 V C 2.901 178.800 176.094 -0.324 0.000 1.047 261 V CA 2.273 64.434 62.300 -0.232 0.000 1.015 261 V CB -1.499 30.211 31.823 -0.188 0.000 0.642 261 V HN 0.678 nan 8.190 nan 0.000 0.446 262 A N -0.651 121.949 122.820 -0.366 0.000 1.948 262 A HA -0.323 3.996 4.320 -0.002 0.000 0.220 262 A C 2.278 179.623 177.584 -0.399 0.000 1.177 262 A CA 2.367 54.196 52.037 -0.346 0.000 0.636 262 A CB -0.497 18.356 19.000 -0.246 0.000 0.815 262 A HN 0.692 nan 8.150 nan 0.000 0.449 263 E N -0.857 119.131 120.200 -0.353 0.000 2.008 263 E HA -0.054 4.295 4.350 -0.002 0.000 0.191 263 E C 2.156 178.673 176.600 -0.140 0.000 0.986 263 E CA 0.792 56.998 56.400 -0.323 0.000 0.807 263 E CB -0.508 29.137 29.700 -0.093 0.000 0.766 263 E HN 0.448 nan 8.360 nan 0.000 0.450 264 G N 1.224 109.948 108.800 -0.127 0.000 2.516 264 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.221 264 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.221 264 G C 1.393 176.176 174.900 -0.195 0.000 1.107 264 G CA 0.904 45.934 45.100 -0.116 0.000 0.747 264 G HN 0.252 nan 8.290 nan 0.000 0.567 265 L N -0.083 120.963 121.223 -0.295 0.000 2.116 265 L HA 0.327 4.666 4.340 -0.002 0.000 0.200 265 L C 2.732 179.443 176.870 -0.265 0.000 1.084 265 L CA 1.058 55.666 54.840 -0.388 0.000 0.766 265 L CB -0.568 41.167 42.059 -0.539 0.000 0.930 265 L HN 0.152 nan 8.230 nan 0.000 0.453 266 L N -0.207 120.843 121.223 -0.289 0.000 2.083 266 L HA -0.158 4.181 4.340 -0.002 0.000 0.209 266 L C 2.568 179.458 176.870 0.033 0.000 1.083 266 L CA 1.072 55.739 54.840 -0.289 0.000 0.752 266 L CB -0.993 40.956 42.059 -0.183 0.000 0.899 266 L HN 0.377 nan 8.230 nan 0.000 0.433 267 A N -0.531 122.363 122.820 0.123 0.000 2.139 267 A HA -0.223 4.096 4.320 -0.002 0.000 0.221 267 A C 1.971 179.645 177.584 0.151 0.000 1.159 267 A CA 1.343 53.496 52.037 0.193 0.000 0.662 267 A CB -0.403 18.685 19.000 0.146 0.000 0.796 267 A HN 0.542 nan 8.150 nan 0.000 0.463 268 Q N -2.211 117.675 119.800 0.143 0.000 2.247 268 Q HA 0.218 4.557 4.340 -0.002 0.000 0.205 268 Q C -0.351 175.719 176.000 0.115 0.000 0.896 268 Q CA -0.018 55.848 55.803 0.106 0.000 0.950 268 Q CB 0.115 28.876 28.738 0.038 0.000 1.054 268 Q HN 0.717 nan 8.270 nan 0.000 0.482 269 F N -1.417 118.499 119.950 -0.057 0.000 2.856 269 F HA 0.293 4.818 4.527 -0.002 0.000 0.338 269 F C 1.166 177.061 175.800 0.159 0.000 1.100 269 F CA 0.203 58.171 58.000 -0.054 0.000 1.150 269 F CB 1.547 40.372 39.000 -0.292 0.000 1.101 269 F HN 0.080 nan 8.300 nan 0.000 0.548 270 G N 0.142 109.173 108.800 0.385 0.000 2.144 270 G HA2 -0.254 3.704 3.960 -0.002 0.000 0.218 270 G HA3 -0.254 3.704 3.960 -0.002 0.000 0.218 270 G C -0.122 175.071 174.900 0.489 0.000 0.988 270 G CA -0.626 44.704 45.100 0.382 0.000 0.659 270 G HN 0.045 nan 8.290 nan 0.000 0.522 271 F N 1.755 121.824 119.950 0.198 0.000 2.420 271 F HA 0.550 5.076 4.527 -0.002 0.000 0.352 271 F C 1.647 177.464 175.800 0.028 0.000 1.108 271 F CA 0.262 58.356 58.000 0.157 0.000 1.162 271 F CB 1.752 40.866 39.000 0.190 0.000 1.118 271 F HN 0.121 nan 8.300 nan 0.000 0.510 272 T N -1.359 113.146 114.554 -0.082 0.000 2.958 272 T HA 0.258 4.607 4.350 -0.002 0.000 0.256 272 T C 0.317 174.626 174.700 -0.652 0.000 0.983 272 T CA -0.258 61.676 62.100 -0.277 0.000 0.924 272 T CB 0.061 68.831 68.868 -0.163 0.000 1.136 272 T HN 0.321 nan 8.240 nan 0.000 0.506 273 K N 1.174 121.216 120.400 -0.595 0.000 2.394 273 K HA 0.581 4.900 4.320 -0.002 0.000 0.260 273 K C -0.938 175.391 176.600 -0.452 0.000 0.967 273 K CA -0.759 55.199 56.287 -0.547 0.000 0.855 273 K CB 1.508 33.823 32.500 -0.310 0.000 1.101 273 K HN 0.248 nan 8.250 nan 0.000 0.433 274 F N -0.240 119.765 119.950 0.092 0.000 1.769 274 F HA 0.328 4.854 4.527 -0.002 0.000 0.246 274 F C -0.632 175.249 175.800 0.135 0.000 1.187 274 F CA -0.776 57.291 58.000 0.112 0.000 1.306 274 F CB -0.355 38.640 39.000 -0.009 0.000 1.792 274 F HN 0.281 nan 8.300 nan 0.000 0.401 275 K N 0.759 121.404 120.400 0.410 0.000 1.383 275 K HA -0.119 4.200 4.320 -0.002 0.000 0.667 275 K C -1.553 174.862 176.600 -0.309 0.000 2.564 275 K CA 1.072 57.346 56.287 -0.021 0.000 1.862 275 K CB -0.982 31.618 32.500 0.167 0.000 2.791 275 K HN 0.282 nan 8.250 nan 0.000 0.165 276 F N 0.301 120.415 119.950 0.272 0.000 2.577 276 F HA 0.631 5.157 4.527 -0.002 0.000 0.318 276 F C -0.071 175.801 175.800 0.121 0.000 1.065 276 F CA -0.808 57.335 58.000 0.239 0.000 0.929 276 F CB 1.869 41.027 39.000 0.263 0.000 1.237 276 F HN 0.176 nan 8.300 nan 0.000 0.468 277 K N 1.421 121.990 120.400 0.282 0.000 2.535 277 K HA 0.401 4.719 4.320 -0.002 0.000 0.251 277 K C -3.024 173.636 176.600 0.099 0.000 0.942 277 K CA -2.012 54.342 56.287 0.112 0.000 0.798 277 K CB 2.444 34.920 32.500 -0.040 0.000 1.267 277 K HN 0.178 nan 8.250 nan 0.000 0.434 278 P HA -0.133 nan 4.420 nan 0.000 0.261 278 P C -0.844 176.479 177.300 0.037 0.000 1.173 278 P CA 0.302 63.406 63.100 0.007 0.000 0.760 278 P CB 0.389 32.084 31.700 -0.010 0.000 0.783 279 D N 2.827 123.248 120.400 0.035 0.000 2.277 279 D HA 0.010 4.649 4.640 -0.002 0.000 0.249 279 D C 1.064 177.393 176.300 0.048 0.000 1.134 279 D CA -0.086 53.956 54.000 0.070 0.000 0.863 279 D CB 0.672 41.525 40.800 0.088 0.000 1.143 279 D HN 0.238 nan 8.370 nan 0.000 0.458 280 E N 3.155 123.389 120.200 0.056 0.000 2.150 280 E HA -0.141 4.208 4.350 -0.002 0.000 0.193 280 E C 1.487 178.112 176.600 0.041 0.000 0.985 280 E CA 0.737 57.162 56.400 0.041 0.000 0.814 280 E CB 0.048 29.774 29.700 0.043 0.000 0.752 280 E HN 0.584 nan 8.360 nan 0.000 0.466 281 K N 1.018 121.451 120.400 0.056 0.000 2.173 281 K HA -0.158 4.161 4.320 -0.002 0.000 0.207 281 K C 0.476 177.098 176.600 0.036 0.000 1.046 281 K CA 0.786 57.107 56.287 0.057 0.000 0.929 281 K CB -0.270 32.278 32.500 0.079 0.000 0.720 281 K HN 0.054 nan 8.250 nan 0.000 0.453 282 K N 1.511 121.924 120.400 0.022 0.000 3.490 282 K HA -0.140 4.178 4.320 -0.002 0.000 0.273 282 K C -0.845 175.733 176.600 -0.037 0.000 0.916 282 K CA 0.041 56.326 56.287 -0.002 0.000 0.718 282 K CB -1.667 30.834 32.500 0.001 0.000 1.477 282 K HN 0.130 nan 8.250 nan 0.000 0.452 283 S N 1.037 116.678 115.700 -0.098 0.000 2.563 283 S HA -0.044 4.425 4.470 -0.002 0.000 0.294 283 S C 1.264 175.696 174.600 -0.281 0.000 1.279 283 S CA -0.071 57.989 58.200 -0.234 0.000 1.069 283 S CB 0.765 63.633 63.200 -0.553 0.000 0.828 283 S HN 0.279 nan 8.310 nan 0.000 0.497 284 K N 1.444 121.734 120.400 -0.183 0.000 2.555 284 K HA -0.079 4.240 4.320 -0.002 0.000 0.193 284 K C 0.876 177.406 176.600 -0.117 0.000 1.032 284 K CA 0.705 56.929 56.287 -0.105 0.000 1.004 284 K CB -0.152 32.338 32.500 -0.016 0.000 0.804 284 K HN 0.877 nan 8.250 nan 0.000 0.496 285 Y N -2.373 117.719 120.300 -0.346 0.000 2.468 285 Y HA 0.230 4.779 4.550 -0.002 0.000 0.268 285 Y C -0.312 175.617 175.900 0.048 0.000 1.177 285 Y CA -0.849 57.074 58.100 -0.296 0.000 1.265 285 Y CB -0.290 37.746 38.460 -0.707 0.000 1.103 285 Y HN -0.119 nan 8.280 nan 0.000 0.522 286 Y N 1.632 121.709 120.300 -0.372 0.000 2.376 286 Y HA 0.294 4.843 4.550 -0.002 0.000 0.340 286 Y C 0.449 176.279 175.900 -0.117 0.000 0.965 286 Y CA -1.526 56.428 58.100 -0.243 0.000 1.078 286 Y CB 1.747 39.949 38.460 -0.430 0.000 1.193 286 Y HN 0.109 nan 8.280 nan 0.000 0.452 287 T N 1.915 116.523 114.554 0.090 0.000 2.933 287 T HA 0.075 4.424 4.350 -0.002 0.000 0.306 287 T C -2.628 172.061 174.700 -0.019 0.000 1.045 287 T CA -1.302 60.812 62.100 0.024 0.000 1.143 287 T CB 0.479 69.344 68.868 -0.005 0.000 1.003 287 T HN 0.245 nan 8.240 nan 0.000 0.540 288 P HA 0.074 nan 4.420 nan 0.000 0.265 288 P C 0.293 177.563 177.300 -0.050 0.000 1.187 288 P CA 0.400 63.484 63.100 -0.026 0.000 0.766 288 P CB 0.160 31.851 31.700 -0.014 0.000 0.820 289 E N -0.331 119.835 120.200 -0.056 0.000 2.637 289 E HA -0.187 4.162 4.350 -0.002 0.000 0.265 289 E C 0.664 177.192 176.600 -0.120 0.000 1.073 289 E CA 1.639 57.996 56.400 -0.072 0.000 0.778 289 E CB -2.534 27.133 29.700 -0.054 0.000 1.362 289 E HN 0.726 nan 8.360 nan 0.000 0.413 290 T N -4.510 109.942 114.554 -0.169 0.000 3.028 290 T HA 0.042 4.390 4.350 -0.002 0.000 0.250 290 T C 1.009 175.465 174.700 -0.406 0.000 0.979 290 T CA 0.224 62.153 62.100 -0.285 0.000 1.004 290 T CB 0.176 68.852 68.868 -0.321 0.000 1.120 290 T HN 0.105 nan 8.240 nan 0.000 0.482 291 Q N 3.525 123.149 119.800 -0.293 0.000 2.318 291 Q HA 0.174 4.513 4.340 -0.002 0.000 0.270 291 Q C -0.711 175.168 176.000 -0.200 0.000 1.237 291 Q CA 0.133 55.813 55.803 -0.205 0.000 0.937 291 Q CB -0.326 28.466 28.738 0.091 0.000 1.375 291 Q HN 0.619 nan 8.270 nan 0.000 0.452 292 T N 0.951 115.262 114.554 -0.405 0.000 2.792 292 T HA 0.415 4.764 4.350 -0.002 0.000 0.280 292 T C -0.255 174.422 174.700 -0.039 0.000 0.990 292 T CA -1.017 60.931 62.100 -0.254 0.000 0.960 292 T CB 1.558 70.190 68.868 -0.395 0.000 0.939 292 T HN 0.509 nan 8.240 nan 0.000 0.439 293 E N 1.441 121.757 120.200 0.194 0.000 2.392 293 E HA 0.422 4.771 4.350 -0.002 0.000 0.259 293 E C -0.616 176.289 176.600 0.509 0.000 1.108 293 E CA -0.829 55.784 56.400 0.355 0.000 0.916 293 E CB 1.076 31.060 29.700 0.473 0.000 0.989 293 E HN 0.442 nan 8.360 nan 0.000 0.432 294 V N 3.295 123.493 119.914 0.475 0.000 2.320 294 V HA 0.126 4.245 4.120 -0.002 0.000 0.268 294 V C -1.130 175.175 176.094 0.352 0.000 1.021 294 V CA -0.656 61.909 62.300 0.442 0.000 0.813 294 V CB -0.551 31.505 31.823 0.388 0.000 1.054 294 V HN 0.514 nan 8.190 nan 0.000 0.444 295 Y N 2.151 122.590 120.300 0.232 0.000 2.397 295 Y HA 0.585 5.134 4.550 -0.002 0.000 0.335 295 Y C 0.707 176.805 175.900 0.331 0.000 1.213 295 Y CA -0.109 58.167 58.100 0.293 0.000 1.391 295 Y CB 1.039 39.714 38.460 0.358 0.000 1.293 295 Y HN 0.631 nan 8.280 nan 0.000 0.557 296 A N 2.777 125.847 122.820 0.416 0.000 2.449 296 A HA 0.643 4.962 4.320 -0.002 0.000 0.302 296 A C -2.284 175.378 177.584 0.129 0.000 1.048 296 A CA -0.636 51.607 52.037 0.342 0.000 0.708 296 A CB 1.018 20.288 19.000 0.449 0.000 1.274 296 A HN 0.612 nan 8.150 nan 0.000 0.410 297 Y N 2.106 122.128 120.300 -0.463 0.000 2.445 297 Y HA 0.452 5.001 4.550 -0.002 0.000 0.332 297 Y C -0.364 175.081 175.900 -0.758 0.000 1.037 297 Y CA -0.671 56.949 58.100 -0.798 0.000 1.296 297 Y CB 0.693 38.043 38.460 -1.850 0.000 1.099 297 Y HN 0.924 nan 8.280 nan 0.000 0.496 298 H N 6.539 124.918 119.070 -1.153 0.000 2.652 298 H HA 0.352 4.907 4.556 -0.002 0.000 0.349 298 H C -2.389 172.342 175.328 -0.995 0.000 1.099 298 H CA -2.150 53.111 56.048 -1.312 0.000 1.417 298 H CB 1.295 30.236 29.762 -1.368 0.000 1.457 298 H HN 0.402 nan 8.280 nan 0.000 0.568 299 P HA 0.006 nan 4.420 nan 0.000 0.238 299 P C -0.592 176.310 177.300 -0.663 0.000 1.434 299 P CA 0.825 63.425 63.100 -0.834 0.000 1.292 299 P CB -0.188 31.103 31.700 -0.681 0.000 1.804 300 K N 0.491 120.523 120.400 -0.613 0.000 4.234 300 K HA 0.200 4.519 4.320 -0.002 0.000 0.555 300 K C -1.096 175.331 176.600 -0.287 0.000 0.929 300 K CA -0.810 55.277 56.287 -0.333 0.000 0.851 300 K CB -0.204 32.176 32.500 -0.200 0.000 1.633 300 K HN 0.022 nan 8.250 nan 0.000 0.709 301 L N 1.160 122.313 121.223 -0.116 0.000 2.456 301 L HA 0.480 4.819 4.340 -0.002 0.000 0.246 301 L C 0.167 177.040 176.870 0.005 0.000 1.238 301 L CA 2.013 56.846 54.840 -0.013 0.000 0.826 301 L CB 0.189 42.262 42.059 0.023 0.000 1.150 301 L HN 0.770 nan 8.230 nan 0.000 0.514 302 G N 1.607 110.474 108.800 0.113 0.000 2.846 302 G HA2 -0.126 3.832 3.960 -0.002 0.000 0.254 302 G HA3 -0.126 3.832 3.960 -0.002 0.000 0.254 302 G C -0.259 174.826 174.900 0.308 0.000 1.017 302 G CA -0.217 44.978 45.100 0.158 0.000 1.188 302 G HN 0.746 nan 8.290 nan 0.000 0.518 303 E N 0.211 120.603 120.200 0.319 0.000 2.485 303 E HA -0.023 4.326 4.350 -0.002 0.000 0.266 303 E C 0.721 177.548 176.600 0.379 0.000 1.090 303 E CA 0.041 56.642 56.400 0.335 0.000 0.987 303 E CB 0.392 30.225 29.700 0.222 0.000 0.974 303 E HN 0.497 nan 8.360 nan 0.000 0.455 304 W N 1.889 123.235 121.300 0.077 0.000 2.761 304 W HA -0.006 4.653 4.660 -0.002 0.000 0.375 304 W C 0.803 177.484 176.519 0.269 0.000 1.271 304 W CA 0.523 57.988 57.345 0.200 0.000 1.281 304 W CB -0.563 28.945 29.460 0.080 0.000 1.373 304 W HN 0.274 nan 8.180 nan 0.000 0.587 305 I N 2.693 123.479 120.570 0.359 0.000 2.493 305 I HA 0.229 4.398 4.170 -0.002 0.000 0.298 305 I C 0.277 176.399 176.117 0.007 0.000 0.998 305 I CA -1.081 60.319 61.300 0.167 0.000 1.137 305 I CB 1.328 39.417 38.000 0.149 0.000 1.310 305 I HN 0.229 nan 8.210 nan 0.000 0.445 306 E N 5.531 125.543 120.200 -0.314 0.000 2.265 306 E HA 0.080 4.429 4.350 -0.002 0.000 0.272 306 E C 0.444 176.997 176.600 -0.078 0.000 1.067 306 E CA -0.174 55.987 56.400 -0.399 0.000 0.900 306 E CB 0.895 30.247 29.700 -0.580 0.000 1.017 306 E HN 0.597 nan 8.360 nan 0.000 0.431 307 V N 1.678 121.596 119.914 0.006 0.000 3.263 307 V HA 0.477 4.596 4.120 -0.002 0.000 0.248 307 V C 0.612 176.728 176.094 0.035 0.000 1.145 307 V CA 0.605 62.916 62.300 0.018 0.000 1.107 307 V CB 0.036 31.850 31.823 -0.014 0.000 0.797 307 V HN 0.559 nan 8.190 nan 0.000 0.467 308 A N -0.447 122.425 122.820 0.087 0.000 2.507 308 A HA 0.886 5.205 4.320 -0.002 0.000 0.284 308 A C -0.217 177.526 177.584 0.264 0.000 1.281 308 A CA -0.004 52.129 52.037 0.160 0.000 0.744 308 A CB 1.584 20.666 19.000 0.136 0.000 1.332 308 A HN 0.730 nan 8.150 nan 0.000 0.454 309 T N -0.331 114.452 114.554 0.382 0.000 4.063 309 T HA 0.514 4.863 4.350 -0.002 0.000 0.430 309 T C -1.738 173.298 174.700 0.559 0.000 1.293 309 T CA -0.250 62.111 62.100 0.436 0.000 1.109 309 T CB -0.212 68.860 68.868 0.340 0.000 1.320 309 T HN 1.795 nan 8.240 nan 0.000 0.456 310 F N 2.174 122.252 119.950 0.214 0.000 2.650 310 F HA 1.035 5.561 4.527 -0.002 0.000 0.320 310 F C 0.095 175.810 175.800 -0.142 0.000 1.091 310 F CA -0.603 57.473 58.000 0.127 0.000 0.962 310 F CB 1.154 40.178 39.000 0.040 0.000 1.363 310 F HN 0.875 nan 8.300 nan 0.000 0.482 311 G N -0.232 108.248 108.800 -0.533 0.000 2.554 311 G HA2 0.562 4.521 3.960 -0.002 0.000 0.306 311 G HA3 0.562 4.521 3.960 -0.002 0.000 0.306 311 G C -2.461 171.833 174.900 -1.010 0.000 1.320 311 G CA -0.765 43.536 45.100 -1.332 0.000 0.800 311 G HN 0.765 nan 8.290 nan 0.000 0.481 312 V N 0.538 119.936 119.914 -0.860 0.000 2.540 312 V HA 0.376 4.495 4.120 -0.002 0.000 0.302 312 V C -0.823 175.280 176.094 0.014 0.000 1.035 312 V CA -0.716 61.367 62.300 -0.362 0.000 0.873 312 V CB 1.395 33.092 31.823 -0.209 0.000 0.992 312 V HN 0.647 nan 8.190 nan 0.000 0.428 313 Y N 2.805 123.162 120.300 0.094 0.000 2.605 313 Y HA 0.107 4.656 4.550 -0.002 0.000 0.336 313 Y C 1.406 177.406 175.900 0.166 0.000 1.111 313 Y CA -0.540 57.711 58.100 0.251 0.000 1.422 313 Y CB 0.768 39.302 38.460 0.123 0.000 1.193 313 Y HN 0.783 nan 8.280 nan 0.000 0.526 314 S N 4.143 120.054 115.700 0.352 0.000 2.546 314 S HA 0.003 4.472 4.470 -0.002 0.000 0.290 314 S C -1.927 172.794 174.600 0.202 0.000 1.290 314 S CA -1.302 57.020 58.200 0.204 0.000 1.069 314 S CB 1.155 64.447 63.200 0.154 0.000 0.846 314 S HN 0.479 nan 8.310 nan 0.000 0.495 315 P HA -0.215 nan 4.420 nan 0.000 0.218 315 P C 1.503 178.888 177.300 0.141 0.000 1.152 315 P CA 1.082 64.259 63.100 0.127 0.000 0.857 315 P CB -0.017 31.733 31.700 0.083 0.000 0.787 316 I N -1.051 119.596 120.570 0.128 0.000 2.127 316 I HA -0.313 3.856 4.170 -0.002 0.000 0.241 316 I C 1.960 178.177 176.117 0.165 0.000 1.075 316 I CA 2.061 63.432 61.300 0.119 0.000 1.334 316 I CB -0.531 37.524 38.000 0.091 0.000 1.040 316 I HN -0.091 nan 8.210 nan 0.000 0.405 317 A N 1.187 124.131 122.820 0.206 0.000 1.883 317 A HA -0.186 4.133 4.320 -0.002 0.000 0.217 317 A C 2.253 180.101 177.584 0.441 0.000 1.186 317 A CA 1.812 54.013 52.037 0.273 0.000 0.624 317 A CB -1.105 18.055 19.000 0.265 0.000 0.822 317 A HN 0.584 nan 8.150 nan 0.000 0.444 318 L N -0.870 120.600 121.223 0.412 0.000 2.191 318 L HA -0.193 4.146 4.340 -0.002 0.000 0.212 318 L C 3.030 180.079 176.870 0.298 0.000 1.103 318 L CA 0.812 55.867 54.840 0.359 0.000 0.769 318 L CB -0.568 41.627 42.059 0.226 0.000 0.908 318 L HN 0.480 nan 8.230 nan 0.000 0.438 319 A N 0.361 123.318 122.820 0.229 0.000 1.855 319 A HA -0.197 4.122 4.320 -0.002 0.000 0.215 319 A C 2.276 179.958 177.584 0.163 0.000 1.191 319 A CA 1.413 53.547 52.037 0.162 0.000 0.613 319 A CB -0.336 18.734 19.000 0.117 0.000 0.829 319 A HN 0.277 nan 8.150 nan 0.000 0.442 320 K N -1.697 118.807 120.400 0.174 0.000 2.286 320 K HA -0.165 4.154 4.320 -0.002 0.000 0.203 320 K C 0.734 177.341 176.600 0.011 0.000 1.045 320 K CA 1.447 57.782 56.287 0.079 0.000 0.935 320 K CB -0.261 32.273 32.500 0.056 0.000 0.737 320 K HN 0.664 nan 8.250 nan 0.000 0.460 321 Y N 0.423 120.806 120.300 0.138 0.000 2.524 321 Y HA 0.098 4.647 4.550 -0.002 0.000 0.266 321 Y C 0.249 176.218 175.900 0.115 0.000 1.180 321 Y CA -0.369 57.822 58.100 0.152 0.000 1.244 321 Y CB -0.207 38.414 38.460 0.268 0.000 1.125 321 Y HN 0.165 nan 8.280 nan 0.000 0.524 322 N N 0.893 119.707 118.700 0.189 0.000 2.754 322 N HA -0.211 4.528 4.740 -0.002 0.000 0.248 322 N C -1.055 174.536 175.510 0.135 0.000 1.093 322 N CA -0.063 53.064 53.050 0.129 0.000 0.699 322 N CB -0.958 37.585 38.487 0.094 0.000 1.016 322 N HN 0.241 nan 8.380 nan 0.000 0.552 323 I N 1.650 122.314 120.570 0.158 0.000 2.328 323 I HA 0.139 4.307 4.170 -0.002 0.000 0.287 323 I C -0.058 176.113 176.117 0.090 0.000 1.012 323 I CA -0.696 60.674 61.300 0.118 0.000 1.195 323 I CB 1.122 39.195 38.000 0.121 0.000 1.350 323 I HN 0.182 nan 8.210 nan 0.000 0.464 324 D N 6.113 126.550 120.400 0.063 0.000 3.134 324 D HA 0.300 4.939 4.640 -0.002 0.000 0.248 324 D C -0.295 176.024 176.300 0.033 0.000 1.273 324 D CA -0.296 53.733 54.000 0.048 0.000 0.904 324 D CB 0.757 41.580 40.800 0.038 0.000 1.089 324 D HN 0.175 nan 8.370 nan 0.000 0.478 325 V N -0.141 119.793 119.914 0.034 0.000 2.963 325 V HA 0.315 4.434 4.120 -0.002 0.000 0.272 325 V C -2.705 173.395 176.094 0.011 0.000 1.559 325 V CA -1.627 60.681 62.300 0.013 0.000 0.959 325 V CB 2.340 34.160 31.823 -0.005 0.000 1.202 325 V HN 0.104 nan 8.190 nan 0.000 0.447 326 P HA 0.283 nan 4.420 nan 0.000 0.268 326 P C -1.033 176.231 177.300 -0.059 0.000 1.208 326 P CA 0.192 63.285 63.100 -0.011 0.000 0.777 326 P CB 1.151 32.837 31.700 -0.025 0.000 0.875 327 V N 3.533 123.390 119.914 -0.096 0.000 2.709 327 V HA 0.390 4.509 4.120 -0.002 0.000 0.308 327 V C 0.093 175.940 176.094 -0.411 0.000 1.062 327 V CA -0.665 61.489 62.300 -0.243 0.000 0.901 327 V CB 2.133 33.810 31.823 -0.242 0.000 1.003 327 V HN 0.596 nan 8.190 nan 0.000 0.425 328 M N 4.592 123.967 119.600 -0.375 0.000 2.268 328 M HA 0.571 5.050 4.480 -0.002 0.000 0.344 328 M C -1.077 175.007 176.300 -0.360 0.000 1.106 328 M CA -0.309 54.795 55.300 -0.328 0.000 1.010 328 M CB 1.014 33.515 32.600 -0.164 0.000 1.649 328 M HN 0.862 nan 8.290 nan 0.000 0.443 329 N N 4.849 123.367 118.700 -0.303 0.000 2.399 329 N HA 0.577 5.316 4.740 -0.002 0.000 0.284 329 N C -2.242 173.417 175.510 0.248 0.000 1.025 329 N CA -0.601 52.408 53.050 -0.069 0.000 0.885 329 N CB 1.398 39.861 38.487 -0.040 0.000 1.339 329 N HN 0.654 nan 8.380 nan 0.000 0.487 330 L N 2.996 124.397 121.223 0.297 0.000 2.333 330 L HA 0.898 5.237 4.340 -0.002 0.000 0.280 330 L C -0.092 177.040 176.870 0.437 0.000 1.004 330 L CA -0.392 54.666 54.840 0.363 0.000 0.820 330 L CB 1.411 43.537 42.059 0.112 0.000 1.247 330 L HN 0.629 nan 8.230 nan 0.000 0.416 331 G N 4.783 113.881 108.800 0.496 0.000 2.432 331 G HA2 0.653 4.611 3.960 -0.002 0.000 0.331 331 G HA3 0.653 4.611 3.960 -0.002 0.000 0.331 331 G C -1.906 173.106 174.900 0.187 0.000 1.170 331 G CA -0.623 44.654 45.100 0.295 0.000 0.943 331 G HN 0.791 nan 8.290 nan 0.000 0.483 332 L N 1.579 122.857 121.223 0.092 0.000 2.528 332 L HA 0.605 4.944 4.340 -0.002 0.000 0.267 332 L C 0.438 177.342 176.870 0.055 0.000 0.961 332 L CA -0.871 54.007 54.840 0.063 0.000 0.866 332 L CB 1.647 43.711 42.059 0.009 0.000 1.248 332 L HN 0.724 nan 8.230 nan 0.000 0.404 333 G N 3.369 112.223 108.800 0.089 0.000 2.346 333 G HA2 0.322 4.281 3.960 -0.002 0.000 0.275 333 G HA3 0.322 4.281 3.960 -0.002 0.000 0.275 333 G C 0.811 175.743 174.900 0.053 0.000 1.190 333 G CA -0.293 44.887 45.100 0.132 0.000 1.015 333 G HN 0.541 nan 8.290 