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 3k36_1_B DATA FIRST_RESID 78 DATA SEQUENCE PEWTYPRLSc PGSTFQKALL ISPHRFGETK GNSAPLIIRE PFIAcGPKEc DATA SEQUENCE KHFALTHYAA QPGGYYNGTR GDRNKLRHLI SVKLGKIPTV ENSIFHMAAW DATA SEQUENCE SGSAcHDGKE WTYIGVDGPD 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 0.000 177.177 177.300 -0.204 0.000 1.155 78 P CA 0.000 63.026 63.100 -0.123 0.000 0.800 78 P CB 0.000 31.653 31.700 -0.078 0.000 0.726 79 E N -0.722 119.391 120.200 -0.145 0.000 2.222 79 E HA 0.454 4.792 4.350 -0.021 0.000 0.267 79 E C -1.100 175.442 176.600 -0.096 0.000 0.963 79 E CA -0.506 55.796 56.400 -0.164 0.000 0.837 79 E CB 0.513 30.215 29.700 0.003 0.000 1.183 79 E HN 0.338 nan 8.360 nan 0.000 0.403 80 W N 2.197 123.521 121.300 0.039 0.000 2.257 80 W HA 0.075 4.722 4.660 -0.021 0.000 0.337 80 W C 0.769 177.192 176.519 -0.159 0.000 1.321 80 W CA -0.378 56.906 57.345 -0.101 0.000 1.267 80 W CB 0.333 29.655 29.460 -0.230 0.000 1.187 80 W HN 0.389 nan 8.180 nan 0.000 0.565 81 T N 0.474 115.068 114.554 0.067 0.000 2.882 81 T HA 0.449 4.787 4.350 -0.021 0.000 0.287 81 T C -1.027 173.485 174.700 -0.314 0.000 1.014 81 T CA -0.336 61.761 62.100 -0.004 0.000 1.049 81 T CB 0.816 69.707 68.868 0.038 0.000 1.001 81 T HN 0.323 nan 8.240 nan 0.000 0.525 82 Y N 0.322 120.594 120.300 -0.047 0.000 2.534 82 Y HA 0.489 5.027 4.550 -0.021 0.000 0.345 82 Y C -2.335 173.424 175.900 -0.236 0.000 1.031 82 Y CA -2.521 55.471 58.100 -0.180 0.000 1.022 82 Y CB 2.026 40.415 38.460 -0.119 0.000 1.292 82 Y HN 0.573 nan 8.280 nan 0.000 0.459 83 P HA 0.276 nan 4.420 nan 0.000 0.271 83 P C -0.940 176.316 177.300 -0.073 0.000 1.216 83 P CA -0.164 62.810 63.100 -0.209 0.000 0.776 83 P CB 1.310 32.775 31.700 -0.391 0.000 0.881 84 R N 1.205 121.693 120.500 -0.019 0.000 2.875 84 R HA 0.543 4.870 4.340 -0.021 0.000 0.251 84 R C -0.062 176.243 176.300 0.007 0.000 1.123 84 R CA -1.243 54.853 56.100 -0.005 0.000 1.064 84 R CB 0.151 30.454 30.300 0.006 0.000 1.205 84 R HN 0.257 nan 8.270 nan 0.000 0.503 85 L N 0.575 121.804 121.223 0.010 0.000 2.499 85 L HA 0.072 4.399 4.340 -0.021 0.000 0.281 85 L C 0.004 176.893 176.870 0.031 0.000 1.234 85 L CA 0.931 55.786 54.840 0.026 0.000 0.839 85 L CB 0.602 42.674 42.059 0.022 0.000 1.104 85 L HN 0.590 nan 8.230 nan 0.000 0.500 86 S N 0.251 115.980 115.700 0.049 0.000 2.610 86 S HA 0.283 4.740 4.470 -0.021 0.000 0.273 86 S C -0.155 174.462 174.600 0.029 0.000 1.274 86 S CA -0.880 57.345 58.200 0.042 0.000 1.023 86 S CB 0.679 63.920 63.200 0.069 0.000 0.962 86 S HN 0.683 nan 8.310 nan 0.000 0.523 87 c N 3.961 122.563 118.600 0.004 0.000 2.702 87 c HA 0.219 4.776 4.570 -0.021 0.000 0.411 87 c C -1.724 172.372 174.090 0.010 0.000 1.286 87 c CA -0.976 55.350 56.329 -0.004 0.000 1.979 87 c CB -1.116 41.375 42.510 -0.031 0.000 2.728 87 c