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 3k3a_1_J DATA FIRST_RESID 78 DATA SEQUENCE PEWTYPRLSc PGSTFQKALL ISPHRFGETK GNSAPLIIRE PFIAcGPKEc DATA SEQUENCE KHFALTHYAA QPGGYYNGTR GDRNKLRHLI SVKLGKIPTV ENSIFHMAAW DATA SEQUENCE SGSAcHDGKE WTYIGVDGPE NNALLKIKYG EAYTDTYHSY ANNILRTQES DATA SEQUENCE AcNcIGGNcY LMITDGSASG ISECRFLKIR EGRIIKEIFP TGRVKHTEEc DATA SEQUENCE TcGFASNKTI EcAcRDNSYT AKRPFVKLNV ETDTAEIRLM cTETYLDTPR DATA SEQUENCE PDDGSITGPc ESNGDKGSGG IKGGFVHQRM ASKIGRWYSR TMSKTKRMGM DATA SEQUENCE GLYVKYDGDP WTDSDALALS GVMVSMEEPG WYSFGFEIKD KKcDVPcIGI DATA SEQUENCE EMVHDGGKET WHSAATAIYc LMGSGQLLWD TVTGVDMAL 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 78 P HA 0.000 nan 4.420 nan 0.000 0.216 78 P C 0.000 177.194 177.300 -0.177 0.000 1.155 78 P CA 0.000 63.043 63.100 -0.096 0.000 0.800 78 P CB 0.000 31.653 31.700 -0.078 0.000 0.726 79 E N -0.322 119.782 120.200 -0.161 0.000 2.410 79 E HA 0.359 4.709 4.350 -0.001 0.000 0.269 79 E C -0.871 175.637 176.600 -0.152 0.000 0.937 79 E CA -0.379 55.884 56.400 -0.228 0.000 0.793 79 E CB 1.173 30.833 29.700 -0.066 0.000 1.314 79 E HN 0.409 nan 8.360 nan 0.000 0.447 80 W N 0.540 121.862 121.300 0.037 0.000 2.170 80 W HA 0.148 4.807 4.660 -0.001 0.000 0.342 80 W C 1.161 177.645 176.519 -0.059 0.000 1.294 80 W CA 0.086 57.398 57.345 -0.055 0.000 1.246 80 W CB 0.369 29.737 29.460 -0.153 0.000 1.156 80 W HN 0.137 nan 8.180 nan 0.000 0.572 81 T N 2.056 116.682 114.554 0.119 0.000 2.928 81 T HA 0.494 4.844 4.350 -0.001 0.000 0.284 81 T C -1.270 173.267 174.700 -0.273 0.000 1.008 81 T CA -0.288 61.834 62.100 0.038 0.000 1.057 81 T CB 0.375 69.280 68.868 0.062 0.000 1.018 81 T HN 0.267 nan 8.240 nan 0.000 0.493 82 Y N 2.374 122.646 120.300 -0.046 0.000 2.553 82 Y HA 0.486 5.036 4.550 -0.001 0.000 0.347 82 Y C -1.988 173.775 175.900 -0.230 0.000 1.019 82 Y CA -2.402 55.588 58.100 -0.185 0.000 1.032 82 Y CB 1.656 40.034 38.460 -0.136 0.000 1.284 82 Y HN 0.511 nan 8.280 nan 0.000 0.466 83 P HA 0.218 nan 4.420 nan 0.000 0.268 83 P C -0.936 176.334 177.300 -0.051 0.000 1.204 83 P CA -0.049 62.944 63.100 -0.178 0.000 0.768 83 P CB 1.117 32.629 31.700 -0.312 0.000 0.842 84 R N 1.383 121.881 120.500 -0.003 0.000 2.810 84 R HA 0.542 4.882 4.340 -0.001 0.000 0.245 84 R C -0.210 176.099 176.300 0.016 0.000 1.168 84 R CA -1.222 54.882 56.100 0.005 0.000 1.096 84 R CB -0.031 30.277 30.300 0.014 0.000 1.259 84 R HN 0.241 nan 8.270 nan 0.000 0.518 85 L N 1.187 122.420 121.223 0.016 0.000 2.499 85 L HA 0.077 4.417 4.340 -0.001 0.000 0.273 85 L C 0.009 176.903 176.870 0.040 0.000 1.195 85 L CA 0.707 55.566 54.840 0.031 0.000 0.882 85 L CB 0.466 42.540 42.059 0.025 0.000 1.133 85 L HN 0.595 nan 8.230 nan 0.000 0.483 86 S N 1.582 117.318 115.700 0.060 0.000 2.576 86 S HA 0.120 4.590 4.470 -0.001 0.000 0.272 86 S C 0.195 174.822 174.600 0.044 0.000 1.352 86 S CA -0.836 57.399 58.200 0.058 0.000 1.021 86 S CB 0.336 63.593 63.200 0.095 0.000 0.887 86 S HN 0.703 nan 8.310 nan 0.000 0.542 87 c N 3.120 121.733 118.600 0.021 0.000 2.700 87 c HA 0.295 4.865 4.570 -0.001 0.000 0.397 87 c C -1.819 172.287 174.090 0.027 0.000 1.301 87 c CA -1.126 55.209 56.329 0.010 0.000 2.219 87 c CB -0.913 41.587 42.510 -0.017 0.000 2.699 87 c HN 0.607 nan 8.230 nan 0.000 0.669 88 P HA 0.415 nan 4.420 nan 0.000 0.266 88 P C -0.023 177.299 177.300 0.037 0.000 1.195 88 P CA 1.009 64.132 63.100 0.037 0.000 0.768 88 P CB 0.205 31.919 31.700 0.024 0.000 0.838 89 G N 0.117 108.960 108.800 0.072 0.000 2.358 89 G HA2 0.374 4.334 3.960 -0.001 0.000 0.301 89 G HA3 0.374 4.334 3.960 -0.001 0.000 0.301 89 G C -0.381 174.622 174.900 0.172 0.000 1.539 89 G CA -0.188 44.962 45.100 0.083 0.000 0.893 89 G HN 0.428 nan 8.290 nan 0.000 0.636 90 S N -1.610 114.209 115.700 0.199 0.000 2.893 90 S HA 0.561 5.031 4.470 -0.001 0.000 0.258 90 S C 0.292 175.134 174.600 0.404 0.000 1.034 90 S CA 0.646 59.039 58.200 0.321 0.000 1.167 90 S CB 1.031 64.353 63.200 0.204 0.000 1.137 90 S HN 1.356 nan 8.310 nan 0.000 0.650 91 T N 1.253 115.972 114.554 0.276 0.000 2.916 91 T HA 0.666 5.016 4.350 -0.001 0.000 0.305 91 T C -1.784 173.014 174.700 0.162 0.000 1.119 91 T CA -0.424 61.838 62.100 0.270 0.000 1.008 91 T CB 0.735 69.727 68.868 0.207 0.000 1.129 91 T HN 0.072 nan 8.240 nan 0.000 0.480 92 F N 3.316 123.133 119.950 -0.222 0.000 2.399 92 F HA 0.579 5.105 4.527 -0.001 0.000 0.342 92 F C 0.927 176.737 175.800 0.017 0.000 1.106 92 F CA -0.409 57.467 58.000 -0.208 0.000 1.196 92 F CB 1.179 40.002 39.000 -0.294 0.000 1.163 92 F HN 0.386 nan 8.300 nan 0.000 0.547 93 Q N 1.087 120.961 119.800 0.123 0.000 2.484 93 Q HA 0.253 4.593 4.340 -0.001 0.000 0.285 93 Q C -0.878 175.128 176.000 0.010 0.000 1.097 93 Q CA -1.217 54.672 55.803 0.143 0.000 0.802 93 Q CB 2.474 31.228 28.738 0.027 0.000 1.444 93 Q HN 0.527 nan 8.270 nan 0.000 0.429 94 K N 0.365 120.667 120.400 -0.164 0.000 2.412 94 K HA 0.303 4.622 4.320 -0.001 0.000 0.284 94 K C 0.111 176.487 176.600 -0.374 0.000 1.046 94 K CA 0.428 56.276 56.287 -0.732 0.000 0.999 94 K CB 0.476 32.752 32.500 -0.373 0.000 0.941 94 K HN 0.681 nan 8.250 nan 0.000 0.474 95 A N 4.817 127.398 122.820 -0.398 0.000 1.944 95 A HA 0.235 4.555 4.320 -0.001 0.000 0.209 95 A C -0.207 177.304 177.584 -0.121 0.000 1.328 95 A CA 0.220 52.141 52.037 -0.193 0.000 0.693 95 A CB 0.180 19.087 19.000 -0.154 0.000 0.994 95 A HN 0.605 nan 8.150 nan 0.000 0.485 96 L N -1.386 119.766 121.223 -0.118 0.000 2.556 96 L HA 0.689 5.029 4.340 -0.001 0.000 0.257 96 L C -2.011 174.834 176.870 -0.041 0.000 0.955 96 L CA -0.532 54.275 54.840 -0.054 0.000 0.850 96 L CB 2.085 44.129 42.059 -0.025 0.000 1.398 96 L HN 0.264 nan 8.230 nan 0.000 0.412 97 L N 4.912 126.126 121.223 -0.014 0.000 2.333 97 L HA 0.694 5.033 4.340 -0.001 0.000 0.280 97 L C -1.373 175.511 176.870 0.024 0.000 1.004 97 L CA -0.249 54.597 54.840 0.009 0.000 0.820 97 L CB 1.547 43.612 42.059 0.010 0.000 1.247 97 L HN 0.479 nan 8.230 nan 0.000 0.416 98 I N 4.367 124.959 120.570 0.036 0.000 2.388 98 I HA 0.270 4.440 4.170 -0.001 0.000 0.281 98 I C 0.024 176.203 176.117 0.104 0.000 1.046 98 I CA -0.041 61.302 61.300 0.072 0.000 1.187 98 I CB 0.783 38.825 38.000 0.069 0.000 1.351 98 I HN 0.663 nan 8.210 nan 0.000 0.472 99 S N 8.354 124.094 115.700 0.066 0.000 2.406 99 S HA 0.457 4.926 4.470 -0.001 0.000 0.224 99 S C -1.687 172.877 174.600 -0.060 0.000 1.426 99 S CA -1.231 56.999 58.200 0.050 0.000 1.179 99 S CB 0.783 63.992 63.200 0.015 0.000 1.042 99 S HN 0.275 nan 8.310 nan 0.000 0.479 100 P HA -0.013 nan 4.420 nan 0.000 0.225 100 P C 0.832 177.936 177.300 -0.327 0.000 1.156 100 P CA 0.741 63.770 63.100 -0.118 0.000 0.787 100 P CB 0.004 31.568 31.700 -0.228 0.000 0.802 101 H N -0.892 118.090 119.070 -0.146 0.000 2.556 101 H HA 0.162 4.718 4.556 -0.001 0.000 0.268 101 H C 1.631 176.761 175.328 -0.329 0.000 0.996 101 H CA 0.439 56.313 56.048 -0.290 0.000 1.157 101 H CB -0.043 29.457 29.762 -0.436 0.000 1.355 101 H HN 0.025 nan 8.280 nan 0.000 0.597 102 R N 0.349 120.600 120.500 -0.414 0.000 2.303 102 R HA -0.097 4.242 4.340 -0.001 0.000 0.225 102 R C 0.398 176.314 176.300 -0.641 0.000 1.114 102 R CA 0.675 56.404 56.100 -0.618 0.000 1.007 102 R CB -0.246 29.474 30.300 -0.968 0.000 0.861 102 R HN 0.307 nan 8.270 nan 0.000 0.471 103 F N -2.429 117.480 119.950 -0.068 0.000 2.798 103 F HA 0.313 4.840 4.527 -0.001 0.000 0.328 103 F C 1.557 177.305 175.800 -0.087 0.000 1.098 103 F CA -0.561 57.395 58.000 -0.073 0.000 1.172 103 F CB 0.116 39.063 39.000 -0.088 0.000 1.072 103 F HN -0.153 nan 8.300 nan 0.000 0.555 104 G N 0.866 109.671 108.800 0.008 0.000 3.709 104 G HA2 0.287 4.247 3.960 -0.001 0.000 0.272 104 G HA3 0.287 4.247 3.960 -0.001 0.000 0.272 104 G C -0.185 174.684 174.900 -0.052 0.000 1.259 104 G CA -0.162 44.907 45.100 -0.051 0.000 1.512 104 G HN 0.107 nan 8.290 nan 0.000 0.625 105 E N -0.488 119.716 120.200 0.006 0.000 2.301 105 E HA 0.344 4.694 4.350 -0.001 0.000 0.275 105 E C 1.367 177.984 176.600 0.029 0.000 1.030 105 E CA -0.401 56.012 56.400 0.023 0.000 0.852 105 E CB 1.126 30.846 29.700 0.034 0.000 1.060 105 E HN -0.022 nan 8.360 nan 0.000 0.401 106 T N 2.334 116.913 114.554 0.042 0.000 2.653 106 T HA -0.234 4.115 4.350 -0.001 0.000 0.267 106 T C 1.298 176.016 174.700 0.029 0.000 1.037 106 T CA 1.580 63.704 62.100 0.040 0.000 1.159 106 T CB -0.080 68.818 68.868 0.049 0.000 0.859 106 T HN 0.349 nan 8.240 nan 0.000 0.449 107 K N 0.844 121.263 120.400 0.031 0.000 2.439 107 K HA 0.119 4.439 4.320 -0.001 0.000 0.197 107 K C 1.339 177.954 176.600 0.026 0.000 1.041 107 K CA 0.266 56.569 56.287 0.026 0.000 0.970 107 K CB -0.367 32.149 32.500 0.027 0.000 0.773 107 K HN 0.446 nan 8.250 nan 0.000 0.479 108 G N 0.891 109.710 108.800 0.031 0.000 2.583 108 G HA2 0.193 4.153 3.960 -0.001 0.000 0.280 108 G HA3 0.193 4.153 3.960 -0.001 0.000 0.280 108 G C -0.009 174.903 174.900 0.019 0.000 1.376 108 G CA -0.472 44.649 45.100 0.035 0.000 1.043 108 G HN 0.100 nan 8.290 nan 0.000 0.538 109 N N -0.538 118.169 118.700 0.012 0.000 2.527 109 N HA 0.211 4.950 4.740 -0.001 0.000 0.279 109 N C -0.787 174.710 175.510 -0.022 0.000 1.571 109 N CA -0.189 52.858 53.050 -0.006 0.000 0.858 109 N CB 1.256 39.735 38.487 -0.014 0.000 1.422 109 N HN 0.272 nan 8.380 nan 0.000 0.491 110 S N 0.016 115.709 115.700 -0.010 0.000 2.677 110 S HA 0.820 5.289 4.470 -0.001 0.000 0.304 110 S C -0.235 174.357 174.600 -0.014 0.000 1.108 110 S CA -0.677 57.506 58.200 -0.029 0.000 0.944 110 S CB 2.462 65.643 63.200 -0.032 0.000 1.127 110 S HN 0.226 nan 8.310 nan 0.000 0.511 111 A N 2.677 125.480 122.820 -0.028 0.000 3.216 111 A HA 0.553 4.872 4.320 -0.001 0.000 0.321 111 A C -2.921 174.640 177.584 -0.039 0.000 1.042 111 A CA -1.434 50.592 52.037 -0.018 0.000 0.838 111 A CB 0.128 19.124 19.000 -0.005 0.000 1.136 111 A HN 0.457 nan 8.150 nan 0.000 0.483 112 P HA 0.259 nan 4.420 nan 0.000 0.275 112 P C -0.276 176.971 177.300 -0.088 0.000 1.228 112 P CA 0.021 63.030 63.100 -0.151 0.000 0.786 112 P CB 1.103 32.580 31.700 -0.372 0.000 0.927 113 L N 2.991 124.165 121.223 -0.081 0.000 2.326 113 L HA 0.316 4.655 4.340 -0.001 0.000 0.278 113 L C 0.959 177.890 176.870 0.101 0.000 1.092 113 L CA -0.846 53.994 54.840 0.000 0.000 0.810 113 L CB 0.381 42.392 42.059 -0.079 0.000 1.153 113 L HN 0.266 nan 8.230 nan 0.000 0.439 114 I N 4.759 125.440 120.570 0.185 0.000 2.505 114 I HA 0.102 4.272 4.170 -0.001 0.000 0.287 114 I C 0.063 176.329 176.117 0.248 0.000 1.104 114 I CA 0.243 61.701 61.300 0.264 0.000 1.387 114 I CB 0.312 38.480 38.000 0.280 0.000 1.404 114 I HN 0.450 nan 8.210 nan 0.000 0.528 115 I N 4.913 125.628 120.570 0.241 0.000 3.343 115 I HA 0.759 4.929 4.170 -0.001 0.000 0.315 115 I C -0.459 175.763 176.117 0.175 0.000 1.153 115 I CA -0.805 60.593 61.300 0.162 0.000 0.952 115 I CB 1.992 40.020 38.000 0.047 0.000 1.287 115 I HN 0.417 nan 8.210 nan 0.000 0.472 116 R N -0.232 120.343 120.500 0.125 0.000 2.826 116 R HA 0.338 4.678 4.340 -0.001 0.000 0.269 116 R C -1.235 175.140 176.300 0.124 0.000 1.031 116 R CA -0.968 55.193 56.100 0.102 0.000 0.900 116 R CB 1.399 31.771 30.300 0.120 0.000 1.318 116 R HN 0.789 nan 8.270 nan 0.000 0.447 117 E N 0.542 120.828 120.200 0.144 0.000 2.183 117 E HA -0.166 4.184 4.350 -0.001 0.000 0.196 117 E C -2.433 174.352 176.600 0.309 0.000 1.364 117 E CA 0.499 57.064 56.400 0.275 0.000 0.700 117 E CB -1.079 28.797 29.700 0.293 0.000 1.106 117 E HN 0.227 nan 8.360 nan 0.000 0.347 118 P HA 0.331 nan 4.420 nan 0.000 0.274 118 P C -0.243 177.100 177.300 0.071 0.000 1.246 118 P CA -0.106 63.101 63.100 0.179 0.000 0.795 118 P CB 0.490 32.372 31.700 0.304 0.000 1.006 119 F N -1.716 118.048 119.950 -0.310 0.000 2.746 119 F HA 0.613 5.140 4.527 -0.000 0.000 0.311 119 F C -1.966 173.619 175.800 -0.359 0.000 1.135 119 F CA -1.208 56.186 58.000 -1.011 0.000 0.954 119 F CB 0.378 38.908 39.000 -0.783 0.000 1.276 119 F HN 0.056 nan 8.300 nan 0.000 0.440 120 I N 2.313 122.674 120.570 -0.348 0.000 2.530 120 I HA 0.866 5.035 4.170 -0.001 0.000 0.297 120 I C -0.491 175.689 176.117 0.106 0.000 1.011 120 I CA -1.085 60.060 61.300 -0.258 0.000 1.107 120 I CB 2.014 39.475 38.000 -0.899 0.000 1.285 120 I HN 1.001 nan 8.210 nan 0.000 0.436 121 A N 4.514 127.543 122.820 0.349 0.000 2.486 121 A HA 0.802 5.122 4.320 -0.001 0.000 0.300 121 A C -1.379 176.565 177.584 0.601 0.000 1.048 121 A CA -0.427 51.939 52.037 0.547 0.000 0.696 121 A CB 1.459 20.903 19.000 0.740 0.000 1.278 121 A HN 0.745 nan 8.150 nan 0.000 0.405 122 c N 0.853 119.733 118.600 0.466 0.000 2.561 122 c HA 0.924 5.494 4.570 -0.001 0.000 0.319 122 c C 1.057 175.203 174.090 0.093 0.000 1.198 122 c CA -0.046 56.498 56.329 0.357 0.000 1.665 122 c CB 1.368 44.047 42.510 0.283 0.000 2.258 122 c HN 1.207 nan 8.230 nan 0.000 0.493 123 G N 1.396 110.151 108.800 -0.074 0.000 2.887 123 G HA2 0.600 4.560 3.960 -0.001 0.000 0.277 123 G HA3 0.600 4.560 3.960 -0.001 0.000 0.277 123 G C -2.077 172.661 174.900 -0.270 0.000 1.346 123 G CA -0.686 44.105 45.100 -0.516 0.000 1.058 123 G HN 0.421 nan 8.290 nan 0.000 0.535 124 P HA 0.034 nan 4.420 nan 0.000 0.223 124 P C 1.040 178.296 177.300 -0.074 0.000 1.151 124 P CA 1.292 64.314 63.100 -0.129 0.000 0.787 124 P CB 0.173 31.812 31.700 -0.101 0.000 0.788 125 K N -2.385 117.968 120.400 -0.079 0.000 2.412 125 K HA 0.289 4.609 4.320 -0.001 0.000 0.202 125 K C 0.676 177.293 176.600 0.027 0.000 1.102 125 K CA -0.147 56.133 56.287 -0.013 0.000 1.027 125 K CB 0.991 33.490 32.500 -0.001 0.000 0.931 125 K HN -0.047 nan 8.250 nan 0.000 0.557 126 E N 0.452 120.687 120.200 0.059 0.000 2.356 126 E HA 0.343 4.693 4.350 -0.001 0.000 0.275 126 E C -1.592 175.123 176.600 0.192 0.000 0.904 126 E CA -0.944 55.526 56.400 0.117 0.000 0.757 