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 2yu2_1_A DATA FIRST_RESID 34 DATA SEQUENCE GKRTFDLEEK LHTNKYNANF VTFMEGKDFN VEYIQRGGLR DPLIFKNSDG DATA SEQUENCE LGIKMPDPDF TVNDVKMCVG SRRMVDVMDV NTQKGIEMTM AQWTRYYETP DATA SEQUENCE EEEREKLYNV ISLEFSHTRL ENMVQRPSTV DFIDWVDNMW PRHLKXXXXX DATA SEQUENCE XXXXXXXMQY PKVQKYCLMS VRGCYTDFHV DFGGTSVWYH IHQGGKVFWL DATA SEQUENCE IPPTAHNLEL YENWLLSGSQ GDIFLGDRVS DCQRIELKQG YTFVIPSGWI DATA SEQUENCE HAVYTPTDTL VFGGNFLHSF NIPMQLKIYN IEDRTRVPNK FRYPFYYEMC DATA SEQUENCE WYVLERYVYC ITNRSHLTKE FQKESLSMDL EXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXQVHL THFELEGLRC LVDKLESLPL HKKCVPTGIE DATA SEQUENCE DEDALIADVK ILLEELANSD PKLALTGVPI VQWP 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 34 G HA2 0.000 nan 3.960 nan 0.000 0.244 34 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 34 G C 0.000 175.018 174.900 0.197 0.000 0.946 34 G CA 0.000 45.295 45.100 0.324 0.000 0.502 35 K N -0.733 119.553 120.400 -0.191 0.000 3.436 35 K HA -0.154 4.166 4.320 0.000 0.000 0.260 35 K C 1.613 177.876 176.600 -0.561 0.000 1.281 35 K CA 1.190 57.141 56.287 -0.560 0.000 0.925 35 K CB -1.141 31.269 32.500 -0.151 0.000 1.495 35 K HN 0.508 nan 8.250 nan 0.000 0.528 36 R N 0.324 120.582 120.500 -0.404 0.000 2.155 36 R HA -0.046 4.294 4.340 0.000 0.000 0.215 36 R C 1.893 178.022 176.300 -0.286 0.000 1.123 36 R CA 2.432 58.385 56.100 -0.244 0.000 0.882 36 R CB -0.802 29.439 30.300 -0.099 0.000 0.789 36 R HN 0.259 nan 8.270 nan 0.000 0.452 37 T N 1.941 116.367 114.554 -0.214 0.000 2.668 37 T HA -0.085 4.265 4.350 0.000 0.000 0.262 37 T C 0.744 175.377 174.700 -0.111 0.000 1.045 37 T CA 1.263 63.305 62.100 -0.096 0.000 1.152 37 T CB -0.525 68.374 68.868 0.052 0.000 0.864 37 T HN 0.250 nan 8.240 nan 0.000 0.419 38 F N 2.174 122.128 119.950 0.007 0.000 2.471 38 F HA 0.467 4.995 4.527 0.000 0.000 0.353 38 F C 0.123 175.858 175.800 -0.108 0.000 1.113 38 F CA -2.138 55.840 58.000 -0.036 0.000 1.262 38 F CB 0.086 39.078 39.000 -0.013 0.000 1.146 38 F HN -0.140 nan 8.300 nan 0.000 0.578 39 D N 4.553 124.983 120.400 0.051 0.000 2.342 39 D HA -0.012 4.628 4.640 0.000 0.000 0.260 39 D C 0.950 177.235 176.300 -0.027 0.000 1.278 39 D CA 0.236 54.212 54.000 -0.040 0.000 0.910 39 D CB 0.760 41.551 40.800 -0.015 0.000 1.079 39 D HN 0.858 nan 8.370 nan 0.000 0.496 40 L N 4.013 125.158 121.223 -0.130 0.000 2.083 40 L HA -0.145 4.196 4.340 0.000 0.000 0.209 40 L C 1.825 178.579 176.870 -0.192 0.000 1.083 40 L CA 1.031 55.756 54.840 -0.192 0.000 0.752 40 L CB 0.088 41.970 42.059 -0.295 0.000 0.899 40 L HN 0.377 nan 8.230 nan 0.000 0.433 41 E N 0.043 120.171 120.200 -0.120 0.000 2.130 41 E HA -0.321 4.029 4.350 0.000 0.000 0.196 41 E C 1.837 178.456 176.600 0.032 0.000 0.998 41 E CA 1.568 57.947 56.400 -0.036 0.000 0.806 41 E CB -0.174 29.547 29.700 0.035 0.000 0.738 41 E HN 0.620 nan 8.360 nan 0.000 0.459 42 E N 0.716 120.919 120.200 0.006 0.000 2.047 42 E HA -0.171 4.179 4.350 0.000 0.000 0.191 42 E C 1.607 178.225 176.600 0.031 0.000 0.987 42 E CA 0.844 57.266 56.400 0.037 0.000 0.799 42 E CB 0.186 29.894 29.700 0.013 0.000 0.752 42 E HN -0.039 nan 8.360 nan 0.000 0.449 43 K N 0.526 120.886 120.400 -0.067 0.000 2.211 43 K HA -0.119 4.201 4.320 0.000 0.000 0.204 43 K C 2.173 178.932 176.600 0.264 0.000 1.047 43 K CA 0.731 57.011 56.287 -0.012 0.000 0.935 43 K CB -0.312 31.737 32.500 -0.752 0.000 0.728 43 K HN 0.318 nan 8.250 nan 0.000 0.452 44 L N -0.011 121.202 121.223 -0.017 0.000 2.270 44 L HA -0.066 4.274 4.340 0.000 0.000 0.210 44 L C 1.879 178.432 176.870 -0.529 0.000 1.104 44 L CA 0.813 55.458 54.840 -0.325 0.000 0.804 44 L CB -0.131 41.486 42.059 -0.737 0.000 0.937 44 L HN 0.270 nan 8.230 nan 0.000 0.450 45 H N -2.542 116.572 119.070 0.073 0.000 3.017 45 H HA 0.200 4.756 4.556 0.000 0.000 0.255 45 H C 0.583 175.949 175.328 0.063 0.000 0.990 45 H CA -0.053 56.026 56.048 0.052 0.000 1.205 45 H CB 0.162 29.936 29.762 0.020 0.000 1.460 45 H HN 0.059 nan 8.280 nan 0.000 0.478 46 T N 2.795 117.444 114.554 0.159 0.000 2.934 46 T HA -0.072 4.278 4.350 0.000 0.000 0.306 46 T C 1.022 175.775 174.700 0.088 0.000 1.042 46 T CA 0.110 62.263 62.100 0.089 0.000 1.145 46 T CB 0.712 69.600 68.868 0.033 0.000 0.982 46 T HN 0.282 nan 8.240 nan 0.000 0.544 47 N N 2.395 121.122 118.700 0.044 0.000 3.324 47 N HA 0.073 4.813 4.740 0.000 0.000 0.302 47 N C 0.950 176.455 175.510 -0.009 0.000 1.360 47 N CA -0.175 52.901 53.050 0.044 0.000 1.190 47 N CB 0.168 38.676 38.487 0.036 0.000 1.462 47 N HN 0.698 nan 8.380 nan 0.000 0.532 48 K N -0.358 119.989 120.400 -0.087 0.000 2.412 48 K HA 0.061 4.381 4.320 0.000 0.000 0.202 48 K C -0.364 176.103 176.600 -0.222 0.000 1.102 48 K CA -0.096 56.066 56.287 -0.208 0.000 1.027 48 K CB 0.091 32.386 32.500 -0.341 0.000 0.931 48 K HN 0.049 nan 8.250 nan 0.000 0.557 49 Y N 3.545 123.925 120.300 0.134 0.000 2.826 49 Y HA 0.189 4.739 4.550 0.000 0.000 0.371 49 Y C 0.345 176.306 175.900 0.102 0.000 1.252 49 Y CA -0.648 57.556 58.100 0.174 0.000 1.813 49 Y CB -0.433 38.221 38.460 0.323 0.000 1.913 49 Y HN 0.275 nan 8.280 nan 0.000 0.447 50 N N -0.018 118.751 118.700 0.115 0.000 2.449 50 N HA 0.149 4.889 4.740 0.000 0.000 0.191 50 N C 0.723 176.219 175.510 -0.024 0.000 1.161 50 N CA -0.138 52.939 53.050 0.046 0.000 0.863 50 N CB 0.367 38.860 38.487 0.010 0.000 0.980 50 N HN 0.326 nan 8.380 nan 0.000 0.458 51 A N 1.804 124.585 122.820 -0.064 0.000 2.536 51 A HA -0.093 4.228 4.320 0.000 0.000 0.234 51 A C 0.222 177.587 177.584 -0.364 0.000 1.076 51 A CA 0.049 51.878 52.037 -0.346 0.000 0.769 51 A CB -0.043 18.544 19.000 -0.688 0.000 1.020 51 A HN 0.623 nan 8.150 nan 0.000 0.508 52 N N 1.228 119.656 118.700 -0.453 0.000 2.976 52 N HA 0.405 5.146 4.740 0.000 0.000 0.255 52 N C -0.349 175.080 175.510 -0.135 0.000 1.312 52 N CA -0.299 52.635 53.050 -0.194 0.000 0.897 52 N CB 0.095 38.538 38.487 -0.073 0.000 1.184 52 N HN 0.618 nan 8.380 nan 0.000 0.497 53 F N 0.379 120.410 119.950 0.134 0.000 2.383 53 F HA 0.167 4.694 4.527 0.000 0.000 0.287 53 F C 1.131 176.916 175.800 -0.026 0.000 1.069 53 F CA -0.355 57.727 58.000 0.137 0.000 1.402 53 F CB 0.327 39.500 39.000 0.288 0.000 1.116 53 F HN 0.065 nan 8.300 nan 0.000 0.549 54 V N 1.559 121.530 119.914 0.095 0.000 2.585 54 V HA 0.020 4.140 4.120 0.000 0.000 0.296 54 V C 0.165 176.151 176.094 -0.180 0.000 1.035 54 V CA 0.181 62.388 62.300 -0.155 0.000 1.084 54 V CB 0.798 32.426 31.823 -0.325 0.000 0.953 54 V HN 0.092 nan 8.190 nan 0.000 0.483 55 T N 6.420 120.822 114.554 -0.254 0.000 2.758 55 T HA 0.535 4.885 4.350 0.000 0.000 0.285 55 T C -0.465 174.027 174.700 -0.347 0.000 0.981 55 T CA -0.044 61.962 62.100 -0.157 0.000 0.965 55 T CB 0.224 69.044 68.868 -0.080 0.000 0.927 55 T HN 0.289 nan 8.240 nan 0.000 0.448 56 F N 4.803 124.638 119.950 -0.191 0.000 2.404 56 F HA 0.663 5.190 4.527 0.000 0.000 0.345 56 F C 0.573 176.234 175.800 -0.231 0.000 1.110 56 F CA -0.937 56.909 58.000 -0.258 0.000 1.130 56 F CB 0.791 39.673 39.000 -0.196 0.000 1.129 56 F HN 0.455 nan 8.300 nan 0.000 0.500 57 M N -0.104 119.395 119.600 -0.169 0.000 2.773 57 M HA 0.557 5.037 4.480 0.000 0.000 0.270 57 M C -1.799 174.571 176.300 0.117 0.000 1.238 57 M CA -0.962 54.301 55.300 -0.061 0.000 0.832 57 M CB 2.281 34.812 32.600 -0.115 0.000 1.672 57 M HN 0.364 nan 8.290 nan 0.000 0.480 58 E N 0.585 120.896 120.200 0.186 0.000 2.227 58 E HA 0.330 4.681 4.350 0.000 0.000 0.282 58 E C 0.969 177.732 176.600 0.271 0.000 1.015 58 E CA -0.084 56.456 56.400 0.234 0.000 0.823 58 E CB 1.603 31.375 29.700 0.119 0.000 1.081 58 E HN 0.908 nan 8.360 nan 0.000 0.396 59 G N 4.168 113.044 108.800 0.126 0.000 2.507 59 G HA2 -0.391 3.569 3.960 0.000 0.000 0.221 59 G HA3 -0.391 3.569 3.960 0.000 0.000 0.221 59 G C 1.416 176.287 174.900 -0.048 0.000 1.119 59 G CA 1.487 46.432 45.100 -0.258 0.000 0.751 59 G HN 0.620 nan 8.290 nan 0.000 0.574 60 K N 0.161 120.568 120.400 0.011 0.000 2.103 60 K HA -0.108 4.212 4.320 0.000 0.000 0.207 60 K C 1.496 178.120 176.600 0.041 0.000 1.048 60 K CA 1.662 57.961 56.287 0.019 0.000 0.930 60 K CB -0.273 32.242 32.500 0.025 0.000 0.716 60 K HN 0.106 nan 8.250 nan 0.000 0.444 61 D N 0.193 120.639 120.400 0.077 0.000 2.348 61 D HA -0.087 4.553 4.640 0.000 0.000 0.216 61 D C -0.134 176.211 176.300 0.076 0.000 0.970 61 D CA 0.540 54.586 54.000 0.077 0.000 0.889 61 D CB -0.132 40.715 40.800 0.079 0.000 0.912 61 D HN 0.185 nan 8.370 nan 0.000 0.524 62 F N 2.903 122.788 119.950 -0.107 0.000 2.573 62 F HA 0.148 4.675 4.527 0.000 0.000 0.349 62 F C 0.113 175.856 175.800 -0.095 0.000 1.213 62 F CA -1.165 56.737 58.000 -0.163 0.000 1.300 62 F CB -0.835 38.078 39.000 -0.145 0.000 1.661 62 F HN -0.184 nan 8.300 nan 0.000 0.616 63 N N -0.108 118.470 118.700 -0.203 0.000 2.483 63 N HA 0.298 5.038 4.740 0.000 0.000 0.285 63 N C 0.616 175.940 175.510 -0.310 0.000 1.210 63 N CA -0.822 52.070 53.050 -0.263 0.000 0.931 63 N CB 0.672 39.071 38.487 -0.146 0.000 1.220 63 N HN -0.046 nan 8.380 nan 0.000 0.542 64 V N -0.361 119.335 119.914 -0.363 0.000 2.453 64 V HA -0.265 3.855 4.120 0.000 0.000 0.252 64 V C 2.336 178.260 176.094 -0.283 0.000 1.068 64 V CA 2.305 64.385 62.300 -0.367 0.000 1.070 64 V CB -1.079 30.499 31.823 -0.409 0.000 0.664 64 V HN 0.911 nan 8.190 nan 0.000 0.461 65 E N -0.386 119.705 120.200 -0.181 0.000 2.110 65 E HA -0.304 4.046 4.350 0.000 0.000 0.193 65 E C 2.171 178.717 176.600 -0.090 0.000 0.988 65 E CA 1.710 58.046 56.400 -0.108 0.000 0.804 65 E CB -0.380 29.289 29.700 -0.052 0.000 0.745 65 E HN 0.703 nan 8.360 nan 0.000 0.458 66 Y N 0.898 121.104 120.300 -0.156 0.000 2.081 66 Y HA -0.264 4.286 4.550 0.000 0.000 0.280 66 Y C 1.869 177.675 175.900 -0.157 0.000 1.163 66 Y CA 2.027 60.069 58.100 -0.097 0.000 1.135 66 Y CB -0.350 38.079 38.460 -0.052 0.000 0.970 66 Y HN 0.082 nan 8.280 nan 0.000 0.498 67 I N 0.895 121.268 120.570 -0.327 0.000 2.208 67 I HA -0.349 3.821 4.170 0.000 0.000 0.245 67 I C 2.436 178.138 176.117 -0.691 0.000 1.097 67 I CA 1.763 62.720 61.300 -0.571 0.000 1.363 67 I CB -0.918 36.654 38.000 -0.712 0.000 1.051 67 I HN 0.340 nan 8.210 nan 0.000 0.413 68 Q N -0.637 118.839 119.800 -0.541 0.000 2.224 68 Q HA -0.146 4.195 4.340 0.000 0.000 0.203 68 Q C 2.372 178.435 176.000 0.104 0.000 0.970 68 Q CA 1.014 56.722 55.803 -0.159 0.000 0.865 68 Q CB -0.104 28.625 28.738 -0.016 0.000 0.922 68 Q HN 0.413 nan 8.270 nan 0.000 0.445 69 R N -0.596 119.878 120.500 -0.043 0.000 2.080 69 R HA -0.019 4.321 4.340 0.000 0.000 0.222 69 R C 1.991 178.349 176.300 0.097 0.000 1.107 69 R CA 1.235 57.365 56.100 0.049 0.000 0.980 69 R CB 0.009 30.287 30.300 -0.036 0.000 0.879 69 R HN 0.279 nan 8.270 nan 0.000 0.439 70 G N -2.009 106.659 108.800 -0.220 0.000 2.762 70 G HA2 0.168 4.128 3.960 0.000 0.000 0.209 70 G HA3 0.168 4.128 3.960 0.000 0.000 0.209 70 G C 0.645 175.276 174.900 -0.447 0.000 1.134 70 G CA 0.394 45.361 45.100 -0.222 0.000 0.781 70 G HN 0.485 nan 8.290 nan 0.000 0.528 71 G N 0.363 108.707 108.800 -0.760 0.000 2.182 71 G HA2 -0.226 3.734 3.960 0.000 0.000 0.248 71 G HA3 -0.226 3.734 3.960 0.000 0.000 0.248 71 G C 0.564 175.252 174.900 -0.354 0.000 1.042 71 G CA 0.050 44.547 45.100 -1.004 0.000 0.775 71 G HN 1.107 nan 8.290 nan 0.000 0.501 72 L N -1.879 119.197 121.223 -0.245 0.000 3.965 72 L HA -0.254 4.087 4.340 0.000 0.000 0.476 72 L C 1.713 178.589 176.870 0.010 0.000 1.201 72 L CA 1.373 56.192 54.840 -0.034 0.000 0.710 72 L CB -0.248 41.774 42.059 -0.063 0.000 1.509 72 L HN 0.496 nan 8.230 nan 0.000 0.815 73 R N -0.241 120.255 120.500 -0.008 0.000 2.334 73 R HA 0.220 4.560 4.340 0.000 0.000 0.212 73 R C -0.064 176.295 176.300 0.099 0.000 0.897 73 R CA 0.313 56.462 56.100 0.083 0.000 1.056 73 R CB 0.278 30.637 30.300 0.099 0.000 1.046 73 R HN 0.369 nan 8.270 nan 0.000 0.513 74 D N 0.739 121.147 120.400 0.014 0.000 2.256 74 D HA 0.248 4.888 4.640 0.000 0.000 0.246 74 D C -2.549 173.580 176.300 -0.285 0.000 1.042 74 D CA -1.719 52.234 54.000 -0.078 0.000 0.841 74 D CB 2.227 43.046 40.800 0.031 0.000 1.223 74 D HN -0.100 nan 8.370 nan 0.000 0.470 75 P HA 0.201 nan 4.420 nan 0.000 0.276 75 P C -0.495 176.554 177.300 -0.418 0.000 1.230 75 P CA -0.187 62.529 63.100 -0.640 0.000 0.776 75 P CB 1.096 32.293 31.700 -0.839 0.000 0.888 76 L N 3.893 124.851 121.223 -0.441 0.000 2.334 76 L HA 0.603 4.943 4.340 0.000 0.000 0.273 76 L C 0.396 176.972 176.870 -0.491 0.000 1.013 76 L CA -0.943 53.562 54.840 -0.557 0.000 0.816 76 L CB 1.755 43.362 42.059 -0.754 0.000 1.278 76 L HN 0.247 nan 8.230 nan 0.000 0.431 77 I N 2.287 122.404 120.570 -0.755 0.000 2.468 77 I HA 0.327 4.497 4.170 0.000 0.000 0.284 77 I C -1.129 174.560 176.117 -0.713 0.000 1.038 77 I CA -0.207 60.718 61.300 -0.624 0.000 1.083 77 I CB 1.616 39.132 38.000 -0.806 0.000 1.223 77 I HN 0.353 nan 8.210 nan 0.000 0.443 78 F N 5.808 125.639 119.950 -0.199 0.000 2.415 78 F HA 0.422 4.949 4.527 0.000 0.000 0.348 78 F C 1.318 177.014 175.800 -0.174 0.000 1.119 78 F CA -0.563 57.352 58.000 -0.143 0.000 1.069 78 F CB 1.360 40.320 39.000 -0.067 0.000 1.124 78 F HN 0.351 nan 8.300 nan 0.000 0.472 79 K N 1.033 121.406 120.400 -0.046 0.000 2.067 79 K HA 0.046 4.366 4.320 0.000 0.000 0.203 79 K C 0.102 176.816 176.600 0.191 0.000 1.048 79 K CA 0.654 56.887 56.287 -0.091 0.000 0.954 79 K CB 0.025 32.461 32.500 -0.107 0.000 0.737 79 K HN 0.457 nan 8.250 nan 0.000 0.444 80 N N 1.176 119.979 118.700 