HN 0.597 nan 8.230 nan 0.000 0.652 88 P HA 0.528 nan 4.420 nan 0.000 0.275 88 P C -0.075 177.240 177.300 0.025 0.000 1.227 88 P CA 0.633 63.751 63.100 0.029 0.000 0.781 88 P CB 0.723 32.435 31.700 0.021 0.000 0.906 89 G N -0.117 108.718 108.800 0.058 0.000 2.325 89 G HA2 0.387 4.334 3.960 -0.021 0.000 0.297 89 G HA3 0.387 4.334 3.960 -0.021 0.000 0.297 89 G C -0.448 174.543 174.900 0.151 0.000 1.448 89 G CA -0.102 45.037 45.100 0.065 0.000 0.838 89 G HN 0.526 nan 8.290 nan 0.000 0.579 90 S N -1.895 113.915 115.700 0.183 0.000 2.800 90 S HA 0.543 5.000 4.470 -0.021 0.000 0.266 90 S C 0.298 175.143 174.600 0.409 0.000 1.029 90 S CA 0.854 59.241 58.200 0.312 0.000 1.302 90 S CB 0.922 64.244 63.200 0.203 0.000 1.212 90 S HN 1.302 nan 8.310 nan 0.000 0.683 91 T N 0.918 115.653 114.554 0.302 0.000 2.864 91 T HA 0.722 5.060 4.350 -0.021 0.000 0.299 91 T C -1.918 172.928 174.700 0.243 0.000 1.166 91 T CA -0.436 61.877 62.100 0.354 0.000 1.007 91 T CB 0.934 69.959 68.868 0.262 0.000 1.219 91 T HN 0.077 nan 8.240 nan 0.000 0.506 92 F N 2.256 122.137 119.950 -0.115 0.000 2.399 92 F HA 0.657 5.172 4.527 -0.020 0.000 0.328 92 F C 0.706 176.543 175.800 0.062 0.000 1.084 92 F CA -0.627 57.294 58.000 -0.130 0.000 1.053 92 F CB 1.502 40.387 39.000 -0.191 0.000 1.209 92 F HN 0.329 nan 8.300 nan 0.000 0.502 93 Q N 0.872 120.797 119.800 0.208 0.000 2.456 93 Q HA 0.238 4.566 4.340 -0.021 0.000 0.283 93 Q C -0.880 175.148 176.000 0.046 0.000 1.084 93 Q CA -1.176 54.743 55.803 0.194 0.000 0.801 93 Q CB 2.749 31.521 28.738 0.057 0.000 1.434 93 Q HN 0.553 nan 8.270 nan 0.000 0.419 94 K N 0.440 120.743 120.400 -0.161 0.000 2.484 94 K HA 0.206 4.514 4.320 -0.021 0.000 0.280 94 K C 0.023 176.395 176.600 -0.380 0.000 1.013 94 K CA 0.647 56.448 56.287 -0.809 0.000 1.029 94 K CB 0.436 32.690 32.500 -0.411 0.000 0.902 94 K HN 0.723 nan 8.250 nan 0.000 0.481 95 A N 4.676 127.260 122.820 -0.394 0.000 1.993 95 A HA 0.223 4.530 4.320 -0.021 0.000 0.202 95 A C -0.421 177.097 177.584 -0.111 0.000 1.461 95 A CA 0.076 52.004 52.037 -0.181 0.000 0.824 95 A CB 0.341 19.258 19.000 -0.138 0.000 1.024 95 A HN 0.555 nan 8.150 nan 0.000 0.507 96 L N -0.650 120.506 121.223 -0.112 0.000 2.549 96 L HA 0.693 5.020 4.340 -0.021 0.000 0.259 96 L C -1.959 174.893 176.870 -0.029 0.000 0.934 96 L CA -0.606 54.208 54.840 -0.043 0.000 0.865 96 L CB 1.961 44.014 42.059 -0.011 0.000 1.352 96 L HN 0.271 nan 8.230 nan 0.000 0.410 97 L N 5.433 126.656 121.223 -0.001 0.000 2.346 97 L HA 0.716 5.043 4.340 -0.021 0.000 0.276 97 L C -1.334 175.562 176.870 0.044 0.000 1.006 97 L CA -0.244 54.612 54.840 0.027 0.000 0.817 97 L CB 1.616 43.692 42.059 0.028 0.000 1.272 97 L HN 0.491 nan 8.230 nan 0.000 0.421 98 I N 4.310 124.918 120.570 0.063 0.000 2.428 98 I HA 0.256 4.414 4.170 -0.021 0.000 0.279 98 I C -0.080 