126 E CB 2.388 32.181 29.700 0.155 0.000 1.232 126 E HN 0.156 nan 8.360 nan 0.000 0.442 127 c N 3.251 121.935 118.600 0.140 0.000 2.319 127 c HA 0.489 5.059 4.570 -0.001 0.000 0.323 127 c C -0.291 173.813 174.090 0.023 0.000 1.277 127 c CA -0.674 55.750 56.329 0.157 0.000 1.517 127 c CB 0.395 42.984 42.510 0.132 0.000 2.206 127 c HN 0.513 nan 8.230 nan 0.000 0.486 128 K N 1.745 122.116 120.400 -0.049 0.000 2.164 128 K HA 0.337 4.657 4.320 -0.001 0.000 0.258 128 K C -0.454 175.835 176.600 -0.519 0.000 0.951 128 K CA -0.369 55.648 56.287 -0.450 0.000 0.844 128 K CB 1.240 33.148 32.500 -0.988 0.000 1.099 128 K HN 0.808 nan 8.250 nan 0.000 0.435 129 H N 3.890 122.569 119.070 -0.651 0.000 2.623 129 H HA 0.232 4.788 4.556 -0.001 0.000 0.299 129 H C -1.069 173.858 175.328 -0.669 0.000 1.052 129 H CA -0.753 54.990 56.048 -0.509 0.000 1.231 129 H CB 0.317 29.900 29.762 -0.299 0.000 1.389 129 H HN 0.341 nan 8.280 nan 0.000 0.469 130 F N 2.951 122.553 119.950 -0.578 0.000 2.403 130 F HA 0.622 5.149 4.527 -0.001 0.000 0.326 130 F C 0.327 175.701 175.800 -0.710 0.000 1.081 130 F CA -0.197 57.316 58.000 -0.811 0.000 1.041 130 F CB 1.789 39.898 39.000 -1.485 0.000 1.234 130 F HN 0.611 nan 8.300 nan 0.000 0.503 131 A N 1.468 124.132 122.820 -0.259 0.000 2.608 131 A HA 0.689 5.009 4.320 -0.001 0.000 0.292 131 A C -1.844 175.724 177.584 -0.025 0.000 1.066 131 A CA -0.810 51.153 52.037 -0.124 0.000 0.676 131 A CB 1.089 19.973 19.000 -0.193 0.000 1.277 131 A HN 0.677 nan 8.150 nan 0.000 0.413 132 L N 1.887 123.138 121.223 0.047 0.000 2.268 132 L HA 0.403 4.742 4.340 -0.001 0.000 0.289 132 L C 0.646 177.499 176.870 -0.029 0.000 1.064 132 L CA -0.244 54.615 54.840 0.031 0.000 0.824 132 L CB 1.126 43.233 42.059 0.081 0.000 1.202 132 L HN 0.789 nan 8.230 nan 0.000 0.433 133 T N 0.898 115.415 114.554 -0.061 0.000 2.913 133 T HA 0.164 4.514 4.350 -0.001 0.000 0.287 133 T C 0.962 175.666 174.700 0.007 0.000 1.008 133 T CA -0.269 61.808 62.100 -0.039 0.000 1.067 133 T CB 0.519 69.299 68.868 -0.146 0.000 0.996 133 T HN 0.499 nan 8.240 nan 0.000 0.513 134 H N 3.117 122.296 119.070 0.182 0.000 2.526 134 H HA 0.071 4.627 4.556 -0.001 0.000 0.274 134 H C -0.223 175.293 175.328 0.313 0.000 0.999 134 H CA 0.128 56.323 56.048 0.244 0.000 1.157 134 H CB -0.012 29.885 29.762 0.225 0.000 1.407 134 H HN 0.821 nan 8.280 nan 0.000 0.568 135 Y N -0.334 120.103 120.300 0.229 0.000 3.892 135 Y HA -0.214 4.336 4.550 -0.001 0.000 0.231 135 Y C -0.209 175.772 175.900 0.136 0.000 1.266 135 Y CA 0.262 58.473 58.100 0.185 0.000 1.856 135 Y CB -1.413 37.115 38.460 0.113 0.000 1.578 135 Y HN 0.367 nan 8.280 nan 0.000 0.669 136 A N -0.240 122.761 122.820 0.300 0.000 2.556 136 A HA 1.018 5.337 4.320 -0.001 0.000 0.294 136 A C -0.809 176.921 177.584 0.242 0.000 1.091 136 A CA -0.151 52.067 52.037 0.301 0.000 0.704 136 A CB 1.422 20.647 19.000 0.375 0.000 1.300 136 A HN 1.192 nan 8.150 nan 0.000 0.406 137 A N 0.167 123.124 122.820 0.229 0.000 2.430 137 A HA 0.809 5.128 4.320 -0.001 0.000 0.300 137 A C -0.800 176.892 177.584 0.179 0.000 1.124 137 A CA -0.544 51.588 52.037 0.159 0.000 0.766 137 A CB 1.542 20.601 19.000 0.099 0.000 1.328 137 A HN 0.825 nan 8.150 nan 0.000 0.424 138 Q N 1.163 121.002 119.800 0.066 0.000 2.333 138 Q HA 0.471 4.810 4.340 -0.001 0.000 0.265 138 Q C -2.678 173.300 176.000 -0.037 0.000 0.989 138 Q CA -2.102 53.672 55.803 -0.048 0.000 0.842 138 Q CB 2.158 30.596 28.738 -0.499 0.000 1.262 138 Q HN 0.528 nan 8.270 nan 0.000 0.451 139 P HA 0.384 nan 4.420 nan 0.000 0.282 139 P C -0.668 176.678 177.300 0.078 0.000 1.249 139 P CA 0.063 63.221 63.100 0.098 0.000 0.806 139 P CB 1.791 33.529 31.700 0.063 0.000 0.984 140 G N 0.137 108.941 108.800 0.007 0.000 2.772 140 G HA2 0.545 4.504 3.960 -0.001 0.000 0.284 140 G HA3 0.545 4.504 3.960 -0.001 0.000 0.284 140 G C -0.277 174.290 174.900 -0.555 0.000 1.217 140 G CA -0.175 44.826 45.100 -0.165 0.000 0.831 140 G HN 0.478 nan 8.290 nan 0.000 0.523 141 G N -1.586 106.891 108.800 -0.539 0.000 3.815 141 G HA2 0.353 4.313 3.960 -0.001 0.000 0.265 141 G HA3 0.353 4.313 3.960 -0.001 0.000 0.265 141 G C -0.470 173.970 174.900 -0.766 0.000 1.026 141 G CA 0.086 44.763 45.100 -0.706 0.000 0.868 141 G HN 0.322 nan 8.290 nan 0.000 0.476 142 Y N 0.714 120.905 120.300 -0.181 0.000 2.685 142 Y HA 0.377 4.926 4.550 -0.001 0.000 0.339 142 Y C 1.034 177.022 175.900 0.147 0.000 0.961 142 Y CA -1.267 56.833 58.100 0.001 0.000 1.330 142 Y CB 0.084 38.584 38.460 0.067 0.000 1.269 142 Y HN 0.093 nan 8.280 nan 0.000 0.566 143 Y N -0.712 119.674 120.300 0.144 0.000 2.314 143 Y HA -0.107 4.443 4.550 -0.000 0.000 0.293 143 Y C 1.191 177.143 175.900 0.088 0.000 1.129 143 Y CA -0.212 57.973 58.100 0.142 0.000 1.201 143 Y CB -0.514 38.041 38.460 0.159 0.000 0.999 143 Y HN 0.229 nan 8.280 nan 0.000 0.541 144 N N 0.558 119.389 118.700 0.219 0.000 2.434 144 N HA 0.249 4.989 4.740 -0.001 0.000 0.268 144 N C 0.947 176.516 175.510 0.098 0.000 1.256 144 N CA 1.393 54.518 53.050 0.126 0.000 0.914 144 N CB 0.153 38.693 38.487 0.089 0.000 1.088 144 N HN 0.519 nan 8.380 nan 0.000 0.478 145 G N 1.727 110.546 108.800 0.032 0.000 2.184 145 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.206 145 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.206 145 G C 0.821 175.622 174.900 -0.166 0.000 0.995 145 G CA 0.434 45.529 45.100 -0.008 0.000 0.651 145 G HN 0.710 nan 8.290 nan 0.000 0.511 146 T N -2.076 112.335 114.554 -0.239 0.000 3.100 146 T HA 0.259 4.609 4.350 -0.001 0.000 0.253 146 T C 1.843 176.278 174.700 -0.442 0.000 1.118 146 T CA 0.964 62.677 62.100 -0.644 0.000 1.058 146 T CB 0.044 68.799 68.868 -0.188 0.000 0.953 146 T HN 0.319 nan 8.240 nan 0.000 0.515 147 R N 0.905 121.223 120.500 -0.304 0.000 2.275 147 R HA 0.233 4.573 4.340 -0.001 0.000 0.199 147 R C 1.570 177.744 176.300 -0.209 0.000 0.989 147 R CA 0.272 56.108 56.100 -0.439 0.000 1.016 147 R CB -0.200 29.857 30.300 -0.404 0.000 0.918 147 R HN 0.532 nan 8.270 nan 0.000 0.473 148 G N 0.005 108.747 108.800 -0.097 0.000 2.570 148 G HA2 -0.029 3.931 3.960 -0.001 0.000 0.276 148 G HA3 -0.029 3.931 3.960 -0.001 0.000 0.276 148 G C -0.081 174.905 174.900 0.143 0.000 1.346 148 G CA -0.252 44.859 45.100 0.018 0.000 1.034 148 G HN 0.025 nan 8.290 nan 0.000 0.512 149 D N -1.142 119.324 120.400 0.111 0.000 3.165 149 D HA 0.086 4.726 4.640 -0.001 0.000 0.264 149 D C 0.703 177.038 176.300 0.060 0.000 1.363 149 D CA 0.258 54.333 54.000 0.123 0.000 1.166 149 D CB 0.508 41.343 40.800 0.058 0.000 1.291 149 D HN 0.256 nan 8.370 nan 0.000 0.390 150 R N 1.727 122.127 120.500 -0.166 0.000 2.233 150 R HA 0.400 4.739 4.340 -0.001 0.000 0.334 150 R C -0.461 175.737 176.300 -0.170 0.000 1.037 150 R CA -0.369 55.457 56.100 -0.458 0.000 0.920 150 R CB 0.492 29.990 30.300 -1.338 0.000 1.137 150 R HN 0.210 nan 8.270 nan 0.000 0.492 151 N N -0.304 118.453 118.700 0.096 0.000 2.577 151 N HA 0.221 4.961 4.740 -0.001 0.000 0.285 151 N C -0.185 175.480 175.510 0.257 0.000 1.309 151 N CA -1.163 51.981 53.050 0.156 0.000 0.798 151 N CB 1.104 39.695 38.487 0.172 0.000 1.463 151 N HN 0.079 nan 8.380 nan 0.000 0.518 152 K N -0.445 120.069 120.400 0.189 0.000 2.525 152 K HA 0.234 4.554 4.320 -0.001 0.000 0.192 152 K C 0.498 177.201 176.600 0.171 0.000 1.029 152 K CA 0.508 56.897 56.287 0.170 0.000 1.029 152 K CB -0.249 32.315 32.500 0.106 0.000 0.814 152 K HN 0.447 nan 8.250 nan 0.000 0.503 153 L N -0.349 121.002 121.223 0.213 0.000 2.609 153 L HA 0.154 4.494 4.340 -0.001 0.000 0.230 153 L C 0.638 177.808 176.870 0.500 0.000 1.087 153 L CA -0.374 54.619 54.840 0.255 0.000 0.874 153 L CB 0.352 42.505 42.059 0.157 0.000 1.114 153 L HN -0.047 nan 8.230 nan 0.000 0.488 154 R N 0.320 121.037 120.500 0.362 0.000 2.538 154 R HA 0.083 4.422 4.340 -0.001 0.000 0.282 154 R C -1.015 175.464 176.300 0.298 0.000 1.009 154 R CA 0.632 56.905 56.100 0.289 0.000 1.063 154 R CB 0.030 30.456 30.300 0.209 0.000 0.945 154 R HN 0.048 nan 8.270 nan 0.000 0.414 155 H N 1.842 120.993 119.070 0.135 0.000 2.851 155 H HA 0.324 4.879 4.556 -0.000 0.000 0.372 155 H C -1.246 174.077 175.328 -0.009 0.000 1.158 155 H CA -0.831 55.281 56.048 0.106 0.000 1.159 155 H CB 1.393 31.277 29.762 0.204 0.000 1.757 155 H HN 0.368 nan 8.280 nan 0.000 0.546 156 L N 4.048 125.325 121.223 0.090 0.000 2.360 156 L HA 0.380 4.720 4.340 -0.001 0.000 0.276 156 L C -0.827 176.068 176.870 0.042 0.000 1.121 156 L CA -0.069 54.819 54.840 0.080 0.000 0.845 156 L CB -0.574 41.548 42.059 0.105 0.000 1.143 156 L HN 0.596 nan 8.230 nan 0.000 0.452 157 I N 2.033 122.562 120.570 -0.068 0.000 3.042 157 I HA 0.943 5.112 4.170 -0.001 0.000 0.310 157 I C -0.527 175.498 176.117 -0.154 0.000 1.117 157 I CA -0.505 60.631 61.300 -0.274 0.000 1.003 157 I CB 2.231 39.825 38.000 -0.676 0.000 1.228 157 I HN 0.598 nan 8.210 nan 0.000 0.443 158 S N 2.571 118.098 115.700 -0.288 0.000 2.537 158 S HA 0.903 5.373 4.470 -0.001 0.000 0.270 158 S C -0.908 173.452 174.600 -0.401 0.000 1.142 158 S CA -0.206 57.732 58.200 -0.436 0.000 0.870 158 S CB 1.476 64.341 63.200 -0.558 0.000 1.112 158 S HN 1.859 nan 8.310 nan 0.000 0.466 159 V N -0.212 119.456 119.914 -0.410 0.000 3.040 159 V HA 0.688 4.808 4.120 -0.001 0.000 0.312 159 V C -0.183 175.748 176.094 -0.271 0.000 1.115 159 V CA -1.312 60.819 62.300 -0.281 0.000 0.998 159 V CB 1.563 33.269 31.823 -0.196 0.000 1.042 159 V HN 1.217 nan 8.190 nan 0.000 0.433 160 K N 1.898 122.185 120.400 -0.188 0.000 2.447 160 K HA 0.192 4.511 4.320 -0.001 0.000 0.281 160 K C -0.278 176.265 176.600 -0.095 0.000 1.031 160 K CA -0.473 55.730 56.287 -0.139 0.000 1.019 160 K CB 0.582 33.030 32.500 -0.087 0.000 0.918 160 K HN 0.768 nan 8.250 nan 0.000 0.476 161 L N 4.977 126.149 121.223 -0.085 0.000 2.601 161 L HA 0.056 4.395 4.340 -0.001 0.000 0.277 161 L C 1.074 177.922 176.870 -0.036 0.000 1.219 161 L CA 2.223 57.027 54.840 -0.060 0.000 0.915 161 L CB 0.209 42.230 42.059 -0.063 0.000 1.160 161 L HN 1.003 nan 8.230 nan 0.000 0.494 162 G N 2.684 111.466 108.800 -0.029 0.000 2.218 162 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.216 162 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.216 162 G C 0.210 175.105 174.900 -0.008 0.000 0.994 162 G CA -0.133 44.959 45.100 -0.014 0.000 0.637 162 G HN 0.544 nan 8.290 nan 0.000 0.505 163 K N 0.995 121.386 120.400 -0.015 0.000 2.130 163 K HA 0.560 4.880 4.320 -0.001 0.000 0.268 163 K C 0.465 177.062 176.600 -0.005 0.000 0.983 163 K CA -0.915 55.355 56.287 -0.027 0.000 0.893 163 K CB 1.582 34.047 32.500 -0.059 0.000 1.066 163 K HN 0.130 nan 8.250 nan 0.000 0.450 164 I N 5.006 125.568 120.570 -0.013 0.000 2.517 164 I HA 0.034 4.204 4.170 -0.001 0.000 0.285 164 I C -1.859 174.226 176.117 -0.053 0.000 1.106 164 I CA -2.443 58.860 61.300 0.005 0.000 1.402 164 I CB 0.083 38.090 38.000 0.012 0.000 1.399 164 I HN 0.142 nan 8.210 nan 0.000 0.535 165 P HA 0.117 nan 4.420 nan 0.000 0.268 165 P C -0.086 177.133 177.300 -0.134 0.000 1.541 165 P CA -0.097 62.917 63.100 -0.143 0.000 1.093 165 P CB -0.183 31.384 31.700 -0.222 0.000 1.551 166 T N -1.337 113.150 114.554 -0.111 0.000 2.889 166 T HA 0.302 4.652 4.350 -0.001 0.000 0.278 166 T C 1.393 176.057 174.700 -0.060 0.000 0.995 166 T CA -0.685 61.364 62.100 -0.086 0.000 0.966 166 T CB 0.250 69.070 68.868 -0.080 0.000 1.237 166 T HN -0.072 nan 8.240 nan 0.000 0.591 167 V N 1.153 121.053 119.914 -0.023 0.000 2.261 167 V HA -0.137 3.983 4.120 -0.001 0.000 0.246 167 V C 2.770 178.878 176.094 0.024 0.000 1.047 167 V CA 2.069 64.385 62.300 0.027 0.000 1.015 167 V CB -0.968 30.867 31.823 0.021 0.000 0.642 167 V HN 0.897 nan 8.190 nan 0.000 0.446 168 E N -0.154 120.035 120.200 -0.019 0.000 2.158 168 E HA -0.143 4.207 4.350 -0.001 0.000 0.191 168 E C 2.049 178.622 176.600 -0.045 0.000 0.982 168 E CA 0.847 57.229 56.400 -0.031 0.000 0.823 168 E CB -0.204 29.470 29.700 -0.043 0.000 0.766 168 E HN 0.514 nan 8.360 nan 0.000 0.468 169 N N 0.845 119.506 118.700 -0.065 0.000 2.188 169 N HA -0.042 4.698 4.740 -0.001 0.000 0.184 169 N C 0.534 175.980 175.510 -0.108 0.000 1.018 169 N CA 0.474 53.473 53.050 -0.086 0.000 0.858 169 N CB -0.049 38.380 38.487 -0.097 0.000 0.989 169 N HN -0.071 nan 8.380 nan 0.000 0.426 170 S N 0.433 116.063 115.700 -0.117 0.000 2.584 170 S HA 0.211 4.681 4.470 -0.001 0.000 0.270 170 S C 0.374 174.896 174.600 -0.130 0.000 1.346 170 S CA -0.344 57.742 58.200 -0.189 0.000 1.018 170 S CB 1.221 64.248 63.200 -0.288 0.000 0.899 170 S HN 0.203 nan 8.310 nan 0.000 0.542 171 I N 1.207 121.628 120.570 -0.248 0.000 2.509 171 I HA 0.484 4.654 4.170 -0.001 0.000 0.293 171 I C -1.507 174.395 176.117 -0.359 0.000 1.020 171 I CA -1.015 60.148 61.300 -0.229 0.000 1.088 171 I CB 0.897 38.680 38.000 -0.362 0.000 1.267 171 I HN 0.492 nan 8.210 nan 0.000 0.430 172 F N 6.533 126.261 119.950 -0.370 0.000 2.411 172 F HA 0.337 4.864 4.527 -0.000 0.000 0.355 172 F C 1.238 176.879 175.800 -0.265 0.000 1.117 172 F CA -0.383 57.464 58.000 -0.255 0.000 1.139 172 F CB 0.698 39.596 39.000 -0.170 0.000 1.120 172 F HN 0.553 nan 8.300 nan 0.000 0.493 173 H N 3.601 122.691 119.070 0.034 0.000 2.344 173 H HA 0.209 4.765 4.556 -0.000 0.000 0.307 173 H C 0.430 175.802 175.328 0.074 0.000 1.057 173 H CA 1.231 57.215 56.048 -0.107 0.000 1.373 173 H CB 0.515 30.076 29.762 -0.336 0.000 1.421 173 H HN 0.568 nan 8.280 nan 0.000 0.532 174 M N -1.375 118.389 119.600 0.274 0.000 2.732 174 M HA 0.598 5.077 4.480 -0.001 0.000 0.272 174 M C -1.538 174.692 176.300 -0.117 0.000 1.203 174 M CA -1.007 54.423 55.300 0.217 0.000 0.841 174 M CB 2.365 35.113 32.600 0.246 0.000 1.685 174 M HN -0.061 nan 8.290 nan 0.000 0.492 175 A N 1.667 124.241 122.820 -0.411 0.000 2.520 175 A HA 0.712 5.032 4.320 -0.001 0.000 0.245 175 