nan 0.000 0.441 334 V N 3.167 123.112 119.914 0.052 0.000 2.261 334 V HA -0.179 3.940 4.120 -0.002 0.000 0.246 334 V C 2.668 178.769 176.094 0.011 0.000 1.047 334 V CA 2.238 64.544 62.300 0.009 0.000 1.015 334 V CB -0.594 31.232 31.823 0.004 0.000 0.642 334 V HN 0.703 nan 8.190 nan 0.000 0.446 335 E N -0.243 119.976 120.200 0.031 0.000 2.209 335 E HA -0.227 4.121 4.350 -0.002 0.000 0.196 335 E C 2.192 178.792 176.600 -0.000 0.000 0.993 335 E CA 1.109 57.509 56.400 -0.000 0.000 0.819 335 E CB -0.287 29.393 29.700 -0.033 0.000 0.745 335 E HN 0.377 nan 8.360 nan 0.000 0.477 336 R N 0.428 120.932 120.500 0.006 0.000 2.082 336 R HA -0.106 4.233 4.340 -0.002 0.000 0.228 336 R C 2.105 178.430 176.300 0.041 0.000 1.140 336 R CA 1.217 57.339 56.100 0.037 0.000 0.920 336 R CB -0.923 29.406 30.300 0.048 0.000 0.828 336 R HN 0.249 nan 8.270 nan 0.000 0.430 337 L N 0.536 121.752 121.223 -0.011 0.000 2.127 337 L HA -0.057 4.282 4.340 -0.002 0.000 0.211 337 L C 2.041 178.929 176.870 0.030 0.000 1.089 337 L CA 2.158 56.962 54.840 -0.060 0.000 0.757 337 L CB -0.895 41.011 42.059 -0.254 0.000 0.899 337 L HN 0.342 nan 8.230 nan 0.000 0.434 338 A N -0.351 122.503 122.820 0.056 0.000 1.873 338 A HA -0.306 4.013 4.320 -0.002 0.000 0.218 338 A C 2.282 179.980 177.584 0.190 0.000 1.193 338 A CA 2.569 54.686 52.037 0.134 0.000 0.629 338 A CB -0.649 18.374 19.000 0.039 0.000 0.826 338 A HN 0.551 nan 8.150 nan 0.000 0.447 339 M N -0.767 118.914 119.600 0.135 0.000 2.149 339 M HA -0.119 4.360 4.480 -0.002 0.000 0.261 339 M C 2.121 178.558 176.300 0.230 0.000 1.064 339 M CA 1.513 56.935 55.300 0.203 0.000 1.102 339 M CB -0.655 32.055 32.600 0.183 0.000 1.369 339 M HN 0.421 nan 8.290 nan 0.000 0.408 340 I N 0.264 120.942 120.570 0.180 0.000 2.226 340 I HA -0.287 3.882 4.170 -0.002 0.000 0.245 340 I C 2.294 178.502 176.117 0.151 0.000 1.100 340 I CA 1.294 62.697 61.300 0.172 0.000 1.374 340 I CB -0.460 37.670 38.000 0.217 0.000 1.057 340 I HN 0.252 nan 8.210 nan 0.000 0.413 341 I N 0.032 120.685 120.570 0.138 0.000 2.072 341 I HA -0.309 3.860 4.170 -0.002 0.000 0.235 341 I C 1.938 178.023 176.117 -0.054 0.000 1.058 341 I CA 1.843 63.141 61.300 -0.003 0.000 1.320 341 I CB -0.585 37.370 38.000 -0.075 0.000 1.047 341 I HN 0.130 nan 8.210 nan 0.000 0.397 342 Y N 1.418 121.799 120.300 0.135 0.000 2.477 342 Y HA 0.244 4.792 4.550 -0.002 0.000 0.303 342 Y C 1.490 177.573 175.900 0.305 0.000 1.202 342 Y CA 0.150 58.377 58.100 0.211 0.000 1.282 342 Y CB -0.908 37.677 38.460 0.209 0.000 1.071 342 Y HN 0.338 nan 8.280 nan 0.000 0.510 343 G N 0.309 109.303 108.800 0.324 0.000 2.370 343 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.293 343 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.293 343 G C -0.745 174.304 174.900 0.248 0.000 0.992 343 G CA -0.203 45.034 45.100 0.228 0.000 1.247 343 G HN 0.353 nan 8.290 nan 0.000 0.505 344 Y N -0.626 119.740 120.300 0.110 0.000 2.387 344 Y HA 0.471 5.020 4.550 -0.002 0.000 0.336 344 Y C 1.372 177.314 175.900 0.070 0.000 1.067 344 Y CA -0.879 57.270 58.100 0.081 0.000 1.114 344 Y CB 1.425 39.933 38.460 0.080 0.000 1.208 344 Y HN 0.372 nan 8.280 nan 0.000 0.458 345 E N 0.400 120.678 120.200 0.131 0.000 2.048 345 E HA -0.051 4.298 4.350 -0.002 0.000 0.193 345 E C -0.336 176.338 176.600 0.124 0.000 0.956 345 E CA 0.124 56.584 56.400 0.100 0.000 0.846 345 E CB 0.073 29.791 29.700 0.030 0.000 0.827 345 E HN 0.447 nan 8.360 nan 0.000 0.466 346 D N 1.206 121.662 120.400 0.093 0.000 2.382 346 D HA -0.026 4.613 4.640 -0.002 0.000 0.259 346 D C 0.993 177.397 176.300 0.173 0.000 1.224 346 D CA 0.029 54.088 54.000 0.098 0.000 0.894 346 D CB 1.472 42.290 40.800 0.031 0.000 1.127 346 D HN -0.161 nan 8.370 nan 0.000 0.487 347 V N 5.824 125.835 119.914 0.163 0.000 2.255 347 V HA -0.239 3.880 4.120 -0.002 0.000 0.247 347 V C 2.663 178.864 176.094 0.178 0.000 1.051 347 V CA 1.785 64.182 62.300 0.161 0.000 1.018 347 V CB -0.634 31.281 31.823 0.152 0.000 0.641 347 V HN 0.659 nan 8.190 nan 0.000 0.445 348 R N 0.765 121.369 120.500 0.174 0.000 2.096 348 R HA -0.226 4.113 4.340 -0.002 0.000 0.240 348 R C 2.192 178.650 176.300 0.264 0.000 1.139 348 R CA 2.132 58.359 56.100 0.211 0.000 0.952 348 R CB -0.688 29.671 30.300 0.097 0.000 0.854 348 R HN 0.492 nan 8.270 nan 0.000 0.436 349 A N 0.522 123.466 122.820 0.208 0.000 2.186 349 A HA -0.171 4.148 4.320 -0.002 0.000 0.219 349 A C 2.042 179.834 177.584 0.348 0.000 1.159 349 A CA 1.561 53.742 52.037 0.240 0.000 0.680 349 A CB -0.370 18.710 19.000 0.132 0.000 0.787 349 A HN 0.563 nan 8.150 nan 0.000 0.467 350 M N -1.373 118.393 119.600 0.276 0.000 2.738 350 M HA 0.024 4.502 4.480 -0.002 0.000 0.256 350 M C 1.726 178.024 176.300 -0.004 0.000 1.253 350 M CA 1.055 56.345 55.300 -0.016 0.000 1.223 350 M CB 0.197 32.618 32.600 -0.298 0.000 1.263 350 M HN 0.106 nan 8.290 nan 0.000 0.521 351 V N 0.376 120.354 119.914 0.107 0.000 2.380 351 V HA -0.242 3.877 4.120 -0.002 0.000 0.251 351 V C 0.387 176.399 176.094 -0.136 0.000 1.063 351 V CA 1.555 63.866 62.300 0.019 0.000 1.055 351 V CB -1.006 30.839 31.823 0.036 0.000 0.657 351 V HN 0.511 nan 8.190 nan 0.000 0.455 352 Y N -1.429 119.030 120.300 0.265 0.000 2.562 352 Y HA 0.382 4.931 4.550 -0.002 0.000 0.363 352 Y C -1.515 174.552 175.900 0.279 0.000 0.991 352 Y CA -2.858 55.438 58.100 0.327 0.000 1.121 352 Y CB 0.247 39.012 38.460 0.508 0.000 1.159 352 Y HN 0.149 nan 8.280 nan 0.000 0.651 353 P HA -0.257 nan 4.420 nan 0.000 0.224 353 P C 0.161 177.593 177.300 0.220 0.000 1.153 353 P CA 1.764 64.956 63.100 0.153 0.000 0.947 353 P CB 0.267 31.956 31.700 -0.019 0.000 0.790 354 Q N -1.766 118.144 119.800 0.184 0.000 2.456 354 Q HA 0.275 4.614 4.340 -0.002 0.000 0.234 354 Q C -0.349 175.744 176.000 0.156 0.000 1.061 354 Q CA 0.107 56.005 55.803 0.158 0.000 0.896 354 Q CB 0.346 29.116 28.738 0.053 0.000 1.233 354 Q HN 0.249 nan 8.270 nan 0.000 0.506 355 F N 1.155 121.232 119.950 0.211 0.000 3.250 355 F HA 0.070 4.596 4.527 -0.002 0.000 0.380 355 F C -0.322 175.625 175.800 0.245 0.000 1.184 355 F CA -0.192 57.923 58.000 0.191 0.000 0.890 355 F CB 0.505 39.618 39.000 0.189 0.000 1.634 355 F HN 0.492 nan 8.300 nan 0.000 0.499 356 Y N -0.246 120.239 120.300 0.308 0.000 2.588 356 Y HA 0.282 4.831 4.550 -0.002 0.000 0.100 356 Y C 0.307 176.297 175.900 0.150 0.000 0.966 356 Y CA -0.137 58.088 58.100 0.209 0.000 1.835 356 Y CB -0.217 38.325 38.460 0.137 0.000 1.158 356 Y HN -0.207 nan 8.280 nan 0.000 0.196 357 E N 0.625 121.110 120.200 0.476 0.000 2.416 357 E HA 0.207 4.556 4.350 -0.002 0.000 0.254 357 E C -1.310 175.332 176.600 0.069 0.000 1.241 357 E CA 0.903 57.357 56.400 0.089 0.000 0.969 357 E CB 0.380 30.107 29.700 0.044 0.000 0.999 357 E HN 0.538 nan 8.360 nan 0.000 0.481 358 Y N -2.464 117.896 120.300 0.101 0.000 3.441 358 Y HA 0.175 4.724 4.550 -0.002 0.000 0.314 358 Y C -0.237 175.687 175.900 0.040 0.000 0.966 358 Y CA -0.702 57.433 58.100 0.058 0.000 1.284 358 Y CB -1.199 37.286 38.460 0.042 0.000 1.310 358 Y HN 0.349 nan 8.280 nan 0.000 0.608 359 R N 3.114 123.575 120.500 -0.065 0.000 2.474 359 R HA 0.083 4.422 4.340 -0.002 0.000 0.290 359 R C -0.767 175.581 176.300 0.079 0.000 0.918 359 R CA 0.440 56.533 56.100 -0.012 0.000 1.130 359 R CB 0.303 30.570 30.300 -0.055 0.000 0.881 359 R HN 0.547 nan 8.270 nan 0.000 0.416 360 L N 5.394 126.674 121.223 0.095 0.000 2.255 360 L HA 0.219 4.558 4.340 -0.002 0.000 0.289 360 L C 0.545 177.443 176.870 0.046 0.000 1.046 360 L CA -0.642 54.246 54.840 0.081 0.000 0.816 360 L CB 1.416 43.527 42.059 0.086 0.000 1.197 360 L HN 0.793 nan 8.230 nan 0.000 0.427 361 S N 0.551 116.278 115.700 0.043 0.000 2.585 361 S HA 0.062 4.531 4.470 -0.002 0.000 0.273 361 S C 0.811 175.431 174.600 0.034 0.000 1.339 361 S CA -0.802 57.417 58.200 0.032 0.000 1.028 361 S CB 1.087 64.313 63.200 0.044 0.000 0.906 361 S HN 0.599 nan 8.310 nan 0.000 0.528 362 D N 1.608 122.024 120.400 0.027 0.000 2.149 362 D HA -0.175 4.464 4.640 -0.002 0.000 0.194 362 D C 1.909 178.239 176.300 0.050 0.000 1.001 362 D CA 1.274 55.299 54.000 0.041 0.000 0.849 362 D CB -0.220 40.616 40.800 0.059 0.000 0.939 362 D HN 0.501 nan 8.370 nan 0.000 0.449 363 R N 0.890 121.425 120.500 0.058 0.000 2.159 363 R HA -0.100 4.239 4.340 -0.002 0.000 0.237 363 R C 1.565 177.888 176.300 0.039 0.000 1.131 363 R CA 0.764 56.898 56.100 0.056 0.000 0.982 363 R CB -0.402 29.950 30.300 0.086 0.000 0.868 363 R HN 0.419 nan 8.270 nan 0.000 0.453 364 D N 0.260 120.686 120.400 0.043 0.000 2.149 364 D HA -0.024 4.615 4.640 -0.002 0.000 0.206 364 D C 2.049 178.360 176.300 0.018 0.000 0.967 364 D CA 0.404 54.426 54.000 0.036 0.000 0.848 364 D CB 0.063 40.891 40.800 0.045 0.000 0.998 364 D HN 0.012 nan 8.370 nan 0.000 0.474 365 I N 2.089 122.671 120.570 0.020 0.000 2.151 365 I HA -0.272 3.897 4.170 -0.002 0.000 0.243 365 I C 2.661 178.777 176.117 -0.001 0.000 1.080 365 I CA 0.864 62.171 61.300 0.012 0.000 1.339 365 I CB -1.355 36.655 38.000 0.016 0.000 1.039 365 I HN -0.121 nan 8.210 nan 0.000 0.409 366 A N 0.845 123.661 122.820 -0.007 0.000 1.917 366 A HA -0.173 4.146 4.320 -0.002 0.000 0.219 366 A C 2.316 179.865 177.584 -0.059 0.000 1.182 366 A CA 2.084 54.098 52.037 -0.038 0.000 0.633 366 A CB -1.375 17.584 19.000 -0.068 0.000 0.819 366 A HN 0.490 nan 8.150 nan 0.000 0.448 367 G N -1.868 106.900 108.800 -0.053 0.000 3.124 367 G HA2 0.264 4.223 3.960 -0.002 0.000 0.212 367 G HA3 0.264 4.223 3.960 -0.002 0.000 0.212 367 G C 0.968 175.857 174.900 -0.020 0.000 1.181 367 G CA 0.462 45.537 45.100 -0.042 0.000 0.803 367 G HN 0.488 nan 8.290 nan 0.000 0.529 368 M N -0.017 119.572 119.600 -0.017 0.000 2.300 368 M HA 0.386 4.865 4.480 -0.002 0.000 0.313 368 M C 0.082 176.374 176.300 -0.015 0.000 0.988 368 M CA 0.176 55.468 55.300 -0.013 0.000 1.012 368 M CB 1.093 33.689 32.600 -0.006 0.000 1.586 368 M HN -0.001 nan 8.290 nan 0.000 0.562 369 I N 1.830 122.391 120.570 -0.016 0.000 2.243 369 I HA 0.219 4.388 4.170 -0.002 0.000 0.289 369 I C 0.269 176.379 176.117 -0.012 0.000 1.140 369 I CA -0.229 61.065 61.300 -0.010 0.000 1.289 369 I CB -0.156 37.841 38.000 -0.005 0.000 1.498 369 I HN 0.209 nan 8.210 nan 0.000 0.561 370 R N 2.216 122.706 120.500 -0.017 0.000 2.652 370 R HA 0.487 4.826 4.340 -0.002 0.000 0.272 370 R C -0.335 175.956 176.300 -0.014 0.000 1.162 370 R CA -0.694 55.392 56.100 -0.023 0.000 1.199 370 R CB 0.795 31.074 30.300 -0.036 0.000 1.166 370 R HN 0.148 nan 8.270 nan 0.000 0.597 371 V N 1.286 121.186 119.914 -0.023 0.000 2.407 371 V HA -0.024 4.094 4.120 -0.002 0.000 0.278 371 V C 0.831 176.914 176.094 -0.018 0.000 1.037 371 V CA -0.042 62.251 62.300 -0.012 0.000 0.900 371 V CB 1.314 33.116 31.823 -0.035 0.000 0.983 371 V HN 0.792 nan 8.190 nan 0.000 0.459 372 D N 4.344 124.742 120.400 -0.003 0.000 2.157 372 D HA -0.109 4.530 4.640 -0.002 0.000 0.197 372 D C 0.687 176.981 176.300 -0.009 0.000 0.995 372 D CA 1.774 55.769 54.000 -0.009 0.000 0.860 372 D CB 0.260 41.057 40.800 -0.005 0.000 1.016 372 D HN 0.579 nan 8.370 nan 0.000 0.452 373 K N -0.819 119.585 120.400 0.008 0.000 2.259 373 K HA 0.550 4.869 4.320 -0.002 0.000 0.252 373 K C -1.094 175.535 176.600 0.048 0.000 0.936 373 K CA -1.000 55.296 56.287 0.014 0.000 0.810 373 K CB 3.016 35.520 32.500 0.006 0.000 1.143 373 K HN 0.141 nan 8.250 nan 0.000 0.427 374 V N -0.928 119.019 119.914 0.054 0.000 3.087 374 V HA 0.495 4.614 4.120 -0.002 0.000 0.306 374 V C -2.942 173.235 176.094 0.140 0.000 1.187 374 V CA -2.713 59.654 62.300 0.111 0.000 0.999 374 V CB 1.569 33.430 31.823 0.062 0.000 1.049 374 V HN 0.529 nan 8.190 nan 0.000 0.431 375 P HA 0.317 nan 4.420 nan 0.000 0.264 375 P C 0.674 178.071 177.300 0.162 0.000 1.193 375 P CA 0.083 63.308 63.100 0.207 0.000 0.763 375 P CB 0.286 32.207 31.700 0.369 0.000 0.810 376 I N 0.186 120.802 120.570 0.077 0.000 3.855 376 I HA 0.285 4.454 4.170 -0.002 0.000 0.327 376 I C -0.518 175.643 176.117 0.073 0.000 1.359 376 I CA 0.268 61.601 61.300 0.055 0.000 1.142 376 I CB -0.227 37.780 38.000 0.013 0.000 1.041 376 I HN 0.089 nan 8.210 nan 0.000 0.403 377 L N 1.718 123.028 121.223 0.146 0.000 2.372 377 L HA 0.317 4.656 4.340 -0.002 0.000 0.273 377 L C 0.964 178.028 176.870 0.322 0.000 0.989 377 L CA -0.415 54.564 54.840 0.231 0.000 0.841 377 L CB 1.775 44.027 42.059 0.321 0.000 1.225 377 L HN 0.078 nan 8.230 nan 0.000 0.414 378 D N 2.096 122.629 120.400 0.221 0.000 2.191 378 D HA -0.247 4.392 4.640 -0.002 0.000 0.195 378 D C 1.351 177.796 176.300 0.242 0.000 1.003 378 D CA 1.986 56.114 54.000 0.213 0.000 0.867 378 D CB 0.539 41.419 40.800 0.134 0.000 0.926 378 D HN 0.697 nan 8.370 nan 0.000 0.450 379 E N -0.950 119.391 120.200 0.235 0.000 2.017 379 E HA -0.171 4.177 4.350 -0.002 0.000 0.193 379 E C 2.347 178.949 176.600 0.002 0.000 0.997 379 E CA 0.974 57.421 56.400 0.079 0.000 0.804 379 E CB -0.323 29.434 29.700 0.094 0.000 0.757 379 E HN 0.336 nan 8.360 nan 0.000 0.448 380 F N 0.136 120.150 119.950 0.105 0.000 2.102 380 F HA -0.211 4.315 4.527 -0.002 0.000 0.298 380 F C 2.409 178.339 175.800 0.216 0.000 1.105 380 F CA 1.238 59.340 58.000 0.171 0.000 1.239 380 F CB -0.925 38.249 39.000 0.290 0.000 0.991 380 F HN 0.087 nan 8.300 nan 0.000 0.474 381 Y N 1.541 122.023 120.300 0.303 0.000 2.069 381 Y HA -0.339 4.210 4.550 -0.002 0.000 0.278 381 Y C 2.107 178.077 175.900 0.116 0.000 1.175 381 Y CA 2.131 60.337 58.100 0.177 0.000 1.134 381 Y CB -1.186 37.299 38.460 0.041 0.000 0.965 381 Y HN 0.138 nan 8.280 nan 0.000 0.498 382 N N -0.883 117.833 118.700 0.026 0.000 2.104 382 N HA -0.261 4.478 4.740 -0.002 0.000 0.190 382 N C 1.849 177.272 175.510 -0.146 0.000 1.024 382 N CA 1.250 54.233 53.050 -0.110 0.000 0.853 382 N CB -0.597 37.874 38.487 -0.027 0.000 1.008 382 N HN 0.429 nan 8.380 nan 0.000 0.424 383 F N 2.052 121.857 119.950 -0.242 0.000 2.126 383 F HA -0.194 4.332 4.527 -0.002 0.000 0.299 383 F C 2.303 177.991 175.800 -0.187 0.000 1.096 383 F CA 1.193 59.035 58.000 -0.263 0.000 1.255 383 F CB -0.195 38.586 39.000 -0.366 0.000 0.997 383 F HN -0.021 nan 8.300 nan 0.000 0.479 384 A N 1.162 123.881 122.820 -0.168 0.000 1.842 384 A HA -0.284 4.035 4.320 -0.002 0.000 0.217 384 A C 2.117 179.419 177.584 -0.469 0.000 1.206 384 A CA 2.073 53.926 52.037 -0.306 0.000 0.630 384 A CB -1.306 17.613 19.000 -0.136 0.000 0.839 384 A HN 0.555 nan 8.150 nan 0.000 0.447 385 N N -0.234 118.202 118.700 -0.439 0.000 2.069 385 N HA -0.247 4.492 4.740 -0.002 0.000 0.196 385 N C 1.756 177.068 175.510 -0.330 0.000 1.024 385 N CA 1.842 54.668 53.050 -0.374 0.000 0.869 385 N CB -0.516 37.779 38.487 -0.320 0.000 1.035 385 N HN 0.793 nan 8.380 nan 0.000 0.434 386 E N 0.556 120.548 120.200 -0.347 0.000 2.072 386 E HA -0.108 4.241 4.350 -0.002 0.000 0.191 386 E C 1.956 178.320 176.600 -0.393 0.000 0.985 386 E CA 0.398 56.605 56.400 -0.320 0.000 0.801 386 E CB -0.009 29.514 29.700 -0.296 0.000 0.750 386 E HN 0.134 nan 8.360 nan 0.000 0.452 387 L N 1.327 122.188 121.223 -0.604 0.000 2.201 387 L HA -0.123 4.215 4.340 -0.002 0.000 0.212 387 L C 1.999 178.653 176.870 -0.359 0.000 1.105 387 L CA 1.304 55.791 54.840 -0.589 0.000 0.775 387 L CB -0.540 40.994 42.059 -0.876 0.000 0.913 387 L HN 0.309 nan 8.230 nan 0.000 0.440 388 I N -0.266 120.092 120.570 -0.352 0.000 2.202 388 I HA -0.273 3.895 4.170 -0.002 0.000 0.242 388 I C 2.096 178.095 176.117 -0.197 0.000 1.091 388 I CA 1.214 62.349 61.300 -0.275 0.000 1.368 388 I CB -0.394 37.411 38.000 -0.325 0.000 1.058 388 I HN 0.213 nan 8.210 nan 0.000 0.410 389 D N 0.978 121.265 120.400 -0.190 0.000 2.218 389 D HA -0.122 4.517 4.640 -0.002 0.000 0.204 389 D C 2.242 178.471 176.300 -0.119 0.000 0.976 389 D CA 1.245 55.162 54.000 -0.138 0.000 0.853 389 D CB 0.070 40.792 40.800 -0.129 0.000 0.939 389 D HN 0.390 nan 8.370 nan 0.000 0.481 390 I N 0.591 121.078 120.570 -0.139 0.000 2.163 390 I HA -0.254 3.914 4.170 -0.002 0.000 0.240 390 I C 2.491 178.560 176.117 -0.081 0.000 1.081 390 I CA 0.610 61.846 61.300 -0.107 0.000 1.353 390 I CB -0.377 37.549 38.000 -0.123 0.000 1.054 390 I HN 0.031 nan 8.210 nan 0.000 0.407 391 C N 1.544 120.789 119.300 -0.092 0.000 2.400 391 C HA -0.118 4.340 4.460 -0.002 0.000 0.291 391 C C 1.554 176.514 174.990 -0.050 0.000 1.372 391 C CA -0.095 58.885 59.018 -0.063 0.000 1.800 391 C CB -1.292 26.403 27.740 -0.075 0.000 1.869 391 C HN 0.286 nan 8.230 nan 0.000 0.533 392 I N 1.961 122.494 120.570 -0.061 0.000 2.472 392 I HA 0.335 4.504 4.170 -0.002 0.000 0.305 392 I C 0.587 176.681 176.117 -0.039 0.000 1.196 392 I CA 0.640 61.909 61.300 -0.051 0.000 1.613 392 I CB -2.055 35.910 38.000 -0.059 0.000 1.501 392 I HN 0.287 nan 8.210 nan 0.000 0.754 393 A N 4.823 127.627 122.820 -0.028 0.000 2.597 393 A HA 0.553 4.872 4.320 -0.002 0.000 0.292 393 A C 0.230 177.808 177.584 -0.009 0.000 1.057 393 A CA -0.668 51.357 52.037 -0.019 0.000 0.674 393 A CB 1.278 20.268 19.000 -0.017 0.000 1.278 393 A HN 0.491 nan 8.150 nan 0.000 0.416 394 N N -0.242 118.454 118.700 -0.007 0.000 5.902 394 N HA -0.199 4.540 4.740 -0.002 0.000 0.362 394 N C 0.115 175.624 175.510 -0.002 0.000 0.922 394 N CA 1.630 54.680 53.050 -0.001 0.000 1.344 394 N CB -0.268 38.224 38.487 0.009 0.000 0.775 394 N HN 0.942 nan 8.380 nan 0.000 0.501 395 K N -0.156 120.246 120.400 0.003 0.000 1.725 395 K HA 0.201 4.519 4.320 -0.002 0.000 0.292 395 K C -0.964 175.642 176.600 0.010 0.000 0.876 395 K CA -0.481 55.807 56.287 0.002 0.000 0.564 395 K CB 0.164 32.661 32.500 -0.004 0.000 3.053 395 K HN 0.536 nan 8.250 nan 0.000 1.082 396 D N 0.810 121.214 120.400 0.007 0.000 2.361 396 D HA 0.121 4.760 4.640 -0.002 0.000 0.239 396 D C -0.265 176.045 176.300 0.017 0.000 1.200 396 D CA 0.968 54.975 54.000 0.012 0.000 0.915 396 D CB 0.891 41.695 40.800 0.006 0.000 1.170 396 D HN 0.501 nan 8.370 nan 0.000 0.444 397 K N 0.260 120.674 120.400 0.023 0.000 2.055 397 K HA -0.063 4.256 4.320 -0.002 0.000 0.128 397 K C -0.569 176.049 176.600 0.030 0.000 1.918 397 K CA 0.040 56.341 56.287 0.023 0.000 0.985 397 K CB -0.266 32.250 32.500 0.026 0.000 1.971 397 K HN 0.373 nan 8.250 nan 0.000 0.385 398 E N 0.831 121.051 120.200 0.033 0.000 2.604 398 E HA -0.267 4.082 4.350 -0.002 0.000 0.255 398 E C -0.648 175.990 176.600 0.063 0.000 1.164 398 E CA 1.531 57.953 56.400 0.038 0.000 0.737 398 E CB -1.939 27.774 29.700 0.023 0.000 1.317 398 E HN 0.750 nan 8.360 nan 0.000 0.417 399 S N -3.636 112.118 115.700 0.089 0.000 3.465 399 S HA -0.157 4.312 4.470 -0.002 0.000 0.849 399 S C -1.332 173.281 174.600 0.021 0.000 1.200 399 S CA 0.014 58.280 58.200 0.110 0.000 0.947 399 S CB -0.595 62.741 63.200 0.227 0.000 0.609 399 S HN 0.151 nan 8.310 nan 0.000 0.300 400 P HA 0.771 nan 4.420 nan 0.000 0.320 400 P C 0.831 178.095 177.300 -0.060 0.000 1.341 400 P CA 1.007 64.033 63.100 -0.122 0.000 0.837 400 P CB 0.226 31.769 31.700 -0.262 0.000 2.074 401 C N -3.484 115.756 119.300 -0.099 0.000 3.041 401 C HA 0.664 5.122 4.460 -0.002 0.000 0.352 401 C C -0.657 174.300 174.990 -0.054 0.000 4.010 401 C CA -0.080 58.913 59.018 -0.042 0.000 1.266 401 C CB 0.321 28.064 27.740 0.006 0.000 4.463 401 C HN 0.416 nan 8.230 nan 0.000 0.413 402 S N 0.034 115.718 115.700 -0.028 0.000 2.612 402 S HA 0.443 4.912 4.470 -0.002 0.000 0.203 402 S C -0.822 173.775 174.600 -0.004 0.000 0.965 402 S CA -0.074 58.112 58.200 -0.024 0.000 1.157 402 S CB 0.831 64.021 63.200 -0.018 0.000 1.526 402 S HN 0.940 nan 8.310 nan 0.000 0.423 403 V N 1.478 121.396 119.914 0.008 0.000 2.361 403 V HA 0.364 4.483 4.120 -0.002 0.000 0.252 403 V C 0.790 176.916 176.094 0.052 0.000 0.986 403 V CA -0.288 62.031 62.300 0.033 0.000 1.033 403 V CB 0.816 32.669 31.823 0.049 0.000 1.282 403 V HN 0.591 nan 8.190 nan 0.000 0.514 404 E N 1.281 121.504 120.200 0.039 0.000 2.290 404 E HA 0.138 4.487 4.350 -0.002 0.000 0.195 404 E C 0.484 177.123 176.600 0.065 0.000 0.938 404 E CA 0.260 56.693 56.400 0.055 0.000 1.018 404 E CB 0.870 30.586 29.700 0.027 0.000 1.042 404 E HN 0.364 nan 8.360 nan 0.000 0.483 405 V N 3.755 123.696 119.914 0.046 0.000 2.621 405 V HA -0.098 4.021 4.120 -0.002 0.000 0.300 405 V C 0.142 176.280 176.094 0.073 0.000 1.031 405 V CA 0.885 63.215 62.300 0.050 0.000 1.210 405 V CB -0.283 31.560 31.823 0.034 0.000 0.864 405 V HN 0.219 nan 