176.112 176.117 0.126 0.000 1.040 98 I CA -0.058 61.302 61.300 0.100 0.000 1.171 98 I CB 0.922 38.990 38.000 0.113 0.000 1.312 98 I HN 0.662 nan 8.210 nan 0.000 0.470 99 S N 8.579 124.331 115.700 0.086 0.000 2.328 99 S HA 0.405 4.862 4.470 -0.021 0.000 0.204 99 S C -1.341 173.242 174.600 -0.027 0.000 1.475 99 S CA -1.327 56.919 58.200 0.076 0.000 1.148 99 S CB 0.644 63.865 63.200 0.035 0.000 1.077 99 S HN 0.334 nan 8.310 nan 0.000 0.479 100 P HA -0.084 nan 4.420 nan 0.000 0.225 100 P C 0.681 177.801 177.300 -0.299 0.000 1.148 100 P CA 1.007 64.043 63.100 -0.106 0.000 0.779 100 P CB -0.063 31.513 31.700 -0.207 0.000 0.780 101 H N -1.078 117.912 119.070 -0.134 0.000 2.553 101 H HA 0.212 4.757 4.556 -0.018 0.000 0.265 101 H C 1.832 176.968 175.328 -0.321 0.000 0.964 101 H CA 0.098 55.992 56.048 -0.257 0.000 1.156 101 H CB 0.159 29.719 29.762 -0.336 0.000 1.411 101 H HN 0.020 nan 8.280 nan 0.000 0.558 102 R N 0.572 120.846 120.500 -0.377 0.000 2.211 102 R HA -0.116 4.212 4.340 -0.021 0.000 0.240 102 R C 0.575 176.480 176.300 -0.658 0.000 1.144 102 R CA 0.847 56.577 56.100 -0.617 0.000 0.992 102 R CB -0.338 29.401 30.300 -0.935 0.000 0.869 102 R HN 0.291 nan 8.270 nan 0.000 0.462 103 F N -1.949 117.958 119.950 -0.072 0.000 2.661 103 F HA 0.320 4.838 4.527 -0.015 0.000 0.306 103 F C 1.773 177.510 175.800 -0.105 0.000 1.094 103 F CA -0.361 57.591 58.000 -0.081 0.000 1.254 103 F CB 0.024 38.972 39.000 -0.086 0.000 1.040 103 F HN -0.114 nan 8.300 nan 0.000 0.562 104 G N 0.176 108.957 108.800 -0.031 0.000 3.379 104 G HA2 0.126 4.073 3.960 -0.021 0.000 0.253 104 G HA3 0.126 4.073 3.960 -0.021 0.000 0.253 104 G C 0.140 174.980 174.900 -0.100 0.000 1.262 104 G CA -0.180 44.860 45.100 -0.100 0.000 0.959 104 G HN 0.164 nan 8.290 nan 0.000 0.524 105 E N -0.737 119.442 120.200 -0.035 0.000 2.392 105 E HA 0.301 4.638 4.350 -0.021 0.000 0.259 105 E C 1.364 177.957 176.600 -0.012 0.000 1.108 105 E CA -0.119 56.269 56.400 -0.021 0.000 0.916 105 E CB 0.612 30.315 29.700 0.005 0.000 0.989 105 E HN -0.047 nan 8.360 nan 0.000 0.432 106 T N 1.224 115.778 114.554 -0.000 0.000 2.833 106 T HA -0.136 4.202 4.350 -0.021 0.000 0.269 106 T C 1.138 175.841 174.700 0.005 0.000 1.054 106 T CA 1.208 63.311 62.100 0.006 0.000 1.135 106 T CB -0.033 68.846 68.868 0.019 0.000 0.869 106 T HN 0.304 nan 8.240 nan 0.000 0.466 107 K N 0.568 120.974 120.400 0.010 0.000 2.366 107 K HA 0.128 4.436 4.320 -0.021 0.000 0.198 107 K C 1.419 178.026 176.600 0.012 0.000 1.044 107 K CA 0.080 56.374 56.287 0.011 0.000 0.973 107 K CB 0.075 32.584 32.500 0.015 0.000 0.767 107 K HN 0.299 nan 8.250 nan 0.000 0.475 108 G N 0.442 109.251 108.800 0.015 0.000 2.525 108 G HA2 0.070 4.018 3.960 -0.021 0.000 0.287 108 G HA3 0.070 4.018 3.960 -0.021 0.000 0.287 108 G C 0.072 174.975 174.900 0.005 0.000 1.350 108 G