A C 0.021 177.394 177.584 -0.351 0.000 1.072 175 A CA 0.484 52.071 52.037 -0.751 0.000 0.761 175 A CB -0.536 18.207 19.000 -0.428 0.000 1.004 175 A HN 1.806 nan 8.150 nan 0.000 0.499 176 A N 2.624 125.271 122.820 -0.288 0.000 2.582 176 A HA 0.568 4.888 4.320 -0.001 0.000 0.297 176 A C -0.258 177.256 177.584 -0.116 0.000 1.059 176 A CA -0.314 51.560 52.037 -0.270 0.000 0.705 176 A CB 0.488 19.395 19.000 -0.155 0.000 1.279 176 A HN 1.522 nan 8.150 nan 0.000 0.404 177 W N 1.386 122.689 121.300 0.005 0.000 2.966 177 W HA 0.565 5.225 4.660 -0.001 0.000 0.406 177 W C -0.038 176.503 176.519 0.036 0.000 1.027 177 W CA 0.208 57.562 57.345 0.015 0.000 1.930 177 W CB 0.144 29.619 29.460 0.025 0.000 1.144 177 W HN 0.921 nan 8.180 nan 0.000 0.626 178 S N 0.456 116.209 115.700 0.089 0.000 2.563 178 S HA 0.674 5.144 4.470 -0.001 0.000 0.279 178 S C -0.679 173.913 174.600 -0.013 0.000 1.155 178 S CA 0.023 58.291 58.200 0.114 0.000 0.928 178 S CB 1.183 64.492 63.200 0.182 0.000 1.107 178 S HN 0.328 nan 8.310 nan 0.000 0.462 179 G N 1.202 110.010 108.800 0.014 0.000 2.725 179 G HA2 0.815 4.774 3.960 -0.001 0.000 0.288 179 G HA3 0.815 4.774 3.960 -0.001 0.000 0.288 179 G C -1.162 173.636 174.900 -0.169 0.000 1.399 179 G CA -0.333 44.761 45.100 -0.010 0.000 0.859 179 G HN 1.142 nan 8.290 nan 0.000 0.479 180 S N -1.848 113.766 115.700 -0.143 0.000 2.595 180 S HA 0.863 5.332 4.470 -0.001 0.000 0.270 180 S C -1.150 173.377 174.600 -0.122 0.000 1.145 180 S CA 0.428 58.431 58.200 -0.329 0.000 0.825 180 S CB 1.307 64.337 63.200 -0.285 0.000 1.107 180 S HN 2.351 nan 8.310 nan 0.000 0.461 181 A N 0.728 123.481 122.820 -0.112 0.000 2.610 181 A HA 0.895 5.215 4.320 -0.001 0.000 0.291 181 A C -0.914 176.708 177.584 0.063 0.000 1.086 181 A CA -0.183 51.763 52.037 -0.152 0.000 0.677 181 A CB 0.638 19.229 19.000 -0.682 0.000 1.278 181 A HN 2.241 nan 8.150 nan 0.000 0.414 182 c N -0.783 117.893 118.600 0.127 0.000 3.302 182 c HA 0.788 5.358 4.570 -0.001 0.000 0.347 182 c C -0.731 173.304 174.090 -0.092 0.000 1.218 182 c CA -0.763 55.637 56.329 0.119 0.000 1.234 182 c CB 0.299 42.846 42.510 0.062 0.000 1.551 182 c HN 1.271 nan 8.230 nan 0.000 0.501 183 H N 0.596 119.388 119.070 -0.463 0.000 2.472 183 H HA 0.578 5.133 4.556 -0.001 0.000 0.335 183 H C 0.451 175.622 175.328 -0.262 0.000 1.136 183 H CA 0.342 55.971 56.048 -0.698 0.000 1.264 183 H CB 1.443 30.499 29.762 -1.175 0.000 1.486 183 H HN 0.844 nan 8.280 nan 0.000 0.517 184 D N 1.795 122.073 120.400 -0.203 0.000 2.431 184 D HA 0.184 4.824 4.640 -0.001 0.000 0.213 184 D C 1.419 177.861 176.300 0.236 0.000 1.130 184 D CA 0.501 54.542 54.000 0.068 0.000 0.834 184 D CB 0.676 41.559 40.800 0.139 0.000 0.985 184 D HN 0.826 nan 8.370 nan 0.000 0.504 185 G N 0.902 109.879 108.800 0.295 0.000 2.397 185 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.211 185 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.211 185 G C 1.191 176.181 174.900 0.149 0.000 1.077 185 G CA 0.199 45.442 45.100 0.238 0.000 0.649 185 G HN 0.354 nan 8.290 nan 0.000 0.511 186 K N 0.190 120.566 120.400 -0.040 0.000 2.287 186 K HA 0.422 4.741 4.320 -0.001 0.000 0.199 186 K C 0.594 177.025 176.600 -0.283 0.000 1.061 186 K CA 1.062 57.259 56.287 -0.149 0.000 0.976 186 K CB 0.711 33.055 32.500 -0.261 0.000 0.898 186 K HN 0.352 nan 8.250 nan 0.000 0.492 187 E N -0.824 118.979 120.200 -0.662 0.000 2.388 187 E HA 0.134 4.484 4.350 -0.001 0.000 0.281 187 E C -1.970 174.037 176.600 -0.989 0.000 1.046 187 E CA -0.623 55.307 56.400 -0.784 0.000 0.825 187 E CB 0.462 29.723 29.700 -0.732 0.000 1.243 187 E HN 0.003 nan 8.360 nan 0.000 0.438 188 W N 2.162 123.079 121.300 -0.639 0.000 2.303 188 W HA 0.348 5.008 4.660 -0.000 0.000 0.318 188 W C 0.120 176.238 176.519 -0.667 0.000 1.362 188 W CA 0.098 57.098 57.345 -0.575 0.000 1.234 188 W CB 1.221 30.340 29.460 -0.569 0.000 1.248 188 W HN 0.215 nan 8.180 nan 0.000 0.546 189 T N 4.153 118.566 114.554 -0.236 0.000 2.795 189 T HA 0.344 4.693 4.350 -0.001 0.000 0.282 189 T C -1.106 173.401 174.700 -0.322 0.000 0.980 189 T CA -0.394 61.637 62.100 -0.115 0.000 1.012 189 T CB 0.289 69.188 68.868 0.051 0.000 0.936 189 T HN 0.053 nan 8.240 nan 0.000 0.457 190 Y N 2.297 122.613 120.300 0.027 0.000 2.341 190 Y HA 0.632 5.182 4.550 -0.000 0.000 0.338 190 Y C -0.118 175.741 175.900 -0.069 0.000 0.965 190 Y CA -1.241 56.804 58.100 -0.092 0.000 1.108 190 Y CB 0.818 39.168 38.460 -0.184 0.000 1.180 190 Y HN 0.449 nan 8.280 nan 0.000 0.458 191 I N 2.470 123.065 120.570 0.042 0.000 2.404 191 I HA 0.758 4.928 4.170 -0.001 0.000 0.293 191 I C 0.157 176.262 176.117 -0.019 0.000 0.992 191 I CA -0.269 61.029 61.300 -0.003 0.000 1.149 191 I CB 2.105 40.072 38.000 -0.055 0.000 1.315 191 I HN 0.782 nan 8.210 nan 0.000 0.446 192 G N 5.082 113.857 108.800 -0.043 0.000 2.711 192 G HA2 0.560 4.520 3.960 -0.001 0.000 0.288 192 G HA3 0.560 4.520 3.960 -0.001 0.000 0.288 192 G C -1.574 173.203 174.900 -0.206 0.000 1.451 192 G CA -0.414 44.625 45.100 -0.102 0.000 1.186 192 G HN 0.311 nan 8.290 nan 0.000 0.560 193 V N 3.595 123.306 119.914 -0.338 0.000 2.407 193 V HA 0.591 4.711 4.120 -0.001 0.000 0.278 193 V C -0.260 175.157 176.094 -1.129 0.000 1.037 193 V CA -0.374 61.587 62.300 -0.565 0.000 0.900 193 V CB 1.185 32.687 31.823 -0.534 0.000 0.983 193 V HN 0.954 nan 8.190 nan 0.000 0.459 194 D N 2.886 122.726 120.400 -0.934 0.000 2.798 194 D HA 0.800 5.440 4.640 -0.001 0.000 0.308 194 D C -0.016 176.149 176.300 -0.226 0.000 1.187 194 D CA 0.025 53.417 54.000 -1.013 0.000 1.033 194 D CB 1.780 42.260 40.800 -0.533 0.000 1.445 194 D HN 1.092 nan 8.370 nan 0.000 0.550 195 G N -0.890 108.030 108.800 0.199 0.000 2.462 195 G HA2 0.151 4.111 3.960 -0.001 0.000 0.685 195 G HA3 0.151 4.111 3.960 -0.001 0.000 0.685 195 G C -2.955 172.172 174.900 0.379 0.000 1.295 195 G CA -0.517 44.729 45.100 0.244 0.000 0.941 195 G HN 0.652 nan 8.290 nan 0.000 0.554 196 P HA 0.230 nan 4.420 nan 0.000 0.270 196 P C 0.838 178.235 177.300 0.160 0.000 1.223 196 P CA 0.054 63.248 63.100 0.156 0.000 0.785 196 P CB 0.685 32.443 31.700 0.096 0.000 0.923 197 E N 1.054 121.284 120.200 0.050 0.000 2.130 197 E HA -0.232 4.118 4.350 -0.001 0.000 0.196 197 E C 1.300 177.922 176.600 0.036 0.000 0.998 197 E CA 1.901 58.298 56.400 -0.005 0.000 0.806 197 E CB -0.320 29.340 29.700 -0.068 0.000 0.738 197 E HN 0.669 nan 8.360 nan 0.000 0.459 198 N N -0.736 117.988 118.700 0.040 0.000 2.280 198 N HA -0.030 4.710 4.740 -0.001 0.000 0.192 198 N C 0.453 175.991 175.510 0.048 0.000 1.109 198 N CA 0.055 53.123 53.050 0.031 0.000 0.855 198 N CB 0.471 38.969 38.487 0.019 0.000 0.974 198 N HN -0.118 nan 8.380 nan 0.000 0.482 199 N N 0.315 119.064 118.700 0.081 0.000 2.657 199 N HA 0.192 4.932 4.740 -0.001 0.000 0.234 199 N C -1.083 174.507 175.510 0.134 0.000 1.433 199 N CA -0.191 52.916 53.050 0.095 0.000 1.078 199 N CB 0.540 39.075 38.487 0.080 0.000 1.508 199 N HN 0.366 nan 8.380 nan 0.000 0.547 200 A N 0.383 123.308 122.820 0.175 0.000 2.387 200 A HA 0.542 4.862 4.320 -0.001 0.000 0.251 200 A C -0.215 177.423 177.584 0.090 0.000 1.113 200 A CA 0.099 52.264 52.037 0.212 0.000 0.794 200 A CB 0.307 19.544 19.000 0.394 0.000 1.069 200 A HN 0.480 nan 8.150 nan 0.000 0.506 201 L N -0.028 121.186 121.223 -0.015 0.000 2.596 201 L HA 0.509 4.849 4.340 -0.001 0.000 0.265 201 L C -0.999 175.788 176.870 -0.138 0.000 0.962 201 L CA -0.248 54.544 54.840 -0.081 0.000 0.891 201 L CB 1.569 43.573 42.059 -0.091 0.000 1.248 201 L HN 0.730 nan 8.230 nan 0.000 0.410 202 L N 5.104 126.277 121.223 -0.082 0.000 2.331 202 L HA 0.491 4.831 4.340 -0.001 0.000 0.278 202 L C -0.711 176.124 176.870 -0.059 0.000 1.106 202 L CA 0.144 54.938 54.840 -0.077 0.000 0.824 202 L CB 0.269 42.326 42.059 -0.003 0.000 1.142 202 L HN 0.645 nan 8.230 nan 0.000 0.443 203 K N 6.286 126.653 120.400 -0.054 0.000 2.316 203 K HA 0.615 4.935 4.320 -0.001 0.000 0.251 203 K C -1.315 175.311 176.600 0.043 0.000 0.934 203 K CA -0.670 55.621 56.287 0.006 0.000 0.802 203 K CB 2.484 35.001 32.500 0.027 0.000 1.171 203 K HN 0.499 nan 8.250 nan 0.000 0.426 204 I N 1.845 122.463 120.570 0.080 0.000 2.498 204 I HA 0.348 4.518 4.170 -0.001 0.000 0.290 204 I C -0.701 175.482 176.117 0.110 0.000 1.032 204 I CA -0.746 60.600 61.300 0.077 0.000 1.073 204 I CB 2.044 40.068 38.000 0.039 0.000 1.251 204 I HN 0.423 nan 8.210 nan 0.000 0.426 205 K N 5.120 125.583 120.400 0.104 0.000 2.397 205 K HA 0.415 4.735 4.320 -0.001 0.000 0.253 205 K C -1.955 174.770 176.600 0.208 0.000 0.932 205 K CA -0.651 55.657 56.287 0.035 0.000 0.795 205 K CB 1.824 34.244 32.500 -0.133 0.000 1.159 205 K HN 0.501 nan 8.250 nan 0.000 0.424 206 Y N 4.266 124.580 120.300 0.024 0.000 2.388 206 Y HA 0.341 4.890 4.550 -0.001 0.000 0.328 206 Y C 0.630 176.582 175.900 0.086 0.000 0.963 206 Y CA 0.665 58.783 58.100 0.031 0.000 1.240 206 Y CB 1.056 39.521 38.460 0.009 0.000 1.118 206 Y HN 1.003 nan 8.280 nan 0.000 0.484 207 G N 4.810 113.571 108.800 -0.066 0.000 2.677 207 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.321 207 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.321 207 G C 0.949 175.952 174.900 0.172 0.000 1.181 207 G CA 0.901 46.048 45.100 0.080 0.000 0.965 207 G HN 0.509 nan 8.290 nan 0.000 0.548 208 E N 1.487 121.727 120.200 0.066 0.000 2.431 208 E HA 0.471 4.821 4.350 -0.001 0.000 0.200 208 E C 1.391 177.969 176.600 -0.037 0.000 0.995 208 E CA 0.771 57.185 56.400 0.022 0.000 0.915 208 E CB 0.462 30.190 29.700 0.048 0.000 0.930 208 E HN 0.887 nan 8.360 nan 0.000 0.496 209 A N 0.909 123.734 122.820 0.008 0.000 2.309 209 A HA 0.432 4.751 4.320 -0.001 0.000 0.298 209 A C -0.909 176.655 177.584 -0.033 0.000 1.165 209 A CA -0.384 51.684 52.037 0.051 0.000 0.821 209 A CB -0.014 19.062 19.000 0.127 0.000 1.102 209 A HN -0.001 nan 8.150 nan 0.000 0.500 210 Y N 1.720 122.087 120.300 0.112 0.000 2.393 210 Y HA 0.263 4.812 4.550 -0.001 0.000 0.338 210 Y C 1.722 177.671 175.900 0.081 0.000 1.029 210 Y CA 0.732 58.889 58.100 0.095 0.000 1.239 210 Y CB 1.092 39.592 38.460 0.066 0.000 1.170 210 Y HN 0.808 nan 8.280 nan 0.000 0.515 211 T N -2.367 112.293 114.554 0.177 0.000 2.999 211 T HA 0.209 4.559 4.350 -0.001 0.000 0.247 211 T C 0.013 174.758 174.700 0.074 0.000 1.012 211 T CA 0.193 62.358 62.100 0.108 0.000 1.048 211 T CB 0.554 69.463 68.868 0.069 0.000 1.020 211 T HN 0.485 nan 8.240 nan 0.000 0.478 212 D N 0.350 120.795 120.400 0.076 0.000 2.710 212 D HA 0.476 5.116 4.640 -0.001 0.000 0.276 212 D C -1.455 174.870 176.300 0.041 0.000 1.267 212 D CA -0.051 53.978 54.000 0.048 0.000 0.772 212 D CB 2.124 42.939 40.800 0.025 0.000 1.299 212 D HN 0.367 nan 8.370 nan 0.000 0.421 213 T N -1.778 112.786 114.554 0.017 0.000 2.843 213 T HA 0.664 5.014 4.350 -0.001 0.000 0.302 213 T C -1.599 173.098 174.700 -0.006 0.000 1.232 213 T CA -0.656 61.425 62.100 -0.031 0.000 1.009 213 T CB 1.558 70.340 68.868 -0.143 0.000 1.254 213 T HN 0.340 nan 8.240 nan 0.000 0.504 214 Y N 0.689 120.888 120.300 -0.169 0.000 2.477 214 Y HA 0.558 5.107 4.550 -0.001 0.000 0.347 214 Y C -0.286 175.521 175.900 -0.156 0.000 0.981 214 Y CA -0.803 57.238 58.100 -0.098 0.000 1.033 214 Y CB 1.737 40.183 38.460 -0.023 0.000 1.245 214 Y HN 0.823 nan 8.280 nan 0.000 0.455 215 H N 2.026 120.935 119.070 -0.267 0.000 2.496 215 H HA 0.209 4.764 4.556 -0.001 0.000 0.342 215 H C -0.313 175.049 175.328 0.055 0.000 1.170 215 H CA -0.521 55.476 56.048 -0.085 0.000 1.274 215 H CB 2.088 31.771 29.762 -0.132 0.000 1.538 215 H HN 0.600 nan 8.280 nan 0.000 0.542 216 S N 1.327 117.150 115.700 0.205 0.000 2.546 216 S HA -0.074 4.396 4.470 -0.001 0.000 0.290 216 S C 0.593 175.285 174.600 0.154 0.000 1.290 216 S CA 0.057 58.335 58.200 0.131 0.000 1.069 216 S CB -0.195 63.050 63.200 0.075 0.000 0.846 216 S HN 0.641 nan 8.310 nan 0.000 0.495 217 Y N 2.503 122.878 120.300 0.124 0.000 2.430 217 Y HA 0.659 5.209 4.550 -0.001 0.000 0.254 217 Y C 1.157 177.105 175.900 0.079 0.000 1.088 217 Y CA 0.071 58.233 58.100 0.103 0.000 1.267 217 Y CB -0.179 38.379 38.460 0.163 0.000 1.204 217 Y HN 0.585 nan 8.280 nan 0.000 0.515 218 A N 0.464 123.111 122.820 -0.287 0.000 2.538 218 A HA 0.266 4.586 4.320 -0.001 0.000 0.269 218 A C 0.339 177.870 177.584 -0.089 0.000 1.231 218 A CA -0.105 51.858 52.037 -0.123 0.000 0.948 218 A CB -0.953 17.951 19.000 -0.161 0.000 1.110 218 A HN 0.500 nan 8.150 nan 0.000 0.529 219 N N 0.474 119.129 118.700 -0.075 0.000 2.701 219 N HA -0.198 4.542 4.740 -0.001 0.000 0.250 219 N C -0.398 175.095 175.510 -0.030 0.000 1.046 219 N CA 1.081 54.115 53.050 -0.027 0.000 0.733 219 N CB -0.936 37.552 38.487 0.001 0.000 0.973 219 N HN 0.458 nan 8.380 nan 0.000 0.541 220 N N 0.724 119.390 118.700 -0.058 0.000 2.707 220 N HA 0.309 5.049 4.740 -0.001 0.000 0.249 220 N C -0.867 174.621 175.510 -0.036 0.000 1.299 220 N CA -0.497 52.529 53.050 -0.041 0.000 0.769 220 N CB 0.168 38.631 38.487 -0.039 0.000 1.236 220 N HN 0.273 nan 8.380 nan 0.000 0.524 221 I N 0.966 121.539 120.570 0.005 0.000 7.356 221 I HA -0.321 3.848 4.170 -0.001 0.000 0.126 221 I C -0.126 176.062 176.117 0.118 0.000 1.829 221 I CA -0.030 61.307 61.300 0.062 0.000 2.068 221 I CB -0.655 37.328 38.000 -0.027 0.000 3.620 221 I HN 0.379 nan 8.210 nan 0.000 0.179 222 L N 5.023 126.331 121.223 0.142 0.000 2.660 222 L HA 0.131 4.471 4.340 -0.001 0.000 0.272 222 L C 0.773 177.765 176.870 0.205 0.000 1.194 222 L CA 1.250 56.153 54.840 0.106 0.000 0.945 222 L CB 0.102 42.220 42.059 0.098 0.000 1.212 222 L HN 0.308 nan 8.230 nan 0.000 0.490 223 R N 2.593 123.170 120.500 0.128 0.000 2.854 223 R HA 0.685 5.025 4.340 -0.001 0.000 0.271 223 R C -0.236 176.088 176.300 0.040 0.000 0.996 223 R CA -0.414 55.770 56.100 0.141 0.000 0.961 223 R CB 2.010 32.388 30.300 