0.173 0.000 2.455 80 N HA 0.005 4.745 4.740 0.000 0.000 0.280 80 N C 0.389 176.010 175.510 0.184 0.000 1.055 80 N CA 0.047 53.202 53.050 0.174 0.000 0.961 80 N CB 1.720 40.281 38.487 0.123 0.000 1.121 80 N HN 0.087 nan 8.380 nan 0.000 0.476 81 S N -0.280 115.545 115.700 0.209 0.000 2.603 81 S HA -0.030 4.440 4.470 0.000 0.000 0.229 81 S C 0.319 174.953 174.600 0.056 0.000 0.972 81 S CA 0.040 58.349 58.200 0.180 0.000 0.935 81 S CB -0.075 63.266 63.200 0.234 0.000 0.769 81 S HN 0.413 nan 8.310 nan 0.000 0.536 82 D N 1.665 122.100 120.400 0.059 0.000 2.390 82 D HA 0.398 5.038 4.640 0.000 0.000 0.249 82 D C 1.295 177.586 176.300 -0.015 0.000 1.144 82 D CA 1.305 55.320 54.000 0.025 0.000 0.880 82 D CB 1.066 41.892 40.800 0.043 0.000 1.182 82 D HN 0.404 nan 8.370 nan 0.000 0.451 83 G N 1.997 110.779 108.800 -0.029 0.000 2.217 83 G HA2 -0.284 3.676 3.960 0.000 0.000 0.246 83 G HA3 -0.284 3.676 3.960 0.000 0.000 0.246 83 G C 1.052 175.898 174.900 -0.090 0.000 0.990 83 G CA 0.081 45.155 45.100 -0.044 0.000 0.627 83 G HN 0.511 nan 8.290 nan 0.000 0.522 84 L N 0.767 121.907 121.223 -0.138 0.000 2.509 84 L HA 0.395 4.735 4.340 0.000 0.000 0.222 84 L C 2.228 179.024 176.870 -0.123 0.000 1.123 84 L CA 0.791 55.521 54.840 -0.184 0.000 0.856 84 L CB -0.173 41.717 42.059 -0.282 0.000 0.985 84 L HN 1.026 nan 8.230 nan 0.000 0.456 85 G N 1.785 110.531 108.800 -0.091 0.000 2.198 85 G HA2 -0.290 3.670 3.960 0.000 0.000 0.260 85 G HA3 -0.290 3.670 3.960 0.000 0.000 0.260 85 G C 0.338 175.169 174.900 -0.114 0.000 1.025 85 G CA 0.579 45.629 45.100 -0.084 0.000 0.769 85 G HN 0.484 nan 8.290 nan 0.000 0.507 86 I N -2.285 118.214 120.570 -0.118 0.000 2.677 86 I HA 0.835 5.005 4.170 0.000 0.000 0.305 86 I C 0.177 176.228 176.117 -0.110 0.000 0.988 86 I CA -1.006 60.210 61.300 -0.139 0.000 1.260 86 I CB 1.665 39.578 38.000 -0.145 0.000 1.410 86 I HN 0.238 nan 8.210 nan 0.000 0.523 87 K N 5.246 125.577 120.400 -0.115 0.000 2.507 87 K HA 0.651 4.971 4.320 0.000 0.000 0.251 87 K C -1.634 174.893 176.600 -0.122 0.000 0.943 87 K CA -0.838 55.391 56.287 -0.097 0.000 0.794 87 K CB 2.175 34.624 32.500 -0.084 0.000 1.188 87 K HN 0.602 nan 8.250 nan 0.000 0.428 88 M N 2.618 122.148 119.600 -0.118 0.000 2.619 88 M HA 0.448 4.928 4.480 0.000 0.000 0.297 88 M C -2.480 173.734 176.300 -0.143 0.000 1.229 88 M CA -2.217 52.980 55.300 -0.171 0.000 0.860 88 M CB 1.543 34.056 32.600 -0.145 0.000 1.741 88 M HN 0.644 nan 8.290 nan 0.000 0.462 89 P HA 0.028 nan 4.420 nan 0.000 0.273 89 P C -0.806 176.569 177.300 0.125 0.000 1.252 89 P CA 0.002 62.986 63.100 -0.193 0.000 0.809 89 P CB 0.164 31.487 31.700 -0.629 0.000 1.017 90 D N 0.868 121.382 120.400 0.190 0.000 2.424 90 D HA 0.023 4.663 4.640 0.000 0.000 0.244 90 D C -0.896 175.604 176.300 0.333 0.000 1.134 90 D CA -0.977 53.158 54.000 0.225 0.000 0.881 90 D CB 0.174 41.086 40.800 0.187 0.000 1.191 90 D HN 0.238 nan 8.370 nan 0.000 0.445 91 P HA -0.227 nan 4.420 nan 0.000 0.217 91 P C 0.322 177.630 177.300 0.014 0.000 1.148 91 P CA 1.194 64.297 63.100 0.007 0.000 0.834 91 P CB 0.169 31.872 31.700 0.004 0.000 0.783 92 D N -1.456 119.013 120.400 0.115 0.000 2.371 92 D HA -0.103 4.537 4.640 0.000 0.000 0.221 92 D C 0.696 177.082 176.300 0.144 0.000 0.986 92 D CA -0.338 53.717 54.000 0.092 0.000 0.899 92 D CB -1.425 39.415 40.800 0.066 0.000 0.902 92 D HN 0.140 nan 8.370 nan 0.000 0.530 93 F N 1.995 122.015 119.950 0.117 0.000 2.623 93 F HA 0.036 4.563 4.527 0.000 0.000 0.386 93 F C 0.900 176.759 175.800 0.098 0.000 1.068 93 F CA 0.643 58.735 58.000 0.154 0.000 1.265 93 F CB 0.471 39.658 39.000 0.312 0.000 1.026 93 F HN -0.184 nan 8.300 nan 0.000 0.568 94 T N 4.307 118.715 114.554 -0.243 0.000 2.804 94 T HA 0.271 4.621 4.350 0.000 0.000 0.272 94 T C 1.065 175.649 174.700 -0.194 0.000 0.986 94 T CA -0.737 61.277 62.100 -0.144 0.000 0.999 94 T CB 1.291 70.072 68.868 -0.145 0.000 1.307 94 T HN 0.297 nan 8.240 nan 0.000 0.586 95 V N 0.983 120.764 119.914 -0.222 0.000 2.427 95 V HA -0.107 4.013 4.120 0.000 0.000 0.248 95 V C 2.389 178.403 176.094 -0.132 0.000 1.051 95 V CA 1.962 64.115 62.300 -0.244 0.000 1.048 95 V CB -0.805 30.702 31.823 -0.527 0.000 0.666 95 V HN 0.766 nan 8.190 nan 0.000 0.456 96 N N 0.151 118.764 118.700 -0.146 0.000 2.300 96 N HA -0.138 4.603 4.740 0.000 0.000 0.179 96 N C 1.494 176.917 175.510 -0.145 0.000 1.016 96 N CA 1.020 54.010 53.050 -0.101 0.000 0.876 96 N CB -0.117 38.319 38.487 -0.086 0.000 0.979 96 N HN 0.454 nan 8.380 nan 0.000 0.432 97 D N -0.560 119.653 120.400 -0.312 0.000 2.311 97 D HA -0.106 4.534 4.640 0.000 0.000 0.212 97 D C 1.421 177.566 176.300 -0.258 0.000 0.972 97 D CA 0.639 54.330 54.000 -0.515 0.000 0.887 97 D CB 0.346 40.358 40.800 -1.313 0.000 0.915 97 D HN 0.204 nan 8.370 nan 0.000 0.497 98 V N 1.117 120.989 119.914 -0.069 0.000 2.492 98 V HA -0.171 3.950 4.120 0.000 0.000 0.241 98 V C 2.225 178.368 176.094 0.082 0.000 1.041 98 V CA 1.307 63.696 62.300 0.148 0.000 1.057 98 V CB -0.016 31.911 31.823 0.173 0.000 0.711 98 V HN 0.101 nan 8.190 nan 0.000 0.468 99 K N 1.565 121.994 120.400 0.048 0.000 2.486 99 K HA -0.062 4.259 4.320 0.000 0.000 0.194 99 K C 1.804 178.426 176.600 0.037 0.000 1.033 99 K CA 1.558 57.881 56.287 0.061 0.000 1.004 99 K CB -0.405 32.144 32.500 0.082 0.000 0.798 99 K HN 0.593 nan 8.250 nan 0.000 0.495 100 M N -0.997 118.612 119.600 0.014 0.000 2.191 100 M HA 0.093 4.573 4.480 0.000 0.000 0.262 100 M C 1.958 178.278 176.300 0.034 0.000 1.083 100 M CA 1.086 56.392 55.300 0.010 0.000 1.154 100 M CB -0.788 31.801 32.600 -0.017 0.000 1.344 100 M HN 0.034 nan 8.290 nan 0.000 0.431 101 C N 1.301 120.633 119.300 0.054 0.000 2.388 101 C HA -0.098 4.362 4.460 0.000 0.000 0.277 101 C C 2.873 177.902 174.990 0.065 0.000 1.210 101 C CA 1.285 60.346 59.018 0.071 0.000 1.743 101 C CB -1.171 26.633 27.740 0.106 0.000 2.047 101 C HN 0.671 nan 8.230 nan 0.000 0.458 102 V N 0.016 119.970 119.914 0.067 0.000 3.573 102 V HA 0.415 4.536 4.120 0.000 0.000 0.270 102 V C 1.018 177.140 176.094 0.045 0.000 1.221 102 V CA 0.326 62.662 62.300 0.060 0.000 1.163 102 V CB -1.869 29.992 31.823 0.063 0.000 0.847 102 V HN 0.883 nan 8.190 nan 0.000 0.468 103 G N 1.598 110.425 108.800 0.044 0.000 2.967 103 G HA2 -0.169 3.791 3.960 0.000 0.000 0.684 103 G HA3 -0.169 3.791 3.960 0.000 0.000 0.684 103 G C 0.031 174.955 174.900 0.039 0.000 1.596 103 G CA 0.083 45.205 45.100 0.037 0.000 1.102 103 G HN 1.441 nan 8.290 nan 0.000 0.596 104 S N 1.220 116.943 115.700 0.037 0.000 2.650 104 S HA 0.341 4.811 4.470 0.000 0.000 0.251 104 S C 1.516 176.137 174.600 0.036 0.000 1.325 104 S CA 1.010 59.236 58.200 0.043 0.000 0.967 104 S CB 0.424 63.646 63.200 0.036 0.000 1.000 104 S HN 2.050 nan 8.310 nan 0.000 0.584 105 R N -0.315 120.207 120.500 0.037 0.000 4.024 105 R HA -0.244 4.096 4.340 0.000 0.000 0.372 105 R C 0.112 176.425 176.300 0.021 0.000 1.192 105 R CA 1.370 57.487 56.100 0.028 0.000 1.183 105 R CB -1.048 29.265 30.300 0.021 0.000 1.672 105 R HN 0.764 nan 8.270 nan 0.000 0.571 106 R N 1.627 122.141 120.500 0.024 0.000 2.242 106 R HA 0.128 4.468 4.340 0.000 0.000 0.334 106 R C 0.310 176.609 176.300 -0.001 0.000 1.071 106 R CA -0.362 55.743 56.100 0.008 0.000 0.922 106 R CB 0.411 30.716 30.300 0.009 0.000 1.023 106 R HN 0.041 nan 8.270 nan 0.000 0.458 107 M N 3.894 123.484 119.600 -0.017 0.000 2.261 107 M HA 0.006 4.486 4.480 0.000 0.000 0.350 107 M C -0.481 175.783 176.300 -0.060 0.000 1.343 107 M CA 0.674 55.953 55.300 -0.034 0.000 1.003 107 M CB 0.708 33.282 32.600 -0.042 0.000 1.848 107 M HN 0.322 nan 8.290 nan 0.000 0.456 108 V N 3.225 123.092 119.914 -0.078 0.000 2.789 108 V HA 0.227 4.347 4.120 0.000 0.000 0.311 108 V C -0.278 175.719 176.094 -0.163 0.000 1.073 108 V CA -1.016 61.208 62.300 -0.127 0.000 0.921 108 V CB 2.476 34.203 31.823 -0.160 0.000 1.009 108 V HN 0.654 nan 8.190 nan 0.000 0.426 109 D N 3.243 123.541 120.400 -0.169 0.000 2.545 109 D HA 0.178 4.818 4.640 0.000 0.000 0.227 109 D C -0.033 176.129 176.300 -0.230 0.000 1.150 109 D CA 0.393 54.293 54.000 -0.167 0.000 1.046 109 D CB 0.971 41.699 40.800 -0.120 0.000 1.098 109 D HN 0.162 nan 8.370 nan 0.000 0.502 110 V N 2.093 121.829 119.914 -0.297 0.000 2.785 110 V HA 0.427 4.548 4.120 0.000 0.000 0.300 110 V C 0.356 176.240 176.094 -0.351 0.000 1.062 110 V CA -0.514 61.541 62.300 -0.409 0.000 1.029 110 V CB 1.955 33.450 31.823 -0.547 0.000 1.024 110 V HN 0.374 nan 8.190 nan 0.000 0.477 111 M N 3.908 123.326 119.600 -0.303 0.000 2.378 111 M HA 0.397 4.877 4.480 0.000 0.000 0.289 111 M C -1.430 174.869 176.300 -0.002 0.000 1.136 111 M CA -0.713 54.486 55.300 -0.169 0.000 0.917 111 M CB 2.053 34.593 32.600 -0.099 0.000 1.669 111 M HN 0.820 nan 8.290 nan 0.000 0.461 112 D N 5.557 126.029 120.400 0.120 0.000 2.359 112 D HA 0.056 4.696 4.640 0.000 0.000 0.250 112 D C 0.990 177.393 176.300 0.171 0.000 1.264 112 D CA -0.366 53.840 54.000 0.344 0.000 0.911 112 D CB 0.972 41.998 40.800 0.376 0.000 1.056 112 D HN 0.598 nan 8.370 nan 0.000 0.499 113 V N 0.963 120.979 119.914 0.170 0.000 3.392 113 V HA -0.098 4.022 4.120 0.000 0.000 0.273 113 V C 0.226 176.390 176.094 0.116 0.000 1.228 113 V CA 0.414 62.787 62.300 0.122 0.000 1.224 113 V CB -1.190 30.716 31.823 0.139 0.000 0.986 113 V HN 0.447 nan 8.190 nan 0.000 0.494 114 N N -0.214 118.544 118.700 0.097 0.000 2.187 114 N HA 0.172 4.912 4.740 0.000 0.000 0.212 114 N C 0.880 176.422 175.510 0.052 0.000 1.152 114 N CA 0.900 53.992 53.050 0.071 0.000 0.872 114 N CB 1.655 40.176 38.487 0.057 0.000 1.025 114 N HN 0.756 nan 8.380 nan 0.000 0.514 115 T N -0.537 114.047 114.554 0.049 0.000 3.572 115 T HA -0.010 4.340 4.350 0.000 0.000 0.138 115 T C -1.649 173.056 174.700 0.008 0.000 0.580 115 T CA 0.264 62.379 62.100 0.025 0.000 0.796 115 T CB 0.008 68.888 68.868 0.020 0.000 0.756 115 T HN 0.314 nan 8.240 nan 0.000 0.249 116 Q N 0.801 120.603 119.800 0.004 0.000 2.939 116 Q HA 0.439 4.779 4.340 0.000 0.000 0.274 116 Q C -1.853 174.134 176.000 -0.022 0.000 0.941 116 Q CA -1.093 54.696 55.803 -0.023 0.000 0.824 116 Q CB 0.430 29.137 28.738 -0.052 0.000 1.779 116 Q HN 0.611 nan 8.270 nan 0.000 0.470 117 K N -0.230 120.146 120.400 -0.041 0.000 6.310 117 K HA -0.062 4.259 4.320 0.000 0.000 0.657 117 K C 0.030 176.599 176.600 -0.052 0.000 2.391 117 K CA 1.389 57.649 56.287 -0.045 0.000 1.744 117 K CB -0.688 31.800 32.500 -0.021 0.000 1.874 117 K HN 1.087 nan 8.250 nan 0.000 0.277 118 G N 2.152 110.892 108.800 -0.100 0.000 5.362 118 G HA2 0.231 4.191 3.960 0.000 0.000 0.208 118 G HA3 0.231 4.191 3.960 0.000 0.000 0.208 118 G C 0.176 174.954 174.900 -0.203 0.000 1.166 118 G CA -0.226 44.800 45.100 -0.123 0.000 0.659 118 G HN 0.627 nan 8.290 nan 0.000 0.249 119 I N -1.750 118.725 120.570 -0.158 0.000 3.441 119 I HA 0.169 4.339 4.170 0.000 0.000 0.316 119 I C 0.654 176.692 176.117 -0.132 0.000 1.214 119 I CA 0.048 61.248 61.300 -0.166 0.000 1.226 119 I CB -0.144 37.784 38.000 -0.121 0.000 0.993 119 I HN -0.070 nan 8.210 nan 0.000 0.563 120 E N 3.381 123.507 120.200 -0.123 0.000 2.528 120 E HA 0.149 4.499 4.350 0.000 0.000 0.237 120 E C 0.153 176.720 176.600 -0.056 0.000 1.408 120 E CA 0.224 56.580 56.400 -0.073 0.000 1.571 120 E CB -0.918 28.753 29.700 -0.048 0.000 1.395 120 E HN 0.793 nan 8.360 nan 0.000 0.438 121 M N -2.243 117.318 119.600 -0.064 0.000 2.682 121 M HA 0.504 4.984 4.480 0.000 0.000 0.272 121 M C -0.511 175.791 176.300 0.004 0.000 1.232 121 M CA -0.922 54.372 55.300 -0.009 0.000 0.849 121 M CB 2.140 34.757 32.600 0.028 0.000 1.695 121 M HN -0.125 nan 8.290 nan 0.000 0.481 122 T N -2.033 112.554 114.554 0.055 0.000 2.919 122 T HA 0.477 4.828 4.350 0.000 0.000 0.282 122 T C 0.878 175.660 174.700 0.136 0.000 1.020 122 T CA -0.906 61.230 62.100 0.060 0.000 0.994 122 T CB 1.265 70.161 68.868 0.047 0.000 1.180 122 T HN 0.722 nan 8.240 nan 0.000 0.566 123 M N 0.501 120.172 119.600 0.119 0.000 2.149 123 M HA -0.001 4.479 4.480 0.000 0.000 0.261 123 M C 2.599 179.004 176.300 0.176 0.000 1.064 123 M CA 1.923 57.333 55.300 0.183 0.000 1.102 123 M CB -2.039 30.633 32.600 0.119 0.000 1.369 123 M HN 0.946 nan 8.290 nan 0.000 0.408 124 A N 0.317 123.206 122.820 0.114 0.000 1.851 124 A HA -0.252 4.068 4.320 0.000 0.000 0.216 124 A C 1.995 179.643 177.584 0.107 0.000 1.195 124 A CA 2.066 54.156 52.037 0.088 0.000 0.622 124 A CB -0.881 18.156 19.000 0.062 0.000 0.831 124 A HN 0.674 nan 8.150 nan 0.000 0.444 125 Q N -1.642 118.234 119.800 0.127 0.000 2.167 125 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 125 Q C 2.030 178.162 176.000 0.219 0.000 0.970 125 Q CA 1.325 57.214 55.803 0.144 0.000 0.855 125 Q CB -0.288 28.525 28.738 0.126 0.000 0.911 125 Q HN 0.946 nan 8.270 nan 0.000 0.438 126 W N 1.525 122.883 121.300 0.097 0.000 2.523 126 W HA -0.006 4.654 4.660 0.000 0.000 0.278 126 W C 0.880 177.534 176.519 0.224 0.000 1.236 126 W CA 1.215 58.659 57.345 0.163 0.000 1.306 126 W CB 0.095 29.613 29.460 0.098 0.000 1.101 126 W HN 0.032 nan 8.180 nan 0.000 0.577 127 T N 1.537 116.054 114.554 -0.061 0.000 3.035 127 T HA -0.067 4.283 4.350 0.000 0.000 0.268 127 T C 1.534 176.163 174.700 -0.118 0.000 1.109 127 T CA 0.671 62.681 62.100 -0.150 0.000 1.119 127 T CB -0.201 68.655 68.868 -0.020 0.000 0.900 127 T HN -0.112 nan 8.240 nan 0.000 0.503 128 R N -0.132 120.339 120.500 -0.048 0.000 2.313 128 R HA 0.191 4.531 4.340 0.000 0.000 0.199 128 R C 1.238 177.518 176.300 -0.035 0.000 0.958 128 R CA 0.288 56.375 56.100 -0.022 0.000 1.047 128 R CB -0.411 29.907 30.300 0.029 0.000 0.955 128 R HN 0.548 nan 8.270 nan 0.000 0.481 129 Y N -1.511 118.637 120.300 -0.253 0.000 2.559 129 Y HA 0.004 4.554 4.550 0.000 0.000 0.279 129 Y C 1.820 177.478 175.900 -0.403 0.000 1.117 129 Y CA 0.106 58.031 58.100 -0.292 0.000 1.263 129 Y CB -0.163 38.132 38.460 -0.275 0.000 1.230 129 Y HN -0.036 nan 8.280 nan 0.000 0.528 130 Y N 1.672 121.535 120.300 -0.728 0.000 2.224 130 Y HA -0.175 4.375 4.550 0.000 0.000 0.289 130 Y C 1.645 177.299 175.900 -0.410 0.000 1.146 130 Y CA 2.335 60.067 58.100 -0.612 0.000 1.182 130 Y CB -0.011 38.152 38.460 -0.494 0.000 0.983 130 Y HN 0.227 nan 8.280 nan 0.000 0.524 131 E N -0.836 119.262 120.200 -0.170 0.000 2.476 131 E HA 0.029 4.379 4.350 0.000 0.000 0.191 131 E C -0.017 176.455 176.600 -0.214 0.000 1.064 131 E CA 0.158 56.473 56.400 -0.143 0.000 0.866 131 E CB 0.129 29.792 29.700 -0.061 0.000 0.952 131 E HN 0.144 nan 8.360 nan 0.000 0.492 132 T N 4.727 119.085 114.554 -0.328 0.000 2.743 132 T HA 0.088 4.438 4.350 0.000 0.000 0.290 132 T C -2.266 172.253 174.700 -0.302 0.000 0.908 132 T CA -1.372 60.548 62.100 -0.301 0.000 1.092 132 T CB 0.438 69.083 68.868 -0.372 0.000 0.882 132 T HN 0.060 nan 8.240 nan 0.000 0.531 133 P HA -0.098 nan 4.420 nan 0.000 0.263 133 P C 1.173 178.356 177.300 -0.195 0.000 1.162 133 P CA 0.085 63.078 63.100 -0.178 0.000 0.758 133 P CB 0.803 32.431 31.700 -0.121 0.000 0.773 134 E N 4.363 124.451 120.200 -0.187 0.000 2.068 134 E HA -0.302 4.048 4.350 0.000 0.000 0.207 134 E C 1.562 178.088 176.600 -0.123 0.000 1.032 134 E CA 2.162 58.462 56.400 -0.167 0.000 0.839 134 E CB -1.146 28.479 29.700 -0.126 0.000 0.758 134 E HN 0.666 nan 8.360 nan 0.000 0.457 135 E N 0.713 120.857 120.200 -0.093 0.000 2.058 135 E HA -0.200 4.150 4.350 0.000 0.000 0.194 135 E C 2.209 178.768 176.600 -0.070 0.000 0.997 135 E CA 1.383 57.742 56.400 -0.068 0.000 0.801 135 E CB 0.064 29.732 29.700 -0.054 0.000 0.746 135 E HN 0.294 nan 8.360 nan 0.000 0.450 136 E N 0.672 120.823 120.200 -0.081 0.000 2.038 136 E HA -0.185 4.165 4.350 0.000 0.000 0.195 136 E C 0.822 177.375 176.600 -0.078 0.000 1.000 136 E CA 0.487 56.843 56.400 -0.073 0.000 0.803 136 E CB -0.319 29.333 29.700 -0.081 0.000 0.750 136 E HN 0.076 nan 8.360 nan 0.000 0.448 137 R N 0.887 121.310 120.500 -0.128 0.000 2.669 137 R HA -0.184 4.157 4.340 0.000 0.000 0.283 137 R C 1.204 177.475 176.300 -0.048 0.000 0.851 137 R CA 1.008 57.023 56.100 -0.143 0.000 1.126 137 R CB 0.210 30.367 30.300 -0.238 0.000 0.883 137 R HN 0.276 nan 8.270 nan 0.000 0.418 138 E N 4.759 124.965 120.200 0.010 0.000 2.024 138 E HA -0.007 4.343 4.350 0.000 0.000 0.190 138 E C 0.351 176.925 176.600 -0.043 0.000 0.974 138 E CA 0.928 57.325 56.400 -0.005 0.000 0.810 138 E CB -0.230 29.476 29.700 0.010 0.000 0.775 138 E HN 0.521 nan 8.360 nan 0.000 0.453 139 K N -1.079 119.246 120.400 -0.125 0.000 2.520 139 K HA 0.638 4.959 4.320 0.000 0.000 0.256 139 K C -0.446 176.005 176.600 -0.248 0.000 1.033 139 K CA -0.637 55.456 56.287 -0.325 0.000 1.007 139 K CB 1.109 33.082 32.500 -0.878 0.000 1.330 139 K HN 0.269 nan 8.250 nan 0.000 0.507 140 L N 1.859 122.920 121.223 -0.270 0.000 2.377 140 L HA 0.365 4.705 4.340 0.000 0.000 0.270 140 L C -1.299 175.635 176.870 0.106 0.000 0.991 140 L CA -0.486 54.353 54.840 -0.002 0.000 0.851 140 L CB 0.563 42.664 42.059 0.069 0.000 1.218 140 L HN 0.508 nan 8.230 nan 0.000 0.420 141 Y N 3.415 123.853 120.300 0.229 0.000 2.528 141 Y HA 0.439 4.989 4.550 0.000 0.000 0.335 141 Y C 0.075 176.156 175.900 0.301 0.000 1.093 141 Y CA -1.065 57.146 58.100 0.184 0.000 1.134 141 Y CB 2.466 40.983 38.460 0.097 0.000 1.253 141 Y HN 0.514 nan 8.280 nan 0.000 0.478 142 N N 0.192 119.040 118.700 0.248 0.000 2.371 142 N HA 0.415 5.155 4.740 0.000 0.000 0.280 142 N C -2.313 173.070 175.510 -0.211 0.000 1.084 142 N CA -0.371 52.731 53.050 0.086 0.000 0.892 142 N CB 2.096 40.636 38.487 0.088 0.000 1.653 142 N HN 0.292 nan 8.380 nan 0.000 0.480 143 V N 5.190 124.930 119.914 -0.289 0.000 2.289 143 V HA 0.264 4.384 4.120 0.000 0.000 0.272 143 V C 0.902 176.909 176.094 -0.145 0.000 1.026 143 V CA -0.452 61.628 62.300 -0.367 0.000 0.807 143 V CB 0.540 31.954 31.823 -0.682 0.000 1.044 143 V HN 0.644 nan 8.190 nan 0.000 0.443 144 I N 0.443 120.957 120.570 -0.093 0.000 3.976 144 I HA 0.376 4.546 4.170 0.000 0.000 0.337 144 I C 1.068 177.192 176.117 0.012 0.000 1.359 144 I CA 0.480 61.765 61.300 -0.025 0.000 1.098 144 I CB 0.715 38.694 38.000 -0.035 0.000 1.027 144 I HN 0.477 nan 8.210 nan 0.000 0.394 145 S N 1.172 116.887 115.700 0.025 0.000 2.846 145 S HA 0.346 4.816 4.470 0.000 0.000 0.249 145 S C 0.192 174.875 174.600 0.138 0.000 1.028 145 S CA -0.558 57.727 58.200 0.140 0.000 1.043 145 S CB 0.007 63.225 63.200 0.030 0.000 0.990 145 S HN 0.464 nan 8.310 nan 0.000 0.564 146 L N 3.156 124.440 121.223 0.102 0.000 2.433 146 L HA 0.426 4.766 4.340 0.000 0.000 0.284 146 L C 0.074 176.959 176.870 0.024 0.000 1.120 146 L CA 0.119 54.985 54.840 0.044 0.000 0.879 146 L CB 0.345 42.449 42.059 0.075 0.000 1.232 146 L HN 0.150 nan 8.230 nan 0.000 0.454 147 E N 5.640 125.682 120.200 -0.264 0.000 1.993 147 E HA 0.024 4.374 4.350 0.000 0.000 0.271 147 E C 0.150 176.562 176.600 -0.313 0.000 1.008 147 E CA -0.499 55.545 56.400 -0.593 0.000 0.814 147 E CB 0.502 29.659 29.700 -0.905 0.000 1.098 147 E HN 0.663 nan 8.360 nan 0.000 0.407 148 F N 2.123 122.010 119.950 -0.104 0.000 2.797 148 F HA 0.170 4.698 4.527 0.000 0.000 0.302 148 F C 1.539 177.395 175.800 0.093 0.000 1.130 148 F CA -0.385 57.605 58.000 -0.017 0.000 1.387 148 F CB -0.179 38.816 39.000 -0.009 0.000 1.107 148 F HN 0.169 nan 8.300 nan 0.000 0.577 149 S N 0.673 116.176 115.700 -0.327 0.000 2.448 149 S HA -0.316 4.154 4.470 0.000 0.000 0.247 149 S C 1.491 176.148 174.600 0.095 0.000 1.033 149 S CA 2.082 60.216 58.200 -0.110 0.000 1.003 149 S CB -0.711 62.433 63.200 -0.093 0.000 0.786 149 S HN 0.628 nan 8.310 nan 0.000 0.495 150 H N 1.416 120.478 119.070 -0.013 0.000 2.299 150 H HA 0.035 4.591 4.556 0.000 0.000 0.302 150 H C 1.738 177.099 175.328 0.055 0.000 1.078 150 H CA 1.245 57.310 56.048 0.029 0.000 1.323 150 H CB -1.224 28.551 29.762 0.023 0.000 1.381 150 H HN 0.484 nan 8.280 nan 0.000 0.498 151 T N -1.634 113.068 114.554 0.247 0.000 2.898 151 T HA 0.340 4.690 4.350 0.000 0.000 0.301 151 T C 1.903 176.692 174.700 0.149 0.000 1.049 151 T CA 0.157 62.364 62.100 0.177 0.000 1.095 151 T CB 1.250 70.220 68.868 0.171 0.000 0.976 151 T HN 0.558 nan 8.240 nan 0.000 0.539 152 R N 1.266 121.824 120.500 0.096 0.000 2.165 152 R HA -0.146 4.194 4.340 0.000 0.000 0.254 152 R C 2.498 178.834 176.300 0.059 0.000 1.153 152 R CA 2.388 58.527 56.100 0.065 0.000 0.971 152 R CB -2.001 28.330 30.300 0.051 0.000 0.878 152 R HN 0.880 nan 8.270 nan 0.000 0.449 153 L N 0.129 121.386 121.223 0.056 0.000 2.230 153 L HA -0.356 3.984 4.340 0.000 0.000 0.217 153 L C 2.774 179.659 176.870 0.026 0.000 1.090 153 L CA 2.437 57.254 54.840 -0.040 0.000 0.771 153 L CB -0.319 41.621 42.059 -0.199 0.000 0.892 153 L HN 0.758 nan 8.230 nan 0.000 0.438 154 E N 0.273 120.572 120.200 0.165 0.000 2.048 154 E HA -0.276 4.074 4.350 0.000 0.000 0.202 154 E C 0.971 177.591 176.600 0.033 0.000 1.021 154 E CA 1.742 58.224 56.400 0.138 0.000 0.825 154 E CB -0.037 29.710 29.700 0.079 0.000 0.756 154 E HN 0.522 nan 8.360 nan 0.000 0.454 155 N N 0.093 118.794 118.700 0.002 0.000 2.542 155 N HA -0.017 4.723 4.740 0.000 0.000 0.234 155 N C 0.610 176.090 175.510 -0.050 0.000 1.257 155 N CA 0.466 53.499 53.050 -0.028 0.000 0.883 155 N CB 0.507 38.979 38.487 -0.024 0.000 1.197 155 N HN 0.399 nan 8.380 nan 0.000 0.488 156 M N -1.127 118.425 119.600 -0.080 0.000 2.163 156 M HA 0.138 4.618 4.480 0.000 0.000 0.356 156 M C -1.120 175.052 176.300 -0.212 0.000 0.863 156 M CA 0.283 55.497 55.300 -0.143 0.000 1.113 156 M CB 1.088 33.582 32.600 -0.177 0.000 2.038 156 M HN -0.300 nan 8.290 nan 0.000 0.691 157 V N 2.204 122.020 119.914 -0.163 0.000 2.462 157 V HA 0.459 4.579 4.120 0.000 0.000 0.288 157 V C -1.087 174.992 176.094 -0.026 0.000 1.020 157 V CA -0.487 61.721 62.300 -0.155 0.000 0.857 157 V CB 1.717 33.375 31.823 -0.274 0.000 1.013 157 V HN 0.252 nan 8.190 nan 0.000 0.431 158 Q N 4.145 123.912 119.800 -0.056 0.000 2.337 158 Q HA 0.511 4.851 4.340 0.000 0.000 0.270 158 Q C -0.202 175.682 176.000 -0.195 0.000 1.043 158 Q CA -0.825 54.922 55.803 -0.094 0.000 0.794 158 Q CB 2.928 31.598 28.738 -0.114 0.000 1.281 158 Q HN 0.887 nan 8.270 nan 0.000 0.446 159 R N 2.265 122.525 120.500 -0.399 0.000 2.774 159 R HA 0.330 4.670 4.340 0.000 0.000 0.269 159 R C -2.250 173.701 176.300 -0.581 0.000 1.068 159 R CA -1.347 54.198 56.100 -0.926 0.000 1.180 159 R CB -0.475 28.928 30.300 -1.496 0.000 1.077 159 R HN 0.231 nan 8.270 nan 0.000 0.513 160 P HA -0.059 nan 4.420 nan 0.000 0.263 160 P C 0.212 177.374 177.300 -0.230 0.000 1.195 160 P CA 0.194 63.115 63.100 -0.299 0.000 0.762 160 P CB 0.968 32.547 31.700 -0.201 0.000 0.799 161 S N 2.224 117.829 115.700 -0.158 0.000 2.407 161 S HA -0.206 4.264 4.470 0.000 0.000 0.235 161 S C 1.784 176.366 174.600 -0.030 0.000 1.036 161 S CA 1.960 60.084 58.200 -0.127 0.000 1.013 161 S CB -1.621 61.545 63.200 -0.057 0.000 0.820 161 S HN 0.501 nan 8.310 nan 0.000 0.476 162 T N 2.239 116.782 114.554 -0.019 0.000 2.759 162 T HA -0.053 4.297 4.350 0.000 0.000 0.269 162 T C 1.812 176.437 174.700 -0.123 0.000 1.042 162 T CA 1.439 63.493 62.100 -0.077 0.000 1.140 162 T CB -0.531 68.000 68.868 -0.563 0.000 0.864 162 T HN 0.342 nan 8.240 nan 0.000 0.455 163 V N 1.423 121.211 119.914 -0.211 0.000 2.759 163 V HA -0.088 4.032 4.120 0.000 0.000 0.256 163 V C 1.854 177.758 176.094 -0.316 0.000 1.080 163 V CA 1.419 63.468 62.300 -0.419 0.000 1.101 163 V CB -0.510 30.986 31.823 -0.544 0.000 0.698 163 V HN 0.393 nan 8.190 nan 0.000 0.477 164 D N -0.827 119.434 120.400 -0.232 0.000 2.347 164 D HA 0.032 4.672 4.640 0.000 0.000 0.213 164 D C 1.703 177.881 176.300 -0.202 0.000 0.985 164 D CA 0.586 54.449 54.000 -0.229 0.000 0.879 164 D CB -0.002 40.618 40.800 -0.300 0.000 0.919 164 D HN 0.392 nan 8.370 nan 0.000 0.526 165 F N 0.370 120.269 119.950 -0.085 0.000 2.219 165 F HA 0.137 4.664 4.527 0.000 0.000 0.294 165 F C 2.006 177.831 175.800 0.041 0.000 1.086 165 F CA 0.544 58.532 58.000 -0.021 0.000 1.330 165 F CB -0.084 38.879 39.000 -0.063 0.000 1.047 165 F HN -0.021 nan 8.300 nan 0.000 0.495 166 I N -2.525 118.168 120.570 0.205 0.000 3.883 166 I HA 0.177 4.347 4.170 0.000 0.000 0.326 166 I C -0.089 176.208 176.117 0.299 0.000 1.283 166 I CA -0.164 61.298 61.300 0.270 0.000 1.161 166 I CB -0.548 37.585 38.000 0.221 0.000 1.012 166 I HN -0.124 nan 8.210 nan 0.000 0.421 167 D N 0.954 121.455 120.400 0.169 0.000 2.417 167 D HA -0.065 4.576 4.640 0.000 0.000 0.250 167 D C 0.526 177.096 176.300 0.450 0.000 1.166 167 D CA -0.135 54.019 54.000 0.258 0.000 0.881 167 D CB 0.503 41.386 40.800 0.138 0.000 1.164 167 D HN 0.201 nan 8.370 nan 0.000 0.467 168 W N 3.276 124.736 121.300 0.266 0.000 2.721 168 W HA -0.028 4.632 4.660 0.000 0.000 0.245 168 W C 1.492 178.172 176.519 0.268 0.000 1.276 168 W CA 0.077 57.569 57.345 0.245 0.000 1.342 168 W CB -0.514 29.074 29.460 0.214 0.000 1.135 168 W HN 0.357 nan 8.180 nan 0.000 0.654 169 V N -0.624 119.569 119.914 0.464 0.000 2.403 169 V HA -0.154 3.966 4.120 0.000 0.000 0.239 169 V C 1.905 178.162 176.094 0.272 0.000 1.041 169 V CA 1.708 64.231 62.300 0.373 0.000 1.051 169 V CB -0.757 31.274 31.823 0.346 0.000 0.704 169 V HN -0.172 nan 8.190 nan 0.000 0.472 170 D N 0.953 121.476 120.400 0.205 0.000 2.117 170 D HA -0.124 4.516 4.640 0.000 0.000 0.197 170 D C 1.869 178.250 176.300 0.134 0.000 0.987 170 D CA 1.289 55.362 54.000 0.122 0.000 0.829 170 D CB -0.317 40.521 40.800 0.062 0.000 0.961 170 D HN 0.417 nan 8.370 nan 0.000 0.460 171 N N -0.707 118.098 118.700 0.175 0.000 2.405 171 N HA 0.028 4.768 4.740 0.000 0.000 0.175 171 N C 1.428 177.017 175.510 0.132 0.000 1.051 171 N CA 0.340 53.488 53.050 0.163 0.000 0.899 171 N CB 0.274 38.873 38.487 0.187 0.000 1.000 171 N HN 0.127 nan 8.380 nan 0.000 0.451 172 M N -0.717 118.973 119.600 0.151 0.000 2.738 172 M HA 0.162 4.642 4.480 0.000 0.000 0.256 172 M C 0.200 176.526 176.300 0.043 0.000 1.253 172 M CA 0.138 55.479 55.300 0.069 0.000 1.223 172 M CB 0.089 32.671 32.600 -0.030 0.000 1.263 172 M HN 0.094 nan 8.290 nan 0.000 0.521 173 W N 4.856 126.092 121.300 -0.106 0.000 2.223 173 W HA 0.136 4.796 4.660 0.000 0.000 0.334 173 W C -2.095 174.256 176.519 -0.280 0.000 1.334 173 W CA -1.142 56.019 57.345 -0.307 0.000 1.246 173 W CB 0.159 29.535 29.460 -0.140 0.000 1.184 173 W HN 0.062 nan 8.180 nan 0.000 0.563 174 P HA -0.049 nan 4.420 nan 0.000 0.260 174 P C 0.330 177.590 177.300 -0.067 0.000 1.185 174 P CA 0.650 63.605 63.100 -0.241 0.000 0.763 174 P CB 0.554 32.132 31.700 -0.203 0.000 0.776 175 R N 2.827 123.343 120.500 0.027 0.000 2.113 175 R HA -0.204 4.136 4.340 0.000 0.000 0.244 175 R C 2.351 178.636 176.300 -0.024 0.000 1.142 175 R CA 2.021 58.133 56.100 0.019 0.000 0.953 175 R CB -1.312 29.005 30.300 0.028 0.000 0.860 175 R HN 0.699 nan 8.270 nan 0.000 0.438 176 H N 0.577 119.625 119.070 -0.036 0.000 2.566 176 H HA -0.076 4.480 4.556 0.000 0.000 0.285 176 H C 0.782 176.092 175.328 -0.030 0.000 1.041 176 H CA 0.880 56.892 56.048 -0.061 