CA -0.464 44.648 45.100 0.021 0.000 1.039 108 G HN 0.107 nan 8.290 nan 0.000 0.513 109 N N -0.648 118.052 118.700 -0.000 0.000 2.466 109 N HA 0.216 4.944 4.740 -0.021 0.000 0.272 109 N C -0.454 175.038 175.510 -0.029 0.000 1.455 109 N CA -0.145 52.895 53.050 -0.017 0.000 0.875 109 N CB 1.224 39.697 38.487 -0.024 0.000 1.372 109 N HN 0.235 nan 8.380 nan 0.000 0.492 110 S N -0.084 115.605 115.700 -0.018 0.000 2.739 110 S HA 0.774 5.232 4.470 -0.021 0.000 0.306 110 S C -0.025 174.559 174.600 -0.026 0.000 1.115 110 S CA -0.585 57.595 58.200 -0.033 0.000 0.985 110 S CB 2.224 65.407 63.200 -0.029 0.000 1.133 110 S HN 0.214 nan 8.310 nan 0.000 0.541 111 A N 2.438 125.236 122.820 -0.038 0.000 3.355 111 A HA 0.479 4.787 4.320 -0.021 0.000 0.290 111 A C -2.871 174.681 177.584 -0.054 0.000 0.973 111 A CA -1.332 50.685 52.037 -0.033 0.000 0.933 111 A CB -0.029 18.961 19.000 -0.018 0.000 1.138 111 A HN 0.454 nan 8.150 nan 0.000 0.490 112 P HA 0.149 nan 4.420 nan 0.000 0.268 112 P C -0.040 177.186 177.300 -0.124 0.000 1.204 112 P CA 0.388 63.378 63.100 -0.184 0.000 0.768 112 P CB 0.857 32.302 31.700 -0.425 0.000 0.842 113 L N 3.542 124.706 121.223 -0.100 0.000 2.436 113 L HA 0.255 4.582 4.340 -0.021 0.000 0.265 113 L C 1.112 178.038 176.870 0.094 0.000 1.168 113 L CA -0.569 54.262 54.840 -0.014 0.000 0.815 113 L CB 0.157 42.162 42.059 -0.090 0.000 1.109 113 L HN 0.271 nan 8.230 nan 0.000 0.462 114 I N 3.914 124.597 120.570 0.189 0.000 2.301 114 I HA 0.165 4.322 4.170 -0.021 0.000 0.292 114 I C -0.070 176.195 176.117 0.246 0.000 1.046 114 I CA -0.207 61.273 61.300 0.300 0.000 1.282 114 I CB 0.632 38.838 38.000 0.343 0.000 1.409 114 I HN 0.409 nan 8.210 nan 0.000 0.484 115 I N 5.267 125.970 120.570 0.223 0.000 3.206 115 I HA 0.759 4.917 4.170 -0.021 0.000 0.313 115 I C -0.442 175.745 176.117 0.117 0.000 1.103 115 I CA -0.740 60.632 61.300 0.120 0.000 0.985 115 I CB 1.856 39.874 38.000 0.029 0.000 1.240 115 I HN 0.437 nan 8.210 nan 0.000 0.464 116 R N -0.079 120.461 120.500 0.068 0.000 2.764 116 R HA 0.327 4.655 4.340 -0.021 0.000 0.276 116 R C -1.265 175.080 176.300 0.075 0.000 1.021 116 R CA -0.950 55.179 56.100 0.048 0.000 0.870 116 R CB 1.351 31.683 30.300 0.053 0.000 1.293 116 R HN 0.762 nan 8.270 nan 0.000 0.469 117 E N 0.378 120.623 120.200 0.076 0.000 2.210 117 E HA -0.160 4.177 4.350 -0.021 0.000 0.201 117 E C -2.483 174.266 176.600 0.248 0.000 1.339 117 E CA 0.510 57.035 56.400 0.210 0.000 0.699 117 E CB -1.092 28.753 29.700 0.243 0.000 1.126 117 E HN 0.219 nan 8.360 nan 0.000 0.355 118 P HA 0.374 nan 4.420 nan 0.000 0.276 118 P C -0.299 176.998 177.300 -0.005 0.000 1.244 118 P CA -0.232 62.957 63.100 0.148 0.000 0.801 118 P CB 0.546 32.415 31.700 0.281 0.000 1.006 119 F N -1.026 118.718 119.950 -0.345 0.000 2.741 119 F HA 0.723 5.240 4.527 -0.015 