0.129 0.000 1.182 223 R HN 0.727 nan 8.270 nan 0.000 0.479 224 T N -1.079 113.484 114.554 0.015 0.000 2.718 224 T HA 0.155 4.504 4.350 -0.001 0.000 0.267 224 T C 0.666 175.326 174.700 -0.067 0.000 0.957 224 T CA -0.353 61.713 62.100 -0.058 0.000 1.025 224 T CB 1.279 70.088 68.868 -0.098 0.000 1.355 224 T HN 0.565 nan 8.240 nan 0.000 0.572 225 Q N -0.344 119.378 119.800 -0.131 0.000 2.170 225 Q HA -0.025 4.315 4.340 -0.001 0.000 0.203 225 Q C 0.127 176.037 176.000 -0.150 0.000 0.976 225 Q CA 1.265 56.983 55.803 -0.142 0.000 0.858 225 Q CB -0.021 28.612 28.738 -0.175 0.000 0.907 225 Q HN 0.682 nan 8.270 nan 0.000 0.433 226 E N -0.859 119.215 120.200 -0.210 0.000 3.170 226 E HA -0.181 4.169 4.350 -0.001 0.000 0.284 226 E C -1.087 175.196 176.600 -0.528 0.000 0.967 226 E CA 0.964 57.239 56.400 -0.208 0.000 0.919 226 E CB -1.300 28.459 29.700 0.099 0.000 1.469 226 E HN 0.469 nan 8.360 nan 0.000 0.444 227 S N -2.871 112.356 115.700 -0.789 0.000 2.727 227 S HA 0.815 5.285 4.470 -0.001 0.000 0.278 227 S C -0.123 174.052 174.600 -0.708 0.000 1.186 227 S CA -0.872 56.780 58.200 -0.912 0.000 0.836 227 S CB 1.236 64.323 63.200 -0.188 0.000 1.186 227 S HN 0.628 nan 8.310 nan 0.000 0.499 228 A N 0.557 123.256 122.820 -0.202 0.000 2.540 228 A HA 0.464 4.784 4.320 -0.001 0.000 0.239 228 A C 0.965 178.540 177.584 -0.014 0.000 1.061 228 A CA -0.103 51.957 52.037 0.039 0.000 0.758 228 A CB -1.446 17.707 19.000 0.256 0.000 0.991 228 A HN 1.483 nan 8.150 nan 0.000 0.502 229 c N 1.782 120.374 118.600 -0.012 0.000 2.641 229 c HA 0.543 5.113 4.570 -0.001 0.000 0.318 229 c C 0.321 174.437 174.090 0.043 0.000 1.490 229 c CA -1.282 55.048 56.329 0.002 0.000 2.260 229 c CB -0.089 42.414 42.510 -0.011 0.000 2.103 229 c HN 0.794 nan 8.230 nan 0.000 0.641 230 N N -0.278 118.444 118.700 0.036 0.000 2.480 230 N HA 0.379 5.119 4.740 -0.001 0.000 0.289 230 N C -1.555 174.098 175.510 0.239 0.000 1.073 230 N CA -0.164 52.917 53.050 0.052 0.000 0.885 230 N CB 1.675 39.933 38.487 -0.382 0.000 1.421 230 N HN 0.727 nan 8.380 nan 0.000 0.503 231 c N 2.466 121.253 118.600 0.312 0.000 2.341 231 c HA 0.664 5.234 4.570 -0.001 0.000 0.338 231 c C 0.615 174.807 174.090 0.171 0.000 1.257 231 c CA -0.814 55.636 56.329 0.201 0.000 1.883 231 c CB -0.130 42.401 42.510 0.035 0.000 2.334 231 c HN 0.691 nan 8.230 nan 0.000 0.524 232 I N 1.860 122.448 120.570 0.029 0.000 2.548 232 I HA 0.563 4.732 4.170 -0.001 0.000 0.287 232 I C 0.733 176.581 176.117 -0.448 0.000 1.103 232 I CA 0.515 61.648 61.300 -0.278 0.000 1.049 232 I CB 1.182 39.090 38.000 -0.154 0.000 1.232 232 I HN 0.970 nan 8.210 nan 0.000 0.429 233 G N 4.728 112.977 108.800 -0.918 0.000 2.283 233 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.280 233 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.280 233 G C 1.044 175.301 174.900 -1.071 0.000 1.029 233 G CA 0.501 45.140 45.100 -0.769 0.000 0.840 233 G HN 2.059 nan 8.290 nan 0.000 0.505 234 G N -1.487 106.656 108.800 -1.095 0.000 2.179 234 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.260 234 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.260 234 G C 0.116 174.506 174.900 -0.850 0.000 0.977 234 G CA 0.418 44.572 45.100 -1.577 0.000 0.641 234 G HN 1.103 nan 8.290 nan 0.000 0.533 235 N N 0.552 118.933 118.700 -0.532 0.000 2.485 235 N HA 0.414 5.154 4.740 -0.001 0.000 0.243 235 N C -0.005 175.351 175.510 -0.256 0.000 0.987 235 N CA 0.019 52.830 53.050 -0.399 0.000 0.940 235 N CB 1.084 39.370 38.487 -0.334 0.000 1.122 235 N HN 0.233 nan 8.380 nan 0.000 0.509 236 c N 2.694 121.130 118.600 -0.274 0.000 2.435 236 c HA 0.372 4.942 4.570 -0.001 0.000 0.375 236 c C 0.152 174.102 174.090 -0.233 0.000 1.281 236 c CA -0.638 55.613 56.329 -0.130 0.000 1.963 236 c CB -1.426 41.026 42.510 -0.096 0.000 2.490 236 c HN 0.532 nan 8.230 nan 0.000 0.557 237 Y N 2.586 122.855 120.300 -0.052 0.000 2.352 237 Y HA 0.644 5.193 4.550 -0.001 0.000 0.339 237 Y C -0.034 175.886 175.900 0.034 0.000 0.992 237 Y CA -0.663 57.424 58.100 -0.021 0.000 1.100 237 Y CB 1.181 39.601 38.460 -0.066 0.000 1.192 237 Y HN 0.557 nan 8.280 nan 0.000 0.458 238 L N 5.208 126.545 121.223 0.189 0.000 2.438 238 L HA 0.500 4.840 4.340 -0.001 0.000 0.270 238 L C -0.922 175.880 176.870 -0.113 0.000 0.972 238 L CA -0.796 54.071 54.840 0.044 0.000 0.831 238 L CB 1.577 43.593 42.059 -0.072 0.000 1.273 238 L HN 0.700 nan 8.230 nan 0.000 0.405 239 M N 6.447 125.845 119.600 -0.336 0.000 2.228 239 M HA 0.412 4.892 4.480 -0.001 0.000 0.351 239 M C -0.931 175.116 176.300 -0.422 0.000 1.233 239 M CA -0.108 54.688 55.300 -0.839 0.000 1.129 239 M CB 0.468 32.605 32.600 -0.772 0.000 1.604 239 M HN 0.717 nan 8.290 nan 0.000 0.457 240 I N 1.218 121.556 120.570 -0.387 0.000 2.730 240 I HA 0.663 4.832 4.170 -0.001 0.000 0.298 240 I C -0.816 175.263 176.117 -0.064 0.000 1.089 240 I CA -0.587 60.613 61.300 -0.167 0.000 1.041 240 I CB 2.431 40.366 38.000 -0.108 0.000 1.235 240 I HN 0.543 nan 8.210 nan 0.000 0.423 241 T N 2.083 116.641 114.554 0.007 0.000 2.901 241 T HA 0.502 4.852 4.350 -0.001 0.000 0.293 241 T C -1.792 172.900 174.700 -0.013 0.000 1.084 241 T CA -0.231 61.899 62.100 0.050 0.000 1.008 241 T CB 1.711 70.569 68.868 -0.018 0.000 1.170 241 T HN 0.823 nan 8.240 nan 0.000 0.509 242 D N -0.107 120.222 120.400 -0.118 0.000 2.931 242 D HA 0.630 5.270 4.640 -0.001 0.000 0.215 242 D C -0.434 175.732 176.300 -0.223 0.000 1.297 242 D CA 0.391 54.201 54.000 -0.316 0.000 0.892 242 D CB 1.709 41.919 40.800 -0.983 0.000 1.642 242 D HN 1.015 nan 8.370 nan 0.000 0.560 243 G N 0.681 109.390 108.800 -0.153 0.000 2.337 243 G HA2 0.337 4.297 3.960 -0.001 0.000 0.298 243 G HA3 0.337 4.297 3.960 -0.001 0.000 0.298 243 G C -1.115 173.746 174.900 -0.066 0.000 1.335 243 G CA -0.324 44.713 45.100 -0.105 0.000 0.875 243 G HN 0.392 nan 8.290 nan 0.000 0.579 244 S N -0.718 114.966 115.700 -0.027 0.000 2.576 244 S HA 0.523 4.993 4.470 -0.001 0.000 0.276 244 S C 1.737 176.373 174.600 0.059 0.000 1.339 244 S CA 0.892 59.097 58.200 0.009 0.000 1.039 244 S CB 1.056 64.269 63.200 0.021 0.000 0.902 244 S HN 1.987 nan 8.310 nan 0.000 0.516 245 A N 3.155 126.012 122.820 0.061 0.000 2.119 245 A HA 0.126 4.445 4.320 -0.001 0.000 0.217 245 A C 1.502 179.125 177.584 0.064 0.000 1.153 245 A CA 1.139 53.241 52.037 0.107 0.000 0.692 245 A CB -0.233 18.795 19.000 0.046 0.000 0.799 245 A HN 0.752 nan 8.150 nan 0.000 0.458 246 S N -1.581 114.125 115.700 0.010 0.000 2.846 246 S HA 0.506 4.976 4.470 -0.001 0.000 0.249 246 S C 0.575 175.107 174.600 -0.113 0.000 1.028 246 S CA 0.033 58.177 58.200 -0.093 0.000 1.043 246 S CB 0.667 63.825 63.200 -0.070 0.000 0.990 246 S HN 0.808 nan 8.310 nan 0.000 0.564 247 G N 1.100 109.901 108.800 0.002 0.000 2.896 247 G HA2 0.516 4.476 3.960 -0.001 0.000 0.247 247 G HA3 0.516 4.476 3.960 -0.001 0.000 0.247 247 G C -1.323 173.732 174.900 0.260 0.000 1.187 247 G CA -0.723 44.436 45.100 0.098 0.000 0.837 247 G HN 0.132 nan 8.290 nan 0.000 0.559 248 I N 1.823 122.525 120.570 0.220 0.000 2.533 248 I HA 0.310 4.479 4.170 -0.001 0.000 0.284 248 I C 0.035 176.150 176.117 -0.003 0.000 1.109 248 I CA 0.354 61.761 61.300 0.178 0.000 1.412 248 I CB 0.663 38.737 38.000 0.124 0.000 1.396 248 I HN 0.128 nan 8.210 nan 0.000 0.543 249 S N 5.393 120.979 115.700 -0.190 0.000 2.128 249 S HA 0.132 4.601 4.470 -0.001 0.000 0.157 249 S C 0.172 174.688 174.600 -0.140 0.000 1.650 249 S CA -0.624 57.385 58.200 -0.319 0.000 1.269 249 S CB 0.017 62.742 63.200 -0.790 0.000 1.227 249 S HN 0.591 nan 8.310 nan 0.000 0.405 250 E N 2.264 122.481 120.200 0.029 0.000 2.383 250 E HA 0.095 4.445 4.350 -0.001 0.000 0.257 250 E C 0.626 177.333 176.600 0.177 0.000 1.079 250 E CA -0.292 56.175 56.400 0.111 0.000 0.934 250 E CB 0.181 29.970 29.700 0.149 0.000 0.978 250 E HN 0.723 nan 8.360 nan 0.000 0.462 251 C N 3.660 123.025 119.300 0.108 0.000 2.480 251 C HA 0.671 5.130 4.460 -0.001 0.000 0.358 251 C C 0.221 175.240 174.990 0.048 0.000 1.309 251 C CA -0.729 58.333 59.018 0.074 0.000 2.465 251 C CB 0.533 28.250 27.740 -0.038 0.000 2.379 251 C HN 0.879 nan 8.230 nan 0.000 0.642 252 R N -0.482 119.968 120.500 -0.084 0.000 2.817 252 R HA 0.703 5.042 4.340 -0.001 0.000 0.268 252 R C -1.727 174.372 176.300 -0.335 0.000 1.027 252 R CA -0.478 55.535 56.100 -0.145 0.000 0.928 252 R CB 1.677 31.824 30.300 -0.255 0.000 1.228 252 R HN 0.757 nan 8.270 nan 0.000 0.469 253 F N 1.284 121.120 119.950 -0.192 0.000 2.508 253 F HA 0.497 5.024 4.527 -0.001 0.000 0.325 253 F C -0.302 175.339 175.800 -0.266 0.000 1.090 253 F CA -0.694 57.207 58.000 -0.166 0.000 0.945 253 F CB 1.462 40.423 39.000 -0.064 0.000 1.156 253 F HN 0.015 nan 8.300 nan 0.000 0.463 254 L N 2.858 124.011 121.223 -0.117 0.000 2.322 254 L HA 0.510 4.849 4.340 -0.001 0.000 0.279 254 L C -0.414 176.351 176.870 -0.175 0.000 1.036 254 L CA -0.940 53.769 54.840 -0.219 0.000 0.807 254 L CB 1.873 43.751 42.059 -0.302 0.000 1.226 254 L HN 0.521 nan 8.230 nan 0.000 0.433 255 K N 3.764 124.001 120.400 -0.272 0.000 2.339 255 K HA 0.607 4.927 4.320 -0.001 0.000 0.264 255 K C -1.266 175.110 176.600 -0.374 0.000 0.986 255 K CA -0.417 55.574 56.287 -0.493 0.000 0.866 255 K CB 1.060 33.237 32.500 -0.538 0.000 1.103 255 K HN 0.511 nan 8.250 nan 0.000 0.441 256 I N 3.956 124.300 120.570 -0.377 0.000 2.433 256 I HA 0.418 4.587 4.170 -0.001 0.000 0.292 256 I C -0.330 175.599 176.117 -0.313 0.000 1.001 256 I CA -0.907 60.227 61.300 -0.277 0.000 1.119 256 I CB 1.948 39.826 38.000 -0.204 0.000 1.289 256 I HN 0.517 nan 8.210 nan 0.000 0.438 257 R N 4.820 125.141 120.500 -0.297 0.000 2.513 257 R HA 0.320 4.659 4.340 -0.001 0.000 0.301 257 R C -0.386 175.686 176.300 -0.381 0.000 0.968 257 R CA -0.422 55.475 56.100 -0.339 0.000 0.872 257 R CB 1.087 31.206 30.300 -0.301 0.000 1.177 257 R HN 0.664 nan 8.270 nan 0.000 0.444 258 E N 2.484 122.367 120.200 -0.529 0.000 2.294 258 E HA -0.278 4.072 4.350 -0.001 0.000 0.228 258 E C 0.512 176.491 176.600 -1.035 0.000 1.253 258 E CA 1.089 56.861 56.400 -1.047 0.000 0.716 258 E CB -1.006 28.394 29.700 -0.500 0.000 1.184 258 E HN 1.121 nan 8.360 nan 0.000 0.374 259 G N -0.461 107.923 108.800 -0.693 0.000 2.176 259 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.253 259 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.253 259 G C 0.146 174.949 174.900 -0.162 0.000 0.979 259 G CA 0.394 45.320 45.100 -0.290 0.000 0.641 259 G HN 0.281 nan 8.290 nan 0.000 0.530 260 R N -0.456 119.928 120.500 -0.193 0.000 2.562 260 R HA 0.616 4.956 4.340 -0.001 0.000 0.298 260 R C 0.171 176.399 176.300 -0.120 0.000 0.961 260 R CA -0.994 55.038 56.100 -0.115 0.000 0.881 260 R CB 1.487 31.729 30.300 -0.096 0.000 1.159 260 R HN 0.221 nan 8.270 nan 0.000 0.450 261 I N 4.605 125.133 120.570 -0.071 0.000 2.533 261 I HA 0.019 4.189 4.170 -0.001 0.000 0.284 261 I C 1.585 177.657 176.117 -0.075 0.000 1.109 261 I CA 0.423 61.677 61.300 -0.076 0.000 1.412 261 I CB 0.628 38.626 38.000 -0.003 0.000 1.396 261 I HN 0.695 nan 8.210 nan 0.000 0.543 262 I N 2.436 122.935 120.570 -0.119 0.000 4.227 262 I HA 0.414 4.584 4.170 -0.001 0.000 0.334 262 I C 0.307 176.369 176.117 -0.091 0.000 1.341 262 I CA -0.086 61.154 61.300 -0.101 0.000 1.123 262 I CB 0.310 38.236 38.000 -0.124 0.000 1.097 262 I HN 0.446 nan 8.210 nan 0.000 0.399 263 K N 1.758 122.089 120.400 -0.116 0.000 2.569 263 K HA 0.374 4.693 4.320 -0.001 0.000 0.259 263 K C -1.418 175.086 176.600 -0.160 0.000 0.932 263 K CA -0.430 55.792 56.287 -0.107 0.000 0.833 263 K CB 2.339 34.779 32.500 -0.100 0.000 1.340 263 K HN 0.100 nan 8.250 nan 0.000 0.429 264 E N 3.579 123.660 120.200 -0.197 0.000 2.174 264 E HA 0.329 4.679 4.350 -0.001 0.000 0.282 264 E C -0.675 175.558 176.600 -0.612 0.000 0.992 264 E CA -0.433 55.708 56.400 -0.432 0.000 0.803 264 E CB 1.359 30.778 29.700 -0.469 0.000 1.090 264 E HN 0.326 nan 8.360 nan 0.000 0.396 265 I N 3.868 124.122 120.570 -0.528 0.000 2.362 265 I HA 0.260 4.430 4.170 -0.001 0.000 0.289 265 I C -0.856 175.023 176.117 -0.397 0.000 0.994 265 I CA -0.743 60.349 61.300 -0.346 0.000 1.158 265 I CB 0.650 38.615 38.000 -0.057 0.000 1.315 265 I HN 0.376 nan 8.210 nan 0.000 0.451 266 F N 6.857 126.839 119.950 0.053 0.000 2.361 266 F HA 0.473 5.000 4.527 -0.001 0.000 0.364 266 F C -2.017 173.822 175.800 0.066 0.000 1.120 266 F CA -2.427 55.597 58.000 0.040 0.000 1.102 266 F CB 0.164 39.169 39.000 0.008 0.000 1.183 266 F HN 0.226 nan 8.300 nan 0.000 0.476 267 P HA 0.326 nan 4.420 nan 0.000 0.274 267 P C -0.170 177.218 177.300 0.147 0.000 1.256 267 P CA -0.365 62.845 63.100 0.183 0.000 0.795 267 P CB 0.850 32.681 31.700 0.219 0.000 1.038 268 T N -3.364 111.253 114.554 0.105 0.000 2.864 268 T HA 0.722 5.071 4.350 -0.001 0.000 0.289 268 T C 0.324 175.035 174.700 0.019 0.000 1.082 268 T CA -0.041 62.096 62.100 0.061 0.000 1.009 268 T CB 1.399 70.298 68.868 0.053 0.000 1.234 268 T HN 0.772 nan 8.240 nan 0.000 0.526 269 G N 1.020 109.806 108.800 -0.023 0.000 2.488 269 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.237 269 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.237 269 G C -0.290 174.568 174.900 -0.070 0.000 1.209 269 G CA -0.250 44.798 45.100 -0.087 0.000 0.929 269 G HN 0.894 nan 8.290 nan 0.000 0.578 270 R N 1.395 121.834 120.500 -0.103 0.000 2.459 270 R HA 0.293 4.632 4.340 -0.001 0.000 0.301 270 R C 1.392 177.694 176.300 0.003 0.000 1.286 270 R CA 0.894 56.956 56.100 -0.064 0.000 1.046 270 R CB -0.396 29.850 30.300 -0.090 0.000 1.071 270 R HN 1.278 nan 8.270 nan 0.000 0.512 271 V N 1.346 121.272 119.914 0.020 0.000 3.380 271 V HA 0.151 4.271 4.120 -0.001 0.000 0.307 271 V C 1.931 178.070 176.094 0.075 0.000 1.434 271 V CA -0.203 62.134 62.300 0.062 0.000 1.075 271 V CB 0.128 31.991 31.823 0.066 0.000 