0.000 1.207 176 H CB -0.270 29.427 29.762 -0.108 0.000 1.353 176 H HN 0.274 nan 8.280 nan 0.000 0.604 177 L N 0.273 121.291 121.223 -0.341 0.000 2.791 177 L HA 0.371 4.711 4.340 0.000 0.000 0.239 177 L C 0.823 177.653 176.870 -0.067 0.000 1.203 177 L CA 0.122 54.873 54.840 -0.149 0.000 1.002 177 L CB 0.002 42.069 42.059 0.014 0.000 1.295 177 L HN 0.397 nan 8.230 nan 0.000 0.504 192 Q N 0.324 120.221 119.800 0.162 0.000 2.330 192 Q HA 0.377 4.717 4.340 0.000 0.000 0.290 192 Q C -1.723 174.224 176.000 -0.090 0.000 0.805 192 Q CA -0.535 55.276 55.803 0.015 0.000 1.054 192 Q CB 0.548 29.338 28.738 0.086 0.000 1.367 192 Q HN 0.909 nan 8.270 nan 0.000 0.387 193 Y N -1.797 118.334 120.300 -0.281 0.000 2.237 193 Y HA 0.353 4.903 4.550 0.000 0.000 0.316 193 Y C -3.094 172.655 175.900 -0.253 0.000 1.236 193 Y CA -1.857 55.846 58.100 -0.662 0.000 1.257 193 Y CB 0.954 39.146 38.460 -0.446 0.000 1.272 193 Y HN -0.054 nan 8.280 nan 0.000 0.394 194 P HA -0.054 nan 4.420 nan 0.000 0.212 194 P C 0.072 177.030 177.300 -0.570 0.000 1.069 194 P CA 0.950 63.822 63.100 -0.379 0.000 1.331 194 P CB -0.564 31.021 31.700 -0.192 0.000 1.513 195 K N 2.343 122.205 120.400 -0.897 0.000 2.021 195 K HA 0.267 4.587 4.320 0.000 0.000 0.238 195 K C 0.774 177.184 176.600 -0.318 0.000 1.149 195 K CA 0.147 55.935 56.287 -0.833 0.000 1.105 195 K CB -0.889 31.149 32.500 -0.770 0.000 1.246 195 K HN 0.478 nan 8.250 nan 0.000 0.307 196 V N -1.186 118.651 119.914 -0.128 0.000 3.187 196 V HA 0.194 4.314 4.120 0.000 0.000 0.402 196 V C 0.930 177.223 176.094 0.333 0.000 1.457 196 V CA -0.213 62.152 62.300 0.108 0.000 1.409 196 V CB -0.447 31.516 31.823 0.233 0.000 1.218 196 V HN 0.588 nan 8.190 nan 0.000 0.595 197 Q N 1.233 121.142 119.800 0.181 0.000 2.063 197 Q HA 0.287 4.627 4.340 0.000 0.000 0.194 197 Q C 0.274 176.463 176.000 0.314 0.000 0.974 197 Q CA 0.805 56.798 55.803 0.316 0.000 0.827 197 Q CB 0.315 29.209 28.738 0.259 0.000 0.902 197 Q HN 0.619 nan 8.270 nan 0.000 0.462 198 K N 0.532 120.918 120.400 -0.023 0.000 2.172 198 K HA 0.377 4.697 4.320 0.000 0.000 0.276 198 K C -1.371 174.915 176.600 -0.524 0.000 1.013 198 K CA -0.157 56.001 56.287 -0.214 0.000 0.913 198 K CB 1.010 33.132 32.500 -0.630 0.000 1.055 198 K HN -0.012 nan 8.250 nan 0.000 0.461 199 Y N 0.063 120.270 120.300 -0.155 0.000 2.512 199 Y HA 0.332 4.882 4.550 0.000 0.000 0.348 199 Y C -0.591 175.610 175.900 0.503 0.000 0.990 199 Y CA -0.939 57.204 58.100 0.071 0.000 1.033 199 Y CB 1.954 40.416 38.460 0.004 0.000 1.259 199 Y HN 0.559 nan 8.280 nan 0.000 0.461 200 C N 5.587 125.286 119.300 0.664 0.000 2.321 200 C HA 0.641 5.101 4.460 0.000 0.000 0.323 200 C C -1.401 173.705 174.990 0.192 0.000 1.191 200 C CA -0.803 58.540 59.018 0.540 0.000 1.455 200 C CB -1.315 26.744 27.740 0.532 0.000 2.083 200 C HN 0.608 nan 8.230 nan 0.000 0.442 201 L N 6.716 127.957 121.223 0.030 0.000 2.292 201 L HA 0.554 4.894 4.340 0.000 0.000 0.284 201 L C 0.055 176.914 176.870 -0.019 0.000 1.065 201 L CA 0.267 55.099 54.840 -0.013 0.000 0.806 201 L CB 1.135 43.152 42.059 -0.071 0.000 1.175 201 L HN 0.747 nan 8.230 nan 0.000 0.431 202 M N 2.959 122.595 119.600 0.059 0.000 2.090 202 M HA 0.322 4.802 4.480 0.000 0.000 0.277 202 M C -0.597 175.937 176.300 0.390 0.000 0.935 202 M CA 0.009 55.427 55.300 0.196 0.000 0.966 202 M CB 2.009 34.748 32.600 0.231 0.000 1.635 202 M HN 0.453 nan 8.290 nan 0.000 0.446 203 S N 1.498 117.435 115.700 0.395 0.000 2.568 203 S HA 0.727 5.197 4.470 0.000 0.000 0.302 203 S C -0.686 174.108 174.600 0.323 0.000 1.082 203 S CA -0.752 57.661 58.200 0.355 0.000 1.009 203 S CB 2.655 65.961 63.200 0.176 0.000 1.069 203 S HN 0.443 nan 8.310 nan 0.000 0.500 204 V N 3.061 123.100 119.914 0.208 0.000 2.435 204 V HA 0.415 4.535 4.120 0.000 0.000 0.290 204 V C 0.506 176.565 176.094 -0.058 0.000 1.030 204 V CA -0.883 61.403 62.300 -0.023 0.000 0.881 204 V CB 1.495 33.312 31.823 -0.009 0.000 0.983 204 V HN 0.827 nan 8.190 nan 0.000 0.445 205 R N 3.368 123.793 120.500 -0.125 0.000 2.504 205 R HA 0.056 4.396 4.340 0.000 0.000 0.302 205 R C 1.105 177.347 176.300 -0.097 0.000 0.893 205 R CA 1.535 57.556 56.100 -0.132 0.000 1.138 205 R CB -0.421 29.820 30.300 -0.100 0.000 0.880 205 R HN 1.189 nan 8.270 nan 0.000 0.415 206 G N 2.697 111.399 108.800 -0.163 0.000 2.316 206 G HA2 -0.288 3.672 3.960 0.000 0.000 0.203 206 G HA3 -0.288 3.672 3.960 0.000 0.000 0.203 206 G C 0.262 175.198 174.900 0.060 0.000 0.999 206 G CA -0.116 44.986 45.100 0.004 0.000 0.649 206 G HN 0.918 nan 8.290 nan 0.000 0.489 207 C N -0.086 119.218 119.300 0.007 0.000 2.605 207 C HA 0.801 5.261 4.460 0.000 0.000 0.404 207 C C 0.057 175.160 174.990 0.188 0.000 1.284 207 C CA -1.097 57.990 59.018 0.115 0.000 2.199 207 C CB 0.162 27.971 27.740 0.116 0.000 2.647 207 C HN 1.052 nan 8.230 nan 0.000 0.604 208 Y N 0.837 121.221 120.300 0.141 0.000 2.354 208 Y HA 0.511 5.061 4.550 0.000 0.000 0.330 208 Y C -0.426 175.554 175.900 0.134 0.000 1.011 208 Y CA -0.396 57.828 58.100 0.207 0.000 1.099 208 Y CB 1.570 40.206 38.460 0.293 0.000 1.179 208 Y HN 0.880 nan 8.280 nan 0.000 0.442 209 T N 6.315 120.537 114.554 -0.554 0.000 2.743 209 T HA 0.157 4.508 4.350 0.000 0.000 0.292 209 T C -0.541 173.595 174.700 -0.941 0.000 0.972 209 T CA -0.406 61.382 62.100 -0.520 0.000 0.967 209 T CB 0.454 69.186 68.868 -0.226 0.000 0.926 209 T HN 0.655 nan 8.240 nan 0.000 0.459 210 D N 1.337 121.279 120.400 -0.763 0.000 2.335 210 D HA 0.080 4.720 4.640 0.000 0.000 0.236 210 D C -0.064 176.168 176.300 -0.113 0.000 1.297 210 D CA -0.394 53.387 54.000 -0.365 0.000 0.906 210 D CB 0.361 41.307 40.800 0.244 0.000 1.164 210 D HN 0.339 nan 8.370 nan 0.000 0.469 211 F N 1.666 121.677 119.950 0.102 0.000 2.608 211 F HA 0.133 4.660 4.527 0.000 0.000 0.380 211 F C 1.045 176.961 175.800 0.193 0.000 1.083 211 F CA 0.816 58.792 58.000 -0.039 0.000 1.266 211 F CB 0.181 38.959 39.000 -0.371 0.000 1.076 211 F HN 0.267 nan 8.300 nan 0.000 0.574 212 H N 0.134 119.216 119.070 0.020 0.000 2.981 212 H HA 0.664 5.220 4.556 0.000 0.000 0.327 212 H C -1.978 173.228 175.328 -0.203 0.000 1.342 212 H CA -1.188 54.882 56.048 0.036 0.000 1.123 212 H CB 1.022 30.768 29.762 -0.025 0.000 1.851 212 H HN 0.304 nan 8.280 nan 0.000 0.531 213 V N 2.378 122.314 119.914 0.035 0.000 2.409 213 V HA 0.128 4.248 4.120 0.000 0.000 0.291 213 V C -0.281 175.986 176.094 0.287 0.000 1.020 213 V CA -0.673 61.651 62.300 0.040 0.000 0.848 213 V CB 1.350 33.178 31.823 0.008 0.000 0.990 213 V HN 0.718 nan 8.190 nan 0.000 0.430 214 D N 3.575 124.204 120.400 0.382 0.000 2.406 214 D HA 0.027 4.667 4.640 0.000 0.000 0.234 214 D C 0.295 176.846 176.300 0.419 0.000 1.196 214 D CA 0.330 54.592 54.000 0.436 0.000 0.881 214 D CB 0.418 41.465 40.800 0.410 0.000 1.205 214 D HN 0.507 nan 8.370 nan 0.000 0.453 215 F N -1.829 118.201 119.950 0.133 0.000 2.563 215 F HA 0.330 4.857 4.527 0.000 0.000 0.363 215 F C 1.457 177.341 175.800 0.141 0.000 1.123 215 F CA -0.488 57.588 58.000 0.127 0.000 1.307 215 F CB 0.252 39.342 39.000 0.150 0.000 1.115 215 F HN 0.472 nan 8.300 nan 0.000 0.592 216 G N 1.731 110.518 108.800 -0.021 0.000 2.203 216 G HA2 -0.038 3.922 3.960 0.000 0.000 0.263 216 G HA3 -0.038 3.922 3.960 0.000 0.000 0.263 216 G C 0.891 175.688 174.900 -0.171 0.000 1.012 216 G CA 0.368 45.326 45.100 -0.237 0.000 0.749 216 G HN 2.407 nan 8.290 nan 0.000 0.512 217 G N -1.113 107.659 108.800 -0.045 0.000 2.305 217 G HA2 0.043 4.003 3.960 0.000 0.000 0.287 217 G HA3 0.043 4.003 3.960 0.000 0.000 0.287 217 G C 0.662 175.505 174.900 -0.095 0.000 1.036 217 G CA 1.311 46.395 45.100 -0.027 0.000 0.887 217 G HN 2.229 nan 8.290 nan 0.000 0.505 218 T N -1.537 112.946 114.554 -0.118 0.000 2.849 218 T HA 0.689 5.039 4.350 0.000 0.000 0.284 218 T C 0.795 175.394 174.700 -0.170 0.000 1.004 218 T CA 0.090 62.084 62.100 -0.177 0.000 1.021 218 T CB 1.866 70.652 68.868 -0.136 0.000 1.013 218 T HN 0.361 nan 8.240 nan 0.000 0.527 219 S N -0.250 115.223 115.700 -0.379 0.000 2.738 219 S HA 0.771 5.241 4.470 0.000 0.000 0.284 219 S C -0.432 173.815 174.600 -0.588 0.000 1.146 219 S CA -0.796 57.100 58.200 -0.506 0.000 0.997 219 S CB 1.495 64.260 63.200 -0.725 0.000 1.081 219 S HN 0.979 nan 8.310 nan 0.000 0.553 220 V N 1.189 120.838 119.914 -0.442 0.000 3.000 220 V HA 0.679 4.799 4.120 0.000 0.000 0.300 220 V C -2.302 173.847 176.094 0.092 0.000 1.251 220 V CA -0.815 61.405 62.300 -0.133 0.000 0.972 220 V CB 1.605 33.399 31.823 -0.048 0.000 1.065 220 V HN 1.006 nan 8.190 nan 0.000 0.431 221 W N 6.642 128.077 121.300 0.225 0.000 2.570 221 W HA 0.817 5.478 4.660 0.000 0.000 0.337 221 W C -2.193 174.542 176.519 0.360 0.000 1.067 221 W CA -1.393 56.118 57.345 0.277 0.000 1.229 221 W CB 1.209 30.897 29.460 0.379 0.000 1.355 221 W HN 0.707 nan 8.180 nan 0.000 0.555 222 Y N 3.757 124.067 120.300 0.016 0.000 2.354 222 Y HA 0.286 4.836 4.550 0.000 0.000 0.330 222 Y C -1.137 174.906 175.900 0.239 0.000 1.011 222 Y CA -1.029 57.062 58.100 -0.014 0.000 1.099 222 Y CB 1.476 40.005 38.460 0.114 0.000 1.179 222 Y HN 0.671 nan 8.280 nan 0.000 0.442 223 H N 5.189 124.360 119.070 0.170 0.000 2.762 223 H HA 0.458 5.015 4.556 0.000 0.000 0.310 223 H C -1.254 174.200 175.328 0.211 0.000 1.004 223 H CA -0.629 55.607 56.048 0.313 0.000 1.267 223 H CB 0.521 30.534 29.762 0.417 0.000 1.437 223 H HN 0.562 nan 8.280 nan 0.000 0.498 224 I N 5.118 125.680 120.570 -0.014 0.000 2.389 224 I HA -0.029 4.142 4.170 0.000 0.000 0.295 224 I C 1.690 177.866 176.117 0.099 0.000 1.117 224 I CA 0.553 61.886 61.300 0.054 0.000 1.317 224 I CB 0.081 38.112 38.000 0.050 0.000 1.431 224 I HN 0.794 nan 8.210 nan 0.000 0.521 225 H N 5.479 124.590 119.070 0.068 0.000 2.284 225 H HA -0.035 4.521 4.556 0.000 0.000 0.304 225 H C 0.475 175.849 175.328 0.077 0.000 1.069 225 H CA 0.916 57.050 56.048 0.142 0.000 1.327 225 H CB 0.673 30.474 29.762 0.066 0.000 1.387 225 H HN 0.712 nan 8.280 nan 0.000 0.498 226 Q N -0.529 119.288 119.800 0.029 0.000 2.304 226 Q HA 0.496 4.836 4.340 0.000 0.000 0.270 226 Q C -0.152 175.860 176.000 0.020 0.000 1.035 226 Q CA -0.297 55.491 55.803 -0.024 0.000 0.781 226 Q CB 2.914 31.636 28.738 -0.027 0.000 1.261 226 Q HN 0.504 nan 8.270 nan 0.000 0.444 227 G N 1.121 109.922 108.800 0.000 0.000 2.501 227 G HA2 0.352 4.312 3.960 0.000 0.000 0.213 227 G HA3 0.352 4.312 3.960 0.000 0.000 0.213 227 G C -0.219 174.673 174.900 -0.014 0.000 1.158 227 G CA -0.178 44.927 45.100 0.008 0.000 1.079 227 G HN 1.685 nan 8.290 nan 0.000 0.586 228 G N -0.947 107.857 108.800 0.007 0.000 2.579 228 G HA2 0.699 4.659 3.960 0.000 0.000 0.292 228 G HA3 0.699 4.659 3.960 0.000 0.000 0.292 228 G C -1.649 173.271 174.900 0.034 0.000 1.484 228 G CA 0.261 45.359 45.100 -0.003 0.000 0.813 228 G HN 0.758 nan 8.290 nan 0.000 0.515 229 K N -0.414 120.024 120.400 0.063 0.000 2.469 229 K HA 0.734 5.054 4.320 0.000 0.000 0.254 229 K C -0.934 175.693 176.600 0.045 0.000 0.939 229 K CA -0.582 55.746 56.287 0.069 0.000 0.812 229 K CB 2.858 35.477 32.500 0.198 0.000 1.301 229 K HN 0.404 nan 8.250 nan 0.000 0.433 230 V N 3.992 123.884 119.914 -0.036 0.000 2.417 230 V HA 0.530 4.650 4.120 0.000 0.000 0.291 230 V C -0.961 174.959 176.094 -0.291 0.000 1.024 230 V CA -0.640 61.575 62.300 -0.140 0.000 0.861 230 V CB 0.826 32.528 31.823 -0.201 0.000 0.985 230 V HN 0.564 nan 8.190 nan 0.000 0.436 231 F N 2.720 122.474 119.950 -0.328 0.000 2.538 231 F HA 0.596 5.123 4.527 0.000 0.000 0.325 231 F C -0.243 175.419 175.800 -0.230 0.000 1.066 231 F CA -0.735 57.162 58.000 -0.170 0.000 0.946 231 F CB 2.027 40.964 39.000 -0.105 0.000 1.199 231 F HN 0.379 nan 8.300 nan 0.000 0.473 232 W N 5.315 126.764 121.300 0.248 0.000 2.424 232 W HA 0.497 5.157 4.660 0.000 0.000 0.318 232 W C -1.362 175.400 176.519 0.405 0.000 1.016 232 W CA -0.700 56.799 57.345 0.256 0.000 1.268 232 W CB 1.499 31.080 29.460 0.202 0.000 1.297 232 W HN 0.177 nan 8.180 nan 0.000 0.428 233 L N 5.412 126.990 121.223 0.591 0.000 2.289 233 L HA 0.566 4.906 4.340 0.000 0.000 0.285 233 L C 0.001 177.181 176.870 0.517 0.000 1.049 233 L CA -0.661 54.540 54.840 0.601 0.000 0.804 233 L CB 1.268 43.666 42.059 0.565 0.000 1.195 233 L HN 0.201 nan 8.230 nan 0.000 0.428 234 I N 4.944 125.687 120.570 0.288 0.000 2.466 234 I HA 0.356 4.526 4.170 0.000 0.000 0.289 234 I C -2.301 173.354 176.117 -0.770 0.000 1.026 234 I CA -2.024 59.176 61.300 -0.165 0.000 1.078 234 I CB 2.858 40.703 38.000 -0.258 0.000 1.249 234 I HN 0.348 nan 8.210 nan 0.000 0.429 235 P HA 0.176 nan 4.420 nan 0.000 0.275 235 P C -2.462 174.197 177.300 -1.068 0.000 1.227 235 P CA -1.720 60.253 63.100 -1.879 0.000 0.781 235 P CB 0.453 31.315 31.700 -1.396 0.000 0.906 236 P HA 0.029 nan 4.420 nan 0.000 0.249 236 P C 0.154 177.258 177.300 -0.327 0.000 1.686 236 P CA 0.121 62.895 63.100 -0.543 0.000 0.873 236 P CB -0.596 30.834 31.700 -0.450 0.000 1.828 237 T N 1.017 115.383 114.554 -0.313 0.000 2.926 237 T HA 0.198 4.548 4.350 0.000 0.000 0.307 237 T C 1.768 176.419 174.700 -0.081 0.000 1.059 237 T CA 0.308 62.316 62.100 -0.154 0.000 1.122 237 T CB 0.735 69.534 68.868 -0.114 0.000 0.972 237 T HN 0.116 nan 8.240 nan 0.000 0.545 238 A N 2.854 125.662 122.820 -0.019 0.000 1.958 238 A HA -0.224 4.097 4.320 0.000 0.000 0.221 238 A C 1.991 179.610 177.584 0.059 0.000 1.178 238 A CA 2.400 54.446 52.037 0.015 0.000 0.642 238 A CB -0.992 18.024 19.000 0.026 0.000 0.816 238 A HN 1.005 nan 8.150 nan 