0.000 0.313 119 F C -1.782 173.790 175.800 -0.381 0.000 1.153 119 F CA -1.303 56.071 58.000 -1.044 0.000 0.931 119 F CB 0.778 39.336 39.000 -0.738 0.000 1.335 119 F HN 0.048 nan 8.300 nan 0.000 0.460 120 I N 1.677 122.114 120.570 -0.222 0.000 2.608 120 I HA 0.829 4.987 4.170 -0.021 0.000 0.295 120 I C -0.775 175.423 176.117 0.135 0.000 1.049 120 I CA -1.052 60.151 61.300 -0.162 0.000 1.063 120 I CB 2.123 39.664 38.000 -0.766 0.000 1.248 120 I HN 1.015 nan 8.210 nan 0.000 0.424 121 A N 4.115 127.140 122.820 0.341 0.000 2.515 121 A HA 0.827 5.134 4.320 -0.021 0.000 0.298 121 A C -1.471 176.466 177.584 0.589 0.000 1.059 121 A CA -0.438 51.914 52.037 0.525 0.000 0.698 121 A CB 1.552 20.974 19.000 0.704 0.000 1.289 121 A HN 0.734 nan 8.150 nan 0.000 0.404 122 c N 0.907 119.770 118.600 0.439 0.000 2.507 122 c HA 0.885 5.443 4.570 -0.021 0.000 0.319 122 c C 1.076 175.190 174.090 0.041 0.000 1.208 122 c CA -0.075 56.440 56.329 0.310 0.000 1.619 122 c CB 1.205 43.875 42.510 0.267 0.000 2.230 122 c HN 1.193 nan 8.230 nan 0.000 0.492 123 G N 1.940 110.652 108.800 -0.147 0.000 2.753 123 G HA2 0.591 4.538 3.960 -0.021 0.000 0.285 123 G HA3 0.591 4.538 3.960 -0.021 0.000 0.285 123 G C -1.608 173.097 174.900 -0.324 0.000 1.344 123 G CA -0.616 44.138 45.100 -0.576 0.000 1.050 123 G HN 0.468 nan 8.290 nan 0.000 0.532 124 P HA -0.025 nan 4.420 nan 0.000 0.226 124 P C 0.950 178.184 177.300 -0.109 0.000 1.153 124 P CA 1.195 64.194 63.100 -0.170 0.000 0.777 124 P CB 0.270 31.886 31.700 -0.141 0.000 0.794 125 K N -1.276 119.051 120.400 -0.122 0.000 2.399 125 K HA 0.213 4.521 4.320 -0.021 0.000 0.196 125 K C 0.698 177.303 176.600 0.009 0.000 1.103 125 K CA -0.141 56.123 56.287 -0.039 0.000 0.986 125 K CB 0.888 33.376 32.500 -0.021 0.000 0.952 125 K HN -0.079 nan 8.250 nan 0.000 0.541 126 E N 0.254 120.474 120.200 0.033 0.000 2.375 126 E HA 0.284 4.621 4.350 -0.021 0.000 0.280 126 E C -1.678 175.034 176.600 0.187 0.000 0.972 126 E CA -0.967 55.498 56.400 0.109 0.000 0.782 126 E CB 2.226 32.016 29.700 0.149 0.000 1.229 126 E HN 0.243 nan 8.360 nan 0.000 0.439 127 c N 2.858 121.556 118.600 0.163 0.000 2.355 127 c HA 0.524 5.082 4.570 -0.021 0.000 0.332 127 c C -0.180 173.975 174.090 0.108 0.000 1.255 127 c CA -0.635 55.811 56.329 0.195 0.000 1.792 127 c CB 0.455 43.051 42.510 0.142 0.000 2.300 127 c HN 0.517 nan 8.230 nan 0.000 0.515 128 K N 1.435 121.892 120.400 0.095 0.000 2.182 128 K HA 0.320 4.627 4.320 -0.021 0.000 0.262 128 K C -0.450 175.969 176.600 -0.300 0.000 0.957 128 K CA -0.311 55.807 56.287 -0.282 0.000 0.842 128 K CB 1.071 33.093 32.500 -0.797 0.000 1.099 128 K HN 0.824 nan 8.250 nan 0.000 0.438 129 H N 4.179 122.950 119.070 -0.498 0.000 2.641 129 H HA 0.233 4.775 4.556 -0.024 0.000 0.295 129 H C -1.101 173.885 175.328 -0.570 0.000 1.070 129 H CA -0.707 