0.954 271 V HN 0.464 nan 8.190 nan 0.000 0.444 272 K N 1.252 121.688 120.400 0.059 0.000 2.034 272 K HA -0.219 4.100 4.320 -0.001 0.000 0.214 272 K C 0.687 177.428 176.600 0.235 0.000 1.051 272 K CA 2.319 58.653 56.287 0.078 0.000 0.931 272 K CB -0.142 32.329 32.500 -0.048 0.000 0.715 272 K HN 0.800 nan 8.250 nan 0.000 0.446 273 H N -1.416 117.746 119.070 0.154 0.000 3.128 273 H HA 0.240 4.796 4.556 -0.001 0.000 0.336 273 H C -1.886 173.509 175.328 0.112 0.000 1.026 273 H CA -0.709 55.438 56.048 0.165 0.000 1.376 273 H CB 1.871 31.779 29.762 0.243 0.000 1.882 273 H HN 0.030 nan 8.280 nan 0.000 0.479 274 T N 4.836 119.518 114.554 0.214 0.000 3.172 274 T HA 0.289 4.639 4.350 -0.001 0.000 0.320 274 T C -1.305 173.454 174.700 0.098 0.000 1.085 274 T CA -0.955 61.257 62.100 0.187 0.000 1.052 274 T CB 1.567 70.508 68.868 0.122 0.000 1.107 274 T HN 0.729 nan 8.240 nan 0.000 0.458 275 E N 1.218 121.493 120.200 0.125 0.000 2.413 275 E HA 0.536 4.885 4.350 -0.001 0.000 0.277 275 E C -1.138 175.482 176.600 0.034 0.000 0.958 275 E CA -1.181 55.257 56.400 0.064 0.000 0.779 275 E CB 1.313 31.077 29.700 0.107 0.000 1.278 275 E HN 0.539 nan 8.360 nan 0.000 0.456 276 E N -0.218 119.982 120.200 -0.001 0.000 2.252 276 E HA -0.199 4.151 4.350 -0.001 0.000 0.218 276 E C -0.734 175.852 176.600 -0.023 0.000 1.253 276 E CA 0.502 56.883 56.400 -0.032 0.000 0.705 276 E CB -2.038 27.617 29.700 -0.075 0.000 1.172 276 E HN 0.479 nan 8.360 nan 0.000 0.369 277 c N 1.120 119.710 118.600 -0.017 0.000 2.634 277 c HA 0.093 4.662 4.570 -0.001 0.000 0.418 277 c C 1.317 175.440 174.090 0.055 0.000 1.373 277 c CA -0.003 56.344 56.329 0.030 0.000 1.756 277 c CB -0.143 42.399 42.510 0.054 0.000 2.589 277 c HN 0.292 nan 8.230 nan 0.000 0.602 278 T N 3.874 118.499 114.554 0.119 0.000 2.811 278 T HA 0.297 4.647 4.350 -0.001 0.000 0.309 278 T C -0.024 174.815 174.700 0.231 0.000 1.005 278 T CA -0.216 61.992 62.100 0.180 0.000 0.955 278 T CB -0.081 68.942 68.868 0.258 0.000 0.970 278 T HN 0.782 nan 8.240 nan 0.000 0.496 279 c N 2.913 121.592 118.600 0.132 0.000 2.391 279 c HA 0.983 5.553 4.570 -0.001 0.000 0.339 279 c C 1.090 175.177 174.090 -0.006 0.000 1.205 279 c CA -0.612 55.770 56.329 0.089 0.000 1.937 279 c CB 0.867 43.409 42.510 0.054 0.000 2.341 279 c HN 1.052 nan 8.230 nan 0.000 0.516 280 G N 0.282 109.068 108.800 -0.023 0.000 2.695 280 G HA2 0.666 4.626 3.960 -0.001 0.000 0.290 280 G HA3 0.666 4.626 3.960 -0.001 0.000 0.290 280 G C -1.414 173.423 174.900 -0.105 0.000 1.410 280 G CA -0.499 44.590 45.100 -0.017 0.000 0.844 280 G HN 0.465 nan 8.290 nan 0.000 0.478 281 F N 1.466 121.418 119.950 0.003 0.000 2.466 281 F HA 0.410 4.936 4.527 -0.001 0.000 0.363 281 F C 1.571 177.059 175.800 -0.520 0.000 1.109 281 F CA 0.210 58.105 58.000 -0.176 0.000 1.161 281 F CB 1.592 40.538 39.000 -0.090 0.000 1.117 281 F HN 0.545 nan 8.300 nan 0.000 0.539 282 A N 2.489 124.930 122.820 -0.630 0.000 2.067 282 A HA 0.211 4.531 4.320 -0.001 0.000 0.217 282 A C 0.970 178.440 177.584 -0.190 0.000 1.156 282 A CA 1.229 52.863 52.037 -0.671 0.000 0.683 282 A CB -0.274 18.466 19.000 -0.433 0.000 0.808 282 A HN 0.737 nan 8.150 nan 0.000 0.455 283 S N -3.207 112.460 115.700 -0.055 0.000 2.680 283 S HA 0.185 4.655 4.470 -0.001 0.000 0.276 283 S C 0.024 174.628 174.600 0.007 0.000 1.189 283 S CA -0.149 58.042 58.200 -0.016 0.000 0.909 283 S CB -0.134 63.049 63.200 -0.028 0.000 1.227 283 S HN 0.010 nan 8.310 nan 0.000 0.501 284 N N 0.909 119.588 118.700 -0.035 0.000 2.459 284 N HA 0.067 4.807 4.740 -0.001 0.000 0.181 284 N C 1.625 177.132 175.510 -0.005 0.000 1.046 284 N CA 1.488 54.507 53.050 -0.052 0.000 0.904 284 N CB -0.435 38.028 38.487 -0.041 0.000 0.964 284 N HN 0.780 nan 8.380 nan 0.000 0.444 285 K N -0.222 120.176 120.400 -0.003 0.000 2.323 285 K HA 0.155 4.475 4.320 -0.001 0.000 0.197 285 K C 0.701 177.281 176.600 -0.033 0.000 1.043 285 K CA 0.628 56.907 56.287 -0.014 0.000 0.997 285 K CB 0.012 32.499 32.500 -0.021 0.000 0.807 285 K HN 0.097 nan 8.250 nan 0.000 0.497 286 T N 0.844 115.386 114.554 -0.020 0.000 2.890 286 T HA 0.537 4.887 4.350 -0.001 0.000 0.295 286 T C -0.642 173.994 174.700 -0.107 0.000 0.993 286 T CA -0.404 61.645 62.100 -0.084 0.000 0.979 286 T CB 1.127 69.944 68.868 -0.086 0.000 0.967 286 T HN 0.277 nan 8.240 nan 0.000 0.441 287 I N 3.117 123.536 120.570 -0.251 0.000 2.395 287 I HA 0.302 4.472 4.170 -0.001 0.000 0.289 287 I C 0.534 176.516 176.117 -0.225 0.000 1.023 287 I CA -0.295 60.792 61.300 -0.354 0.000 1.350 287 I CB 0.899 38.569 38.000 -0.550 0.000 1.409 287 I HN 0.539 nan 8.210 nan 0.000 0.507 288 E N 5.146 125.304 120.200 -0.071 0.000 2.212 288 E HA 0.568 4.917 4.350 -0.001 0.000 0.268 288 E C -1.491 175.140 176.600 0.052 0.000 0.902 288 E CA -0.737 55.646 56.400 -0.028 0.000 0.779 288 E CB 2.201 32.054 29.700 0.254 0.000 1.172 288 E HN 0.512 nan 8.360 nan 0.000 0.409 289 c N 1.540 119.985 118.600 -0.258 0.000 2.626 289 c HA 0.810 5.380 4.570 -0.001 0.000 0.310 289 c C -0.236 173.615 174.090 -0.398 0.000 1.191 289 c CA -0.829 55.451 56.329 -0.081 0.000 1.517 289 c CB 1.019 43.566 42.510 0.062 0.000 2.102 289 c HN 0.799 nan 8.230 nan 0.000 0.479 290 A N 1.428 124.154 122.820 -0.156 0.000 2.287 290 A HA 0.789 5.108 4.320 -0.001 0.000 0.317 290 A C -0.238 177.362 177.584 0.028 0.000 1.220 290 A CA -0.209 51.752 52.037 -0.127 0.000 0.835 290 A CB 0.114 19.019 19.000 -0.159 0.000 1.180 290 A HN 1.014 nan 8.150 nan 0.000 0.500 291 c N 0.711 119.337 118.600 0.044 0.000 2.967 291 c HA 0.801 5.370 4.570 -0.001 0.000 0.372 291 c C 0.393 174.512 174.090 0.049 0.000 1.455 291 c CA -0.870 55.491 56.329 0.053 0.000 1.638 291 c CB 1.301 43.852 42.510 0.068 0.000 2.096 291 c HN 0.942 nan 8.230 nan 0.000 0.466 292 R N 1.131 121.660 120.500 0.049 0.000 2.338 292 R HA 0.437 4.777 4.340 -0.001 0.000 0.317 292 R C -1.583 174.759 176.300 0.070 0.000 0.968 292 R CA -0.023 56.097 56.100 0.034 0.000 0.849 292 R CB 0.765 31.073 30.300 0.012 0.000 1.128 292 R HN 0.840 nan 8.270 nan 0.000 0.448 293 D N 2.887 123.281 120.400 -0.011 0.000 2.303 293 D HA 0.098 4.738 4.640 -0.001 0.000 0.236 293 D C -0.351 175.753 176.300 -0.326 0.000 1.068 293 D CA -0.371 53.536 54.000 -0.154 0.000 0.830 293 D CB 1.569 42.338 40.800 -0.052 0.000 1.109 293 D HN 0.595 nan 8.370 nan 0.000 0.496 294 N N 1.576 119.884 118.700 -0.653 0.000 2.270 294 N HA 0.097 4.836 4.740 -0.001 0.000 0.198 294 N C 0.300 175.532 175.510 -0.463 0.000 1.117 294 N CA 0.188 52.991 53.050 -0.411 0.000 0.845 294 N CB 0.557 38.916 38.487 -0.213 0.000 0.980 294 N HN 0.166 nan 8.380 nan 0.000 0.486 295 S N -1.446 113.857 115.700 -0.661 0.000 3.039 295 S HA 0.176 4.646 4.470 -0.001 0.000 0.251 295 S C 0.584 174.834 174.600 -0.583 0.000 1.064 295 S CA -0.028 57.733 58.200 -0.732 0.000 0.822 295 S CB 0.004 62.414 63.200 -1.317 0.000 0.802 295 S HN 0.249 nan 8.310 nan 0.000 0.519 296 Y N 1.486 121.694 120.300 -0.154 0.000 2.535 296 Y HA 0.472 5.021 4.550 -0.001 0.000 0.266 296 Y C 1.110 176.945 175.900 -0.108 0.000 1.088 296 Y CA 0.184 58.225 58.100 -0.099 0.000 1.285 296 Y CB 0.366 38.788 38.460 -0.064 0.000 1.166 296 Y HN 0.207 nan 8.280 nan 0.000 0.525 297 T N -1.332 113.225 114.554 0.005 0.000 2.853 297 T HA 0.645 4.994 4.350 -0.001 0.000 0.311 297 T C 0.098 174.733 174.700 -0.109 0.000 1.307 297 T CA -0.093 61.968 62.100 -0.065 0.000 1.019 297 T CB 1.470 70.302 68.868 -0.059 0.000 1.264 297 T HN -0.004 nan 8.240 nan 0.000 0.497 298 A N 2.258 124.978 122.820 -0.168 0.000 2.275 298 A HA 0.363 4.682 4.320 -0.001 0.000 0.212 298 A C 0.719 178.215 177.584 -0.146 0.000 1.201 298 A CA 0.165 52.111 52.037 -0.153 0.000 0.843 298 A CB -0.215 18.689 19.000 -0.159 0.000 0.873 298 A HN 0.686 nan 8.150 nan 0.000 0.492 299 K N 1.283 121.573 120.400 -0.183 0.000 2.350 299 K HA 0.227 4.547 4.320 -0.001 0.000 0.279 299 K C -0.222 176.367 176.600 -0.018 0.000 1.027 299 K CA -0.162 56.074 56.287 -0.085 0.000 0.969 299 K CB 0.644 33.091 32.500 -0.088 0.000 0.954 299 K HN 0.302 nan 8.250 nan 0.000 0.474 300 R N 3.559 124.068 120.500 0.016 0.000 2.401 300 R HA 0.095 4.434 4.340 -0.001 0.000 0.299 300 R C -2.290 174.079 176.300 0.115 0.000 1.064 300 R CA -1.793 54.339 56.100 0.053 0.000 1.000 300 R CB 0.094 30.426 30.300 0.054 0.000 0.973 300 R HN 0.347 nan 8.270 nan 0.000 0.438 301 P HA -0.065 nan 4.420 nan 0.000 0.268 301 P C -1.008 176.442 177.300 0.250 0.000 1.204 301 P CA 0.378 63.580 63.100 0.171 0.000 0.768 301 P CB 0.297 32.083 31.700 0.143 0.000 0.842 302 F N 4.495 124.578 119.950 0.221 0.000 2.445 302 F HA 0.358 4.884 4.527 -0.001 0.000 0.348 302 F C -0.788 175.261 175.800 0.416 0.000 1.125 302 F CA -0.784 57.374 58.000 0.264 0.000 0.983 302 F CB 0.980 40.139 39.000 0.266 0.000 1.198 302 F HN -0.033 nan 8.300 nan 0.000 0.436 303 V N 5.931 125.788 119.914 -0.096 0.000 2.439 303 V HA 0.382 4.502 4.120 -0.001 0.000 0.282 303 V C -0.430 175.612 176.094 -0.085 0.000 1.039 303 V CA -0.822 61.527 62.300 0.082 0.000 0.913 303 V CB 1.451 33.351 31.823 0.129 0.000 0.983 303 V HN 0.585 nan 8.190 nan 0.000 0.460 304 K N 4.895 125.357 120.400 0.103 0.000 2.394 304 K HA 0.589 4.909 4.320 -0.001 0.000 0.260 304 K C -1.196 175.358 176.600 -0.077 0.000 0.967 304 K CA -0.474 55.785 56.287 -0.047 0.000 0.855 304 K CB 2.111 34.530 32.500 -0.134 0.000 1.101 304 K HN 0.532 nan 8.250 nan 0.000 0.433 305 L N 3.363 124.453 121.223 -0.222 0.000 2.305 305 L HA 0.317 4.656 4.340 -0.001 0.000 0.284 305 L C -0.579 176.136 176.870 -0.260 0.000 1.013 305 L CA -0.690 53.956 54.840 -0.323 0.000 0.819 305 L CB 1.062 42.758 42.059 -0.605 0.000 1.227 305 L HN 0.595 nan 8.230 nan 0.000 0.417 306 N N 3.829 122.421 118.700 -0.181 0.000 2.406 306 N HA 0.040 4.780 4.740 -0.001 0.000 0.251 306 N C 0.756 176.155 175.510 -0.185 0.000 1.069 306 N CA -0.189 52.777 53.050 -0.139 0.000 0.947 306 N CB 1.804 40.253 38.487 -0.063 0.000 1.111 306 N HN 0.582 nan 8.380 nan 0.000 0.497 307 V N 1.381 121.158 119.914 -0.227 0.000 3.380 307 V HA 0.044 4.163 4.120 -0.001 0.000 0.268 307 V C 1.387 177.463 176.094 -0.030 0.000 1.168 307 V CA 1.122 63.270 62.300 -0.253 0.000 1.156 307 V CB -0.440 31.171 31.823 -0.353 0.000 0.785 307 V HN 0.540 nan 8.190 nan 0.000 0.487 308 E N 1.604 121.791 120.200 -0.023 0.000 2.140 308 E HA -0.048 4.301 4.350 -0.001 0.000 0.191 308 E C 2.161 178.770 176.600 0.016 0.000 0.973 308 E CA 1.438 57.844 56.400 0.010 0.000 0.829 308 E CB -0.006 29.697 29.700 0.004 0.000 0.781 308 E HN 0.837 nan 8.360 nan 0.000 0.466 309 T N -2.044 112.513 114.554 0.004 0.000 3.069 309 T HA 0.044 4.393 4.350 -0.001 0.000 0.252 309 T C -0.028 174.684 174.700 0.019 0.000 1.053 309 T CA -0.163 61.946 62.100 0.014 0.000 0.964 309 T CB 0.158 69.033 68.868 0.012 0.000 1.005 309 T HN -0.133 nan 8.240 nan 0.000 0.532 310 D N 2.459 122.870 120.400 0.018 0.000 2.697 310 D HA -0.119 4.521 4.640 -0.001 0.000 0.238 310 D C -0.083 176.221 176.300 0.007 0.000 1.152 310 D CA 1.534 55.556 54.000 0.037 0.000 0.666 310 D CB -1.719 39.129 40.800 0.080 0.000 1.037 310 D HN 0.815 nan 8.370 nan 0.000 0.423 311 T N -2.887 111.654 114.554 -0.022 0.000 2.863 311 T HA 0.812 5.162 4.350 -0.001 0.000 0.285 311 T C -0.281 174.398 174.700 -0.034 0.000 1.009 311 T CA -0.502 61.597 62.100 -0.002 0.000 0.989 311 T CB 2.791 71.672 68.868 0.022 0.000 1.004 311 T HN 0.340 nan 8.240 nan 0.000 0.455 312 A N 1.878 124.699 122.820 0.002 0.000 2.393 312 A HA 0.817 5.136 4.320 -0.001 0.000 0.306 312 A C -0.646 176.996 177.584 0.096 0.000 1.050 312 A CA -0.794 51.239 52.037 -0.006 0.000 0.724 312 A CB 1.648 20.608 19.000 -0.067 0.000 1.248 312 A HN 0.946 nan 8.150 nan 0.000 0.424 313 E N 1.205 121.508 120.200 0.172 0.000 2.343 313 E HA 0.754 5.104 4.350 -0.001 0.000 0.270 313 E C -1.660 175.142 176.600 0.335 0.000 0.895 313 E CA -0.577 55.966 56.400 0.238 0.000 0.767 313 E CB 1.793 31.709 29.700 0.361 0.000 1.248 313 E HN 0.609 nan 8.360 nan 0.000 0.440 314 I N 3.221 123.876 120.570 0.142 0.000 2.571 314 I HA 0.489 4.659 4.170 -0.001 0.000 0.289 314 I C -0.586 175.433 176.117 -0.165 0.000 1.115 314 I CA -0.801 60.596 61.300 0.161 0.000 1.045 314 I CB 1.676 39.766 38.000 0.149 0.000 1.238 314 I HN 0.337 nan 8.210 nan 0.000 0.424 315 R N 5.369 125.732 120.500 -0.228 0.000 2.774 315 R HA 0.632 4.972 4.340 -0.001 0.000 0.272 315 R C -1.039 175.246 176.300 -0.025 0.000 1.000 315 R CA -1.143 54.700 56.100 -0.429 0.000 0.906 315 R CB 2.178 31.796 30.300 -1.136 0.000 1.227 315 R HN 0.464 nan 8.270 nan 0.000 0.468 316 L N 1.752 122.957 121.223 -0.029 0.000 2.499 316 L HA 0.154 4.493 4.340 -0.001 0.000 0.281 316 L C 0.792 177.745 176.870 0.139 0.000 1.234 316 L CA 0.357 55.235 54.840 0.063 0.000 0.839 316 L CB 0.121 42.178 42.059 -0.002 0.000 1.104 316 L HN 0.360 nan 8.230 nan 0.000 0.500 317 M N 1.873 121.556 119.600 0.139 0.000 2.188 317 M HA 0.005 4.485 4.480 -0.001 0.000 0.354 317 M C 0.859 177.176 176.300 0.028 0.000 1.342 317 M CA -0.049 55.288 55.300 0.062 0.000 1.117 317 M CB 0.903 33.490 32.600 -0.022 0.000 1.670 317 M HN 0.764 nan 8.290 nan 0.000 0.466 318 c N 2.587 121.193 118.600 0.011 0.000 2.514 318 c HA 0.017 4.586 4.570 -0.001 0.000 0.271 318 c C 1.587 175.684 174.090 0.012 0.000 1.399 318 c CA 0.328 56.669 56.329 0.021 0.000 1.765 318 c CB -0.517 42.004 42.510 0.018 0.000 1.893 318 c HN 0.893 nan 8.230 nan 0.000 0.531 319 T N 1.137 115.659 114.554 -0.054 0.000 2.939 319 T HA -0.036 4.313 4.350 -0.001 0.000 0.319 319 T C 1.177 175.804 174.700 -0.122 0.000 1.082 319 T CA 0.849 62.879 62.100 -0.116 0.000 1.133 319 T CB 0.507 69.240 68.868 -0.225 0.000 1.019 319 T HN 0.783 nan 8.240 nan 0.000 0.548 320 E N 1.653 121.701 120.200 -0.253 0.000 2.427 320 E HA 0.007 4.356 4.350 -0.001 0.000 0.196 320 E C 0.490 176.528 