0.000 0.453 239 H N 0.512 119.551 119.070 -0.053 0.000 2.276 239 H HA -0.069 4.487 4.556 0.000 0.000 0.301 239 H C 1.977 177.265 175.328 -0.067 0.000 1.073 239 H CA 2.019 58.038 56.048 -0.049 0.000 1.311 239 H CB -0.339 29.395 29.762 -0.047 0.000 1.379 239 H HN 0.408 nan 8.280 nan 0.000 0.494 240 N N 0.532 119.102 118.700 -0.218 0.000 2.104 240 N HA -0.133 4.607 4.740 0.000 0.000 0.190 240 N C 2.236 177.637 175.510 -0.182 0.000 1.024 240 N CA 1.213 54.069 53.050 -0.325 0.000 0.853 240 N CB -0.473 37.806 38.487 -0.346 0.000 1.008 240 N HN 0.381 nan 8.380 nan 0.000 0.424 241 L N 0.913 122.073 121.223 -0.104 0.000 2.265 241 L HA -0.112 4.228 4.340 0.000 0.000 0.215 241 L C 2.240 179.154 176.870 0.074 0.000 1.117 241 L CA 0.901 55.752 54.840 0.017 0.000 0.782 241 L CB -0.196 41.869 42.059 0.009 0.000 0.914 241 L HN 0.129 nan 8.230 nan 0.000 0.441 242 E N 0.398 120.614 120.200 0.026 0.000 2.016 242 E HA -0.133 4.217 4.350 0.000 0.000 0.190 242 E C 2.364 178.979 176.600 0.024 0.000 0.985 242 E CA 0.951 57.376 56.400 0.042 0.000 0.802 242 E CB -0.251 29.496 29.700 0.079 0.000 0.762 242 E HN 0.410 nan 8.360 nan 0.000 0.448 243 L N 0.387 121.584 121.223 -0.044 0.000 2.051 243 L HA -0.260 4.080 4.340 0.000 0.000 0.214 243 L C 2.642 179.521 176.870 0.015 0.000 1.076 243 L CA 1.689 56.486 54.840 -0.071 0.000 0.758 243 L CB -0.676 41.240 42.059 -0.239 0.000 0.890 243 L HN 0.210 nan 8.230 nan 0.000 0.433 244 Y N 0.762 120.987 120.300 -0.125 0.000 2.224 244 Y HA -0.278 4.272 4.550 0.000 0.000 0.289 244 Y C 2.538 178.516 175.900 0.130 0.000 1.146 244 Y CA 1.952 60.031 58.100 -0.035 0.000 1.182 244 Y CB -0.228 38.178 38.460 -0.090 0.000 0.983 244 Y HN 0.212 nan 8.280 nan 0.000 0.524 245 E N -0.318 119.834 120.200 -0.080 0.000 2.028 245 E HA -0.188 4.163 4.350 0.000 0.000 0.190 245 E C 1.751 178.299 176.600 -0.087 0.000 0.984 245 E CA 1.035 57.320 56.400 -0.193 0.000 0.800 245 E CB -0.132 29.518 29.700 -0.083 0.000 0.758 245 E HN 0.493 nan 8.360 nan 0.000 0.448 246 N N 0.068 118.766 118.700 -0.003 0.000 2.430 246 N HA -0.189 4.552 4.740 0.000 0.000 0.186 246 N C 1.201 176.756 175.510 0.074 0.000 1.032 246 N CA 0.905 53.968 53.050 0.021 0.000 0.893 246 N CB -0.328 38.182 38.487 0.038 0.000 0.957 246 N HN 0.403 nan 8.380 nan 0.000 0.442 247 W N 1.199 122.423 121.300 -0.127 0.000 2.523 247 W HA 0.214 4.874 4.660 0.000 0.000 0.278 247 W C 1.679 178.120 176.519 -0.129 0.000 1.236 247 W CA 0.245 57.527 57.345 -0.104 0.000 1.306 247 W CB -0.241 29.169 29.460 -0.084 0.000 1.101 247 W HN -0.100 nan 8.180 nan 0.000 0.577 248 L N 0.329 121.455 121.223 -0.161 0.000 2.217 248 L HA -0.146 4.194 4.340 0.000 0.000 0.211 248 L C 2.155 178.855 176.870 -0.283 0.000 1.107 248 L CA 0.811 55.428 54.840 -0.373 0.000 0.783 248 L CB -0.587 41.245 42.059 -0.379 0.000 0.919 248 L HN 0.087 nan 8.230 nan 0.000 0.442 249 L N -0.756 120.359 121.223 -0.181 0.000 2.062 249 L HA -0.106 4.234 4.340 0.000 0.000 0.202 249 L C 2.659 179.454 176.870 -0.124 0.000 1.079 249 L CA 1.210 55.971 54.840 -0.132 0.000 0.755 249 L CB -0.763 41.247 42.059 -0.082 0.000 0.913 249 L HN 0.259 nan 8.230 nan 0.000 0.445 250 S N 0.083 115.728 115.700 -0.091 0.000 2.547 250 S HA -0.091 4.379 4.470 0.000 0.000 0.255 250 S C 1.445 175.976 174.600 -0.115 0.000 0.977 250 S CA 0.880 59.038 58.200 -0.070 0.000 0.960 250 S CB -0.499 62.692 63.200 -0.015 0.000 0.746 250 S HN 0.718 nan 8.310 nan 0.000 0.532 251 G N -0.450 108.229 108.800 -0.202 0.000 2.192 251 G HA2 -0.184 3.776 3.960 0.000 0.000 0.193 251 G HA3 -0.184 3.776 3.960 0.000 0.000 0.193 251 G C 0.450 175.121 174.900 -0.382 0.000 0.999 251 G CA -0.122 44.839 45.100 -0.232 0.000 0.659 251 G HN 1.184 nan 8.290 nan 0.000 0.503 252 S N -0.325 114.948 115.700 -0.712 0.000 3.473 252 S HA -0.360 4.111 4.470 0.000 0.000 0.339 252 S C 1.790 176.148 174.600 -0.403 0.000 1.148 252 S CA 2.012 59.492 58.200 -1.201 0.000 0.969 252 S CB -1.273 61.285 63.200 -1.069 0.000 0.936 252 S HN 1.005 nan 8.310 nan 0.000 0.530 253 Q N -0.570 119.123 119.800 -0.179 0.000 2.321 253 Q HA -0.425 3.915 4.340 0.000 0.000 0.223 253 Q C 1.984 178.049 176.000 0.108 0.000 1.087 253 Q CA 2.231 58.045 55.803 0.019 0.000 0.982 253 Q CB -0.977 27.826 28.738 0.110 0.000 1.093 253 Q HN 1.468 nan 8.270 nan 0.000 0.478 254 G N 0.258 109.214 108.800 0.259 0.000 2.176 254 G HA2 -0.348 3.612 3.960 0.000 0.000 0.253 254 G HA3 -0.348 3.612 3.960 0.000 0.000 0.253 254 G C 0.389 175.515 174.900 0.378 0.000 0.979 254 G CA 0.931 46.239 45.100 0.348 0.000 0.641 254 G HN 0.552 nan 8.290 nan 0.000 0.530 255 D N -0.268 120.327 120.400 0.326 0.000 2.355 255 D HA 0.248 4.888 4.640 0.000 0.000 0.206 255 D C 0.983 177.504 176.300 0.368 0.000 1.010 255 D CA 0.181 54.353 54.000 0.287 0.000 0.875 255 D CB 0.102 41.003 40.800 0.168 0.000 0.966 255 D HN 0.474 nan 8.370 nan 0.000 0.512 256 I N 0.742 121.544 120.570 0.387 0.000 2.404 256 I HA 0.261 4.431 4.170 0.000 0.000 0.293 256 I C -1.011 175.187 176.117 0.136 0.000 0.992 256 I CA -1.241 60.213 61.300 0.257 0.000 1.149 256 I CB 1.897 40.029 38.000 0.219 0.000 1.315 256 I HN -0.132 nan 8.210 nan 0.000 0.446 257 F N 6.628 126.388 119.950 -0.316 0.000 2.313 257 F HA 0.349 4.876 4.527 0.000 0.000 0.369 257 F C 0.905 176.401 175.800 -0.506 0.000 1.109 257 F CA -0.383 57.214 58.000 -0.673 0.000 1.132 257 F CB 0.761 39.196 39.000 -0.942 0.000 1.291 257 F HN 0.434 nan 8.300 nan 0.000 0.496 258 L N 4.660 125.246 121.223 -1.062 0.000 2.137 258 L HA -0.208 4.132 4.340 0.000 0.000 0.213 258 L C 2.277 178.413 176.870 -1.223 0.000 1.085 258 L CA 1.856 55.918 54.840 -1.296 0.000 0.760 258 L CB -0.503 40.432 42.059 -1.873 0.000 0.893 258 L HN 0.864 nan 8.230 nan 0.000 0.434 259 G N -1.073 106.771 108.800 -1.593 0.000 2.450 259 G HA2 -0.282 3.678 3.960 0.000 0.000 0.220 259 G HA3 -0.282 3.678 3.960 0.000 0.000 0.220 259 G C 1.072 175.935 174.900 -0.062 0.000 1.130 259 G CA 0.979 45.623 45.100 -0.761 0.000 0.760 259 G HN 0.388 nan 8.290 nan 0.000 0.557 260 D N -0.563 119.858 120.400 0.035 0.000 2.347 260 D HA 0.044 4.684 4.640 0.000 0.000 0.213 260 D C 2.371 178.648 176.300 -0.038 0.000 0.985 260 D CA 0.180 54.256 54.000 0.126 0.000 0.879 260 D CB 0.072 40.972 40.800 0.166 0.000 0.919 260 D HN 0.253 nan 8.370 nan 0.000 0.526 261 R N 0.519 120.904 120.500 -0.191 0.000 2.193 261 R HA 0.010 4.350 4.340 0.000 0.000 0.213 261 R C 0.744 176.931 176.300 -0.187 0.000 1.055 261 R CA 0.257 56.237 56.100 -0.200 0.000 0.995 261 R CB 0.298 30.410 30.300 -0.313 0.000 0.893 261 R HN 0.081 nan 8.270 nan 0.000 0.459 262 V N -1.381 118.410 119.914 -0.204 0.000 2.863 262 V HA 0.255 4.376 4.120 0.000 0.000 0.307 262 V C 1.184 177.258 176.094 -0.034 0.000 1.061 262 V CA -0.121 62.082 62.300 -0.161 0.000 1.024 262 V CB 1.819 33.519 31.823 -0.205 0.000 1.049 262 V HN 0.241 nan 8.190 nan 0.000 0.471 263 S N 1.034 116.739 115.700 0.009 0.000 2.368 263 S HA -0.076 4.394 4.470 0.000 0.000 0.225 263 S C 0.372 175.020 174.600 0.079 0.000 1.030 263 S CA 1.003 59.236 58.200 0.054 0.000 0.999 263 S CB -0.701 62.546 63.200 0.078 0.000 0.844 263 S HN 1.026 nan 8.310 nan 0.000 0.459 264 D N -0.346 120.130 120.400 0.127 0.000 2.990 264 D HA 0.490 5.130 4.640 0.000 0.000 0.227 264 D C -1.283 175.223 176.300 0.344 0.000 1.249 264 D CA -0.572 53.540 54.000 0.185 0.000 0.891 264 D CB 1.081 41.953 40.800 0.120 0.000 1.647 264 D HN 0.315 nan 8.370 nan 0.000 0.530 265 C N 1.690 121.218 119.300 0.380 0.000 2.698 265 C HA 0.642 5.102 4.460 0.000 0.000 0.309 265 C C -1.176 174.127 174.990 0.523 0.000 1.186 265 C CA -0.363 58.974 59.018 0.531 0.000 1.474 265 C CB 1.525 29.527 27.740 0.438 0.000 2.020 265 C HN 0.742 nan 8.230 nan 0.000 0.474 266 Q N 4.169 124.319 119.800 0.583 0.000 2.333 266 Q HA 0.464 4.804 4.340 0.000 0.000 0.265 266 Q C -0.604 175.584 176.000 0.314 0.000 0.989 266 Q CA -0.351 55.691 55.803 0.398 0.000 0.842 266 Q CB 0.948 29.897 28.738 0.352 0.000 1.262 266 Q HN 0.842 nan 8.270 nan 0.000 0.451 267 R N 4.245 124.859 120.500 0.191 0.000 2.229 267 R HA 0.397 4.737 4.340 0.000 0.000 0.328 267 R C -1.093 175.159 176.300 -0.080 0.000 1.009 267 R CA -0.373 55.650 56.100 -0.129 0.000 0.864 267 R CB 0.655 30.793 30.300 -0.272 0.000 1.085 267 R HN 0.645 nan 8.270 nan 0.000 0.453 268 I N 1.937 122.438 120.570 -0.115 0.000 2.957 268 I HA 0.336 4.506 4.170 0.000 0.000 0.310 268 I C -1.029 175.016 176.117 -0.119 0.000 1.063 268 I CA -0.987 60.257 61.300 -0.093 0.000 1.033 268 I CB 2.154 40.053 38.000 -0.169 0.000 1.230 268 I HN 0.676 nan 8.210 nan 0.000 0.447 269 E N 5.788 125.950 120.200 -0.063 0.000 2.191 269 E HA 0.486 4.836 4.350 0.000 0.000 0.263 269 E C -1.847 174.744 176.600 -0.015 0.000 0.881 269 E CA -0.576 55.800 56.400 -0.040 0.000 0.757 269 E CB 1.140 30.830 29.700 -0.016 0.000 1.147 269 E HN 0.606 nan 8.360 nan 0.000 0.414 270 L N 4.863 126.062 121.223 -0.040 0.000 2.282 270 L HA 0.455 4.795 4.340 0.000 0.000 0.288 270 L C 0.249 176.993 176.870 -0.211 0.000 1.033 270 L CA -0.623 54.182 54.840 -0.059 0.000 0.807 270 L CB 1.204 43.254 42.059 -0.014 0.000 1.209 270 L HN 0.493 nan 8.230 nan 0.000 0.423 271 K N 1.794 121.801 120.400 -0.655 0.000 2.419 271 K HA 0.313 4.633 4.320 0.000 0.000 0.246 271 K C -0.373 175.946 176.600 -0.467 0.000 1.037 271 K CA -0.863 55.057 56.287 -0.611 0.000 0.982 271 K CB 0.936 32.943 32.500 -0.822 0.000 1.283 271 K HN 0.456 nan 8.250 nan 0.000 0.500 272 Q N 0.124 119.756 119.800 -0.279 0.000 2.289 272 Q HA 0.130 4.470 4.340 0.000 0.000 0.273 272 Q C 0.374 176.318 176.000 -0.094 0.000 1.029 272 Q CA 1.059 56.780 55.803 -0.135 0.000 0.896 272 Q CB 0.247 28.939 28.738 -0.077 0.000 1.182 272 Q HN 0.817 nan 8.270 nan 0.000 0.385 273 G N 3.083 111.864 108.800 -0.032 0.000 2.284 273 G HA2 -0.286 3.674 3.960 0.000 0.000 0.216 273 G HA3 -0.286 3.674 3.960 0.000 0.000 0.216 273 G C -0.215 174.755 174.900 0.117 0.000 1.009 273 G CA -0.155 45.004 45.100 0.099 0.000 0.625 273 G HN 0.691 nan 8.290 nan 0.000 0.501 274 Y N 1.721 121.971 120.300 -0.083 0.000 2.480 274 Y HA 0.401 4.951 4.550 0.000 0.000 0.338 274 Y C 0.873 176.736 175.900 -0.062 0.000 1.220 274 Y CA 0.457 58.547 58.100 -0.016 0.000 1.430 274 Y CB 0.803 39.253 38.460 -0.016 0.000 1.311 274 Y HN 0.065 nan 8.280 nan 0.000 0.575 275 T N 4.667 119.422 114.554 0.336 0.000 2.807 275 T HA 0.324 4.674 4.350 0.000 0.000 0.279 275 T C -1.280 173.696 174.700 0.461 0.000 0.993 275 T CA -0.542 61.847 62.100 0.481 0.000 0.970 275 T CB 0.626 69.855 68.868 0.601 0.000 0.950 275 T HN 0.449 nan 8.240 nan 0.000 0.441 276 F N 3.510 123.591 119.950 0.218 0.000 2.477 276 F HA 0.628 5.155 4.527 0.000 0.000 0.335 276 F C -0.873 174.926 175.800 -0.001 0.000 1.130 276 F CA -0.920 57.058 58.000 -0.037 0.000 0.948 276 F CB 0.977 39.836 39.000 -0.235 0.000 1.154 276 F HN 0.219 nan 8.300 nan 0.000 0.439 277 V N 7.708 127.441 119.914 -0.303 0.000 2.347 277 V HA 0.337 4.458 4.120 0.000 0.000 0.280 277 V C 0.066 175.694 176.094 -0.776 0.000 1.021 277 V CA -0.554 61.535 62.300 -0.353 0.000 0.847 277 V CB 1.453 33.203 31.823 -0.122 0.000 0.990 277 V HN 0.555 nan 8.190 nan 0.000 0.444 278 I N 8.334 128.436 120.570 -0.780 0.000 2.312 278 I HA 0.377 4.547 4.170 0.000 0.000 0.290 278 I C -2.153 173.683 176.117 -0.469 0.000 1.008 278 I CA -1.946 58.857 61.300 -0.828 0.000 1.226 278 I CB 2.131 39.620 38.000 -0.851 0.000 1.371 278 I HN 0.405 nan 8.210 nan 0.000 0.468 279 P HA 0.044 nan 4.420 nan 0.000 0.278 279 P C -0.131 177.197 177.300 0.046 0.000 1.238 279 P CA -0.296 62.722 63.100 -0.137 0.000 0.794 279 P CB 1.234 32.882 31.700 -0.087 0.000 0.955 280 S N 1.487 117.222 115.700 0.060 0.000 2.642 280 S HA 0.173 4.643 4.470 0.000 0.000 0.308 280 S C 1.496 176.176 174.600 0.134 0.000 1.255 280 S CA 1.323 59.559 58.200 0.060 0.000 1.057 280 S CB -1.428 61.773 63.200 0.003 0.000 0.785 280 S HN 0.937 nan 8.310 nan 0.000 0.500 281 G N 4.170 113.025 108.800 0.092 0.000 2.258 281 G HA2 -0.261 3.699 3.960 0.000 0.000 0.233 281 G HA3 -0.261 3.699 3.960 0.000 0.000 0.233 281 G C -0.047 174.823 174.900 -0.050 0.000 1.006 281 G CA 0.014 45.124 45.100 0.017 0.000 0.620 281 G HN 0.726 nan 8.290 nan 0.000 0.511 282 W N 1.540 122.778 121.300 -0.105 0.000 2.264 282 W HA 0.552 5.212 4.660 0.000 0.000 0.331 282 W C 0.958 177.457 176.519 -0.032 0.000 1.364 282 W CA -0.048 57.231 57.345 -0.109 0.000 1.253 282 W CB 0.194 29.570 29.460 -0.141 0.000 1.215 282 W HN 0.180 nan 8.180 nan 0.000 0.561 283 I N 6.707 127.242 120.570 -0.060 0.000 2.301 283 I HA 0.151 4.321 4.170 0.000 0.000 0.292 283 I C 0.446 176.660 176.117 0.162 0.000 1.046 283 I CA -0.513 60.678 61.300 -0.181 0.000 1.282 283 I CB 0.060 37.758 38.000 -0.504 0.000 1.409 283 I HN 0.384 nan 8.210 nan 0.000 0.484 284 H N 4.711 123.781 119.070 0.000 0.000 2.907 284 H HA 0.925 5.482 4.556 0.000 0.000 0.361 284 H C -1.397 173.780 175.328 -0.253 0.000 1.194 284 H CA -1.553 54.562 56.048 0.112 0.000 1.152 284 H CB 1.769 31.655 29.762 0.207 0.000 1.867 284 H HN 0.547 nan 8.280 nan 0.000 0.561 285 A N 0.874 123.485 122.820 -0.349 0.000 2.475 285 A HA 0.617 4.938 4.320 0.000 0.000 0.301 285 A C -1.212 176.297 177.584 -0.125 0.000 1.059 285 A CA -0.611 51.054 52.037 -0.619 0.000 0.710 285 A CB 1.778 19.842 19.000 -1.560 0.000 1.288 285 A HN 0.432 nan 8.150 nan 0.000 0.408 286 V N 1.228 121.026 119.914 -0.194 0.000 2.735 286 V HA 0.614 4.734 4.120 0.000 0.000 0.310 286 V C -1.125 175.056 176.094 0.146 