55.103 56.048 -0.396 0.000 1.257 129 H CB 0.307 29.927 29.762 -0.236 0.000 1.393 129 H HN 0.356 nan 8.280 nan 0.000 0.464 130 F N 3.020 122.658 119.950 -0.520 0.000 2.440 130 F HA 0.647 5.168 4.527 -0.010 0.000 0.328 130 F C 0.321 175.749 175.800 -0.621 0.000 1.070 130 F CA -0.210 57.364 58.000 -0.710 0.000 1.011 130 F CB 1.878 40.123 39.000 -1.259 0.000 1.226 130 F HN 0.620 nan 8.300 nan 0.000 0.491 131 A N 1.364 124.053 122.820 -0.218 0.000 2.586 131 A HA 0.752 5.059 4.320 -0.021 0.000 0.290 131 A C -2.011 175.549 177.584 -0.039 0.000 1.086 131 A CA -0.793 51.175 52.037 -0.115 0.000 0.665 131 A CB 1.129 20.028 19.000 -0.168 0.000 1.279 131 A HN 0.664 nan 8.150 nan 0.000 0.423 132 L N 1.314 122.547 121.223 0.017 0.000 2.265 132 L HA 0.566 4.893 4.340 -0.021 0.000 0.289 132 L C 0.424 177.270 176.870 -0.040 0.000 1.033 132 L CA -0.364 54.484 54.840 0.015 0.000 0.814 132 L CB 1.690 43.790 42.059 0.070 0.000 1.203 132 L HN 0.781 nan 8.230 nan 0.000 0.423 133 T N 0.328 114.843 114.554 -0.065 0.000 2.929 133 T HA 0.237 4.575 4.350 -0.021 0.000 0.284 133 T C 0.854 175.562 174.700 0.014 0.000 1.014 133 T CA -0.404 61.667 62.100 -0.047 0.000 1.051 133 T CB 0.685 69.456 68.868 -0.161 0.000 1.028 133 T HN 0.516 nan 8.240 nan 0.000 0.485 134 H N 3.096 122.268 119.070 0.170 0.000 2.543 134 H HA 0.053 4.596 4.556 -0.021 0.000 0.269 134 H C -0.185 175.318 175.328 0.292 0.000 1.005 134 H CA 0.306 56.491 56.048 0.229 0.000 1.146 134 H CB -0.219 29.674 29.762 0.219 0.000 1.353 134 H HN 0.806 nan 8.280 nan 0.000 0.595 135 Y N -0.594 119.840 120.300 0.223 0.000 3.568 135 Y HA -0.197 4.342 4.550 -0.018 0.000 0.220 135 Y C -0.150 175.833 175.900 0.137 0.000 1.319 135 Y CA 0.310 58.515 58.100 0.176 0.000 1.629 135 Y CB -1.388 37.127 38.460 0.091 0.000 1.515 135 Y HN 0.373 nan 8.280 nan 0.000 0.613 136 A N -0.161 122.834 122.820 0.293 0.000 2.594 136 A HA 0.991 5.299 4.320 -0.021 0.000 0.295 136 A C -0.938 176.794 177.584 0.246 0.000 1.071 136 A CA -0.174 52.046 52.037 0.305 0.000 0.685 136 A CB 1.180 20.404 19.000 0.374 0.000 1.285 136 A HN 1.212 nan 8.150 nan 0.000 0.405 137 A N 0.445 123.402 122.820 0.228 0.000 2.386 137 A HA 0.832 5.139 4.320 -0.021 0.000 0.308 137 A C -0.596 177.097 177.584 0.182 0.000 1.128 137 A CA -0.569 51.560 52.037 0.154 0.000 0.789 137 A CB 1.503 20.557 19.000 0.090 0.000 1.325 137 A HN 0.896 nan 8.150 nan 0.000 0.437 138 Q N 1.259 121.104 119.800 0.075 0.000 2.331 138 Q HA 0.481 4.808 4.340 -0.021 0.000 0.267 138 Q C -2.711 173.253 176.000 -0.059 0.000 1.006 138 Q CA -2.135 53.655 55.803 -0.021 0.000 0.818 138 Q CB 2.299 30.803 28.738 -0.390 0.000 1.276 138 Q HN 0.544 nan 8.270 nan 0.000 0.450 139 P HA 0.424 nan 4.420 nan 0.000 0.277 139 P C -0.618 176.696 177.300 0.023 0.000 1.240 139 P CA 0.092 63.212 63.100 0.033 0.000 0.798 139 P CB 1.651 