8.190 nan 0.000 0.477 406 K N 4.052 124.508 120.400 0.092 0.000 2.439 406 K HA 0.568 4.887 4.320 -0.002 0.000 0.260 406 K C -0.030 176.651 176.600 0.135 0.000 1.032 406 K CA -1.186 55.186 56.287 0.143 0.000 0.882 406 K CB 1.078 33.708 32.500 0.216 0.000 1.420 406 K HN 0.371 nan 8.250 nan 0.000 0.455 407 R N 1.541 122.163 120.500 0.202 0.000 2.777 407 R HA -0.122 4.217 4.340 -0.002 0.000 0.268 407 R C 0.154 176.530 176.300 0.128 0.000 0.979 407 R CA 0.664 56.874 56.100 0.184 0.000 1.117 407 R CB -0.277 30.172 30.300 0.249 0.000 0.985 407 R HN 0.654 nan 8.270 nan 0.000 0.442 408 E N -0.218 120.072 120.200 0.150 0.000 4.090 408 E HA 0.160 4.509 4.350 -0.002 0.000 0.235 408 E C -0.703 175.931 176.600 0.057 0.000 1.187 408 E CA -0.477 55.943 56.400 0.033 0.000 1.308 408 E CB -0.616 29.092 29.700 0.013 0.000 1.222 408 E HN 0.333 nan 8.360 nan 0.000 0.414 409 F N 0.230 120.095 119.950 -0.141 0.000 2.380 409 F HA 0.558 5.084 4.527 -0.002 0.000 0.325 409 F C 0.656 176.426 175.800 -0.051 0.000 1.136 409 F CA -1.587 56.347 58.000 -0.111 0.000 1.171 409 F CB 0.364 39.252 39.000 -0.186 0.000 1.230 409 F HN 0.067 nan 8.300 nan 0.000 0.554 410 N N 0.770 119.521 118.700 0.085 0.000 2.483 410 N HA 0.111 4.850 4.740 -0.002 0.000 0.269 410 N C -0.662 174.961 175.510 0.188 0.000 1.209 410 N CA -0.283 52.810 53.050 0.071 0.000 0.969 410 N CB 1.445 39.986 38.487 0.091 0.000 1.173 410 N HN 0.720 nan 8.380 nan 0.000 0.475 411 F N 0.623 120.580 119.950 0.012 0.000 2.432 411 F HA 0.356 4.882 4.527 -0.002 0.000 0.247 411 F C 1.224 177.072 175.800 0.079 0.000 0.972 411 F CA 0.520 58.573 58.000 0.089 0.000 1.083 411 F CB -0.054 38.977 39.000 0.052 0.000 1.285 411 F HN 0.598 nan 8.300 nan 0.000 0.693 412 N N -1.339 117.393 118.700 0.052 0.000 2.166 412 N HA 0.333 5.072 4.740 -0.002 0.000 0.213 412 N C -0.686 174.837 175.510 0.023 0.000 1.222 412 N CA 0.430 53.435 53.050 -0.074 0.000 0.900 412 N CB 1.669 40.080 38.487 -0.126 0.000 1.055 412 N HN 0.328 nan 8.380 nan 0.000 0.515 413 G N 0.976 109.823 108.800 0.077 0.000 2.213 413 G HA2 0.111 4.069 3.960 -0.002 0.000 0.249 413 G HA3 0.111 4.069 3.960 -0.002 0.000 0.249 413 G C -0.122 174.813 174.900 0.057 0.000 2.618 413 G CA -0.561 44.572 45.100 0.055 0.000 0.788 413 G HN 0.109 nan 8.290 nan 0.000 0.498 414 E N -0.831 119.396 120.200 0.045 0.000 3.904 414 E HA -0.224 4.125 4.350 -0.002 0.000 0.316 414 E C 0.788 177.400 176.600 0.019 0.000 0.643 414 E CA 1.125 57.542 56.400 0.029 0.000 1.129 414 E CB -0.465 29.247 29.700 0.020 0.000 1.635 414 E HN 0.499 nan 8.360 nan 0.000 0.424 415 R N 1.840 122.367 120.500 0.046 0.000 2.507 415 R HA 0.086 4.424 4.340 -0.002 0.000 0.341 415 R C 0.921 177.181 176.300 -0.067 0.000 0.960 415 R CA 1.009 57.118 56.100 0.014 0.000 1.032 415 R CB -0.319 30.038 30.300 0.095 0.000 0.933 415 R HN 0.459 nan 8.270 nan 0.000 0.418 416 R N -1.007 119.423 120.500 -0.117 0.000 3.712 416 R HA 0.362 4.701 4.340 -0.002 0.000 0.250 416 R C -0.593 175.605 176.300 -0.169 0.000 1.123 416 R CA -0.995 54.984 56.100 -0.203 0.000 0.904 416 R CB 0.421 30.648 30.300 -0.121 0.000 1.585 416 R HN -0.067 nan 8.270 nan 0.000 0.418 417 V N 1.121 120.958 119.914 -0.129 0.000 5.981 417 V HA -0.147 3.972 4.120 -0.002 0.000 0.233 417 V C -0.577 175.462 176.094 -0.093 0.000 0.653 417 V CA 1.004 63.258 62.300 -0.077 0.000 0.677 417 V CB -1.685 30.111 31.823 -0.045 0.000 0.632 417 V HN 0.516 nan 8.190 nan 0.000 0.464 418 I N 3.398 123.898 120.570 -0.116 0.000 2.442 418 I HA 0.295 4.464 4.170 -0.002 0.000 0.279 418 I C 0.702 176.820 176.117 0.002 0.000 1.081 418 I CA -0.379 60.865 61.300 -0.093 0.000 1.197 418 I CB 0.895 38.764 38.000 -0.218 0.000 1.394 418 I HN 0.386 nan 8.210 nan 0.000 0.488 419 K N 4.794 125.216 120.400 0.037 0.000 2.378 419 K HA 0.331 4.649 4.320 -0.002 0.000 0.288 419 K C -0.601 176.071 176.600 0.121 0.000 1.057 419 K CA -0.173 56.159 56.287 0.076 0.000 0.971 419 K CB 1.270 33.806 32.500 0.060 0.000 0.975 419 K HN 0.277 nan 8.250 nan 0.000 0.475 420 V N 3.642 123.650 119.914 0.158 0.000 2.326 420 V HA 0.151 4.270 4.120 -0.002 0.000 0.281 420 V C -0.069 176.129 176.094 0.173 0.000 1.015 420 V CA -0.776 61.638 62.300 0.191 0.000 0.823 420 V CB 1.081 33.065 31.823 0.269 0.000 1.009 420 V HN 0.728 nan 8.190 nan 0.000 0.436 421 E N 3.804 124.116 120.200 0.187 0.000 2.216 421 E HA 0.586 4.935 4.350 -0.002 0.000 0.279 421 E C -1.325 175.453 176.600 0.296 0.000 0.997 421 E CA -0.706 55.821 56.400 0.211 0.000 0.817 421 E CB 1.756 31.577 29.700 0.202 0.000 1.096 421 E HN 0.597 nan 8.360 nan 0.000 0.393 422 I N 5.766 126.509 120.570 0.289 0.000 2.465 422 I HA 0.552 4.720 4.170 -0.002 0.000 0.291 422 I C -1.564 174.800 176.117 0.412 0.000 1.014 422 I CA -0.531 60.925 61.300 0.258 0.000 1.093 422 I CB 0.903 38.969 38.000 0.110 0.000 1.267 422 I HN 0.567 nan 8.210 nan 0.000 0.431 423 F N 4.068 124.033 119.950 0.026 0.000 2.878 423 F HA 0.605 5.131 4.527 -0.002 0.000 0.322 423 F C -1.642 174.173 175.800 0.025 0.000 1.154 423 F CA -1.143 56.869 58.000 0.020 0.000 0.896 423 F CB 0.712 39.724 39.000 0.019 0.000 1.313 423 F HN 0.365 nan 8.300 nan 0.000 0.451 424 E N 1.422 121.632 120.200 0.016 0.000 2.207 424 E HA 0.339 4.688 4.350 -0.002 0.000 0.250 424 E C 0.118 176.738 176.600 0.033 0.000 0.890 424 E CA -0.302 56.045 56.400 -0.087 0.000 0.749 424 E CB 0.989 30.670 29.700 -0.031 0.000 1.193 424 E HN 0.683 nan 8.360 nan 0.000 0.423 425 N N 3.182 121.875 118.700 -0.012 0.000 2.043 425 N HA -0.161 4.577 4.740 -0.002 0.000 0.193 425 N C -0.330 175.207 175.510 0.045 0.000 1.037 425 N CA 1.189 54.319 53.050 0.133 0.000 0.851 425 N CB 0.161 38.726 38.487 0.130 0.000 1.027 425 N HN 0.510 nan 8.380 nan 0.000 0.422 426 E N 1.963 122.142 120.200 -0.035 0.000 2.417 426 E HA 0.024 4.373 4.350 -0.002 0.000 0.261 426 E C -2.125 174.449 176.600 -0.044 0.000 1.000 426 E CA -1.233 55.127 56.400 -0.067 0.000 0.919 426 E CB 0.394 29.996 29.700 -0.162 0.000 0.955 426 E HN 0.453 nan 8.360 nan 0.000 0.455 427 P HA 0.002 nan 4.420 nan 0.000 0.272 427 P C -0.572 176.712 177.300 -0.027 0.000 1.240 427 P CA -0.174 62.917 63.100 -0.016 0.000 0.791 427 P CB 0.483 32.178 31.700 -0.009 0.000 0.978 428 N N -1.182 117.509 118.700 -0.016 0.000 2.800 428 N HA -0.171 4.568 4.740 -0.002 0.000 0.250 428 N C -0.254 175.243 175.510 -0.023 0.000 1.078 428 N CA 1.277 54.317 53.050 -0.017 0.000 0.804 428 N CB -1.660 36.816 38.487 -0.019 0.000 1.135 428 N HN 0.566 nan 8.380 nan 0.000 0.565 429 K N 0.168 120.553 120.400 -0.025 0.000 2.792 429 K HA 0.214 4.533 4.320 -0.002 0.000 0.207 429 K C 0.118 176.710 176.600 -0.013 0.000 1.103 429 K CA -0.423 55.847 56.287 -0.027 0.000 1.048 429 K CB 0.657 33.125 32.500 -0.053 0.000 0.777 429 K HN 0.172 nan 8.250 nan 0.000 0.468 430 K N -0.213 120.184 120.400 -0.006 0.000 2.147 430 K HA -0.256 4.063 4.320 -0.002 0.000 0.260 430 K C 0.679 177.287 176.600 0.013 0.000 1.616 430 K CA 0.811 57.099 56.287 0.002 0.000 0.716 430 K CB -0.829 31.669 32.500 -0.004 0.000 0.803 430 K HN 0.043 nan 8.250 nan 0.000 0.884 431 L N 0.670 121.903 121.223 0.017 0.000 2.313 431 L HA -0.008 4.331 4.340 -0.002 0.000 0.214 431 L C 1.497 178.380 176.870 0.021 0.000 1.119 431 L CA 1.885 56.747 54.840 0.036 0.000 0.809 431 L CB -0.446 41.634 42.059 0.035 0.000 0.933 431 L HN 0.530 nan 8.230 nan 0.000 0.449 432 L N -2.419 118.808 121.223 0.005 0.000 3.048 432 L HA 0.519 4.858 4.340 -0.002 0.000 0.278 432 L C 0.571 177.445 176.870 0.006 0.000 1.057 432 L CA 0.534 55.373 54.840 -0.001 0.000 1.073 432 L CB 0.045 42.105 42.059 0.002 0.000 1.802 432 L HN 0.027 nan 8.230 nan 0.000 0.562 433 G N -0.361 108.443 108.800 0.007 0.000 2.339 433 G HA2 0.313 4.272 3.960 -0.002 0.000 0.302 433 G HA3 0.313 4.272 3.960 -0.002 0.000 0.302 433 G C -2.798 172.105 174.900 0.004 0.000 1.425 433 G CA -0.114 44.993 45.100 0.013 0.000 0.899 433 G HN -0.279 nan 8.290 nan 0.000 0.619 434 P HA 0.125 nan 4.420 nan 0.000 0.255 434 P C 0.803 178.083 177.300 -0.034 0.000 1.357 434 P CA 1.152 64.239 63.100 -0.022 0.000 0.839 434 P CB 0.406 32.094 31.700 -0.020 0.000 1.356 435 S N -1.040 114.654 115.700 -0.011 0.000 5.026 435 S HA 0.027 4.496 4.470 -0.002 0.000 0.144 435 S C 0.999 175.574 174.600 -0.040 0.000 1.017 435 S CA 0.660 58.834 58.200 -0.044 0.000 1.275 435 S CB -0.672 62.515 63.200 -0.022 0.000 2.035 435 S HN -0.003 nan 8.310 nan 0.000 0.769 436 V N 0.636 120.586 119.914 0.060 0.000 2.401 436 V HA -0.198 3.921 4.120 -0.002 0.000 0.121 436 V C 0.278 176.357 176.094 -0.026 0.000 0.460 436 V CA 1.961 64.330 62.300 0.115 0.000 1.293 436 V CB -2.685 29.188 31.823 0.082 0.000 1.519 436 V HN 0.666 nan 8.190 nan 0.000 0.976 437 L N -1.179 119.941 121.223 -0.171 0.000 3.439 437 L HA 0.453 4.792 4.340 -0.002 0.000 0.313 437 L C 0.481 177.195 176.870 -0.259 0.000 1.292 437 L CA -0.349 54.393 54.840 -0.164 0.000 1.020 437 L CB 0.347 42.340 42.059 -0.109 0.000 1.424 437 L HN 0.340 nan 8.230 nan 0.000 0.612 438 N N 1.284 119.657 118.700 -0.544 0.000 2.452 438 N HA 0.014 4.752 4.740 -0.002 0.000 0.266 438 N C 1.093 176.402 175.510 -0.335 0.000 1.209 438 N CA -0.011 52.708 53.050 -0.552 0.000 0.929 438 N CB 0.759 38.571 38.487 -1.124 0.000 1.063 438 N HN 0.078 nan 8.380 nan 0.000 0.472 439 E N 1.207 121.284 120.200 -0.205 0.000 2.204 439 E HA -0.067 4.282 4.350 -0.002 0.000 0.195 439 E C -0.073 176.328 176.600 -0.331 0.000 0.990 439 E CA 0.478 56.677 56.400 -0.335 0.000 0.821 439 E CB 0.039 29.330 29.700 -0.683 0.000 0.750 439 E HN 0.423 nan 8.360 nan 0.000 0.477 440 V N 1.425 121.254 119.914 -0.141 0.000 5.979 440 V HA -0.273 3.846 4.120 -0.002 0.000 0.296 440 V C -0.208 175.861 176.094 -0.041 0.000 0.582 440 V CA 0.552 62.859 62.300 0.011 0.000 0.932 440 V CB -2.517 29.335 31.823 0.048 0.000 1.005 440 V HN 0.136 nan 8.190 nan 0.000 0.511 441 Y N 0.864 121.231 120.300 0.112 0.000 2.356 441 Y HA 0.756 5.305 4.550 -0.002 0.000 0.341 441 Y C 0.706 176.694 175.900 0.147 0.000 1.343 441 Y CA -0.629 57.545 58.100 0.124 0.000 1.570 441 Y CB 0.882 39.432 38.460 0.149 0.000 1.558 441 Y HN 0.235 nan 8.280 nan 0.000 0.557 442 V N 0.474 120.606 119.914 