176.600 -0.937 0.000 1.028 320 E CA 0.417 56.494 56.400 -0.538 0.000 0.864 320 E CB -0.042 29.468 29.700 -0.317 0.000 0.813 320 E HN 0.465 nan 8.360 nan 0.000 0.514 321 T N 2.445 116.652 114.554 -0.577 0.000 3.688 321 T HA 0.094 4.444 4.350 -0.001 0.000 0.307 321 T C -0.944 173.489 174.700 -0.446 0.000 1.382 321 T CA -0.454 61.324 62.100 -0.538 0.000 1.136 321 T CB -0.657 67.938 68.868 -0.455 0.000 1.207 321 T HN 0.084 nan 8.240 nan 0.000 0.854 322 Y N 1.394 121.565 120.300 -0.215 0.000 2.620 322 Y HA 0.113 4.663 4.550 -0.001 0.000 0.330 322 Y C 1.224 176.995 175.900 -0.215 0.000 1.186 322 Y CA -1.183 56.805 58.100 -0.186 0.000 1.467 322 Y CB 0.117 38.502 38.460 -0.124 0.000 1.262 322 Y HN 0.441 nan 8.280 nan 0.000 0.550 323 L N 1.183 122.383 121.223 -0.039 0.000 2.616 323 L HA 0.150 4.490 4.340 -0.001 0.000 0.229 323 L C 0.515 177.368 176.870 -0.029 0.000 1.110 323 L CA 0.082 54.863 54.840 -0.098 0.000 0.884 323 L CB 0.124 42.109 42.059 -0.124 0.000 1.115 323 L HN 0.564 nan 8.230 nan 0.000 0.481 324 D N -0.124 120.270 120.400 -0.010 0.000 2.423 324 D HA 0.318 4.958 4.640 -0.001 0.000 0.255 324 D C -0.448 175.843 176.300 -0.014 0.000 1.174 324 D CA 0.278 54.270 54.000 -0.014 0.000 1.008 324 D CB 1.421 42.202 40.800 -0.030 0.000 1.101 324 D HN -0.216 nan 8.370 nan 0.000 0.516 325 T N 1.825 116.364 114.554 -0.024 0.000 3.109 325 T HA 0.408 4.758 4.350 -0.001 0.000 0.311 325 T C -2.598 172.070 174.700 -0.052 0.000 1.011 325 T CA -0.970 61.109 62.100 -0.034 0.000 1.026 325 T CB 2.011 70.857 68.868 -0.036 0.000 1.047 325 T HN 0.168 nan 8.240 nan 0.000 0.448 326 P HA 0.510 nan 4.420 nan 0.000 0.273 326 P C -0.542 176.736 177.300 -0.037 0.000 1.250 326 P CA -0.658 62.414 63.100 -0.046 0.000 0.793 326 P CB 0.625 32.295 31.700 -0.050 0.000 1.011 327 R N -0.554 119.936 120.500 -0.016 0.000 2.710 327 R HA 0.680 5.019 4.340 -0.001 0.000 0.270 327 R C -3.001 173.315 176.300 0.028 0.000 1.021 327 R CA -2.002 54.100 56.100 0.004 0.000 0.889 327 R CB 0.586 30.921 30.300 0.057 0.000 1.243 327 R HN 0.169 nan 8.270 nan 0.000 0.464 328 P HA 0.186 nan 4.420 nan 0.000 0.312 328 P C -0.909 176.467 177.300 0.127 0.000 1.308 328 P CA -0.387 62.754 63.100 0.067 0.000 0.743 328 P CB 0.256 31.981 31.700 0.043 0.000 1.364 329 D N -0.099 120.357 120.400 0.094 0.000 2.382 329 D HA 0.069 4.708 4.640 -0.001 0.000 0.240 329 D C -0.010 176.334 176.300 0.073 0.000 1.146 329 D CA 0.382 54.418 54.000 0.061 0.000 0.897 329 D CB -0.141 40.674 40.800 0.026 0.000 1.197 329 D HN 0.231 nan 8.370 nan 0.000 0.432 330 D N -0.061 120.280 120.400 -0.099 0.000 2.443 330 D HA 0.271 4.910 4.640 -0.001 0.000 0.239 330 D C 1.597 177.741 176.300 -0.260 0.000 1.136 330 D CA 0.660 54.425 54.000 -0.391 0.000 0.879 330 D CB 0.789 41.385 40.800 -0.340 0.000 1.195 330 D HN 0.601 nan 8.370 nan 0.000 0.443 331 G N 1.455 110.025 108.800 -0.383 0.000 2.189 331 G HA2 -0.376 3.584 3.960 -0.001 0.000 0.267 331 G HA3 -0.376 3.584 3.960 -0.001 0.000 0.267 331 G C 1.092 176.040 174.900 0.081 0.000 0.975 331 G CA 1.025 46.073 45.100 -0.087 0.000 0.644 331 G HN 0.601 nan 8.290 nan 0.000 0.537 332 S N -0.636 115.164 115.700 0.167 0.000 2.528 332 S HA 0.383 4.853 4.470 -0.001 0.000 0.219 332 S C 1.072 175.741 174.600 0.115 0.000 0.985 332 S CA 0.203 58.475 58.200 0.121 0.000 0.914 332 S CB 0.076 63.334 63.200 0.097 0.000 0.776 332 S HN 0.528 nan 8.310 nan 0.000 0.526 333 I N 4.325 125.003 120.570 0.179 0.000 2.406 333 I HA 0.118 4.287 4.170 -0.001 0.000 0.293 333 I C 0.759 176.904 176.117 0.048 0.000 1.101 333 I CA -0.303 61.017 61.300 0.034 0.000 1.334 333 I CB 0.325 38.235 38.000 -0.149 0.000 1.421 333 I HN 0.263 nan 8.210 nan 0.000 0.513 334 T N 2.772 117.336 114.554 0.017 0.000 2.882 334 T HA 0.699 5.049 4.350 -0.001 0.000 0.287 334 T C 0.492 175.192 174.700 -0.001 0.000 1.014 334 T CA 0.075 62.182 62.100 0.012 0.000 1.049 334 T CB 1.786 70.657 68.868 0.004 0.000 1.001 334 T HN 1.028 nan 8.240 nan 0.000 0.525 335 G N 2.006 110.806 108.800 -0.000 0.000 2.549 335 G HA2 0.152 4.111 3.960 -0.001 0.000 0.404 335 G HA3 0.152 4.111 3.960 -0.001 0.000 0.404 335 G C -2.723 172.174 174.900 -0.005 0.000 1.292 335 G CA -0.492 44.603 45.100 -0.008 0.000 0.935 335 G HN 0.897 nan 8.290 nan 0.000 0.512 336 P HA 0.422 nan 4.420 nan 0.000 0.307 336 P C 1.298 178.591 177.300 -0.012 0.000 1.306 336 P CA 0.168 63.261 63.100 -0.011 0.000 0.742 336 P CB 0.132 31.821 31.700 -0.018 0.000 1.349 337 c N -0.477 118.116 118.600 -0.011 0.000 2.419 337 c HA -0.065 4.504 4.570 -0.001 0.000 0.283 337 c C 2.166 176.238 174.090 -0.030 0.000 1.373 337 c CA 0.848 57.172 56.329 -0.009 0.000 1.781 337 c CB -1.409 41.101 42.510 -0.000 0.000 1.886 337 c HN 0.618 nan 8.230 nan 0.000 0.520 338 E N 0.685 120.857 120.200 -0.046 0.000 2.478 338 E HA 0.047 4.397 4.350 -0.001 0.000 0.194 338 E C 0.559 177.121 176.600 -0.063 0.000 1.045 338 E CA 0.186 56.548 56.400 -0.064 0.000 0.868 338 E CB -0.288 29.365 29.700 -0.078 0.000 0.885 338 E HN 0.396 nan 8.360 nan 0.000 0.505 339 S N 2.330 117.998 115.700 -0.054 0.000 2.549 339 S HA 0.034 4.504 4.470 -0.001 0.000 0.286 339 S C 0.953 175.504 174.600 -0.081 0.000 1.314 339 S CA -0.426 57.738 58.200 -0.060 0.000 1.062 339 S CB 0.645 63.816 63.200 -0.049 0.000 0.865 339 S HN 0.191 nan 8.310 nan 0.000 0.498 340 N N 2.686 121.340 118.700 -0.076 0.000 2.022 340 N HA -0.038 4.702 4.740 -0.001 0.000 0.195 340 N C 1.720 177.151 175.510 -0.133 0.000 1.063 340 N CA 1.691 54.694 53.050 -0.078 0.000 0.851 340 N CB -0.600 37.866 38.487 -0.034 0.000 1.050 340 N HN 0.686 nan 8.380 nan 0.000 0.425 341 G N -0.475 108.247 108.800 -0.130 0.000 2.732 341 G HA2 0.083 4.042 3.960 -0.001 0.000 0.206 341 G HA3 0.083 4.042 3.960 -0.001 0.000 0.206 341 G C -0.173 174.686 174.900 -0.068 0.000 1.253 341 G CA -0.069 44.987 45.100 -0.074 0.000 0.796 341 G HN 0.129 nan 8.290 nan 0.000 0.616 342 D N 0.192 120.542 120.400 -0.085 0.000 2.229 342 D HA 0.425 5.065 4.640 -0.001 0.000 0.249 342 D C 0.082 176.333 176.300 -0.081 0.000 1.027 342 D CA -0.286 53.674 54.000 -0.066 0.000 0.923 342 D CB 1.603 42.375 40.800 -0.046 0.000 1.174 342 D HN 0.207 nan 8.370 nan 0.000 0.443 343 K N -0.046 120.317 120.400 -0.061 0.000 3.209 343 K HA -0.186 4.134 4.320 -0.001 0.000 0.289 343 K C 1.176 177.727 176.600 -0.080 0.000 1.191 343 K CA 0.607 56.857 56.287 -0.063 0.000 0.851 343 K CB -1.243 31.226 32.500 -0.052 0.000 1.242 343 K HN 0.618 nan 8.250 nan 0.000 0.480 344 G N 0.771 109.520 108.800 -0.086 0.000 2.484 344 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.218 344 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.218 344 G C 0.463 175.286 174.900 -0.129 0.000 1.130 344 G CA 0.589 45.629 45.100 -0.100 0.000 0.784 344 G HN 0.475 nan 8.290 nan 0.000 0.543 345 S N -0.249 115.373 115.700 -0.129 0.000 2.592 345 S HA 0.557 5.027 4.470 -0.001 0.000 0.271 345 S C 0.618 175.144 174.600 -0.123 0.000 1.326 345 S CA 0.261 58.367 58.200 -0.157 0.000 1.024 345 S CB 1.218 64.334 63.200 -0.140 0.000 0.921 345 S HN 1.747 nan 8.310 nan 0.000 0.527 346 G N 0.560 109.286 108.800 -0.124 0.000 2.829 346 G HA2 0.433 4.393 3.960 -0.001 0.000 0.628 346 G HA3 0.433 4.393 3.960 -0.001 0.000 0.628 346 G C -0.042 174.806 174.900 -0.087 0.000 1.412 346 G CA -0.306 44.741 45.100 -0.088 0.000 0.864 346 G HN 2.237 nan 8.290 nan 0.000 0.544 347 G N -1.505 107.264 108.800 -0.052 0.000 2.340 347 G HA2 0.706 4.665 3.960 -0.001 0.000 0.299 347 G HA3 0.706 4.665 3.960 -0.001 0.000 0.299 347 G C -1.451 173.453 174.900 0.007 0.000 1.291 347 G CA 0.170 45.247 45.100 -0.037 0.000 0.841 347 G HN 1.869 nan 8.290 nan 0.000 0.500 348 I N -0.347 120.228 120.570 0.008 0.000 2.828 348 I HA 0.439 4.608 4.170 -0.001 0.000 0.295 348 I C -0.660 175.394 176.117 -0.105 0.000 1.459 348 I CA -0.879 60.444 61.300 0.039 0.000 1.015 348 I CB 2.237 40.279 38.000 0.069 0.000 1.345 348 I HN 0.606 nan 8.210 nan 0.000 0.449 349 K N 3.816 123.958 120.400 -0.431 0.000 2.326 349 K HA 0.546 4.865 4.320 -0.001 0.000 0.275 349 K C -0.388 176.133 176.600 -0.131 0.000 1.018 349 K CA -0.034 55.976 56.287 -0.462 0.000 0.962 349 K CB 1.061 32.949 32.500 -1.021 0.000 0.953 349 K HN 0.762 nan 8.250 nan 0.000 0.475 350 G N 1.697 110.499 108.800 0.004 0.000 2.617 350 G HA2 0.493 4.453 3.960 -0.001 0.000 0.306 350 G HA3 0.493 4.453 3.960 -0.001 0.000 0.306 350 G C -0.490 174.525 174.900 0.192 0.000 1.360 350 G CA -0.880 44.284 45.100 0.107 0.000 0.983 350 G HN 0.737 nan 8.290 nan 0.000 0.496 351 G N -0.532 108.396 108.800 0.213 0.000 2.544 351 G HA2 0.529 4.489 3.960 -0.001 0.000 0.242 351 G HA3 0.529 4.489 3.960 -0.001 0.000 0.242 351 G C -1.071 174.032 174.900 0.338 0.000 1.247 351 G CA -0.056 45.185 45.100 0.235 0.000 0.840 351 G HN 1.081 nan 8.290 nan 0.000 0.578 352 F N 1.145 121.132 119.950 0.062 0.000 2.662 352 F HA 0.504 5.030 4.527 -0.001 0.000 0.319 352 F C -1.467 174.268 175.800 -0.107 0.000 1.079 352 F CA -1.094 56.856 58.000 -0.084 0.000 1.062 352 F CB 0.857 39.826 39.000 -0.052 0.000 1.299 352 F HN 0.690 nan 8.300 nan 0.000 0.487 353 V N 5.189 124.679 119.914 -0.706 0.000 3.204 353 V HA 0.549 4.669 4.120 -0.001 0.000 0.298 353 V C -1.664 174.055 176.094 -0.624 0.000 1.328 353 V CA -0.562 61.362 62.300 -0.627 0.000 1.035 353 V CB 2.593 34.335 31.823 -0.135 0.000 1.095 353 V HN 0.900 nan 8.190 nan 0.000 0.442 354 H N 2.797 121.725 119.070 -0.236 0.000 2.472 354 H HA 0.584 5.140 4.556 -0.001 0.000 0.338 354 H C -0.468 174.922 175.328 0.104 0.000 1.133 354 H CA -0.279 55.730 56.048 -0.066 0.000 1.216 354 H CB 1.626 31.343 29.762 -0.074 0.000 1.497 354 H HN 0.612 nan 8.280 nan 0.000 0.500 355 Q N 3.052 123.046 119.800 0.324 0.000 2.394 355 Q HA 0.304 4.644 4.340 -0.001 0.000 0.259 355 Q C -0.872 175.272 176.000 0.240 0.000 1.021 355 Q CA -0.853 55.138 55.803 0.312 0.000 0.805 355 Q CB 0.545 29.587 28.738 0.507 0.000 1.226 355 Q HN 0.608 nan 8.270 nan 0.000 0.476 356 R N 3.703 124.307 120.500 0.175 0.000 2.198 356 R HA 0.405 4.744 4.340 -0.001 0.000 0.339 356 R C -0.462 175.907 176.300 0.115 0.000 1.020 356 R CA 0.101 56.276 56.100 0.125 0.000 0.864 356 R CB 0.948 31.295 30.300 0.079 0.000 1.105 356 R HN 0.511 nan 8.270 nan 0.000 0.463 357 M N 0.853 120.525 119.600 0.120 0.000 2.705 357 M HA 0.362 4.842 4.480 -0.001 0.000 0.311 357 M C 1.263 177.602 176.300 0.065 0.000 1.214 357 M CA -0.433 54.926 55.300 0.098 0.000 0.920 357 M CB 1.708 34.380 32.600 0.120 0.000 1.687 357 M HN 0.685 nan 8.290 nan 0.000 0.481 358 A N 0.203 123.051 122.820 0.046 0.000 1.870 358 A HA -0.155 4.165 4.320 -0.001 0.000 0.219 358 A C 1.511 179.111 177.584 0.028 0.000 1.224 358 A CA 2.388 54.442 52.037 0.029 0.000 0.650 358 A CB -0.678 18.334 19.000 0.021 0.000 0.836 358 A HN 0.719 nan 8.150 nan 0.000 0.454 359 S N -1.048 114.671 115.700 0.031 0.000 2.661 359 S HA 0.388 4.858 4.470 -0.001 0.000 0.245 359 S C -0.239 174.387 174.600 0.043 0.000 1.117 359 S CA -0.369 57.849 58.200 0.029 0.000 1.091 359 S CB 0.055 63.266 63.200 0.018 0.000 0.887 359 S HN 0.556 nan 8.310 nan 0.000 0.491 360 K N 1.325 121.765 120.400 0.067 0.000 2.569 360 K HA 0.470 4.790 4.320 -0.001 0.000 0.259 360 K C -2.131 174.556 176.600 0.145 0.000 0.932 360 K CA -0.527 55.822 56.287 0.103 0.000 0.833 360 K CB 1.774 34.337 32.500 0.104 0.000 1.340 360 K HN 0.247 nan 8.250 nan 0.000 0.429 361 I N 2.390 123.054 120.570 0.157 0.000 2.436 361 I HA 0.508 4.678 4.170 -0.001 0.000 0.289 361 I C -0.303 175.892 176.117 0.132 0.000 1.010 361 I CA -0.315 61.077 61.300 0.154 0.000 1.098 361 I CB 1.672 39.738 38.000 0.110 0.000 1.266 361 I HN 0.698 nan 8.210 nan 0.000 0.434 362 G N 6.383 115.225 108.800 0.071 0.000 2.371 362 G HA2 0.550 4.510 3.960 -0.001 0.000 0.326 362 G HA3 0.550 4.510 3.960 -0.001 0.000 0.326 362 G C -0.829 173.916 174.900 -0.258 0.000 1.127 362 G CA -0.666 44.184 45.100 -0.416 0.000 0.885 362 G HN 0.617 nan 8.290 nan 0.000 0.477 363 R N 1.160 121.399 120.500 -0.435 0.000 2.371 363 R HA 0.229 4.568 4.340 -0.001 0.000 0.312 363 R C -1.306 174.676 176.300 -0.530 0.000 0.980 363 R CA -0.531 55.414 56.100 -0.258 0.000 0.867 363 R CB 1.457 31.767 30.300 0.016 0.000 1.163 363 R HN 0.561 nan 8.270 nan 0.000 0.492 364 W N 3.268 124.317 121.300 -0.418 0.000 2.351 364 W HA 0.357 5.017 4.660 -0.000 0.000 0.311 364 W C -0.218 176.075 176.519 -0.377 0.000 1.168 364 W CA -0.086 57.034 57.345 -0.375 0.000 1.200 364 W CB 0.655 29.817 29.460 -0.496 0.000 1.221 364 W HN 0.430 nan 8.180 nan 0.000 0.519 365 Y N 0.949 121.385 120.300 0.227 0.000 2.605 365 Y HA 0.618 5.167 4.550 -0.001 0.000 0.343 365 Y C 0.374 176.396 175.900 0.203 0.000 1.036 365 Y CA -1.291 56.940 58.100 0.219 0.000 1.065 365 Y CB 2.033 40.561 38.460 0.114 0.000 1.288 365 Y HN 0.329 nan 8.280 nan 0.000 0.481 366 S N 1.241 117.147 115.700 0.344 0.000 2.634 366 S HA 0.943 5.413 4.470 -0.001 0.000 0.296 366 S C -1.105 173.625 174.600 0.217 0.000 1.104 366 S CA -1.026 57.339 58.200 0.275 0.000 0.920 366 S CB 2.775 66.073 63.200 0.164 0.000 1.111 366 S HN 0.868 nan 8.310 nan 0.000 0.493 367 R N -0.497 120.131 120.500 0.213 0.000 2.604 367 R HA 0.478 4.818 4.340 -0.001 0.000 0.261 367 R C -0.860 175.520 176.300 0.133 0.000 1.080 367 R CA -0.606 55.564 56.100 0.117 0.000 0.917 367 R CB 0.482 30.774 30.300 -0.013 0.000 1.252 367 R HN 0.824 nan 8.270 nan 0.000 0.456 368 T N 0.688 115.293 114.554 0.085 0.000 2.934 368 T HA -0.009 4.341 4.350 -0.001 0.000 0.321 368 T C 1.135 175.881 174.700 0.077 0.000 1.080 368 T CA -0.284 61.859 62.100 0.072 0.000 1.132 368 T CB 0.411 69.299 68.868 0.033 0.000 1.039 368 T HN 0.612 nan 8.240 nan 0.000 0.543 369 M N 1.888 121.530 119.600 0.070 0.000 2.229 369 M HA 0.112 4.592 4.480 -0.001 0.000 0.264 369 M C 1.473 177.801 176.300 0.047 0.000 1.063 369 