0.000 1.061 286 V CA -0.572 61.598 62.300 -0.216 0.000 0.913 286 V CB 1.690 33.197 31.823 -0.527 0.000 1.005 286 V HN 0.929 nan 8.190 nan 0.000 0.428 287 Y N 1.551 121.905 120.300 0.090 0.000 2.442 287 Y HA 0.641 5.191 4.550 0.000 0.000 0.344 287 Y C -0.143 175.799 175.900 0.070 0.000 0.976 287 Y CA -0.388 57.852 58.100 0.233 0.000 1.040 287 Y CB 2.312 41.033 38.460 0.435 0.000 1.228 287 Y HN 0.640 nan 8.280 nan 0.000 0.451 288 T N 8.903 123.066 114.554 -0.652 0.000 2.781 288 T HA 0.219 4.570 4.350 0.000 0.000 0.305 288 T C -2.105 172.139 174.700 -0.761 0.000 1.001 288 T CA -1.348 60.459 62.100 -0.488 0.000 0.950 288 T CB 1.179 69.920 68.868 -0.212 0.000 0.955 288 T HN 0.547 nan 8.240 nan 0.000 0.471 289 P HA 0.005 nan 4.420 nan 0.000 0.222 289 P C 0.445 177.708 177.300 -0.061 0.000 1.153 289 P CA 0.638 63.692 63.100 -0.077 0.000 0.798 289 P CB 0.191 31.978 31.700 0.145 0.000 0.796 290 T N -3.631 110.876 114.554 -0.078 0.000 2.894 290 T HA 0.334 4.684 4.350 0.000 0.000 0.309 290 T C -1.115 173.556 174.700 -0.048 0.000 1.208 290 T CA -0.880 61.188 62.100 -0.055 0.000 1.016 290 T CB 0.789 69.643 68.868 -0.023 0.000 1.192 290 T HN -0.319 nan 8.240 nan 0.000 0.491 291 D N 2.664 123.020 120.400 -0.074 0.000 2.502 291 D HA 0.367 5.007 4.640 0.000 0.000 0.249 291 D C 0.668 177.051 176.300 0.137 0.000 1.188 291 D CA 0.932 54.895 54.000 -0.060 0.000 0.890 291 D CB 0.352 40.971 40.800 -0.303 0.000 1.140 291 D HN 0.804 nan 8.370 nan 0.000 0.505 292 T N -0.168 114.522 114.554 0.227 0.000 2.916 292 T HA 0.579 4.930 4.350 0.000 0.000 0.292 292 T C -0.782 174.027 174.700 0.183 0.000 1.055 292 T CA -1.168 61.044 62.100 0.186 0.000 1.009 292 T CB 1.487 70.421 68.868 0.110 0.000 1.118 292 T HN 0.203 nan 8.240 nan 0.000 0.497 293 L N 2.598 123.857 121.223 0.061 0.000 2.372 293 L HA 0.702 5.042 4.340 0.000 0.000 0.274 293 L C -1.428 175.334 176.870 -0.180 0.000 0.988 293 L CA -0.699 54.090 54.840 -0.084 0.000 0.833 293 L CB 1.185 43.195 42.059 -0.081 0.000 1.236 293 L HN 0.726 nan 8.230 nan 0.000 0.410 294 V N 5.520 125.260 119.914 -0.291 0.000 2.769 294 V HA 0.549 4.670 4.120 0.000 0.000 0.312 294 V C -0.724 175.101 176.094 -0.447 0.000 1.061 294 V CA -0.507 61.594 62.300 -0.331 0.000 0.931 294 V CB 2.448 34.052 31.823 -0.365 0.000 1.010 294 V HN 0.560 nan 8.190 nan 0.000 0.433 295 F N 1.802 121.704 119.950 -0.079 0.000 2.499 295 F HA 0.782 5.309 4.527 0.000 0.000 0.333 295 F C 0.610 176.234 175.800 -0.294 0.000 1.138 295 F CA -0.401 57.576 58.000 -0.038 0.000 0.945 295 F CB 2.262 41.307 39.000 0.075 0.000 1.181 295 F HN 0.709 nan 8.300 nan 0.000 0.435 296 G N 1.253 109.839 108.800 -0.357 0.000 2.749 296 G HA2 0.733 4.693 3.960 0.000 0.000 0.300 296 G HA3 0.733 4.693 3.960 0.000 0.000 0.300 296 G C -1.431 172.837 174.900 -1.053 0.000 1.352 296 G CA -0.715 43.580 45.100 -1.341 0.000 0.789 296 G HN 0.864 nan 8.290 nan 0.000 0.509 297 G N -0.988 107.301 108.800 -0.851 0.000 2.667 297 G HA2 0.512 4.472 3.960 0.000 0.000 0.294 297 G HA3 0.512 4.472 3.960 0.000 0.000 0.294 297 G C -1.623 173.516 174.900 0.399 0.000 1.467 297 G CA -0.870 44.330 45.100 0.167 0.000 0.852 297 G HN 0.621 nan 8.290 nan 0.000 0.521 298 N N 0.144 119.101 118.700 0.428 0.000 2.426 298 N HA 0.679 5.419 4.740 0.000 0.000 0.275 298 N C -0.968 174.822 175.510 0.466 0.000 1.019 298 N CA -0.437 52.818 53.050 0.340 0.000 0.941 298 N CB 1.600 40.339 38.487 0.420 0.000 1.123 298 N HN 0.480 nan 8.380 nan 0.000 0.486 299 F N 0.001 120.135 119.950 0.306 0.000 2.620 299 F HA 0.680 5.208 4.527 0.000 0.000 0.320 299 F C -1.445 174.417 175.800 0.104 0.000 1.069 299 F CA -1.182 56.972 58.000 0.257 0.000 0.953 299 F CB 1.080 40.247 39.000 0.278 0.000 1.322 299 F HN 0.089 nan 8.300 nan 0.000 0.479 300 L N 2.779 124.162 121.223 0.267 0.000 2.346 300 L HA 0.567 4.907 4.340 0.000 0.000 0.274 300 L C -0.462 176.240 176.870 -0.280 0.000 1.007 300 L CA -0.828 53.877 54.840 -0.225 0.000 0.818 300 L CB 1.999 43.733 42.059 -0.543 0.000 1.284 300 L HN 0.900 nan 8.230 nan 0.000 0.424 301 H N -0.396 118.280 119.070 -0.656 0.000 2.931 301 H HA 0.407 4.963 4.556 0.000 0.000 0.331 301 H C -0.554 174.554 175.328 -0.366 0.000 1.273 301 H CA -0.926 54.904 56.048 -0.363 0.000 1.171 301 H CB 1.578 31.465 29.762 0.208 0.000 1.898 301 H HN 0.385 nan 8.280 nan 0.000 0.562 302 S N -0.245 115.609 115.700 0.258 0.000 2.575 302 S HA 0.088 4.558 4.470 0.000 0.000 0.215 302 S C 0.757 175.169 174.600 -0.315 0.000 0.966 302 S CA -0.040 58.240 58.200 0.133 0.000 0.911 302 S CB -0.250 63.151 63.200 0.335 0.000 0.780 302 S HN 0.415 nan 8.310 nan 0.000 0.514 303 F N 1.417 121.445 119.950 0.131 0.000 2.765 303 F HA 0.343 4.870 4.527 0.000 0.000 0.302 303 F C 1.290 177.021 175.800 -0.114 0.000 1.111 303 F CA -0.055 57.989 58.000 0.073 0.000 1.359 303 F CB 0.060 39.124 39.000 0.108 0.000 1.097 303 F HN 0.087 nan 8.300 nan 0.000 0.577 304 N N 0.090 118.631 118.700 -0.266 0.000 2.628 304 N HA 0.253 4.993 4.740 0.000 0.000 0.299 304 N C 0.953 176.313 175.510 -0.250 0.000 1.834 304 N CA 0.133 53.073 53.050 -0.183 0.000 0.871 304 N CB -0.101 38.331 38.487 -0.092 0.000 1.377 304 N HN 0.110 nan 8.380 nan 0.000 0.493 305 I N 0.923 121.375 120.570 -0.197 0.000 2.202 305 I HA -0.061 4.109 4.170 0.000 0.000 0.242 305 I C -0.578 175.503 176.117 -0.059 0.000 1.091 305 I CA 0.920 62.134 61.300 -0.144 0.000 1.368 305 I CB -0.816 37.157 38.000 -0.045 0.000 1.058 305 I HN 0.175 nan 8.210 nan 0.000 0.410 306 P HA -0.235 nan 4.420 nan 0.000 0.216 306 P C 1.727 179.038 177.300 0.018 0.000 1.150 306 P CA 1.731 64.837 63.100 0.011 0.000 0.843 306 P CB -0.104 31.612 31.700 0.026 0.000 0.787 307 M N 0.076 119.679 119.600 0.004 0.000 2.132 307 M HA -0.121 4.359 4.480 0.000 0.000 0.263 307 M C 2.297 178.602 176.300 0.009 0.000 1.065 307 M CA 1.775 57.080 55.300 0.009 0.000 1.122 307 M CB -1.350 31.255 32.600 0.008 0.000 1.365 307 M HN -0.178 nan 8.290 nan 0.000 0.411 308 Q N -0.266 119.515 119.800 -0.031 0.000 2.061 308 Q HA -0.187 4.153 4.340 0.000 0.000 0.204 308 Q C 2.091 178.155 176.000 0.107 0.000 0.984 308 Q CA 2.099 57.895 55.803 -0.012 0.000 0.846 308 Q CB -0.462 28.201 28.738 -0.126 0.000 0.902 308 Q HN 0.519 nan 8.270 nan 0.000 0.421 309 L N 0.381 121.679 121.223 0.126 0.000 2.093 309 L HA -0.169 4.171 4.340 0.000 0.000 0.208 309 L C 2.441 179.412 176.870 0.168 0.000 1.085 309 L CA 0.981 55.940 54.840 0.199 0.000 0.755 309 L CB -0.354 41.798 42.059 0.155 0.000 0.904 309 L HN 0.156 nan 8.230 nan 0.000 0.435 310 K N 0.622 121.085 120.400 0.104 0.000 2.152 310 K HA -0.165 4.156 4.320 0.000 0.000 0.206 310 K C 1.957 178.614 176.600 0.094 0.000 1.048 310 K CA 1.306 57.645 56.287 0.087 0.000 0.933 310 K CB -0.009 32.523 32.500 0.055 0.000 0.721 310 K HN 0.293 nan 8.250 nan 0.000 0.447 311 I N -0.683 119.944 120.570 0.095 0.000 2.852 311 I HA -0.173 3.998 4.170 0.000 0.000 0.264 311 I C 1.737 177.898 176.117 0.073 0.000 1.179 311 I CA 0.337 61.690 61.300 0.087 0.000 1.480 311 I CB -0.071 37.971 38.000 0.071 0.000 1.111 311 I HN 0.148 nan 8.210 nan 0.000 0.441 312 Y N 2.300 122.557 120.300 -0.072 0.000 2.181 312 Y HA -0.223 4.327 4.550 0.000 0.000 0.288 312 Y C 2.380 178.261 175.900 -0.032 0.000 1.146 312 Y CA 1.599 59.609 58.100 -0.151 0.000 1.164 312 Y CB -0.227 38.104 38.460 -0.216 0.000 0.982 312 Y HN 0.203 nan 8.280 nan 0.000 0.515 313 N N 0.146 118.942 118.700 0.161 0.000 2.289 313 N HA -0.161 4.579 4.740 0.000 0.000 0.184 313 N C 1.878 177.405 175.510 0.028 0.000 1.016 313 N CA 1.528 54.643 53.050 0.107 0.000 0.872 313 N CB -0.264 38.299 38.487 0.126 0.000 0.973 313 N HN 0.439 nan 8.380 nan 0.000 0.433 314 I N 1.245 121.826 120.570 0.019 0.000 2.333 314 I HA -0.150 4.020 4.170 0.000 0.000 0.246 314 I C 1.819 177.902 176.117 -0.057 0.000 1.106 314 I CA 0.880 62.178 61.300 -0.003 0.000 1.411 314 I CB -0.105 37.923 38.000 0.047 0.000 1.082 314 I HN 0.079 nan 8.210 nan 0.000 0.420 315 E N 0.713 120.855 120.200 -0.097 0.000 2.204 315 E HA -0.205 4.145 4.350 0.000 0.000 0.195 315 E C 1.523 178.016 176.600 -0.179 0.000 0.990 315 E CA 0.966 57.269 56.400 -0.163 0.000 0.821 315 E CB 0.020 29.557 29.700 -0.273 0.000 0.750 315 E HN 0.473 nan 8.360 nan 0.000 0.477 316 D N 0.604 120.906 120.400 -0.164 0.000 2.085 316 D HA -0.079 4.562 4.640 0.000 0.000 0.199 316 D C 1.998 178.271 176.300 -0.046 0.000 0.981 316 D CA 0.844 54.789 54.000 -0.092 0.000 0.834 316 D CB -0.099 40.695 40.800 -0.009 0.000 0.992 316 D HN 0.098 nan 8.370 nan 0.000 0.457 317 R N 0.218 120.699 120.500 -0.031 0.000 2.127 317 R HA -0.053 4.287 4.340 0.000 0.000 0.238 317 R C 1.756 178.026 176.300 -0.049 0.000 1.134 317 R CA 1.036 57.121 56.100 -0.026 0.000 0.975 317 R CB -0.361 29.927 30.300 -0.019 0.000 0.865 317 R HN 0.050 nan 8.270 nan 0.000 0.447 318 T N 0.765 115.276 114.554 -0.073 0.000 3.317 318 T HA 0.092 4.442 4.350 0.000 0.000 0.250 318 T C -0.133 174.516 174.700 -0.085 0.000 1.106 318 T CA -0.144 61.898 62.100 -0.096 0.000 0.986 318 T CB -0.118 68.671 68.868 -0.130 0.000 1.010 318 T HN 0.179 nan 8.240 nan 0.000 0.560 319 R N 0.879 121.341 120.500 -0.063 0.000 2.955 319 R HA -0.121 4.219 4.340 0.000 0.000 0.239 319 R C -0.447 175.822 176.300 -0.051 0.000 0.848 319 R CA -0.059 56.013 56.100 -0.048 0.000 0.586 319 R CB -2.210 28.069 30.300 -0.036 0.000 1.098 319 R HN 0.225 nan 8.270 nan 0.000 0.499 320 V N 2.592 122.468 119.914 -0.063 0.000 2.614 320 V HA 0.184 4.304 4.120 0.000 0.000 0.291 320 V C -1.070 175.033 176.094 0.014 0.000 1.049 320 V CA -1.278 60.995 62.300 -0.045 0.000 1.038 320 V CB 0.941 32.728 31.823 -0.061 0.000 0.980 320 V HN 0.314 nan 8.190 nan 0.000 0.481 321 P HA 0.042 nan 4.420 nan 0.000 0.263 321 P C 0.135 177.518 177.300 0.139 0.000 1.195 321 P CA -0.049 63.135 63.100 0.139 0.000 0.762 321 P CB 0.360 32.219 31.700 0.265 0.000 0.799 322 N N 2.796 121.533 118.700 0.061 0.000 2.724 322 N HA -0.112 4.628 4.740 0.000 0.000 0.198 322 N C 1.031 176.531 175.510 -0.017 0.000 1.301 322 N CA 0.802 53.872 53.050 0.033 0.000 0.942 322 N CB -0.126 38.380 38.487 0.033 0.000 1.033 322 N HN 0.584 nan 8.380 nan 0.000 0.447 323 K N -0.217 120.150 120.400 -0.056 0.000 2.121 323 K HA 0.096 4.416 4.320 0.000 0.000 0.203 323 K C 0.771 177.143 176.600 -0.379 0.000 1.041 323 K CA 0.700 56.798 56.287 -0.315 0.000 0.969 323 K CB -0.082 32.042 32.500 -0.626 0.000 0.799 323 K HN 0.045 nan 8.250 nan 0.000 0.456 324 F N 1.925 121.849 119.950 -0.043 0.000 2.693 324 F HA 0.158 4.685 4.527 0.000 0.000 0.303 324 F C 0.618 176.466 175.800 0.081 0.000 1.143 324 F CA -0.267 57.708 58.000 -0.042 0.000 1.389 324 F CB -0.204 38.745 39.000 -0.084 0.000 1.060 324 F HN -0.259 nan 8.300 nan 0.000 0.535 325 R N 0.013 120.631 120.500 0.197 0.000 2.531 325 R HA 0.098 4.438 4.340 0.000 0.000 0.273 325 R C -0.628 175.856 176.300 0.306 0.000 1.070 325 R CA -0.816 55.407 56.100 0.205 0.000 1.112 325 R CB 0.270 30.624 30.300 0.090 0.000 1.049 325 R HN 0.181 nan 8.270 nan 0.000 0.508 326 Y N 4.428 124.847 120.300 0.199 0.000 2.544 326 Y HA 0.044 4.594 4.550 0.000 0.000 0.330 326 Y C -1.478 174.474 175.900 0.087 0.000 1.136 326 Y CA -1.269 56.889 58.100 0.096 0.000 1.417 326 Y CB 0.485 38.882 38.460 -0.105 0.000 1.229 326 Y HN 0.356 nan 8.280 nan 0.000 0.532 327 P HA -0.021 nan 4.420 nan 0.000 0.265 327 P C -0.810 176.321 177.300 -0.281 0.000 1.222 327 P CA 0.446 63.231 63.100 -0.526 0.000 0.767 327 P CB -0.310 30.939 31.700 -0.752 0.000 0.801 328 F N 0.252 120.355 119.950 0.256 0.000 3.040 328 F HA -0.276 4.251 4.527 0.000 0.000 0.298 328 F C 1.138 177.220 175.800 0.469 0.000 0.948 328 F CA -0.131 58.088 58.000 0.365 0.000 1.022 328 F CB -2.747 36.458 39.000 0.341 0.000 1.023 328 F HN 0.284 nan 8.300 nan 0.000 0.742 329 Y N 0.226 120.738 120.300 0.355 0.000 2.060 329 Y HA -0.250 4.300 4.550 0.000 0.000 0.276 329 Y C 2.340 178.308 175.900 0.114 0.000 1.127 329 Y CA 2.311 60.480 58.100 0.116 0.000 1.104 329 Y CB -0.858 37.382 38.460 -0.367 0.000 0.983 329 Y HN 0.355 nan 8.280 nan 0.000 0.483 330 Y N 0.074 120.484 120.300 0.182 0.000 2.465 330 Y HA -0.231 4.319 4.550 0.000 0.000 0.289 330 Y C 2.096 178.166 175.900 0.282 0.000 1.150 330 Y CA 0.860 59.023 58.100 0.105 0.000 1.293 330 Y CB -0.061 38.520 38.460 0.202 0.000 0.977 330 Y HN 0.267 nan 8.280 nan 0.000 0.556 331 E N -0.797 119.737 120.200 0.557 0.000 2.158 331 E HA -0.132 4.218 4.350 0.000 0.000 0.191 331 E C 2.071 179.013 176.600 0.570 0.000 0.982 331 E CA 0.600 57.338 56.400 0.563 0.000 0.823 331 E CB -0.109 29.976 29.700 0.640 0.000 0.766 331 E HN 0.344 nan 8.360 nan 0.000 0.468 332 M N -0.070 119.894 119.600 0.607 0.000 2.200 332 M HA -0.140 4.340 4.480 0.000 0.000 0.265 332 M C 1.956 178.313 176.300 0.094 0.000 1.066 332 M CA 0.909 56.530 55.300 0.535 0.000 1.127 332 M CB -0.474 32.437 32.600 0.519 0.000 1.379 332 M HN 0.302 nan 8.290 nan 0.000 0.420 333 C N -0.622 118.653 119.300 -0.040 0.000 2.393 333 C HA -0.218 4.242 4.460 0.000 0.000 0.276 333 C C 2.308 177.134 174.990 -0.274 0.000 1.215 333 C CA 0.746 59.596 59.018 -0.280 0.000 1.743 333 C CB -1.580 26.002 27.740 -0.264 0.000 2.044 333 C HN 0.661 nan 8.230 nan 0.000 0.464 334 W N -0.651 120.553 121.300 -0.161 0.000 2.342 334 W HA -0.127 4.533 4.660 0.000 0.000 0.297 334 W C 2.402 178.738 176.519 -0.304 0.000 1.213 334 W CA 1.156 58.344 57.345 -0.261 0.000 1.251 334 W CB -0.856 28.392 29.460 -0.354 0.000 1.136 334 W HN 0.398 nan 8.180 nan 0.000 0.526 