33.351 31.700 0.001 0.000 0.979 140 G N -0.293 108.464 108.800 -0.071 0.000 2.554 140 G HA2 0.496 4.444 3.960 -0.021 0.000 0.306 140 G HA3 0.496 4.444 3.960 -0.021 0.000 0.306 140 G C -0.208 174.316 174.900 -0.627 0.000 1.320 140 G CA -0.168 44.788 45.100 -0.240 0.000 0.800 140 G HN 0.459 nan 8.290 nan 0.000 0.481 141 G N -1.616 106.840 108.800 -0.573 0.000 3.228 141 G HA2 0.345 4.292 3.960 -0.021 0.000 0.245 141 G HA3 0.345 4.292 3.960 -0.021 0.000 0.245 141 G C -0.132 174.332 174.900 -0.727 0.000 1.051 141 G CA 0.163 44.841 45.100 -0.703 0.000 0.809 141 G HN 0.332 nan 8.290 nan 0.000 0.531 142 Y N 0.369 120.562 120.300 -0.179 0.000 2.774 142 Y HA 0.352 4.889 4.550 -0.022 0.000 0.305 142 Y C 1.185 177.166 175.900 0.136 0.000 1.067 142 Y CA -1.475 56.623 58.100 -0.002 0.000 1.304 142 Y CB 0.031 38.526 38.460 0.059 0.000 1.209 142 Y HN 0.103 nan 8.280 nan 0.000 0.543 143 Y N -0.510 119.872 120.300 0.137 0.000 2.293 143 Y HA -0.168 4.368 4.550 -0.022 0.000 0.291 143 Y C 1.239 177.183 175.900 0.074 0.000 1.137 143 Y CA -0.019 58.159 58.100 0.131 0.000 1.202 143 Y CB -0.701 37.847 38.460 0.148 0.000 0.990 143 Y HN 0.205 nan 8.280 nan 0.000 0.537 144 N N 0.228 119.060 118.700 0.221 0.000 2.447 144 N HA 0.254 4.981 4.740 -0.021 0.000 0.263 144 N C 1.077 176.632 175.510 0.075 0.000 1.226 144 N CA 1.472 54.594 53.050 0.120 0.000 0.906 144 N CB 0.393 38.934 38.487 0.090 0.000 1.060 144 N HN 0.481 nan 8.380 nan 0.000 0.468 145 G N 1.671 110.475 108.800 0.008 0.000 2.213 145 G HA2 -0.317 3.630 3.960 -0.021 0.000 0.236 145 G HA3 -0.317 3.630 3.960 -0.021 0.000 0.236 145 G C 0.871 175.621 174.900 -0.251 0.000 0.991 145 G CA 0.680 45.748 45.100 -0.054 0.000 0.629 145 G HN 0.803 nan 8.290 nan 0.000 0.517 146 T N -1.966 112.410 114.554 -0.297 0.000 3.148 146 T HA 0.258 4.596 4.350 -0.021 0.000 0.253 146 T C 1.727 176.260 174.700 -0.278 0.000 1.134 146 T CA 1.161 62.862 62.100 -0.664 0.000 1.051 146 T CB 0.103 68.862 68.868 -0.182 0.000 0.959 146 T HN 0.380 nan 8.240 nan 0.000 0.525 147 R N 0.569 120.940 120.500 -0.216 0.000 2.297 147 R HA 0.287 4.615 4.340 -0.021 0.000 0.197 147 R C 1.192 177.401 176.300 -0.152 0.000 0.943 147 R CA 0.020 55.914 56.100 -0.343 0.000 1.038 147 R CB -0.066 30.006 30.300 -0.379 0.000 0.957 147 R HN 0.523 nan 8.270 nan 0.000 0.484 148 G N -0.800 107.987 108.800 -0.021 0.000 2.522 148 G HA2 0.064 4.011 3.960 -0.021 0.000 0.304 148 G HA3 0.064 4.011 3.960 -0.021 0.000 0.304 148 G C -0.224 174.799 174.900 0.207 0.000 1.210 148 G CA -0.499 44.641 45.100 0.068 0.000 0.960 148 G HN 0.043 nan 8.290 nan 0.000 0.497 149 D N -0.704 119.761 120.400 0.109 0.000 2.431 149 D HA 0.061 4.689 4.640 -0.021 0.000 0.235 149 D C 0.707 177.033 176.300 0.044 0.000 0.980 149 D CA 0.631 54.686 54.000 0.092 0.000 0.912 149 D CB 0.648 41.469 40.800 0.035 