M CA 0.920 56.259 55.300 0.066 0.000 1.114 369 M CB -0.700 31.930 32.600 0.049 0.000 1.387 369 M HN 0.839 nan 8.290 nan 0.000 0.420 370 S N -0.304 115.414 115.700 0.030 0.000 2.586 370 S HA 0.162 4.632 4.470 -0.001 0.000 0.274 370 S C 1.027 175.632 174.600 0.007 0.000 1.281 370 S CA -0.437 57.772 58.200 0.015 0.000 1.035 370 S CB 0.818 64.021 63.200 0.004 0.000 0.962 370 S HN 0.320 nan 8.310 nan 0.000 0.512 371 K N 1.991 122.393 120.400 0.004 0.000 2.365 371 K HA 0.017 4.337 4.320 -0.001 0.000 0.199 371 K C 0.901 177.492 176.600 -0.014 0.000 1.045 371 K CA 1.156 57.443 56.287 0.000 0.000 0.962 371 K CB 0.065 32.569 32.500 0.007 0.000 0.759 371 K HN 0.626 nan 8.250 nan 0.000 0.469 372 T N -0.477 114.063 114.554 -0.024 0.000 2.966 372 T HA 0.148 4.497 4.350 -0.001 0.000 0.254 372 T C 0.138 174.799 174.700 -0.065 0.000 0.961 372 T CA -0.040 62.036 62.100 -0.040 0.000 0.915 372 T CB 0.786 69.635 68.868 -0.033 0.000 1.186 372 T HN -0.047 nan 8.240 nan 0.000 0.505 373 K N 1.348 121.711 120.400 -0.063 0.000 2.281 373 K HA 0.512 4.832 4.320 -0.001 0.000 0.242 373 K C -0.393 176.133 176.600 -0.125 0.000 0.971 373 K CA -0.869 55.361 56.287 -0.096 0.000 0.834 373 K CB 1.895 34.362 32.500 -0.054 0.000 1.181 373 K HN -0.100 nan 8.250 nan 0.000 0.435 374 R N 1.636 121.996 120.500 -0.234 0.000 4.680 374 R HA 0.201 4.541 4.340 -0.001 0.000 0.222 374 R C -0.376 175.892 176.300 -0.053 0.000 1.803 374 R CA 0.016 55.934 56.100 -0.302 0.000 1.560 374 R CB -0.086 29.638 30.300 -0.960 0.000 1.412 374 R HN 0.198 nan 8.270 nan 0.000 0.815 375 M N 0.485 120.088 119.600 0.005 0.000 2.321 375 M HA 0.375 4.855 4.480 -0.001 0.000 0.315 375 M C 0.549 176.885 176.300 0.060 0.000 1.052 375 M CA -0.552 54.784 55.300 0.059 0.000 0.936 375 M CB 1.553 34.178 32.600 0.042 0.000 1.639 375 M HN 0.509 nan 8.290 nan 0.000 0.433 376 G N 2.811 111.656 108.800 0.075 0.000 2.856 376 G HA2 -0.033 3.927 3.960 -0.001 0.000 0.674 376 G HA3 -0.033 3.927 3.960 -0.001 0.000 0.674 376 G C -1.160 173.782 174.900 0.069 0.000 1.519 376 G CA -0.593 44.544 45.100 0.061 0.000 0.940 376 G HN 0.747 nan 8.290 nan 0.000 0.564 377 M N 0.867 120.496 119.600 0.049 0.000 2.255 377 M HA 0.647 5.127 4.480 -0.001 0.000 0.275 377 M C 0.041 176.346 176.300 0.008 0.000 1.050 377 M CA 0.455 55.786 55.300 0.052 0.000 0.978 377 M CB 1.725 34.355 32.600 0.051 0.000 1.761 377 M HN 1.735 nan 8.290 nan 0.000 0.479 378 G N 3.131 111.973 108.800 0.070 0.000 2.417 378 G HA2 0.677 4.637 3.960 -0.001 0.000 0.334 378 G HA3 0.677 4.637 3.960 -0.001 0.000 0.334 378 G C -2.104 172.786 174.900 -0.018 0.000 1.150 378 G CA -0.642 44.446 45.100 -0.020 0.000 0.923 378 G HN 0.748 nan 8.290 nan 0.000 0.485 379 L N 0.989 122.085 121.223 -0.213 0.000 2.307 379 L HA 0.739 5.079 4.340 -0.001 0.000 0.284 379 L C -1.292 175.449 176.870 -0.216 0.000 1.023 379 L CA -0.955 53.831 54.840 -0.089 0.000 0.810 379 L CB 0.835 42.827 42.059 -0.112 0.000 1.231 379 L HN 0.539 nan 8.230 nan 0.000 0.423 380 Y N 3.376 123.724 120.300 0.080 0.000 2.633 380 Y HA 0.818 5.368 4.550 -0.001 0.000 0.339 380 Y C -0.556 175.316 175.900 -0.046 0.000 1.045 380 Y CA -0.854 57.263 58.100 0.028 0.000 1.098 380 Y CB 2.278 40.745 38.460 0.012 0.000 1.296 380 Y HN 0.429 nan 8.280 nan 0.000 0.494 381 V N 1.470 121.346 119.914 -0.063 0.000 3.077 381 V HA 0.621 4.740 4.120 -0.001 0.000 0.299 381 V C -1.951 173.937 176.094 -0.342 0.000 1.276 381 V CA -0.724 61.273 62.300 -0.505 0.000 0.993 381 V CB 2.256 33.262 31.823 -1.362 0.000 1.076 381 V HN 0.789 nan 8.190 nan 0.000 0.434 382 K N 4.063 124.218 120.400 -0.409 0.000 2.525 382 K HA 0.630 4.949 4.320 -0.001 0.000 0.254 382 K C -2.256 174.126 176.600 -0.363 0.000 0.934 382 K CA -0.506 55.633 56.287 -0.246 0.000 0.802 382 K CB 1.897 34.345 32.500 -0.086 0.000 1.295 382 K HN 0.656 nan 8.250 nan 0.000 0.433 383 Y N 3.453 123.693 120.300 -0.100 0.000 2.328 383 Y HA 0.246 4.796 4.550 -0.001 0.000 0.337 383 Y C 0.156 176.038 175.900 -0.031 0.000 1.008 383 Y CA 0.143 58.205 58.100 -0.063 0.000 1.129 383 Y CB 1.043 39.468 38.460 -0.058 0.000 1.185 383 Y HN 0.791 nan 8.280 nan 0.000 0.476 384 D N 0.866 121.326 120.400 0.100 0.000 4.121 384 D HA -0.128 4.512 4.640 -0.001 0.000 0.291 384 D C 0.496 176.803 176.300 0.012 0.000 2.247 384 D CA 1.685 55.719 54.000 0.056 0.000 1.125 384 D CB -0.643 40.194 40.800 0.063 0.000 1.032 384 D HN 1.089 nan 8.370 nan 0.000 1.224 385 G N -0.199 108.600 108.800 -0.001 0.000 2.796 385 G HA2 0.098 4.057 3.960 -0.001 0.000 0.571 385 G HA3 0.098 4.057 3.960 -0.001 0.000 0.571 385 G C -1.132 173.732 174.900 -0.060 0.000 1.370 385 G CA 0.380 45.465 45.100 -0.026 0.000 0.856 385 G HN 0.858 nan 8.290 nan 0.000 0.538 386 D N 0.401 120.758 120.400 -0.073 0.000 2.441 386 D HA 0.611 5.251 4.640 -0.001 0.000 0.231 386 D C -0.962 175.236 176.300 -0.168 0.000 1.073 386 D CA -2.253 51.674 54.000 -0.122 0.000 0.850 386 D CB 1.574 42.350 40.800 -0.039 0.000 1.062 386 D HN 0.020 nan 8.370 nan 0.000 0.524 387 P HA -0.074 nan 4.420 nan 0.000 0.223 387 P C 0.913 178.101 177.300 -0.187 0.000 1.144 387 P CA 0.629 63.463 63.100 -0.442 0.000 0.783 387 P CB 0.105 31.156 31.700 -1.082 0.000 0.771 388 W N 0.003 121.170 121.300 -0.221 0.000 2.699 388 W HA 0.057 4.717 4.660 -0.001 0.000 0.249 388 W C 1.709 178.183 176.519 -0.074 0.000 1.280 388 W CA 1.733 59.016 57.345 -0.104 0.000 1.345 388 W CB -1.381 28.062 29.460 -0.027 0.000 1.128 388 W HN 0.171 nan 8.180 nan 0.000 0.642 389 T N -5.322 109.309 114.554 0.129 0.000 2.992 389 T HA 0.089 4.439 4.350 -0.001 0.000 0.255 389 T C -0.079 174.630 174.700 0.016 0.000 0.938 389 T CA -0.169 61.972 62.100 0.069 0.000 0.895 389 T CB 0.078 68.989 68.868 0.071 0.000 1.221 389 T HN -0.356 nan 8.240 nan 0.000 0.512 390 D N 3.044 123.434 120.400 -0.016 0.000 2.338 390 D HA 0.359 4.999 4.640 -0.001 0.000 0.255 390 D C 1.165 177.435 176.300 -0.049 0.000 1.237 390 D CA 0.139 54.115 54.000 -0.039 0.000 0.883 390 D CB 1.508 42.268 40.800 -0.067 0.000 1.087 390 D HN 0.429 nan 8.370 nan 0.000 0.485 391 S N 1.025 116.703 115.700 -0.037 0.000 2.548 391 S HA -0.013 4.457 4.470 -0.001 0.000 0.215 391 S C 0.538 175.097 174.600 -0.069 0.000 0.976 391 S CA -0.493 57.682 58.200 -0.042 0.000 0.908 391 S CB 0.142 63.330 63.200 -0.021 0.000 0.781 391 S HN 0.291 nan 8.310 nan 0.000 0.519 392 D N 3.283 123.644 120.400 -0.064 0.000 2.571 392 D HA 0.303 4.943 4.640 -0.001 0.000 0.231 392 D C 0.502 176.744 176.300 -0.098 0.000 1.133 392 D CA 0.621 54.580 54.000 -0.068 0.000 0.862 392 D CB 0.587 41.356 40.800 -0.052 0.000 1.179 392 D HN 0.495 nan 8.370 nan 0.000 0.474 393 A N 2.684 125.446 122.820 -0.097 0.000 2.483 393 A HA 0.134 4.454 4.320 -0.001 0.000 0.238 393 A C 0.038 177.568 177.584 -0.091 0.000 1.070 393 A CA -0.332 51.636 52.037 -0.116 0.000 0.770 393 A CB 0.216 19.163 19.000 -0.089 0.000 1.008 393 A HN 0.435 nan 8.150 nan 0.000 0.497 394 L N 1.443 122.600 121.223 -0.109 0.000 2.397 394 L HA 0.412 4.752 4.340 -0.001 0.000 0.271 394 L C 1.016 177.929 176.870 0.072 0.000 1.148 394 L CA 0.429 55.240 54.840 -0.049 0.000 0.825 394 L CB 0.756 42.747 42.059 -0.114 0.000 1.117 394 L HN 0.771 nan 8.230 nan 0.000 0.456 395 A N 4.156 127.005 122.820 0.048 0.000 2.444 395 A HA 0.294 4.613 4.320 -0.001 0.000 0.273 395 A C -0.213 177.393 177.584 0.036 0.000 1.136 395 A CA -0.437 51.622 52.037 0.038 0.000 0.799 395 A CB -0.417 18.579 19.000 -0.006 0.000 1.081 395 A HN 0.606 nan 8.150 nan 0.000 0.509 396 L N 3.906 125.123 121.223 -0.010 0.000 2.562 396 L HA 0.187 4.527 4.340 -0.001 0.000 0.271 396 L C 1.225 177.964 176.870 -0.218 0.000 1.167 396 L CA 1.249 55.907 54.840 -0.303 0.000 0.917 396 L CB 0.541 42.468 42.059 -0.220 0.000 1.187 396 L HN 0.681 nan 8.230 nan 0.000 0.482 397 S N 2.980 118.528 115.700 -0.254 0.000 2.499 397 S HA 0.548 5.018 4.470 -0.001 0.000 0.225 397 S C 0.518 175.101 174.600 -0.029 0.000 1.050 397 S CA 0.373 58.548 58.200 -0.041 0.000 0.928 397 S CB -0.014 63.270 63.200 0.140 0.000 0.803 397 S HN 1.051 nan 8.310 nan 0.000 0.506 398 G N -0.051 108.674 108.800 -0.125 0.000 2.368 398 G HA2 0.423 4.383 3.960 -0.001 0.000 0.293 398 G HA3 0.423 4.383 3.960 -0.001 0.000 0.293 398 G C -1.858 172.962 174.900 -0.133 0.000 1.467 398 G CA -0.520 44.530 45.100 -0.083 0.000 0.804 398 G HN 0.188 nan 8.290 nan 0.000 0.535 399 V N 2.220 122.090 119.914 -0.073 0.000 2.368 399 V HA 0.239 4.359 4.120 -0.001 0.000 0.266 399 V C 1.266 177.306 176.094 -0.090 0.000 1.045 399 V CA -0.048 62.210 62.300 -0.071 0.000 0.899 399 V CB 0.879 32.690 31.823 -0.019 0.000 1.006 399 V HN 0.784 nan 8.190 nan 0.000 0.470 400 M N 3.910 123.389 119.600 -0.201 0.000 2.248 400 M HA 0.120 4.600 4.480 -0.001 0.000 0.265 400 M C 0.084 176.334 176.300 -0.083 0.000 1.079 400 M CA 1.319 56.385 55.300 -0.390 0.000 1.150 400 M CB 0.380 32.561 32.600 -0.698 0.000 1.366 400 M HN 0.442 nan 8.290 nan 0.000 0.433 401 V N 0.742 120.634 119.914 -0.036 0.000 2.577 401 V HA 0.230 4.349 4.120 -0.001 0.000 0.303 401 V C -0.034 176.069 176.094 0.016 0.000 1.042 401 V CA -1.132 61.182 62.300 0.023 0.000 0.872 401 V CB 1.654 33.508 31.823 0.052 0.000 0.998 401 V HN 0.386 nan 8.190 nan 0.000 0.423 402 S N 4.549 120.257 115.700 0.013 0.000 2.584 402 S HA 0.206 4.676 4.470 -0.001 0.000 0.270 402 S C 1.151 175.765 174.600 0.024 0.000 1.346 402 S CA -0.176 58.032 58.200 0.013 0.000 1.018 402 S CB 0.693 63.896 63.200 0.004 0.000 0.899 402 S HN 0.747 nan 8.310 nan 0.000 0.542 403 M N 0.880 120.495 119.600 0.025 0.000 2.419 403 M HA -0.103 4.376 4.480 -0.001 0.000 0.260 403 M C 1.229 177.547 176.300 0.029 0.000 1.073 403 M CA 1.663 56.980 55.300 0.029 0.000 1.056 403 M CB -0.855 31.760 32.600 0.024 0.000 1.394 403 M HN 0.848 nan 8.290 nan 0.000 0.444 404 E N -0.301 119.914 120.200 0.024 0.000 2.447 404 E HA 0.082 4.432 4.350 -0.001 0.000 0.195 404 E C 0.080 176.698 176.600 0.031 0.000 1.028 404 E CA 0.322 56.736 56.400 0.023 0.000 0.876 404 E CB 0.227 29.935 29.700 0.014 0.000 0.885 404 E HN 0.433 nan 8.360 nan 0.000 0.500 405 E N 0.681 120.903 120.200 0.037 0.000 2.222 405 E HA 0.277 4.627 4.350 -0.001 0.000 0.267 405 E C -2.431 174.218 176.600 0.080 0.000 0.963 405 E CA -2.478 53.949 56.400 0.046 0.000 0.837 405 E CB 1.089 30.809 29.700 0.033 0.000 1.183 405 E HN -0.076 nan 8.360 nan 0.000 0.403 406 P HA 0.176 nan 4.420 nan 0.000 0.276 406 P C -0.442 176.999 177.300 0.235 0.000 1.230 406 P CA -0.318 62.904 63.100 0.204 0.000 0.776 406 P CB 0.662 32.443 31.700 0.134 0.000 0.888 407 G N 2.587 111.580 108.800 0.323 0.000 3.003 407 G HA2 0.385 4.344 3.960 -0.001 0.000 0.293 407 G HA3 0.385 4.344 3.960 -0.001 0.000 0.293 407 G C -0.754 174.375 174.900 0.381 0.000 1.553 407 G CA -0.419 44.855 45.100 0.290 0.000 1.078 407 G HN 0.320 nan 8.290 nan 0.000 0.550 408 W N 0.949 122.314 121.300 0.108 0.000 1.915 408 W HA 0.473 5.133 4.660 -0.000 0.000 0.645 408 W C 0.446 177.156 176.519 0.318 0.000 1.464 408 W CA -0.685 56.764 57.345 0.174 0.000 0.979 408 W CB -0.645 28.866 29.460 0.086 0.000 3.499 408 W HN 0.310 nan 8.180 nan 0.000 0.750 409 Y N 1.650 122.212 120.300 0.437 0.000 2.702 409 Y HA 0.221 4.770 4.550 -0.000 0.000 0.336 409 Y C 0.827 176.923 175.900 0.328 0.000 1.235 409 Y CA -0.605 57.704 58.100 0.347 0.000 1.492 409 Y CB -0.230 38.457 38.460 0.378 0.000 1.308 409 Y HN 0.028 nan 8.280 nan 0.000 0.589 410 S N 3.461 119.386 115.700 0.375 0.000 2.599 410 S HA 0.922 5.392 4.470 -0.001 0.000 0.287 410 S C -1.171 173.620 174.600 0.317 0.000 1.105 410 S CA -0.844 57.507 58.200 0.251 0.000 0.899 410 S CB 2.214 65.491 63.200 0.130 0.000 1.100 410 S HN 0.494 nan 8.310 nan 0.000 0.482 411 F N -1.670 118.450 119.950 0.283 0.000 2.668 411 F HA 0.908 5.435 4.527 -0.001 0.000 0.309 411 F C -0.141 175.862 175.800 0.338 0.000 1.117 411 F CA -0.960 57.208 58.000 0.280 0.000 0.951 411 F CB 0.935 40.116 39.000 0.302 0.000 1.323 411 F HN 0.890 nan 8.300 nan 0.000 0.451 412 G N 0.688 109.788 108.800 0.499 0.000 2.434 412 G HA2 0.752 4.712 3.960 -0.001 0.000 0.330 412 G HA3 0.752 4.712 3.960 -0.001 0.000 0.330 412 G C -1.718 173.557 174.900 0.625 0.000 1.155 412 G CA -0.887 44.444 45.100 0.385 0.000 0.917 412 G HN 1.154 nan 8.290 nan 0.000 0.493 413 F N -1.867 118.229 119.950 0.243 0.000 2.817 413 F HA 0.748 5.275 4.527 -0.000 0.000 0.317 413 F C -1.153 174.737 175.800 0.150 0.000 1.168 413 F CA -1.338 56.804 58.000 0.236 0.000 0.911 413 F CB 1.503 40.706 39.000 0.338 0.000 1.337 413 F HN 0.421 nan 8.300 nan 0.000 0.464 414 E N 2.160 122.495 120.200 0.225 0.000 2.260 414 E HA 0.488 4.838 4.350 -0.001 0.000 0.266 414 E C -1.193 175.499 176.600 0.153 0.000 0.887 414 E CA -0.689 55.748 56.400 0.061 0.000 0.777 414 E CB 2.906 32.665 29.700 0.097 0.000 1.205 414 E HN 0.510 nan 8.360 nan 0.000 0.414 415 I N 2.670 123.278 120.570 0.064 0.000 2.532 415 I HA 0.202 4.372 4.170 -0.001 0.000 0.292 415 I C 0.245 176.391 176.117 0.049 0.000 1.014 415 I CA -0.684 60.677 61.300 0.102 0.000 1.340 415 I CB 0.636 38.678 38.000 0.070 0.000 1.422 415 I HN 0.209 nan 8.210 nan 0.000 0.528 416 K N 4.307 124.738 120.400 0.051 0.000 2.281 416 K HA 0.324 4.643 4.320 -0.001 0.000 0.272 416 K C -0.688 175.921 176.600 0.014 0.000 1.048 416 K CA -0.732 55.572 56.287 0.028 0.000 0.898 416 K CB 1.506 34.020 32.500 0.024 0.000 1.128 416 K HN 0.442 nan 8.250 nan 0.000 0.460 417 D N 2.091 122.494 120.400 0.005 0.000 2.398 417 D HA 0.062 4.702 4.640 -0.001 0.000 0.264 417 D C 1.072 177.373 176.300 0.002 0.000 1.263 417 D CA -0.204 53.795 54.000 -0.001 0.000 1.037 417 D CB 0.901 41.696 40.800 -0.009 0.000 1.101 417 D HN 0.269 nan 8.370 nan 0.000 0.551 418 K N -0.432 119.967 120.400 -0.001 0.000 2.057 418 K HA -0.075 4.245 4.320 -0.001 0.000 0.207 418 K C 1.073 177.674 176.600 0.002 0.000 