335 Y N -0.729 119.559 120.300 -0.020 0.000 2.352 335 Y HA -0.195 4.355 4.550 0.000 0.000 0.292 335 Y C 2.305 178.112 175.900 -0.156 0.000 1.136 335 Y CA 1.000 59.023 58.100 -0.130 0.000 1.227 335 Y CB -0.824 37.503 38.460 -0.221 0.000 0.991 335 Y HN -0.263 nan 8.280 nan 0.000 0.545 336 V N 0.140 119.970 119.914 -0.140 0.000 2.261 336 V HA -0.313 3.807 4.120 0.000 0.000 0.246 336 V C 2.211 178.300 176.094 -0.008 0.000 1.047 336 V CA 1.762 63.903 62.300 -0.265 0.000 1.015 336 V CB -0.759 30.645 31.823 -0.699 0.000 0.642 336 V HN 0.378 nan 8.190 nan 0.000 0.446 337 L N -0.144 121.032 121.223 -0.078 0.000 1.989 337 L HA -0.193 4.147 4.340 0.000 0.000 0.211 337 L C 2.746 179.672 176.870 0.094 0.000 1.071 337 L CA 1.925 56.754 54.840 -0.018 0.000 0.749 337 L CB -0.776 41.206 42.059 -0.129 0.000 0.890 337 L HN 0.348 nan 8.230 nan 0.000 0.431 338 E N 0.340 120.586 120.200 0.078 0.000 2.204 338 E HA -0.204 4.146 4.350 0.000 0.000 0.195 338 E C 2.272 178.972 176.600 0.166 0.000 0.990 338 E CA 1.048 57.529 56.400 0.135 0.000 0.821 338 E CB 0.140 29.881 29.700 0.069 0.000 0.750 338 E HN 0.308 nan 8.360 nan 0.000 0.477 339 R N -0.637 119.936 120.500 0.121 0.000 2.075 339 R HA -0.068 4.272 4.340 0.000 0.000 0.226 339 R C 2.265 178.595 176.300 0.051 0.000 1.114 339 R CA 0.751 56.903 56.100 0.087 0.000 0.972 339 R CB -0.985 29.313 30.300 -0.003 0.000 0.869 339 R HN 0.311 nan 8.270 nan 0.000 0.437 340 Y N 0.814 121.129 120.300 0.025 0.000 2.114 340 Y HA -0.211 4.339 4.550 0.000 0.000 0.284 340 Y C 2.497 178.411 175.900 0.022 0.000 1.143 340 Y CA 1.499 59.601 58.100 0.003 0.000 1.135 340 Y CB -0.386 38.052 38.460 -0.037 0.000 0.980 340 Y HN -0.248 nan 8.280 nan 0.000 0.499 341 V N -1.141 118.903 119.914 0.217 0.000 2.594 341 V HA -0.298 3.823 4.120 0.000 0.000 0.253 341 V C 1.697 177.862 176.094 0.119 0.000 1.069 341 V CA 1.872 64.271 62.300 0.164 0.000 1.082 341 V CB -0.903 31.058 31.823 0.231 0.000 0.680 341 V HN 0.469 nan 8.190 nan 0.000 0.469 342 Y N -0.173 120.149 120.300 0.037 0.000 2.301 342 Y HA -0.090 4.460 4.550 0.000 0.000 0.295 342 Y C 2.475 178.359 175.900 -0.028 0.000 1.119 342 Y CA 1.317 59.416 58.100 -0.002 0.000 1.162 342 Y CB -0.336 38.128 38.460 0.006 0.000 1.046 342 Y HN 0.191 nan 8.280 nan 0.000 0.538 343 C N 0.345 119.616 119.300 -0.048 0.000 2.432 343 C HA -0.036 4.424 4.460 0.000 0.000 0.282 343 C C 2.506 177.388 174.990 -0.179 0.000 1.388 343 C CA 1.096 60.026 59.018 -0.147 0.000 1.777 343 C CB -1.324 26.332 27.740 -0.139 0.000 1.882 343 C HN 0.572 nan 8.230 nan 0.000 0.520 344 I N -0.821 119.673 120.570 -0.127 0.000 3.445 344 I HA -0.019 4.151 4.170 0.000 0.000 0.288 344 I C 2.144 178.192 176.117 -0.115 0.000 1.198 344 I CA 1.014 62.258 61.300 -0.094 0.000 1.417 344 I CB -0.377 37.612 38.000 -0.017 0.000 1.205 344 I HN 0.098 nan 8.210 nan 0.000 0.448 345 T N 0.174 114.654 114.554 -0.123 0.000 3.044 345 T HA 0.059 4.409 4.350 0.000 0.000 0.250 345 T C 0.978 175.557 174.700 -0.201 0.000 1.081 345 T CA 0.124 62.152 62.100 -0.119 0.000 1.040 345 T CB -0.068 68.764 68.868 -0.059 0.000 0.962 345 T HN 0.294 nan 8.240 nan 0.000 0.506 346 N N 1.607 120.077 118.700 -0.384 0.000 2.741 346 N HA -0.192 4.548 4.740 0.000 0.000 0.250 346 N C -0.078 175.226 175.510 -0.343 0.000 1.115 346 N CA 0.542 53.239 53.050 -0.588 0.000 0.724 346 N CB -0.742 37.546 38.487 -0.331 0.000 1.090 346 N HN 0.517 nan 8.380 nan 0.000 0.558 347 R N 0.575 120.959 120.500 -0.194 0.000 2.272 347 R HA 0.402 4.742 4.340 0.000 0.000 0.323 347 R C -0.374 175.976 176.300 0.083 0.000 1.002 347 R CA -0.388 55.673 56.100 -0.066 0.000 0.900 347 R CB 0.882 31.096 30.300 -0.143 0.000 1.151 347 R HN 0.153 nan 8.270 nan 0.000 0.507 348 S N 2.012 117.870 115.700 0.263 0.000 2.564 348 S HA 0.079 4.549 4.470 0.000 0.000 0.278 348 S C 0.105 174.638 174.600 -0.112 0.000 1.333 348 S CA -0.252 58.035 58.200 0.146 0.000 1.048 348 S CB 0.486 63.670 63.200 -0.026 0.000 0.900 348 S HN 0.807 nan 8.310 nan 0.000 0.505 349 H N 3.179 122.264 119.070 0.025 0.000 3.058 349 H HA 0.366 4.922 4.556 0.000 0.000 0.266 349 H C 0.163 175.433 175.328 -0.096 0.000 1.135 349 H CA -0.107 55.928 56.048 -0.023 0.000 1.174 349 H CB 0.210 29.968 29.762 -0.008 0.000 1.581 349 H HN 0.425 nan 8.280 nan 0.000 0.553 350 L N 1.264 122.480 121.223 -0.012 0.000 2.482 350 L HA 0.148 4.488 4.340 0.000 0.000 0.242 350 L C 1.254 178.085 176.870 -0.064 0.000 1.210 350 L CA -0.332 54.443 54.840 -0.109 0.000 0.819 350 L CB 0.548 42.561 42.059 -0.077 0.000 1.203 350 L HN 0.124 nan 8.230 nan 0.000 0.495 351 T N -2.923 111.591 114.554 -0.066 0.000 2.788 351 T HA 0.172 4.522 4.350 0.000 0.000 0.280 351 T C 0.883 175.634 174.700 0.085 0.000 0.984 351 T CA -0.738 61.378 62.100 0.026 0.000 0.972 351 T CB 0.944 69.863 68.868 0.084 0.000 1.039 351 T HN 0.466 nan 8.240 nan 0.000 0.530 352 K N 0.763 121.198 120.400 0.058 0.000 2.032 352 K HA -0.176 4.144 4.320 0.000 0.000 0.209 352 K C 2.291 178.918 176.600 0.045 0.000 1.048 352 K CA 2.002 58.311 56.287 0.036 0.000 0.927 352 K CB -0.302 32.209 32.500 0.017 0.000 0.712 352 K HN 0.733 nan 8.250 nan 0.000 0.441 353 E N 0.491 120.735 120.200 0.073 0.000 2.048 353 E HA -0.218 4.132 4.350 0.000 0.000 0.202 353 E C 1.975 178.540 176.600 -0.058 0.000 1.021 353 E CA 1.768 58.169 56.400 0.002 0.000 0.825 353 E CB -0.395 29.320 29.700 0.026 0.000 0.756 353 E HN 0.214 nan 8.360 nan 0.000 0.454 354 F N 1.467 121.367 119.950 -0.083 0.000 2.216 354 F HA -0.141 4.386 4.527 0.000 0.000 0.300 354 F C 2.477 178.216 175.800 -0.102 0.000 1.085 354 F CA 1.171 59.122 58.000 -0.082 0.000 1.326 354 F CB -0.386 38.625 39.000 0.018 0.000 1.027 354 F HN 0.014 nan 8.300 nan 0.000 0.497 355 Q N 0.227 120.085 119.800 0.097 0.000 2.124 355 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 355 Q C 2.124 178.100 176.000 -0.040 0.000 0.977 355 Q CA 1.401 57.202 55.803 -0.003 0.000 0.850 355 Q CB -0.193 28.536 28.738 -0.014 0.000 0.901 355 Q HN 0.446 nan 8.270 nan 0.000 0.429 356 K N 0.527 120.893 120.400 -0.057 0.000 2.001 356 K HA -0.131 4.189 4.320 0.000 0.000 0.208 356 K C 2.001 178.529 176.600 -0.120 0.000 1.048 356 K CA 0.989 57.228 56.287 -0.081 0.000 0.932 356 K CB -0.023 32.422 32.500 -0.092 0.000 0.715 356 K HN 0.135 nan 8.250 nan 0.000 0.437 357 E N 0.820 120.896 120.200 -0.208 0.000 2.097 357 E HA -0.225 4.125 4.350 0.000 0.000 0.196 357 E C 2.163 178.674 176.600 -0.149 0.000 1.000 357 E CA 1.306 57.531 56.400 -0.292 0.000 0.804 357 E CB -0.339 28.936 29.700 -0.709 0.000 0.740 357 E HN 0.192 nan 8.360 nan 0.000 0.454 358 S N 0.326 115.977 115.700 -0.082 0.000 2.368 358 S HA -0.076 4.394 4.470 0.000 0.000 0.224 358 S C 2.144 176.728 174.600 -0.026 0.000 1.029 358 S CA 0.594 58.780 58.200 -0.023 0.000 0.988 358 S CB -0.124 63.068 63.200 -0.014 0.000 0.838 358 S HN 0.154 nan 8.310 nan 0.000 0.462 359 L N 1.577 122.779 121.223 -0.035 0.000 2.056 359 L HA -0.082 4.258 4.340 0.000 0.000 0.207 359 L C 2.901 179.753 176.870 -0.030 0.000 1.078 359 L CA 1.484 56.313 54.840 -0.019 0.000 0.749 359 L CB -0.628 41.422 42.059 -0.016 0.000 0.901 359 L HN 0.504 nan 8.230 nan 0.000 0.433 360 S N -0.532 115.137 115.700 -0.050 0.000 2.356 360 S HA -0.294 4.176 4.470 0.000 0.000 0.223 360 S C 2.013 176.581 174.600 -0.053 0.000 1.032 360 S CA 1.354 59.521 58.200 -0.055 0.000 1.005 360 S CB -0.557 62.599 63.200 -0.073 0.000 0.867 360 S HN 0.340 nan 8.310 nan 0.000 0.449 361 M N 1.833 121.400 119.600 -0.055 0.000 2.159 361 M HA -0.126 4.354 4.480 0.000 0.000 0.263 361 M C 1.135 177.397 176.300 -0.064 0.000 1.063 361 M CA 1.772 57.040 55.300 -0.054 0.000 1.110 361 M CB -0.371 32.206 32.600 -0.039 0.000 1.374 361 M HN 0.257 nan 8.290 nan 0.000 0.411 362 D N 0.244 120.612 120.400 -0.054 0.000 2.218 362 D HA -0.043 4.597 4.640 0.000 0.000 0.204 362 D C 0.541 176.797 176.300 -0.073 0.000 0.976 362 D CA 1.002 54.959 54.000 -0.071 0.000 0.853 362 D CB -0.071 40.717 40.800 -0.020 0.000 0.939 362 D HN 0.361 nan 8.370 nan 0.000 0.481 363 L N 1.541 122.732 121.223 -0.052 0.000 2.494 363 L HA 0.303 4.643 4.340 0.000 0.000 0.251 363 L C 0.132 176.971 176.870 -0.051 0.000 1.119 363 L CA -0.051 54.761 54.840 -0.046 0.000 1.026 363 L CB 0.339 42.380 42.059 -0.030 0.000 1.370 363 L HN -0.193 nan 8.230 nan 0.000 0.426 451 V N 0.731 120.585 119.914 -0.101 0.000 2.769 451 V HA 0.524 4.644 4.120 0.000 0.000 0.312 451 V C -1.134 174.817 176.094 -0.239 0.000 1.061 451 V CA -0.575 61.684 62.300 -0.069 0.000 0.931 451 V CB 1.832 33.630 31.823 -0.041 0.000 1.010 451 V HN 0.637 nan 8.190 nan 0.000 0.433 452 H N 4.663 123.752 119.070 0.032 0.000 2.860 452 H HA 0.474 5.030 4.556 0.000 0.000 0.312 452 H C -0.839 174.530 175.328 0.069 0.000 0.995 452 H CA -0.316 55.757 56.048 0.041 0.000 1.311 452 H CB 1.667 31.449 29.762 0.033 0.000 1.478 452 H HN 0.396 nan 8.280 nan 0.000 0.508 453 L N 2.240 123.532 121.223 0.116 0.000 2.421 453 L HA 0.245 4.585 4.340 0.000 0.000 0.263 453 L C 1.243 178.208 176.870 0.158 0.000 1.122 453 L CA -0.703 54.220 54.840 0.138 0.000 0.804 453 L CB 1.124 43.234 42.059 0.085 0.000 1.150 453 L HN 0.574 nan 8.230 nan 0.000 0.457 454 T N -3.403 111.272 114.554 0.202 0.000 2.828 454 T HA 0.054 4.404 4.350 0.000 0.000 0.290 454 T C 1.224 175.991 174.700 0.111 0.000 1.019 454 T CA -0.450 61.785 62.100 0.225 0.000 1.031 454 T CB 0.659 69.782 68.868 0.425 0.000 1.001 454 T HN 0.747 nan 8.240 nan 0.000 0.531 455 H N 0.302 119.309 119.070 -0.104 0.000 2.457 455 H HA -0.037 4.519 4.556 0.000 0.000 0.294 455 H C 1.585 176.846 175.328 -0.113 0.000 1.064 455 H CA 1.059 57.008 56.048 -0.165 0.000 1.330 455 H CB -0.811 28.783 29.762 -0.280 0.000 1.395 455 H HN 0.681 nan 8.280 nan 0.000 0.541 456 F N 1.929 121.538 119.950 -0.568 0.000 2.069 456 F HA -0.146 4.381 4.527 0.000 0.000 0.298 456 F C 2.684 178.355 175.800 -0.215 0.000 1.113 456 F CA 1.645 59.411 58.000 -0.390 0.000 1.214 456 F CB -0.049 38.862 39.000 -0.149 0.000 0.978 456 F HN 0.223 nan 8.300 nan 0.000 0.474 457 E N 0.341 120.536 120.200 -0.008 0.000 2.107 457 E HA -0.145 4.205 4.350 0.000 0.000 0.191 457 E C 2.256 178.754 176.600 -0.170 0.000 0.982 457 E CA 0.827 57.126 56.400 -0.168 0.000 0.809 457 E CB -0.250 29.332 29.700 -0.196 0.000 0.756 457 E HN 0.426 nan 8.360 nan 0.000 0.459 458 L N 1.353 122.519 121.223 -0.094 0.000 2.046 458 L HA -0.216 4.124 4.340 0.000 0.000 0.208 458 L C 2.651 179.473 176.870 -0.079 0.000 1.077 458 L CA 1.624 56.413 54.840 -0.084 0.000 0.747 458 L CB -0.505 41.536 42.059 -0.030 0.000 0.896 458 L HN 0.255 nan 8.230 nan 0.000 0.432 459 E N -0.473 119.694 120.200 -0.055 0.000 2.158 459 E HA -0.096 4.254 4.350 0.000 0.000 0.191 459 E C 2.182 178.750 176.600 -0.053 0.000 0.982 459 E CA 0.978 57.357 56.400 -0.036 0.000 0.823 459 E CB -0.464 29.236 29.700 -0.000 0.000 0.766 459 E HN 0.371 nan 8.360 nan 0.000 0.468 460 G N 2.238 110.996 108.800 -0.070 0.000 2.421 460 G HA2 -0.199 3.761 3.960 0.000 0.000 0.216 460 G HA3 -0.199 3.761 3.960 0.000 0.000 0.216 460 G C 1.676 176.502 174.900 -0.123 0.000 1.171 460 G CA 0.805 45.856 45.100 -0.081 0.000 0.775 460 G HN 0.126 nan 8.290 nan 0.000 0.543 461 L N -0.182 120.924 121.223 -0.195 0.000 2.012 461 L HA -0.113 4.227 4.340 0.000 0.000 0.210 461 L C 2.942 179.713 176.870 -0.166 0.000 1.073 461 L CA 1.493 56.190 54.840 -0.238 0.000 0.748 461 L CB -0.433 41.440 42.059 -0.310 0.000 0.891 461 L HN 0.171 nan 8.230 nan 0.000 0.431 462 R N -0.053 120.372 120.500 -0.125 0.000 2.119 462 R HA -0.207 4.133 4.340 0.000 0.000 0.246 462 R C 2.283 178.531 176.300 -0.087 0.000 1.146 462 R CA 2.182 58.226 56.100 -0.094 0.000 0.962 462 R CB -1.064 29.198 30.300 -0.064 0.000 0.863 462 R HN 0.394 nan 8.270 nan 0.000 0.442 463 C N -0.500 118.754 119.300 -0.076 0.000 2.453 463 C HA 0.016 4.476 4.460 0.000 0.000 0.277 463 C C 2.599 177.540 174.990 -0.081 0.000 1.262 463 C CA 0.622 59.606 59.018 -0.055 0.000 1.718 463 C CB -1.069 26.655 27.740 -0.027 0.000 2.031 463 C HN 0.509 nan 8.230 nan 0.000 0.480 464 L N 0.408 121.563 121.223 -0.114 0.000 2.042 464 L HA -0.167 4.173 4.340 0.000 0.000 0.210 464 L C 2.575 179.296 176.870 -0.249 0.000 1.076 464 L CA 1.288 56.022 54.840 -0.177 0.000 0.749 464 L CB -0.696 41.229 42.059 -0.224 0.000 0.893 464 L HN 0.234 nan 8.230 nan 0.000 0.432 465 V N -0.259 119.523 119.914 -0.220 0.000 2.295 465 V HA -0.303 3.817 4.120 0.000 0.000 0.246 465 V C 2.115 178.108 176.094 -0.168 0.000 1.049 465 V CA 2.022 64.192 62.300 -0.218 0.000 1.024 465 V CB -0.486 31.240 31.823 -0.161 0.000 0.648 465 V HN 0.443 nan 8.190 nan 0.000 0.447 466 D N -0.415 119.914 120.400 -0.118 0.000 2.117 466 D HA -0.146 4.494 4.640 0.000 0.000 0.198 466 D C 2.153 178.401 176.300 -0.088 0.000 0.982 466 D CA 1.142 55.092 54.000 -0.083 0.000 0.828 466 D CB -0.184 40.584 40.800 -0.052 0.000 0.967 466 D HN 0.241 nan 8.370 nan 0.000 0.464 467 K N 0.587 120.930 120.400 -0.094 0.000 1.985 467 K HA -0.090 4.230 4.320 0.000 0.000 0.210 467 K C 1.939 178.432 176.600 -0.179 0.000 1.047 467 K CA 0.683 56.918 56.287 -0.085 0.000 0.932 467 K CB -0.689 31.798 32.500 -0.022 0.000 0.716 467 K HN -0.038 nan 8.250 nan 0.000 0.439 468 L N 1.677 122.737 121.223 -0.271 0.000 2.081 468 L HA -0.139 4.201 4.340 0.000 0.000 0.212 468 L C 2.090 178.863 176.870 -0.162 0.000 1.080 468 L CA 1.755 56.396 54.840 -0.331 0.000 0.754 468 L CB -0.783 40.880 42.059 -0.659 0.000 0.893 468 L HN 0.353 nan 8.230 nan 0.000 0.433 