0.363 0.000 2.668 442 V HA 0.317 4.436 4.120 -0.002 0.000 0.304 442 V C -1.723 174.576 176.094 0.342 0.000 1.071 442 V CA -0.976 61.473 62.300 0.249 0.000 0.894 442 V CB 1.536 33.437 31.823 0.130 0.000 1.008 442 V HN 0.609 nan 8.190 nan 0.000 0.425 443 Y N 2.795 123.218 120.300 0.205 0.000 2.534 443 Y HA 0.532 5.081 4.550 -0.002 0.000 0.345 443 Y C 0.367 176.368 175.900 0.170 0.000 1.031 443 Y CA -0.743 57.482 58.100 0.209 0.000 1.022 443 Y CB 1.912 40.546 38.460 0.289 0.000 1.292 443 Y HN 0.769 nan 8.280 nan 0.000 0.459 444 D N 3.699 123.612 120.400 -0.812 0.000 2.733 444 D HA -0.200 4.439 4.640 -0.002 0.000 0.232 444 D C 1.100 177.282 176.300 -0.196 0.000 1.161 444 D CA 2.461 56.117 54.000 -0.573 0.000 0.653 444 D CB -1.159 39.267 40.800 -0.623 0.000 1.052 444 D HN 1.550 nan 8.370 nan 0.000 0.424 445 G N -1.097 107.633 108.800 -0.118 0.000 2.184 445 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.264 445 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.264 445 G C 0.292 175.158 174.900 -0.057 0.000 0.975 445 G CA 0.375 45.440 45.100 -0.058 0.000 0.642 445 G HN 0.586 nan 8.290 nan 0.000 0.536 446 N N -0.211 118.445 118.700 -0.074 0.000 2.472 446 N HA 0.660 5.399 4.740 -0.002 0.000 0.289 446 N C -0.138 175.192 175.510 -0.299 0.000 1.156 446 N CA -0.362 52.555 53.050 -0.222 0.000 0.940 446 N CB 1.366 39.643 38.487 -0.350 0.000 1.200 446 N HN 0.195 nan 8.380 nan 0.000 0.511 447 I N 2.155 122.492 120.570 -0.388 0.000 2.355 447 I HA 0.246 4.415 4.170 -0.002 0.000 0.288 447 I C -0.345 175.588 176.117 -0.307 0.000 0.999 447 I CA -0.421 60.747 61.300 -0.219 0.000 1.163 447 I CB 0.548 38.500 38.000 -0.080 0.000 1.316 447 I HN 0.464 nan 8.210 nan 0.000 0.454 448 Y N 3.676 124.080 120.300 0.173 0.000 2.756 448 Y HA 0.670 5.219 4.550 -0.002 0.000 0.131 448 Y C 1.178 177.181 175.900 0.171 0.000 0.878 448 Y CA -0.396 57.799 58.100 0.159 0.000 1.735 448 Y CB -0.417 38.146 38.460 0.171 0.000 1.144 448 Y HN 0.503 nan 8.280 nan 0.000 0.356 449 G N 0.988 110.051 108.800 0.438 0.000 3.383 449 G HA2 0.057 4.016 3.960 -0.002 0.000 0.685 449 G HA3 0.057 4.016 3.960 -0.002 0.000 0.685 449 G C -1.005 173.993 174.900 0.163 0.000 1.104 449 G CA -0.306 44.977 45.100 0.306 0.000 0.957 449 G HN 0.742 nan 8.290 nan 0.000 0.461 450 I N 0.580 121.240 120.570 0.149 0.000 2.769 450 I HA 0.850 5.019 4.170 -0.002 0.000 0.298 450 I C -2.352 173.760 176.117 -0.008 0.000 1.128 450 I CA -3.064 58.249 61.300 0.022 0.000 1.031 450 I CB 2.809 40.814 38.000 0.007 0.000 1.235 450 I HN 0.297 nan 8.210 nan 0.000 0.423 451 P HA 0.215 nan 4.420 nan 0.000 0.272 451 P C -2.161 175.102 177.300 -0.062 0.000 1.223 451 P CA -1.213 61.830 63.100 -0.095 0.000 0.784 451 P CB 0.074 31.694 31.700 -0.133 0.000 0.923 452 P HA -0.062 nan 4.420 nan 0.000 0.251 452 P C 0.838 178.083 177.300 -0.091 0.000 1.251 452 P CA 0.595 63.670 63.100 -0.041 0.000 0.763 452 P CB -0.364 31.323 31.700 -0.023 0.000 1.067 453 T N -1.245 113.203 114.554 -0.176 0.000 4.536 453 T HA 0.420 4.769 4.350 -0.002 0.000 0.337 453 T C 0.267 174.802 174.700 -0.275 0.000 1.148 453 T CA -0.159 61.695 62.100 -0.410 0.000 0.923 453 T CB -0.095 68.470 68.868 -0.504 0.000 1.977 453 T HN 0.083 nan 8.240 nan 0.000 0.477 454 F N -1.997 117.942 119.950 -0.018 0.000 2.719 454 F HA 0.889 5.416 4.527 -0.001 0.000 0.309 454 F C -0.224 175.565 175.800 -0.017 0.000 1.138 454 F CA -1.235 56.754 58.000 -0.019 0.000 0.943 454 F CB 1.113 40.103 39.000 -0.017 0.000 1.304 454 F HN 0.700 nan 8.300 nan 0.000 0.445 455 E N 0.684 121.050 120.200 0.278 0.000 3.353 455 E HA 0.630 4.979 4.350 -0.002 0.000 0.217 455 E C 1.013 177.677 176.600 0.107 0.000 1.242 455 E CA 0.963 57.464 56.400 0.167 0.000 1.162 455 E CB 0.625 30.370 29.700 0.075 0.000 2.813 455 E HN 1.186 nan 8.360 nan 0.000 0.550 456 G N -0.567 108.269 108.800 0.060 0.000 3.609 456 G HA2 -0.092 3.867 3.960 -0.002 0.000 0.219 456 G HA3 -0.092 3.867 3.960 -0.002 0.000 0.219 456 G C 0.934 175.847 174.900 0.021 0.000 0.951 456 G CA 0.271 45.389 45.100 0.029 0.000 0.867 456 G HN 0.237 nan 8.290 nan 0.000 0.478 457 V N 1.370 121.296 119.914 0.020 0.000 2.251 457 V HA 0.109 4.228 4.120 -0.002 0.000 0.237 457 V C 2.244 178.347 176.094 0.015 0.000 1.040 457 V CA 2.250 64.558 62.300 0.015 0.000 1.005 457 V CB -0.469 31.359 31.823 0.008 0.000 0.645 457 V HN 0.249 nan 8.190 nan 0.000 0.458 458 K N 0.130 120.522 120.400 -0.013 0.000 2.458 458 K HA 0.092 4.411 4.320 -0.002 0.000 0.194 458 K C 0.904 177.497 176.600 -0.012 0.000 1.024 458 K CA -0.069 56.190 56.287 -0.047 0.000 1.108 458 K CB 0.111 32.493 32.500 -0.196 0.000 0.846 458 K HN 0.279 nan 8.250 nan 0.000 0.518 459 E N 1.386 121.596 120.200 0.016 0.000 2.506 459 E HA -0.124 4.225 4.350 -0.002 0.000 0.210 459 E C 0.907 177.540 176.600 0.055 0.000 1.325 459 E CA 0.599 57.017 56.400 0.030 0.000 1.273 459 E CB 0.333 30.056 29.700 0.039 0.000 1.276 459 E HN 0.229 nan 8.360 nan 0.000 0.442 460 Q N -0.929 118.949 119.800 0.129 0.000 2.317 460 Q HA -0.010 4.329 4.340 -0.002 0.000 0.220 460 Q C 0.058 176.100 176.000 0.070 0.000 0.873 460 Q CA 0.359 56.221 55.803 0.099 0.000 0.936 460 Q CB 0.234 29.039 28.738 0.111 0.000 1.105 460 Q HN 0.169 nan 8.270 nan 0.000 0.520 461 Y N 0.471 120.670 120.300 -0.167 0.000 2.871 461 Y HA 0.104 4.653 4.550 -0.002 0.000 0.378 461 Y C 1.007 176.748 175.900 -0.264 0.000 1.069 461 Y CA -0.394 57.549 58.100 -0.262 0.000 1.662 461 Y CB -0.203 38.033 38.460 -0.373 0.000 1.561 461 Y HN 0.171 nan 8.280 nan 0.000 0.483 462 I N 0.904 121.420 120.570 -0.090 0.000 2.193 462 I HA -0.100 4.068 4.170 -0.002 0.000 0.240 462 I C -0.324 175.680 176.117 -0.189 0.000 1.084 462 I CA 0.622 61.851 61.300 -0.119 0.000 1.365 462 I CB -2.003 35.950 38.000 -0.077 0.000 1.064 462 I HN 0.117 nan 8.210 nan 0.000 0.410 463 P HA -0.081 nan 4.420 nan 0.000 0.221 463 P C 0.685 177.749 177.300 -0.394 0.000 1.145 463 P CA 1.151 64.106 63.100 -0.240 0.000 0.795 463 P CB 0.081 31.653 31.700 -0.214 0.000 0.775 464 I N 0.191 120.461 120.570 -0.499 0.000 2.532 464 I HA 0.123 4.292 4.170 -0.002 0.000 0.292 464 I C 0.512 176.360 176.117 -0.448 0.000 1.014 464 I CA -1.190 59.677 61.300 -0.722 0.000 1.340 464 I CB 0.252 37.840 38.000 -0.686 0.000 1.422 464 I HN -0.120 nan 8.210 nan 0.000 0.528 465 L N 3.578 124.570 121.223 -0.385 0.000 5.860 465 L HA -0.278 4.061 4.340 -0.002 0.000 0.263 465 L C 0.001 176.438 176.870 -0.721 0.000 1.188 465 L CA 0.270 54.774 54.840 -0.560 0.000 1.395 465 L CB -1.187 40.509 42.059 -0.605 0.000 2.166 465 L HN 0.947 nan 8.230 nan 0.000 0.889 466 K N -0.675 118.887 120.400 -1.397 0.000 7.415 466 K HA -0.175 4.144 4.320 -0.002 0.000 0.652 466 K C 0.097 176.564 176.600 -0.221 0.000 2.588 466 K CA 1.254 57.160 56.287 -0.635 0.000 1.948 466 K CB -0.016 32.287 32.500 -0.329 0.000 2.086 466 K HN 0.777 nan 8.250 nan 0.000 0.274 467 K N 2.035 122.445 120.400 0.016 0.000 2.706 467 K HA 0.376 4.695 4.320 -0.002 0.000 0.290 467 K C 1.161 177.770 176.600 0.014 0.000 1.063 467 K CA 0.261 56.587 56.287 0.065 0.000 0.967 467 K CB -0.190 32.379 32.500 0.115 0.000 1.157 467 K HN 0.903 nan 8.250 nan 0.000 0.476 468 A N 0.482 123.321 122.820 0.031 0.000 5.226 468 A HA -0.288 4.031 4.320 -0.002 0.000 0.286 468 A C 0.413 178.001 177.584 0.007 0.000 2.103 468 A CA 1.582 53.629 52.037 0.016 0.000 0.716 468 A CB -1.265 17.738 19.000 0.005 0.000 1.182 468 A HN 0.651 nan 8.150 nan 0.000 0.350 469 K N 1.654 122.049 120.400 -0.009 0.000 3.045 469 K HA 0.441 4.760 4.320 -0.002 0.000 0.214 469 K C -0.858 175.719 176.600 -0.037 0.000 1.213 469 K CA 0.374 56.653 56.287 -0.014 0.000 1.111 469 K CB -0.258 32.235 32.500 -0.012 0.000 1.454 469 K HN 0.530 nan 8.250 nan 0.000 0.498 470 E N 1.618 121.787 120.200 -0.051 0.000 2.432 470 E HA 0.086 4.435 4.350 -0.002 0.000 0.272 470 E C -1.103 175.435 176.600 -0.104 0.000 0.937 470 E CA -0.497 55.843 56.400 -0.101 0.000 0.812 470 E CB 1.592 31.208 29.700 -0.141 0.000 1.377 470 E HN 0.338 nan 8.360 nan 0.000 0.399 471 E N 1.130 121.282 120.200 -0.080 0.000 2.556 471 E HA 0.137 4.486 4.350 -0.002 0.000 0.273 471 E C 0.485 177.082 176.600 -0.005 0.000 1.123 471 E CA 1.274 57.673 56.400 -0.002 0.000 1.033 471 E CB 0.269 30.014 29.700 0.076 0.000 1.025 471 E HN 0.732 nan 8.360 nan 0.000 0.465 472 G N -0.849 108.063 108.800 0.187 0.000 2.906 472 G HA2 -0.048 3.910 3.960 -0.002 0.000 0.686 472 G HA3 -0.048 3.910 3.960 -0.002 0.000 0.686 472 G C -1.121 173.921 174.900 0.237 0.000 1.170 472 G CA -0.479 44.781 45.100 0.266 0.000 0.775 472 G HN 0.487 nan 8.290 nan 0.000 0.630 473 V N 2.058 122.129 119.914 0.262 0.000 2.472 473 V HA 0.844 4.963 4.120 -0.002 0.000 0.290 473 V C 0.860 177.110 176.094 0.260 0.000 1.037 473 V CA 0.456 62.885 62.300 0.215 0.000 0.908 473 V CB 1.614 33.510 31.823 0.122 0.000 0.985 473 V HN 1.736 nan 8.190 nan 0.000 0.454 474 S N 3.138 118.949 115.700 0.184 0.000 2.646 474 S HA 0.424 4.893 4.470 -0.002 0.000 0.276 474 S C 1.052 175.574 174.600 -0.130 0.000 1.222 474 S CA 0.125 58.292 58.200 -0.056 0.000 1.014 474 S CB 1.590 64.669 63.200 -0.202 0.000 0.991 474 S HN 1.074 nan 8.310 nan 0.000 0.533 475 T N -0.151 114.289 114.554 -0.189 0.000 3.040 475 T HA 0.297 4.646 4.350 -0.002 0.000 0.250 475 T C 0.324 174.949 174.700 -0.124 0.000 1.058 475 T CA -0.005 62.014 62.100 -0.135 0.000 0.988 475 T CB -0.918 67.899 68.868 -0.084 0.000 0.993 475 T HN 0.860 nan 8.240 nan 0.000 0.519 476 N N 1.063 119.668 118.700 -0.158 0.000 2.725 476 N HA -0.116 4.623 4.740 -0.002 0.000 0.251 476 N C -1.260 174.222 175.510 -0.047 0.000 1.031 476 N CA 0.219 53.211 53.050 -0.097 0.000 0.720 476 N CB -1.102 37.360 38.487 -0.042 0.000 0.930 476 N HN 0.598 nan 8.380 nan 0.000 0.543 477 I N 0.826 121.359 120.570 -0.062 0.000 2.534 477 I HA 0.288 4.457 4.170 -0.002 0.000 0.286 477 I C 0.136 176.255 176.117 0.002 0.000 1.094 477 I CA -0.655 60.651 61.300 0.010 0.000 1.055 477 I CB 1.614 39.639 38.000 0.041 0.000 1.225 477 I HN 0.029 nan 8.210 nan 0.000 0.435 478 R N 4.383 124.894 120.500 0.020 0.000 2.553 478 R HA 0.451 4.790 4.340 -0.002 0.000 0.263 478 R C 0.542 176.931 176.300 