1.049 418 K CA 1.241 57.528 56.287 0.000 0.000 0.931 418 K CB 0.122 32.621 32.500 -0.002 0.000 0.714 418 K HN 0.237 nan 8.250 nan 0.000 0.440 419 K N -0.789 119.612 120.400 0.002 0.000 2.483 419 K HA 0.111 4.431 4.320 -0.001 0.000 0.206 419 K C -0.506 176.097 176.600 0.006 0.000 1.086 419 K CA -0.201 56.088 56.287 0.003 0.000 1.052 419 K CB 1.070 33.571 32.500 0.001 0.000 0.904 419 K HN 0.241 nan 8.250 nan 0.000 0.557 420 c N -1.411 117.193 118.600 0.007 0.000 3.288 420 c HA 0.550 5.119 4.570 -0.001 0.000 0.318 420 c C -1.595 172.500 174.090 0.009 0.000 1.356 420 c CA -1.309 55.025 56.329 0.010 0.000 1.359 420 c CB 1.510 44.025 42.510 0.009 0.000 1.688 420 c HN 0.023 nan 8.230 nan 0.000 0.467 421 D N 1.047 121.456 120.400 0.015 0.000 2.168 421 D HA 0.540 5.180 4.640 -0.001 0.000 0.246 421 D C -0.627 175.666 176.300 -0.012 0.000 1.050 421 D CA -0.085 53.924 54.000 0.015 0.000 0.857 421 D CB 2.116 42.939 40.800 0.039 0.000 1.169 421 D HN 0.510 nan 8.370 nan 0.000 0.453 422 V N 4.850 124.737 119.914 -0.044 0.000 2.328 422 V HA 0.265 4.385 4.120 -0.001 0.000 0.278 422 V C -2.152 173.825 176.094 -0.194 0.000 1.021 422 V CA -1.568 60.661 62.300 -0.118 0.000 0.838 422 V CB 1.430 33.172 31.823 -0.135 0.000 0.999 422 V HN 0.362 nan 8.190 nan 0.000 0.447 423 P HA 0.344 nan 4.420 nan 0.000 0.281 423 P C -0.729 176.273 177.300 -0.497 0.000 1.252 423 P CA -0.123 62.836 63.100 -0.235 0.000 0.778 423 P CB 0.971 32.633 31.700 -0.063 0.000 0.895 424 c N 3.839 122.101 118.600 -0.563 0.000 2.971 424 c HA 0.643 5.213 4.570 -0.001 0.000 0.310 424 c C -0.222 173.676 174.090 -0.319 0.000 1.285 424 c CA -0.595 55.316 56.329 -0.698 0.000 1.593 424 c CB 1.767 43.504 42.510 -1.287 0.000 2.076 424 c HN 0.444 nan 8.230 nan 0.000 0.472 425 I N 1.948 122.507 120.570 -0.017 0.000 2.468 425 I HA 0.429 4.599 4.170 -0.001 0.000 0.285 425 I C 0.457 176.604 176.117 0.050 0.000 1.039 425 I CA 0.390 61.743 61.300 0.089 0.000 1.074 425 I CB 1.160 39.261 38.000 0.167 0.000 1.228 425 I HN 0.920 nan 8.210 nan 0.000 0.436 426 G N 6.682 115.310 108.800 -0.287 0.000 2.425 426 G HA2 0.758 4.718 3.960 -0.001 0.000 0.302 426 G HA3 0.758 4.718 3.960 -0.001 0.000 0.302 426 G C -0.678 173.826 174.900 -0.660 0.000 1.159 426 G CA -0.395 44.328 45.100 -0.628 0.000 0.865 426 G HN 0.501 nan 8.290 nan 0.000 0.515 427 I N 0.507 120.997 120.570 -0.133 0.000 2.468 427 I HA 0.202 4.372 4.170 -0.001 0.000 0.285 427 I C 0.004 176.255 176.117 0.222 0.000 1.039 427 I CA -0.573 60.770 61.300 0.071 0.000 1.074 427 I CB 2.357 40.429 38.000 0.120 0.000 1.228 427 I HN 0.517 nan 8.210 nan 0.000 0.436 428 E N 7.630 128.039 120.200 0.348 0.000 2.265 428 E HA 0.211 4.560 4.350 -0.001 0.000 0.272 428 E C -0.872 175.843 176.600 0.190 0.000 1.067 428 E CA -0.119 56.474 56.400 0.320 0.000 0.900 428 E CB 0.624 30.566 29.700 0.403 0.000 1.017 428 E HN 0.522 nan 8.360 nan 0.000 0.431 429 M N 5.284 124.913 119.600 0.048 0.000 2.131 429 M HA 0.217 4.697 4.480 -0.001 0.000 0.345 429 M C -0.849 175.209 176.300 -0.403 0.000 1.060 429 M CA -0.702 54.553 55.300 -0.074 0.000 1.011 429 M CB 1.393 33.968 32.600 -0.041 0.000 1.328 429 M HN 0.190 nan 8.290 nan 0.000 0.396 430 V N 2.848 122.389 119.914 -0.621 0.000 2.686 430 V HA 0.086 4.205 4.120 -0.001 0.000 0.295 430 V C 0.444 175.998 176.094 -0.900 0.000 1.055 430 V CA -0.348 61.355 62.300 -0.995 0.000 1.050 430 V CB 0.553 31.304 31.823 -1.787 0.000 0.984 430 V HN 0.584 nan 8.190 nan 0.000 0.482 431 H N 3.012 121.761 119.070 -0.536 0.000 2.741 431 H HA 0.315 4.871 4.556 -0.000 0.000 0.282 431 H C -0.715 174.214 175.328 -0.665 0.000 1.122 431 H CA -0.547 55.212 56.048 -0.480 0.000 1.293 431 H CB 0.814 30.331 29.762 -0.408 0.000 1.415 431 H HN 0.593 nan 8.280 nan 0.000 0.472 432 D N 2.027 122.195 120.400 -0.387 0.000 2.344 432 D HA 0.270 4.909 4.640 -0.001 0.000 0.239 432 D C 0.724 176.934 176.300 -0.151 0.000 1.064 432 D CA -0.636 53.228 54.000 -0.226 0.000 0.829 432 D CB 1.152 41.980 40.800 0.046 0.000 1.129 432 D HN 0.708 nan 8.370 nan 0.000 0.506 433 G N 2.138 110.827 108.800 -0.185 0.000 4.100 433 G HA2 0.544 4.504 3.960 -0.001 0.000 0.294 433 G HA3 0.544 4.504 3.960 -0.001 0.000 0.294 433 G C 0.604 175.446 174.900 -0.098 0.000 1.040 433 G CA 0.064 45.061 45.100 -0.172 0.000 0.829 433 G HN 0.878 nan 8.290 nan 0.000 0.505 434 G N 1.053 109.838 108.800 -0.026 0.000 2.796 434 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.571 434 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.571 434 G C 0.762 175.634 174.900 -0.046 0.000 1.370 434 G CA 0.017 45.105 45.100 -0.020 0.000 0.856 434 G HN 0.864 nan 8.290 nan 0.000 0.538 435 K N -0.472 119.900 120.400 -0.046 0.000 2.504 435 K HA 0.138 4.457 4.320 -0.001 0.000 0.195 435 K C 1.169 177.760 176.600 -0.016 0.000 1.036 435 K CA 1.623 57.881 56.287 -0.049 0.000 0.984 435 K CB 0.238 32.710 32.500 -0.047 0.000 0.788 435 K HN 0.389 nan 8.250 nan 0.000 0.488 436 E N 1.058 121.250 120.200 -0.014 0.000 2.476 436 E HA 0.034 4.384 4.350 -0.001 0.000 0.191 436 E C 0.127 176.745 176.600 0.031 0.000 1.064 436 E CA 0.312 56.719 56.400 0.012 0.000 0.866 436 E CB 0.616 30.319 29.700 0.006 0.000 0.952 436 E HN 0.330 nan 8.360 nan 0.000 0.492 437 T N -0.797 113.751 114.554 -0.010 0.000 2.618 437 T HA 0.326 4.676 4.350 -0.001 0.000 0.293 437 T C -1.218 173.413 174.700 -0.115 0.000 1.093 437 T CA -0.943 61.133 62.100 -0.040 0.000 1.061 437 T CB 0.511 69.259 68.868 -0.200 0.000 1.498 437 T HN 0.202 nan 8.240 nan 0.000 0.494 438 W N 1.545 122.595 121.300 -0.417 0.000 2.129 438 W HA 0.511 5.171 4.660 -0.000 0.000 0.349 438 W C -0.473 175.924 176.519 -0.204 0.000 1.279 438 W CA -0.419 56.630 57.345 -0.493 0.000 1.306 438 W CB -0.229 28.612 29.460 -1.032 0.000 1.140 438 W HN 0.629 nan 8.180 nan 0.000 0.613 439 H N 1.261 120.343 119.070 0.021 0.000 3.177 439 H HA 0.303 4.859 4.556 -0.001 0.000 0.314 439 H C -1.347 174.020 175.328 0.065 0.000 1.059 439 H CA 0.080 56.078 56.048 -0.083 0.000 1.515 439 H CB 1.650 31.336 29.762 -0.127 0.000 1.672 439 H HN 0.498 nan 8.280 nan 0.000 0.514 440 S N 2.690 118.378 115.700 -0.021 0.000 2.851 440 S HA 0.906 5.375 4.470 -0.001 0.000 0.313 440 S C -1.404 173.202 174.600 0.009 0.000 1.163 440 S CA -0.031 58.223 58.200 0.090 0.000 0.850 440 S CB 1.814 65.153 63.200 0.232 0.000 1.245 440 S HN 0.747 nan 8.310 nan 0.000 0.558 441 A N 0.322 123.233 122.820 0.151 0.000 2.475 441 A HA 0.899 5.219 4.320 -0.001 0.000 0.301 441 A C -0.343 177.341 177.584 0.167 0.000 1.059 441 A CA -0.218 51.794 52.037 -0.040 0.000 0.710 441 A CB 1.191 20.152 19.000 -0.066 0.000 1.288 441 A HN 1.254 nan 8.150 nan 0.000 0.408 442 A N 0.370 123.202 122.820 0.020 0.000 2.242 442 A HA 0.855 5.175 4.320 -0.001 0.000 0.304 442 A C 0.076 177.752 177.584 0.152 0.000 1.100 442 A CA -0.352 51.786 52.037 0.168 0.000 0.860 442 A CB 0.595 19.690 19.000 0.158 0.000 1.168 442 A HN 0.913 nan 8.150 nan 0.000 0.503 443 T N 0.923 115.586 114.554 0.181 0.000 2.890 443 T HA 0.587 4.937 4.350 -0.001 0.000 0.295 443 T C -0.321 174.456 174.700 0.128 0.000 0.993 443 T CA 0.135 62.355 62.100 0.199 0.000 0.979 443 T CB 1.179 70.189 68.868 0.238 0.000 0.967 443 T HN 1.069 nan 8.240 nan 0.000 0.441 444 A N 3.771 126.678 122.820 0.145 0.000 2.301 444 A HA 0.780 5.100 4.320 -0.001 0.000 0.298 444 A C -0.378 177.305 177.584 0.165 0.000 1.185 444 A CA -0.487 51.637 52.037 0.145 0.000 0.830 444 A CB -0.044 19.086 19.000 0.216 0.000 1.112 444 A HN 0.792 nan 8.150 nan 0.000 0.508 445 I N 2.380 123.013 120.570 0.105 0.000 2.382 445 I HA 0.300 4.470 4.170 -0.001 0.000 0.286 445 I C -1.057 175.054 176.117 -0.009 0.000 1.002 445 I CA 0.045 61.431 61.300 0.143 0.000 1.135 445 I CB 1.122 39.222 38.000 0.166 0.000 1.288 445 I HN 0.599 nan 8.210 nan 0.000 0.448 446 Y N 4.631 124.950 120.300 0.033 0.000 2.341 446 Y HA 0.573 5.123 4.550 -0.001 0.000 0.337 446 Y C 0.093 175.846 175.900 -0.245 0.000 1.014 446 Y CA -0.428 57.665 58.100 -0.012 0.000 1.111 446 Y CB 1.474 40.017 38.460 0.138 0.000 1.194 446 Y HN 0.490 nan 8.280 nan 0.000 0.462 447 c N 3.292 121.674 118.600 -0.363 0.000 2.667 447 c HA 0.443 5.012 4.570 -0.001 0.000 0.323 447 c C -0.230 173.188 174.090 -1.120 0.000 1.214 447 c CA -1.244 54.603 56.329 -0.805 0.000 1.721 447 c CB 1.515 43.725 42.510 -0.500 0.000 2.275 447 c HN 0.749 nan 8.230 nan 0.000 0.491 448 L N 3.857 124.223 121.223 -1.428 0.000 2.500 448 L HA 0.409 4.749 4.340 -0.001 0.000 0.272 448 L C -0.057 176.567 176.870 -0.409 0.000 1.149 448 L CA 1.136 55.447 54.840 -0.883 0.000 0.897 448 L CB -0.182 41.529 42.059 -0.581 0.000 1.178 448 L HN 0.781 nan 8.230 nan 0.000 0.473 449 M N 4.800 124.255 119.600 -0.241 0.000 2.221 449 M HA 0.678 5.158 4.480 -0.001 0.000 0.259 449 M C 0.084 176.353 176.300 -0.052 0.000 1.001 449 M CA -0.132 55.089 55.300 -0.131 0.000 1.009 449 M CB 1.196 33.715 32.600 -0.135 0.000 1.939 449 M HN 0.749 nan 8.290 nan 0.000 0.477 450 G N 2.174 110.959 108.800 -0.024 0.000 2.645 450 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.239 450 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.239 450 G C -0.878 174.044 174.900 0.037 0.000 1.331 450 G CA -0.033 45.070 45.100 0.004 0.000 0.890 450 G HN 1.071 nan 8.290 nan 0.000 0.572 451 S N -0.690 115.034 115.700 0.039 0.000 2.664 451 S HA 0.908 5.378 4.470 -0.001 0.000 0.304 451 S C 0.774 175.411 174.600 0.061 0.000 1.099 451 S CA 1.310 59.545 58.200 0.058 0.000 1.003 451 S CB 1.133 64.358 63.200 0.042 0.000 1.092 451 S HN 2.791 nan 8.310 nan 0.000 0.525 452 G N 0.332 109.178 108.800 0.076 0.000 2.358 452 G HA2 0.331 4.291 3.960 -0.001 0.000 0.198 452 G HA3 0.331 4.291 3.960 -0.001 0.000 0.198 452 G C -0.598 174.358 174.900 0.093 0.000 1.220 452 G CA 0.164 45.306 45.100 0.069 0.000 1.187 452 G HN 1.303 nan 8.290 nan 0.000 0.544 453 Q N -1.051 118.799 119.800 0.083 0.000 2.365 453 Q HA 0.840 5.180 4.340 -0.001 0.000 0.269 453 Q C 0.138 176.204 176.000 0.110 0.000 1.061 453 Q CA -0.233 55.629 55.803 0.098 0.000 0.816 453 Q CB 1.761 30.543 28.738 0.074 0.000 1.325 453 Q HN 1.981 nan 8.270 nan 0.000 0.446 454 L N 2.441 123.747 121.223 0.138 0.000 2.667 454 L HA -0.058 4.282 4.340 -0.001 0.000 0.278 454 L C 0.201 177.168 176.870 0.162 0.000 1.217 454 L CA 0.065 55.005 54.840 0.167 0.000 0.935 454 L CB 0.447 42.607 42.059 0.168 0.000 1.193 454 L HN 0.854 nan 8.230 nan 0.000 0.493 455 L N 5.523 126.856 121.223 0.185 0.000 2.286 455 L HA 0.204 4.543 4.340 -0.001 0.000 0.203 455 L C 0.027 177.086 176.870 0.315 0.000 1.068 455 L CA 0.947 55.885 54.840 0.164 0.000 0.811 455 L CB -0.550 41.541 42.059 0.054 0.000 0.989 455 L HN 0.601 nan 8.230 nan 0.000 0.467 456 W N 0.920 122.301 121.300 0.133 0.000 2.950 456 W HA 0.334 4.994 4.660 -0.001 0.000 0.340 456 W C -0.410 176.240 176.519 0.219 0.000 1.139 456 W CA -1.718 55.703 57.345 0.128 0.000 1.188 456 W CB 1.098 30.604 29.460 0.077 0.000 1.426 456 W HN 0.072 nan 8.180 nan 0.000 0.531 457 D N 0.774 121.265 120.400 0.150 0.000 2.388 457 D HA 0.442 5.081 4.640 -0.001 0.000 0.254 457 D C -0.668 175.630 176.300 -0.003 0.000 1.111 457 D CA -0.229 53.832 54.000 0.102 0.000 0.993 457 D CB 1.564 42.363 40.800 -0.002 0.000 1.118 457 D HN 0.077 nan 8.370 nan 0.000 0.502 458 T N -0.173 114.443 114.554 0.105 0.000 2.859 458 T HA 0.508 4.858 4.350 -0.001 0.000 0.281 458 T C -0.008 174.683 174.700 -0.015 0.000 1.005 458 T CA -0.731 61.391 62.100 0.038 0.000 1.025 458 T CB 1.434 70.401 68.868 0.166 0.000 0.977 458 T HN 0.482 nan 8.240 nan 0.000 0.458 459 V N 0.225 120.104 119.914 -0.058 0.000 2.914 459 V HA 0.696 4.816 4.120 -0.001 0.000 0.314 459 V C 1.098 177.190 176.094 -0.003 0.000 1.084 459 V CA -0.514 61.765 62.300 -0.036 0.000 0.963 459 V CB 1.394 33.173 31.823 -0.073 0.000 1.025 459 V HN 0.937 nan 8.190 nan 0.000 0.432 460 T N -1.204 113.370 114.554 0.034 0.000 3.014 460 T HA 0.247 4.597 4.350 -0.001 0.000 0.263 460 T C 1.711 176.441 174.700 0.050 0.000 1.078 460 T CA 1.555 63.707 62.100 0.086 0.000 1.135 460 T CB -0.283 68.720 68.868 0.225 0.000 0.895 460 T HN 2.574 nan 8.240 nan 0.000 0.480 461 G N 0.665 109.478 108.800 0.021 0.000 2.184 461 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.264 461 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.264 461 G C 0.128 175.024 174.900 -0.007 0.000 0.975 461 G CA 0.187 45.281 45.100 -0.010 0.000 0.642 461 G HN 0.783 nan 8.290 nan 0.000 0.536 462 V N 1.393 121.326 119.914 0.033 0.000 2.465 462 V HA 0.517 4.637 4.120 -0.001 0.000 0.279 462 V C 0.070 176.177 176.094 0.020 0.000 1.045 462 V CA -0.281 62.022 62.300 0.006 0.000 0.938 462 V CB 1.786 33.573 31.823 -0.059 0.000 0.986 462 V HN 0.367 nan 8.190 nan 0.000 0.467 463 D N 4.402 124.810 120.400 0.013 0.000 2.280 463 D HA 0.339 4.979 4.640 -0.001 0.000 0.236 463 D C 0.652 176.976 176.300 0.040 0.000 1.082 463 D CA -0.427 53.582 54.000 0.015 0.000 0.834 463 D CB 1.624 42.432 40.800 0.013 0.000 1.100 463 D HN 0.462 nan 8.370 nan 0.000 0.486 464 M N 2.617 122.210 119.600 -0.011 0.000 2.562 464 M HA 0.043 4.522 4.480 -0.001 0.000 0.257 464 M C 1.642 177.956 176.300 0.024 0.000 1.099 464 M CA 0.302 55.576 55.300 -0.043 0.000 1.099 464 M CB 0.219 32.604 32.600 -0.357 0.000 1.427 464 M HN 0.496 nan 8.290 nan 0.000 0.489 465 A N 0.541 123.375 122.820 0.024 0.000 2.119 465 A HA 0.165 4.484 4.320 -0.001 0.000 0.216 465 A C 1.192 178.828 177.584 0.086 0.000 1.152 465 A CA 0.355 52.419 52.037 0.045 0.000 0.708 465 A CB -0.243 18.769 19.000 0.020 0.000 0.805 465 A HN 0.344 nan 8.150 nan 0.000 0.460 466 L N 0.000 121.283 121.223 0.099 0.000 2.949 466 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 466 L CA 0.000 54.893 54.840 0.088 0.000 0.813 466 L CB 0.000 42.094 42.059 0.059 0.000 0.961 466 L HN 0.000 nan 8.230 nan 0.000 0.502