469 E N -1.123 118.996 120.200 -0.136 0.000 2.274 469 E HA -0.119 4.231 4.350 0.000 0.000 0.194 469 E C 1.914 178.480 176.600 -0.056 0.000 0.996 469 E CA 1.066 57.426 56.400 -0.067 0.000 0.840 469 E CB 0.046 29.708 29.700 -0.063 0.000 0.772 469 E HN 0.537 nan 8.360 nan 0.000 0.491 470 S N -0.006 115.651 115.700 -0.073 0.000 2.605 470 S HA 0.110 4.580 4.470 0.000 0.000 0.217 470 S C 0.627 175.186 174.600 -0.068 0.000 0.958 470 S CA -0.328 57.840 58.200 -0.053 0.000 0.919 470 S CB -0.140 63.039 63.200 -0.035 0.000 0.780 470 S HN 0.010 nan 8.310 nan 0.000 0.507 471 L N 3.232 124.393 121.223 -0.104 0.000 2.305 471 L HA 0.444 4.784 4.340 0.000 0.000 0.281 471 L C -2.172 174.624 176.870 -0.123 0.000 1.085 471 L CA -2.488 52.272 54.840 -0.132 0.000 0.813 471 L CB 0.638 42.575 42.059 -0.204 0.000 1.157 471 L HN 0.061 nan 8.230 nan 0.000 0.436 472 P HA -0.031 nan 4.420 nan 0.000 0.267 472 P C 0.884 177.989 177.300 -0.325 0.000 1.205 472 P CA -0.412 62.534 63.100 -0.257 0.000 0.765 472 P CB 0.836 32.304 31.700 -0.386 0.000 0.828 473 L N 3.218 124.362 121.223 -0.132 0.000 2.113 473 L HA -0.262 4.079 4.340 0.000 0.000 0.221 473 L C 2.642 179.510 176.870 -0.004 0.000 1.084 473 L CA 2.339 57.164 54.840 -0.025 0.000 0.787 473 L CB -2.270 39.829 42.059 0.067 0.000 0.893 473 L HN 0.621 nan 8.230 nan 0.000 0.440 474 H N 1.423 120.505 119.070 0.019 0.000 2.321 474 H HA -0.121 4.435 4.556 0.000 0.000 0.300 474 H C 1.221 176.574 175.328 0.041 0.000 1.087 474 H CA 1.230 57.293 56.048 0.025 0.000 1.319 474 H CB -0.618 29.162 29.762 0.031 0.000 1.379 474 H HN 0.480 nan 8.280 nan 0.000 0.501 475 K N 1.523 121.874 120.400 -0.081 0.000 3.016 475 K HA 0.293 4.613 4.320 0.000 0.000 0.226 475 K C 0.221 176.827 176.600 0.010 0.000 1.245 475 K CA -0.283 56.017 56.287 0.023 0.000 1.174 475 K CB 0.612 33.154 32.500 0.070 0.000 1.572 475 K HN 0.064 nan 8.250 nan 0.000 0.462 476 K N 0.286 120.694 120.400 0.013 0.000 2.444 476 K HA 0.060 4.380 4.320 0.000 0.000 0.193 476 K C -0.176 176.530 176.600 0.177 0.000 1.024 476 K CA -0.001 56.323 56.287 0.062 0.000 1.077 476 K CB -0.218 32.322 32.500 0.067 0.000 0.833 476 K HN 0.543 nan 8.250 nan 0.000 0.517 477 C N 1.555 120.941 119.300 0.143 0.000 3.592 477 C HA -0.113 4.347 4.460 0.000 0.000 0.281 477 C C 0.663 175.686 174.990 0.055 0.000 1.400 477 C CA -0.559 58.575 59.018 0.194 0.000 2.104 477 C CB -3.365 24.608 27.740 0.389 0.000 1.369 477 C HN 0.115 nan 8.230 nan 0.000 0.597 478 V N 3.667 123.423 119.914 -0.263 0.000 2.529 478 V HA 0.223 4.343 4.120 0.000 0.000 0.292 478 V C -0.080 175.754 176.094 -0.433 0.000 1.028 478 V CA -0.481 61.362 62.300 -0.761 0.000 1.074 478 V CB 0.247 31.578 31.823 -0.820 0.000 0.958 478 V HN 0.495 nan 8.190 nan 0.000 0.481 479 P HA 0.071 nan 4.420 nan 0.000 0.280 479 P C 0.759 177.848 177.300 -0.352 0.000 1.278 479 P CA -0.084 62.825 63.100 -0.320 0.000 0.787 479 P CB 0.749 32.106 31.700 -0.572 0.000 1.163 480 T N -0.757 113.658 114.554 -0.232 0.000 2.937 480 T HA 0.039 4.389 4.350 0.000 0.000 0.260 480 T C 1.807 176.228 174.700 -0.465 0.000 1.051 480 T CA 1.454 63.440 62.100 -0.191 0.000 1.141 480 T CB -0.967 67.936 68.868 0.058 0.000 0.879 480 T HN 0.629 nan 8.240 nan 0.000 0.459 481 G N 0.501 108.720 108.800 -0.968 0.000 2.776 481 G HA2 0.159 4.119 3.960 0.000 0.000 0.209 481 G HA3 0.159 4.119 3.960 0.000 0.000 0.209 481 G C 0.454 174.839 174.900 -0.858 0.000 1.145 481 G CA -0.048 43.959 45.100 -1.822 0.000 0.791 481 G HN 0.451 nan 8.290 nan 0.000 0.530 482 I N 0.889 121.074 120.570 -0.642 0.000 2.312 482 I HA 0.190 4.360 4.170 0.000 0.000 0.290 482 I C 0.912 176.836 176.117 -0.321 0.000 1.008 482 I CA -0.796 60.231 61.300 -0.454 0.000 1.226 482 I CB 1.648 39.334 38.000 -0.523 0.000 1.371 482 I HN 0.004 nan 8.210 nan 0.000 0.468 483 E N 3.775 123.857 120.200 -0.198 0.000 1.969 483 E HA -0.145 4.205 4.350 0.000 0.000 0.204 483 E C 0.251 176.765 176.600 -0.144 0.000 0.982 483 E CA 1.248 57.573 56.400 -0.126 0.000 0.871 483 E CB 0.056 29.730 29.700 -0.043 0.000 0.815 483 E HN 0.515 nan 8.360 nan 0.000 0.527 484 D N 0.206 120.549 120.400 -0.095 0.000 2.317 484 D HA 0.052 4.692 4.640 0.000 0.000 0.234 484 D C 0.272 176.458 176.300 -0.189 0.000 1.112 484 D CA 0.014 53.945 54.000 -0.114 0.000 0.840 484 D CB 1.058 41.835 40.800 -0.039 0.000 1.078 484 D HN 0.001 nan 8.370 nan 0.000 0.486 485 E N 2.198 122.249 120.200 -0.248 0.000 2.028 485 E HA -0.111 4.239 4.350 0.000 0.000 0.190 485 E C 1.111 177.667 176.600 -0.075 0.000 0.984 485 E CA 1.141 57.369 56.400 -0.287 0.000 0.800 485 E CB 0.048 29.426 29.700 -0.538 0.000 0.758 485 E HN 0.497 nan 8.360 nan 0.000 0.448 486 D N 0.934 121.295 120.400 -0.064 0.000 2.149 486 D HA -0.160 4.480 4.640 0.000 0.000 0.198 486 D C 1.797 178.074 176.300 -0.038 0.000 0.990 486 D CA 1.537 55.527 54.000 -0.016 0.000 0.839 486 D CB -0.219 40.569 40.800 -0.020 0.000 0.948 486 D HN 0.255 nan 8.370 nan 0.000 0.460 487 A N 0.491 123.270 122.820 -0.068 0.000 1.902 487 A HA -0.126 4.194 4.320 0.000 0.000 0.217 487 A C 2.089 179.571 177.584 -0.171 0.000 1.181 487 A CA 0.790 52.799 52.037 -0.047 0.000 0.623 487 A CB -0.758 18.261 19.000 0.032 0.000 0.818 487 A HN 0.252 nan 8.150 nan 0.000 0.443 488 L N -0.358 120.617 121.223 -0.413 0.000 1.955 488 L HA -0.184 4.156 4.340 0.000 0.000 0.213 488 L C 2.439 179.212 176.870 -0.161 0.000 1.072 488 L CA 1.576 56.084 54.840 -0.553 0.000 0.755 488 L CB -0.379 41.457 42.059 -0.372 0.000 0.888 488 L HN 0.297 nan 8.230 nan 0.000 0.432 489 I N 0.348 120.893 120.570 -0.043 0.000 2.185 489 I HA -0.336 3.835 4.170 0.000 0.000 0.246 489 I C 2.821 178.913 176.117 -0.042 0.000 1.088 489 I CA 1.784 63.060 61.300 -0.039 0.000 1.347 489 I CB -1.517 36.486 38.000 0.006 0.000 1.041 489 I HN 0.336 nan 8.210 nan 0.000 0.415 490 A N 0.031 122.834 122.820 -0.028 0.000 1.898 490 A HA -0.229 4.091 4.320 0.000 0.000 0.216 490 A C 2.033 179.618 177.584 0.002 0.000 1.181 490 A CA 1.943 53.973 52.037 -0.012 0.000 0.620 490 A CB -0.762 18.238 19.000 -0.001 0.000 0.819 490 A HN 0.349 nan 8.150 nan 0.000 0.442 491 D N -0.958 119.455 120.400 0.021 0.000 2.310 491 D HA -0.035 4.605 4.640 0.000 0.000 0.212 491 D C 1.716 178.038 176.300 0.038 0.000 0.965 491 D CA 0.941 54.984 54.000 0.072 0.000 0.879 491 D CB 0.146 41.082 40.800 0.225 0.000 0.921 491 D HN 0.247 nan 8.370 nan 0.000 0.510 492 V N -0.071 119.840 119.914 -0.004 0.000 2.685 492 V HA -0.055 4.065 4.120 0.000 0.000 0.244 492 V C 2.061 178.131 176.094 -0.041 0.000 1.054 492 V CA 0.869 63.152 62.300 -0.029 0.000 1.076 492 V CB -0.167 31.613 31.823 -0.072 0.000 0.725 492 V HN 0.076 nan 8.190 nan 0.000 0.467 493 K N 0.209 120.585 120.400 -0.041 0.000 2.147 493 K HA -0.053 4.267 4.320 0.000 0.000 0.205 493 K C 1.999 178.582 176.600 -0.028 0.000 1.049 493 K CA 1.420 57.683 56.287 -0.040 0.000 0.936 493 K CB -0.189 32.290 32.500 -0.035 0.000 0.722 493 K HN 0.405 nan 8.250 nan 0.000 0.446 494 I N 0.781 121.341 120.570 -0.016 0.000 2.333 494 I HA -0.215 3.955 4.170 0.000 0.000 0.246 494 I C 2.305 178.413 176.117 -0.015 0.000 1.106 494 I CA 0.758 62.051 61.300 -0.011 0.000 1.411 494 I CB -0.066 37.934 38.000 0.000 0.000 1.082 494 I HN 0.155 nan 8.210 nan 0.000 0.420 495 L N 0.556 121.772 121.223 -0.012 0.000 2.201 495 L HA -0.131 4.209 4.340 0.000 0.000 0.212 495 L C 2.262 179.113 176.870 -0.031 0.000 1.105 495 L CA 1.197 56.028 54.840 -0.016 0.000 0.775 495 L CB 0.014 42.074 42.059 0.001 0.000 0.913 495 L HN 0.208 nan 8.230 nan 0.000 0.440 496 L N -0.150 121.049 121.223 -0.040 0.000 2.395 496 L HA -0.121 4.219 4.340 0.000 0.000 0.218 496 L C 2.448 179.294 176.870 -0.039 0.000 1.130 496 L CA 1.085 55.895 54.840 -0.049 0.000 0.826 496 L CB -0.266 41.755 42.059 -0.062 0.000 0.941 496 L HN 0.486 nan 8.230 nan 0.000 0.451 497 E N -0.337 119.844 120.200 -0.032 0.000 2.201 497 E HA -0.114 4.236 4.350 0.000 0.000 0.193 497 E C 1.567 178.151 176.600 -0.027 0.000 0.957 497 E CA 0.159 56.544 56.400 -0.026 0.000 0.858 497 E CB -0.122 29.564 29.700 -0.022 0.000 0.816 497 E HN 0.417 nan 8.360 nan 0.000 0.475 498 E N 1.070 121.253 120.200 -0.029 0.000 2.110 498 E HA -0.097 4.253 4.350 0.000 0.000 0.193 498 E C 1.822 178.393 176.600 -0.048 0.000 0.988 498 E CA 1.029 57.409 56.400 -0.034 0.000 0.804 498 E CB -0.014 29.665 29.700 -0.035 0.000 0.745 498 E HN 0.345 nan 8.360 nan 0.000 0.458 499 L N 0.305 121.496 121.223 -0.053 0.000 2.628 499 L HA 0.211 4.551 4.340 0.000 0.000 0.229 499 L C 2.137 178.981 176.870 -0.042 0.000 1.137 499 L CA -0.247 54.550 54.840 -0.070 0.000 0.909 499 L CB -0.004 42.011 42.059 -0.073 0.000 1.137 499 L HN 0.062 nan 8.230 nan 0.000 0.470 500 A N 1.234 124.037 122.820 -0.029 0.000 1.958 500 A HA -0.206 4.115 4.320 0.000 0.000 0.221 500 A C 1.013 178.595 177.584 -0.003 0.000 1.178 500 A CA 1.509 53.536 52.037 -0.017 0.000 0.642 500 A CB -0.697 18.294 19.000 -0.016 0.000 0.816 500 A HN 0.661 nan 8.150 nan 0.000 0.453 501 N N 0.548 119.249 118.700 0.001 0.000 2.678 501 N HA 0.360 5.100 4.740 0.000 0.000 0.231 501 N C -1.261 174.287 175.510 0.064 0.000 1.038 501 N CA -0.136 52.930 53.050 0.027 0.000 0.932 501 N CB 1.171 39.675 38.487 0.028 0.000 1.176 501 N HN 0.102 nan 8.380 nan 0.000 0.511 502 S N 0.861 116.620 115.700 0.098 0.000 2.503 502 S HA 0.166 4.636 4.470 0.000 0.000 0.301 502 S C -0.612 174.120 174.600 0.220 0.000 1.087 502 S CA -0.784 57.562 58.200 0.244 0.000 1.042 502 S CB 2.072 65.361 63.200 0.147 0.000 1.043 502 S HN 0.542 nan 8.310 nan 0.000 0.489 503 D N 2.396 122.939 120.400 0.239 0.000 2.295 503 D HA 0.327 4.967 4.640 0.000 0.000 0.248 503 D C -1.330 174.995 176.300 0.042 0.000 1.154 503 D CA -2.009 52.017 54.000 0.042 0.000 0.857 503 D CB 1.059 41.808 40.800 -0.085 0.000 1.117 503 D HN 0.070 nan 8.370 nan 0.000 0.468 504 P HA -0.225 nan 4.420 nan 0.000 0.216 504 P C 0.891 178.213 177.300 0.037 0.000 1.154 504 P CA 1.395 64.522 63.100 0.045 0.000 0.865 504 P CB 0.268 31.971 31.700 0.006 0.000 0.789 505 K N -0.381 120.021 120.400 0.003 0.000 2.002 505 K HA -0.072 4.248 4.320 0.000 0.000 0.209 505 K C 2.263 178.851 176.600 -0.019 0.000 1.048 505 K CA 1.224 57.506 56.287 -0.007 0.000 0.930 505 K CB -0.638 31.847 32.500 -0.025 0.000 0.714 505 K HN 0.154 nan 8.250 nan 0.000 0.438 506 L N 0.366 121.549 121.223 -0.068 0.000 2.191 506 L HA -0.130 4.210 4.340 0.000 0.000 0.212 506 L C 2.530 179.400 176.870 0.001 0.000 1.103 506 L CA 0.820 55.593 54.840 -0.111 0.000 0.769 506 L CB -0.675 41.156 42.059 -0.379 0.000 0.908 506 L HN 0.204 nan 8.230 nan 0.000 0.438 507 A N 0.565 123.430 122.820 0.074 0.000 1.930 507 A HA -0.075 4.245 4.320 0.000 0.000 0.217 507 A C 1.697 179.348 177.584 0.113 0.000 1.175 507 A CA 0.680 52.804 52.037 0.145 0.000 0.627 507 A CB -0.714 18.393 19.000 0.179 0.000 0.815 507 A HN 0.384 nan 8.150 nan 0.000 0.443 508 L N 2.165 123.435 121.223 0.078 0.000 3.240 508 L HA -0.041 4.299 4.340 0.000 0.000 0.241 508 L C 1.882 178.765 176.870 0.022 0.000 1.473 508 L CA 0.414 55.285 54.840 0.051 0.000 1.114 508 L CB -1.255 40.826 42.059 0.036 0.000 1.479 508 L HN 0.575 nan 8.230 nan 0.000 0.451 509 T N -3.732 110.839 114.554 0.028 0.000 2.962 509 T HA -0.022 4.328 4.350 0.000 0.000 0.270 509 T C 1.688 176.367 174.700 -0.035 0.000 1.088 509 T CA 0.772 62.873 62.100 0.001 0.000 1.127 509 T CB 0.149 69.023 68.868 0.010 0.000 0.883 509 T HN 0.668 nan 8.240 nan 0.000 0.493 510 G N 0.073 108.842 108.800 -0.053 0.000 2.217 510 G HA2 -0.198 3.762 3.960 0.000 0.000 0.246 510 G HA3 -0.198 3.762 3.960 0.000 0.000 0.246 510 G C 0.067 174.858 174.900 -0.181 0.000 0.990 510 G CA -0.020 45.013 45.100 -0.111 0.000 0.627 510 G HN 0.874 nan 8.290 nan 0.000 0.522 511 V N 2.633 122.467 119.914 -0.133 0.000 2.686 511 V HA 0.567 4.687 4.120 0.000 0.000 0.306 511 V C -1.990 174.069 176.094 -0.059 0.000 1.065 511 V CA -1.419 60.779 62.300 -0.170 0.000 0.894 511 V CB 2.464 34.195 31.823 -0.153 0.000 1.004 511 V HN 0.195 nan 8.190 nan 0.000 0.424 512 P HA 0.099 nan 4.420 nan 0.000 0.266 512 P C 0.723 178.024 177.300 0.001 0.000 1.195 512 P CA 0.051 63.215 63.100 0.108 0.000 0.768 512 P CB 1.312 33.132 31.700 0.200 0.000 0.838 513 I N 3.520 124.078 120.570 -0.019 0.000 2.546 513 I HA -0.105 4.065 4.170 0.000 0.000 0.255 513 I C 0.623 176.615 176.117 -0.208 0.000 1.163 513 I CA 0.988 62.219 61.300 -0.116 0.000 1.457 513 I CB 0.153 38.099 38.000 -0.091 0.000 1.092 513 I HN 0.043 nan 8.210 nan 0.000 0.434 514 V N 2.995 122.768 119.914 -0.235 0.000 2.353 514 V HA 0.358 4.478 4.120 0.000 0.000 0.264 514 V C -0.257 175.793 176.094 -0.073 0.000 1.049 514 V CA -0.152 62.014 62.300 -0.224 0.000 0.896 514 V CB 0.431 32.065 31.823 -0.317 0.000 1.025 514 V HN 0.311 nan 8.190 nan 0.000 0.475 515 Q N 2.936 122.675 119.800 -0.102 0.000 2.418 515 Q HA 0.493 4.834 4.340 0.000 0.000 0.282 515 Q C -1.150 174.952 176.000 0.171 0.000 1.044 515 Q CA -0.531 55.260 55.803 -0.020 0.000 0.813 515 Q CB 1.694 30.218 28.738 -0.356 0.000 1.428 515 Q HN 0.673 nan 8.270 nan 0.000 0.402 516 W N 2.141 123.467 121.300 0.043 0.000 3.922 516 W HA -0.160 4.500 4.660 0.000 0.000 0.403 516 W C -1.676 174.860 176.519 0.028 0.000 1.580 516 W CA -0.449 56.916 57.345 0.033 0.000 0.761 516 W CB -1.342 28.147 29.460 0.047 0.000 2.779 516 W HN 0.535 nan 8.180 nan 0.000 1.152 517 P HA 0.000 nan 4.420 nan 0.000 0.216 517 P CA 0.000 63.186 63.100 0.143 0.000 0.800 517 P CB 0.000 31.765 31.700 0.108 0.000 0.726