0.149 0.000 1.066 478 R CA -0.593 55.510 56.100 0.005 0.000 1.135 478 R CB 1.110 31.389 30.300 -0.035 0.000 1.148 478 R HN 0.530 nan 8.270 nan 0.000 0.558 479 Y N 1.052 121.344 120.300 -0.012 0.000 2.036 479 Y HA -0.327 4.222 4.550 -0.002 0.000 0.273 479 Y C 2.535 178.424 175.900 -0.017 0.000 1.135 479 Y CA 1.377 59.474 58.100 -0.005 0.000 1.106 479 Y CB -0.368 38.090 38.460 -0.004 0.000 0.976 479 Y HN 0.544 nan 8.280 nan 0.000 0.483 480 I N -0.840 119.819 120.570 0.147 0.000 2.182 480 I HA -0.386 3.782 4.170 -0.002 0.000 0.248 480 I C 1.555 177.637 176.117 -0.058 0.000 1.073 480 I CA 1.801 63.111 61.300 0.016 0.000 1.335 480 I CB -0.804 37.177 38.000 -0.032 0.000 1.031 480 I HN 0.194 nan 8.210 nan 0.000 0.420 481 D N 2.019 122.397 120.400 -0.036 0.000 2.182 481 D HA -0.169 4.470 4.640 -0.002 0.000 0.193 481 D C 2.350 178.671 176.300 0.036 0.000 0.999 481 D CA 2.195 56.143 54.000 -0.087 0.000 0.850 481 D CB -0.998 39.873 40.800 0.118 0.000 0.994 481 D HN 0.513 nan 8.370 nan 0.000 0.450 482 G N 0.722 109.651 108.800 0.215 0.000 2.469 482 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.219 482 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.219 482 G C 1.863 176.840 174.900 0.129 0.000 1.150 482 G CA 0.972 46.219 45.100 0.245 0.000 0.763 482 G HN 0.293 nan 8.290 nan 0.000 0.561 483 I N 0.708 121.303 120.570 0.041 0.000 2.091 483 I HA -0.201 3.968 4.170 -0.002 0.000 0.239 483 I C 2.646 178.745 176.117 -0.031 0.000 1.061 483 I CA 0.895 62.191 61.300 -0.006 0.000 1.317 483 I CB -0.338 37.652 38.000 -0.016 0.000 1.031 483 I HN 0.074 nan 8.210 nan 0.000 0.401 484 I N 0.151 120.659 120.570 -0.103 0.000 2.179 484 I HA -0.287 3.882 4.170 -0.002 0.000 0.242 484 I C 2.671 178.729 176.117 -0.097 0.000 1.088 484 I CA 1.890 63.094 61.300 -0.159 0.000 1.357 484 I CB -1.433 36.384 38.000 -0.304 0.000 1.051 484 I HN 0.200 nan 8.210 nan 0.000 0.409 485 Y N 1.272 121.571 120.300 -0.001 0.000 2.193 485 Y HA -0.255 4.294 4.550 -0.002 0.000 0.285 485 Y C 2.668 178.584 175.900 0.026 0.000 1.166 485 Y CA 1.569 59.690 58.100 0.034 0.000 1.181 485 Y CB -0.795 37.703 38.460 0.063 0.000 0.976 485 Y HN 0.193 nan 8.280 nan 0.000 0.520 486 K N -0.032 120.454 120.400 0.143 0.000 2.026 486 K HA -0.205 4.113 4.320 -0.002 0.000 0.208 486 K C 2.058 178.646 176.600 -0.020 0.000 1.048 486 K CA 1.351 57.665 56.287 0.046 0.000 0.929 486 K CB -0.477 32.028 32.500 0.007 0.000 0.713 486 K HN 0.221 nan 8.250 nan 0.000 0.439 487 L N 1.117 122.317 121.223 -0.038 0.000 1.948 487 L HA -0.175 4.164 4.340 -0.002 0.000 0.212 487 L C 2.099 178.927 176.870 -0.071 0.000 1.074 487 L CA 1.637 56.414 54.840 -0.106 0.000 0.753 487 L CB -0.874 41.143 42.059 -0.069 0.000 0.888 487 L HN 0.024 nan 8.230 nan 0.000 0.432 488 V N 0.684 120.644 119.914 0.077 0.000 2.370 488 V HA -0.394 3.725 4.120 -0.002 0.000 0.252 488 V C 2.847 179.050 176.094 0.182 0.000 1.068 488 V CA 1.884 64.326 62.300 0.236 0.000 1.061 488 V CB -1.793 30.241 31.823 0.352 0.000 0.656 488 V HN 0.697 nan 8.190 nan 0.000 0.455 489 A N -0.288 122.602 122.820 0.117 0.000 1.873 489 A HA -0.284 4.035 4.320 -0.002 0.000 0.218 489 A C 2.312 179.884 177.584 -0.020 0.000 1.193 489 A CA 2.271 54.346 52.037 0.064 0.000 0.629 489 A CB -0.516 18.516 19.000 0.054 0.000 0.826 489 A HN 0.553 nan 8.150 nan 0.000 0.447 490 K N -0.535 119.800 120.400 -0.108 0.000 2.020 490 K HA -0.155 4.164 4.320 -0.002 0.000 0.212 490 K C 1.904 178.468 176.600 -0.060 0.000 1.050 490 K CA 1.717 57.896 56.287 -0.180 0.000 0.929 490 K CB -0.575 31.616 32.500 -0.515 0.000 0.714 490 K HN 0.558 nan 8.250 nan 0.000 0.443 491 I N 1.208 121.682 120.570 -0.160 0.000 2.143 491 I HA -0.386 3.783 4.170 -0.002 0.000 0.245 491 I C 2.703 178.887 176.117 0.112 0.000 1.068 491 I CA 1.646 63.013 61.300 0.111 0.000 1.326 491 I CB -0.415 37.699 38.000 0.191 0.000 1.028 491 I HN 0.368 nan 8.210 nan 0.000 0.412 492 E N 1.044 121.227 120.200 -0.028 0.000 2.017 492 E HA -0.276 4.073 4.350 -0.002 0.000 0.193 492 E C 1.956 178.469 176.600 -0.146 0.000 0.997 492 E CA 1.578 57.784 56.400 -0.324 0.000 0.804 492 E CB 0.023 29.462 29.700 -0.435 0.000 0.757 492 E HN 0.331 nan 8.360 nan 0.000 0.448 493 E N -0.066 120.103 120.200 -0.052 0.000 2.333 493 E HA -0.172 4.177 4.350 -0.002 0.000 0.200 493 E C 1.339 177.947 176.600 0.014 0.000 1.010 493 E CA 1.038 57.432 56.400 -0.010 0.000 0.841 493 E CB -0.145 29.552 29.700 -0.004 0.000 0.757 493 E HN 0.403 nan 8.360 nan 0.000 0.508 494 A N -0.174 122.681 122.820 0.057 0.000 1.924 494 A HA 0.054 4.373 4.320 -0.002 0.000 0.211 494 A C 1.942 179.455 177.584 -0.117 0.000 1.198 494 A CA 0.227 52.281 52.037 0.027 0.000 0.657 494 A CB -0.300 18.808 19.000 0.181 0.000 0.852 494 A HN 0.207 nan 8.150 nan 0.000 0.454 495 L N -0.235 120.831 121.223 -0.262 0.000 2.447 495 L HA -0.122 4.217 4.340 -0.002 0.000 0.225 495 L C 2.083 178.692 176.870 -0.436 0.000 1.148 495 L CA 0.910 55.387 54.840 -0.604 0.000 0.808 495 L CB -0.209 41.009 42.059 -1.402 0.000 0.928 495 L HN 0.365 nan 8.230 nan 0.000 0.448 496 V N -2.714 117.122 119.914 -0.130 0.000 3.635 496 V HA 0.053 4.172 4.120 -0.002 0.000 0.266 496 V C 1.820 177.928 176.094 0.022 0.000 1.316 496 V CA 0.856 63.200 62.300 0.072 0.000 1.060 496 V CB 0.965 32.879 31.823 0.151 0.000 0.820 496 V HN 0.294 nan 8.190 nan 0.000 0.447 497 S N 1.135 116.822 115.700 -0.021 0.000 2.535 497 S HA 0.203 4.672 4.470 -0.002 0.000 0.214 497 S C 0.423 174.999 174.600 -0.039 0.000 0.980 497 S CA 0.064 58.251 58.200 -0.021 0.000 0.907 497 S CB -0.129 63.058 63.200 -0.022 0.000 0.790 497 S HN 0.728 nan 8.310 nan 0.000 0.510 498 N N 1.305 119.969 118.700 -0.059 0.000 2.725 498 N HA -0.113 4.626 4.740 -0.002 0.000 0.256 498 N C -1.054 174.403 175.510 -0.088 0.000 1.087 498 N CA 0.287 53.297 53.050 -0.067 0.000 0.690 498 N CB -1.405 37.059 38.487 -0.038 0.000 0.891 498 N HN 0.192 nan 8.380 nan 0.000 0.553 499 V N 0.201 120.035 119.914 -0.132 0.000 2.769 499 V HA 0.386 4.505 4.120 -0.002 0.000 0.312 499 V C 1.034 177.007 176.094 -0.201 0.000 1.058 499 V CA -0.602 61.583 62.300 -0.191 0.000 0.952 499 V CB 2.316 33.949 31.823 -0.316 0.000 1.019 499 V HN 0.164 nan 8.190 nan 0.000 0.445 500 D N 0.731 121.018 120.400 -0.188 0.000 2.463 500 D HA 0.182 4.821 4.640 -0.002 0.000 0.237 500 D C 0.391 176.609 176.300 -0.135 0.000 1.013 500 D CA 0.440 54.360 54.000 -0.133 0.000 0.910 500 D CB 1.273 42.023 40.800 -0.083 0.000 1.080 500 D HN 0.658 nan 8.370 nan 0.000 0.498 501 E N -0.820 119.267 120.200 -0.188 0.000 2.355 501 E HA 0.517 4.866 4.350 -0.002 0.000 0.261 501 E C -0.779 175.684 176.600 -0.228 0.000 0.943 501 E CA -0.697 55.638 56.400 -0.108 0.000 0.806 501 E CB 2.221 31.898 29.700 -0.038 0.000 1.286 501 E HN -0.162 nan 8.360 nan 0.000 0.424 502 F N 0.182 120.219 119.950 0.144 0.000 3.345 502 F HA 0.418 4.944 4.527 -0.002 0.000 0.253 502 F C -0.686 175.193 175.800 0.132 0.000 1.576 502 F CA -0.403 57.772 58.000 0.291 0.000 0.970 502 F CB 0.594 39.764 39.000 0.282 0.000 1.808 502 F HN 0.242 nan 8.300 nan 0.000 0.354 503 K N 1.058 121.785 120.400 0.545 0.000 6.004 503 K HA -0.117 4.201 4.320 -0.002 0.000 0.832 503 K C -1.858 174.774 176.600 0.053 0.000 1.898 503 K CA 0.145 56.571 56.287 0.231 0.000 1.619 503 K CB -1.581 30.966 32.500 0.078 0.000 2.304 503 K HN 0.280 nan 8.250 nan 0.000 0.279 504 F N 1.387 121.372 119.950 0.058 0.000 2.691 504 F HA 0.664 5.190 4.527 -0.002 0.000 0.334 504 F C 0.284 176.036 175.800 -0.081 0.000 1.107 504 F CA -0.722 57.286 58.000 0.012 0.000 0.991 504 F CB 1.667 40.691 39.000 0.040 0.000 1.400 504 F HN 0.472 nan 8.300 nan 0.000 0.503 505 R N -0.941 119.612 120.500 0.087 0.000 2.634 505 R HA 0.735 5.074 4.340 -0.002 0.000 0.263 505 R C -1.760 174.491 176.300 -0.083 0.000 1.060 505 R CA -0.779 55.239 56.100 -0.137 0.000 0.898 505 R CB 1.778 31.905 30.300 -0.287 0.000 1.253 505 R HN 0.548 nan 8.270 nan 0.000 0.461 506 V N -3.800 116.028 119.914 -0.144 0.000 3.062 506 V HA 0.229 4.348 4.120 -0.002 0.000 0.230 506 V C -2.048 173.989 176.094 -0.095 0.000 1.664 506 V CA -0.443 61.808 62.300 -0.082 0.000 1.076 506 V CB -1.391 30.413 31.823 -0.032 0.000 1.030 506 V HN 0.578 nan 8.190 nan 0.000 0.437 507 P HA 0.748 nan 4.420 nan 0.000 0.274 507 P C -0.953 176.301 177.300 -0.076 0.000 1.231 507 P CA 0.101 63.147 63.100 -0.091 0.000 0.790 507 P CB 0.930 32.575 31.700 -0.093 0.000 0.951 508 I N -3.163 117.388 120.570 -0.031 0.000 2.918 508 I HA 0.300 4.468 4.170 -0.002 0.000 0.301 508 I C -0.748 175.375 176.117 0.011 0.000 1.312 508 I CA -1.393 59.908 61.300 0.003 0.000 1.007 508 I CB 1.143 39.147 38.000 0.006 0.000 1.281 508 I HN -0.014 nan 8.210 nan 0.000 0.440 509 V N 4.448 124.378 119.914 0.027 0.000 3.036 509 V HA -0.123 3.996 4.120 -0.002 0.000 0.283 509 V C 1.031 177.133 176.094 0.014 0.000 1.064 509 V CA 1.344 63.659 62.300 0.024 0.000 1.222 509 V CB -1.897 29.944 31.823 0.029 0.000 0.785 509 V HN 0.942 nan 8.190 nan 0.000 0.433 510 R N 2.180 122.685 120.500 0.009 0.000 5.460 510 R HA 0.269 4.607 4.340 -0.002 0.000 0.090 510 R C 0.658 176.960 176.300 0.004 0.000 0.840 510 R CA 0.582 56.684 56.100 0.004 0.000 0.937 510 R CB 0.481 30.779 30.300 -0.003 0.000 1.335 510 R HN 0.710 nan 8.270 nan 0.000 0.387 511 S N 0.131 115.829 115.700 -0.004 0.000 3.813 511 S HA 0.153 4.622 4.470 -0.002 0.000 0.309 511 S C -0.086 174.504 174.600 -0.016 0.000 1.136 511 S CA -0.516 57.682 58.200 -0.004 0.000 1.190 511 S CB 0.037 63.234 63.200 -0.005 0.000 1.582 511 S HN 0.160 nan 8.310 nan 0.000 0.647 512 L N 0.547 121.761 121.223 -0.016 0.000 2.627 512 L HA 0.537 4.876 4.340 -0.002 0.000 0.232 512 L C 0.782 177.623 176.870 -0.048 0.000 1.150 512 L CA -0.185 54.637 54.840 -0.031 0.000 0.917 512 L CB -1.162 40.899 42.059 0.002 0.000 1.104 512 L HN 0.531 nan 8.230 nan 0.000 0.445 513 S N 0.612 116.287 115.700 -0.041 0.000 2.580 513 S HA 0.251 4.720 4.470 -0.002 0.000 0.261 513 S C 0.244 174.805 174.600 -0.066 0.000 1.366 513 S CA 0.231 58.405 58.200 -0.043 0.000 0.996 513 S CB -0.053 63.125 63.200 -0.036 0.000 0.902 513 S HN 0.756 nan 8.310 nan 0.000 0.566 514 D N -0.157 120.206 120.400 -0.061 0.000 10.890 514 D HA -0.226 4.413 4.640 -0.002 0.000 0.359 514 D C 0.516 176.762 176.300 -0.090 0.000 3.118 514 D CA 1.189 55.143 54.000 -0.077 0.000 2.613 514 D CB -1.007 39.735 40.800 -0.096 0.000 1.178 514 D HN 0.901 nan 8.370 nan 0.000 0.941 515 I N -0.759 119.760 120.570 -0.084 0.000 5.699 515 I HA -0.465 3.704 4.170 -0.002 0.000 0.195 515 I C 1.204 177.318 176.117 -0.005 0.000 1.815 515 I CA 1.093 62.349 61.300 -0.074 0.000 2.028 515 I CB -1.583 36.293 38.000 -0.207 0.000 3.376 515 I HN 0.714 nan 8.210 nan 0.000 0.177 516 N N 0.053 118.750 118.700 -0.005 0.000 1.673 516 N HA -0.211 4.528 4.740 -0.002 0.000 0.120 516 N C 0.078 175.594 175.510 0.011 0.000 0.843 516 N CA 1.542 54.602 53.050 0.015 0.000 0.859 516 N CB -0.425 38.099 38.487 0.060 0.000 0.883 516 N HN 0.423 nan 8.380 nan 0.000 0.676 517 L N -1.430 119.805 121.223 0.020 0.000 2.626 517 L HA -0.227 4.112 4.340 -0.002 0.000 0.619 517 L C 0.664 177.533 176.870 -0.001 0.000 1.001 517 L CA 0.582 55.430 54.840 0.013 0.000 1.326 517 L CB -1.060 41.015 42.059 0.026 0.000 1.890 517 L HN 0.773 nan 8.230 nan 0.000 0.909 518 K N 3.397 123.792 120.400 -0.008 0.000 2.502 518 K HA 0.963 5.282 4.320 -0.002 0.000 0.256 518 K C -0.326 176.266 176.600 -0.013 0.000 1.053 518 K CA -0.991 55.288 56.287 -0.013 0.000 1.002 518 K CB 2.212 34.702 32.500 -0.018 0.000 1.384 518 K HN 0.384 nan 8.250 nan 0.000 0.537 519 I N 0.656 121.216 120.570 -0.016 0.000 2.752 519 I HA 0.152 4.321 4.170 -0.002 0.000 0.295 519 I C -1.077 175.028 176.117 -0.019 0.000 1.219 519 I CA -1.122 60.169 61.300 -0.015 0.000 1.030 519 I CB 2.395 40.388 38.000 -0.011 0.000 1.259 519 I HN 0.631 nan 8.210 nan 0.000 0.423 520 D N 4.627 125.015 120.400 -0.020 0.000 2.368 520 D HA 0.038 4.677 4.640 -0.002 0.000 0.240 520 D C 0.880 177.166 176.300 -0.024 0.000 1.169 520 D CA 0.033 54.018 54.000 -0.025 0.000 0.906 520 D CB 1.262 42.047 40.800 -0.026 0.000 1.187 520 D HN 0.569 nan 8.370 nan 0.000 0.435 521 E N 0.037 120.218 120.200 -0.030 0.000 2.035 521 E HA -0.186 4.163 4.350 -0.002 0.000 0.204 521 E C 0.551 177.133 176.600 -0.029 0.000 1.025 521 E CA 0.827 57.209 56.400 -0.031 0.000 0.835 521 E CB -0.117 29.558 29.700 -0.041 0.000 0.764 521 E HN 0.260 nan 8.360 nan 0.000 0.457 522 L N -0.735 120.463 121.223 -0.043 0.000 2.472 522 L HA -0.113 4.226 4.340 -0.002 0.000 0.273 522 L C 1.382 178.250 176.870 -0.003 0.000 1.254 522 L CA 1.300 56.118 54.840 -0.038 0.000 0.823 522 L CB -0.005 42.013 42.059 -0.068 0.000 1.096 522 L HN 0.406 nan 8.230 nan 0.000 0.521 523 A N 0.119 122.956 122.820 0.029 0.000 1.467 523 A HA -0.331 3.988 4.320 -0.002 0.000 0.224 523 A C 1.409 179.006 177.584 0.023 0.000 0.419 523 A CA 1.653 53.710 52.037 0.033 0.000 1.100 523 A CB -1.978 17.032 19.000 0.017 0.000 1.463 523 A HN 0.761 nan 8.150 nan 0.000 0.719 524 L N 0.631 121.860 121.223 0.009 0.000 2.275 524 L HA 0.057 4.396 4.340 -0.002 0.000 0.215 524 L C 2.042 178.919 176.870 0.011 0.000 1.119 524 L CA 3.061 57.904 54.840 0.004 0.000 0.790 524 L CB -0.480 41.576 42.059 -0.004 0.000 0.919 524 L HN 0.665 nan 8.230 nan 0.000 0.443 525 K N -1.313 119.098 120.400 0.018 0.000 2.305 525 K HA -0.144 4.174 4.320 -0.002 0.000 0.199 525 K C 2.006 178.639 176.600 0.054 0.000 1.047 525 K CA 0.957 57.262 56.287 0.029 0.000 0.976 525 K CB 0.125 32.638 32.500 0.023 0.000 0.765 525 K HN 0.564 nan 8.250 nan 0.000 0.474 526 Q N 0.333 120.171 119.800 0.063 0.000 2.200 526 Q HA -0.034 4.305 4.340 -0.002 0.000 0.197 526 Q C 1.934 177.954 176.000 0.033 0.000 0.953 526 Q CA 0.335 56.179 55.803 0.067 0.000 0.851 526 Q CB 0.187 28.977 28.738 0.086 0.000 0.938 526 Q HN 0.171 nan 8.270 nan 0.000 0.488 527 I N 2.099 122.681 120.570 0.021 0.000 2.113 527 I HA -0.367 3.802 4.170 -0.002 0.000 0.242 527 I C 2.588 178.709 176.117 0.006 0.000 1.057 527 I CA 2.098 63.400 61.300 0.004 0.000 1.314 527 I CB -1.324 36.673 38.000 -0.005 0.000 1.022 527 I HN 0.545 nan 8.210 nan 0.000 0.408 528 M N -0.793 118.814 119.600 0.011 0.000 2.394 528 M HA 0.206 4.685 4.480 -0.002 0.000 0.266 528 M C 2.094 178.405 176.300 0.018 0.000 1.098 528 M CA 1.589 56.897 55.300 0.013 0.000 1.149 528 M CB -1.115 31.491 32.600 0.011 0.000 1.369 528 M HN 0.051 nan 8.290 nan 0.000 0.450 529 G N 1.237 110.052 108.800 0.025 0.000 2.559 529 G HA2 -0.087 3.871 3.960 -0.002 0.000 0.216 529 G HA3 -0.087 3.871 3.960 -0.002 0.000 0.216 529 G C 0.858 175.773 174.900 0.024 0.000 1.126 529 G CA 0.478 45.596 45.100 0.029 0.000 0.778 529 G HN 0.697 nan 8.290 nan 0.000 0.543 530 E N -0.090 120.121 120.200 0.019 0.000 2.995 530 E HA 0.130 4.479 4.350 -0.002 0.000 0.203 530 E C -0.259 176.349 176.600 0.013 0.000 0.980 530 E CA -0.576 55.832 56.400 0.013 0.000 1.172 530 E CB 0.237 29.941 29.700 0.006 0.000 1.088 530 E HN 0.211 nan 8.360 nan 0.000 0.463 531 N N 1.848 120.557 118.700 0.016 0.000 2.705 531 N HA -0.181 4.558 4.740 -0.002 0.000 0.255 531 N C -1.022 174.500 175.510 0.020 0.000 1.008 531 N CA 0.841 53.903 53.050 0.020 0.000 0.742 531 N CB -0.729 37.772 38.487 0.024 0.000 0.906 531 N HN 0.062 nan 8.380 nan 0.000 0.541 532 K N -0.126 120.280 120.400 0.009 0.000 2.110 532 K HA 0.583 4.902 4.320 -0.002 0.000 0.263 532 K C 0.095 176.689 176.600 -0.009 0.000 0.975 532 K CA -0.838 55.448 56.287 -0.002 0.000 0.895 532 K CB 1.249 33.737 32.500 -0.020 0.000 1.060 532 K HN 0.146 nan 8.250 nan 0.000 0.448 533 V N 0.186 120.089 119.914 -0.019 0.000 2.617 533 V HA 0.582 4.701 4.120 -0.002 0.000 0.298 533 V C -0.090 175.940 176.094 -0.107 0.000 1.048 533 V CA -0.613 61.673 62.300 -0.023 0.000 0.964 533 V CB 1.086 32.937 31.823 0.048 0.000 1.004 533 V HN 0.626 nan 8.190 nan 0.000 0.466 534 I N 2.755 123.288 120.570 -0.061 0.000 2.621 534 I HA 0.332 4.501 4.170 -0.002 0.000 0.276 534 I C -0.705 175.405 176.117 -0.013 0.000 1.118 534 I CA -0.079 61.179 61.300 -0.070 0.000 1.159 534 I CB 0.895 38.874 38.000 -0.035 0.000 1.357 534 I HN 0.755 nan 8.210 nan 0.000 0.513 535 D N 4.295 124.699 120.400 0.006 0.000 2.380 535 D HA 0.316 4.955 4.640 -0.002 0.000 0.230 535 D C 0.702 177.086 176.300 0.140 0.000 1.154 535 D CA -0.264 53.795 54.000 0.099 0.000 0.859 535 D CB 1.203 42.111 40.800 0.179 0.000 1.045 535 D HN 0.314 nan 8.370 nan 0.000 0.495 536 V N 1.092 121.078 119.914 0.121 0.000 3.161 536 V HA 0.437 4.556 4.120 -0.002 0.000 0.221 536 V C -0.054 176.140 176.094 0.167 0.000 1.296 536 V CA -0.436 61.973 62.300 0.181 0.000 1.306 536 V CB -0.325 31.579 31.823 0.134 0.000 1.171 536 V HN 0.474 nan 8.190 nan 0.000 0.513 537 R N 1.305 121.854 120.500 0.081 0.000 1.558 537 R HA -0.012 4.327 4.340 -0.002 0.000 0.397 537 R C -0.074 176.257 176.300 0.053 0.000 1.289 537 R CA 1.052 57.189 56.100 0.062 0.000 1.129 537 R CB -2.137 28.209 30.300 0.075 0.000 3.317 537 R HN 1.457 nan 8.270 nan 0.000 0.487 538 G N 3.652 112.450 108.800 -0.004 0.000 2.354 538 G HA2 0.522 4.481 3.960 -0.002 0.000 0.285 538 G HA3 0.522 4.481 3.960 -0.002 0.000 0.285 538 G C -2.353 172.568 174.900 0.034 0.000 1.390 538 G CA -0.879 44.201 45.100 -0.034 0.000 1.231 538 G HN 0.203 nan 8.290 nan 0.000 0.603 539 P HA 0.191 nan 4.420 nan 0.000 0.243 539 P C 1.733 179.212 177.300 0.298 0.000 1.668 539 P CA -0.410 62.809 63.100 0.199 0.000 0.898 539 P CB 0.730 32.447 31.700 0.028 0.000 1.637 540 V N -0.686 119.357 119.914 0.214 0.000 2.250 540 V HA -0.395 3.724 4.120 -0.002 0.000 0.250 540 V C 1.616 177.918 176.094 0.348 0.000 1.039 540 V CA 2.591 64.995 62.300 0.173 0.000 1.042 540 V CB -1.049 30.801 31.823 0.045 0.000 0.673 540 V HN 0.233 nan 8.190 nan 0.000 0.477 541 F N -2.988 116.933 119.950 -0.048 0.000 2.547 541 F HA -0.318 4.208 4.527 -0.002 0.000 0.714 541 F C 1.027 176.790 175.800 -0.061 0.000 0.486 541 F CA 1.070 59.044 58.000 -0.044 0.000 0.738 541 F CB -1.548 37.422 39.000 -0.050 0.000 1.612 541 F HN 0.112 nan 8.300 nan 0.000 0.270 542 L N 1.562 122.860 121.223 0.124 0.000 4.413 542 L HA -0.372 3.967 4.340 -0.002 0.000 0.499 542 L C 1.030 177.872 176.870 -0.047 0.000 1.023 542 L CA 0.666 55.487 54.840 -0.032 0.000 0.676 542 L CB -1.200 40.839 42.059 -0.033 0.000 1.640 542 L HN 0.473 nan 8.230 nan 0.000 0.760 543 N N 1.270 119.955 118.700 -0.025 0.000 2.060 543 N HA -0.117 4.621 4.740 -0.002 0.000 0.195 543 N C 1.087 176.594 175.510 -0.004 0.000 1.028 543 N CA 1.143 54.202 53.050 0.015 0.000 0.861 543 N CB -0.196 38.304 38.487 0.022 0.000 1.029 543 N HN 0.725 nan 8.380 nan 0.000 0.428 544 A N 0.480 123.202 122.820 -0.163 0.000 1.411 544 A HA -0.283 4.036 4.320 -0.002 0.000 0.183 544 A C 0.271 177.946 177.584 0.151 0.000 1.192 544 A CA 0.505 52.487 52.037 -0.092 0.000 0.677 544 A CB -1.114 17.858 19.000 -0.046 0.000 1.075 544 A HN 0.453 nan 8.150 nan 0.000 0.161 545 K N 1.250 121.828 120.400 0.296 0.000 2.451 545 K HA 0.363 4.682 4.320 -0.002 0.000 0.280 545 K C -0.248 176.505 176.600 0.256 0.000 1.020 545 K CA 0.655 57.109 56.287 0.278 0.000 1.008 545 K CB 0.568 33.233 32.500 0.275 0.000 0.917 545 K HN 1.482 nan 8.250 nan 0.000 0.478 546 V N 5.876 125.955 119.914 0.276 0.000 2.559 546 V HA 0.213 4.331 4.120 -0.002 0.000 0.289 546 V C -1.055 175.203 176.094 0.273 0.000 1.036 546 V CA -0.465 61.997 62.300 0.269 0.000 0.887 546 V CB 1.386 33.376 31.823 0.278 0.000 1.022 546 V HN 0.978 nan 8.190 nan 0.000 0.442 547 E N 6.426 126.721 120.200 0.159 0.000 2.239 547 E HA 0.597 4.946 4.350 -0.002 0.000 0.261 547 E C -0.404 176.233 176.600 0.061 0.000 1.016 547 E CA -0.981 55.474 56.400 0.091 0.000 0.882 547 E CB 2.473 32.204 29.700 0.052 0.000 1.190 547 E HN 0.611 nan 8.360 nan 0.000 0.415 548 I N 0.654 121.231 120.570 0.011 0.000 3.424 548 I HA 0.197 4.365 4.170 -0.002 0.000 0.339 548 I C -0.242 175.850 176.117 -0.043 0.000 1.549 548 I CA -0.375 60.908 61.300 -0.029 0.000 1.049 548 I CB -0.234 37.731 38.000 -0.057 0.000 1.439 548 I HN 0.524 nan 8.210 nan 0.000 0.500 549 K N 0.000 120.386 120.400 -0.024 0.000 2.780 549 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 549 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 549 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 549 K HN 0.000 nan 8.250 nan 0.000 0.543