0.000 1.056 149 D HN 0.220 nan 8.370 nan 0.000 0.494 150 R N 1.308 121.748 120.500 -0.100 0.000 2.393 150 R HA 0.442 4.770 4.340 -0.021 0.000 0.315 150 R C -0.762 175.481 176.300 -0.095 0.000 0.952 150 R CA -0.511 55.380 56.100 -0.348 0.000 0.842 150 R CB 1.408 31.188 30.300 -0.866 0.000 1.163 150 R HN 0.138 nan 8.270 nan 0.000 0.450 151 N N -0.186 118.568 118.700 0.090 0.000 3.046 151 N HA 0.107 4.835 4.740 -0.021 0.000 0.243 151 N C -0.662 175.004 175.510 0.261 0.000 1.452 151 N CA -1.044 52.101 53.050 0.159 0.000 0.882 151 N CB 0.962 39.557 38.487 0.180 0.000 1.425 151 N HN 0.185 nan 8.380 nan 0.000 0.517 152 K N -0.194 120.322 120.400 0.193 0.000 2.487 152 K HA 0.290 4.597 4.320 -0.021 0.000 0.192 152 K C 0.476 177.185 176.600 0.183 0.000 1.027 152 K CA 0.456 56.852 56.287 0.180 0.000 1.054 152 K CB -0.226 32.340 32.500 0.110 0.000 0.824 152 K HN 0.440 nan 8.250 nan 0.000 0.510 153 L N -0.266 121.091 121.223 0.223 0.000 2.556 153 L HA 0.146 4.473 4.340 -0.021 0.000 0.226 153 L C 0.771 177.942 176.870 0.501 0.000 1.089 153 L CA -0.317 54.679 54.840 0.260 0.000 0.864 153 L CB 0.267 42.426 42.059 0.167 0.000 1.067 153 L HN -0.033 nan 8.230 nan 0.000 0.477 154 R N 0.211 120.952 120.500 0.402 0.000 2.489 154 R HA 0.159 4.486 4.340 -0.021 0.000 0.287 154 R C -1.047 175.477 176.300 0.373 0.000 1.053 154 R CA 0.445 56.749 56.100 0.342 0.000 1.036 154 R CB 0.136 30.591 30.300 0.258 0.000 0.966 154 R HN 0.029 nan 8.270 nan 0.000 0.432 155 H N 1.836 120.993 119.070 0.145 0.000 2.851 155 H HA 0.323 4.866 4.556 -0.021 0.000 0.372 155 H C -1.323 174.005 175.328 -0.000 0.000 1.158 155 H CA -0.796 55.318 56.048 0.110 0.000 1.159 155 H CB 1.388 31.266 29.762 0.194 0.000 1.757 155 H HN 0.377 nan 8.280 nan 0.000 0.546 156 L N 3.991 125.278 121.223 0.106 0.000 2.313 156 L HA 0.395 4.722 4.340 -0.021 0.000 0.282 156 L C -0.809 176.075 176.870 0.023 0.000 1.092 156 L CA -0.118 54.781 54.840 0.098 0.000 0.831 156 L CB -0.550 41.605 42.059 0.161 0.000 1.159 156 L HN 0.594 nan 8.230 nan 0.000 0.442 157 I N 2.151 122.651 120.570 -0.117 0.000 2.934 157 I HA 0.951 5.108 4.170 -0.021 0.000 0.306 157 I C -0.469 175.464 176.117 -0.307 0.000 1.110 157 I CA -0.392 60.667 61.300 -0.400 0.000 1.019 157 I CB 2.253 39.807 38.000 -0.743 0.000 1.227 157 I HN 0.604 nan 8.210 nan 0.000 0.434 158 S N 2.551 117.965 115.700 -0.477 0.000 2.579 158 S HA 0.947 5.404 4.470 -0.021 0.000 0.272 158 S C -0.814 173.489 174.600 -0.494 0.000 1.141 158 S CA -0.276 57.569 58.200 -0.592 0.000 0.843 158 S CB 1.585 64.252 63.200 -0.889 0.000 1.122 158 S HN 1.758 nan 8.310 nan 0.000 0.468 159 V N -1.159 118.477 119.914 -0.464 0.000 3.007 159 V HA 0.665 4.772 4.120 -0.021 0.000 0.311 159 V C -0.292 175.645 176.094 -0.261 0.000 1.120 159 V CA -1.243 60.877 62.300 -0.299 0.000 0.980 159 V CB 1.620 33.315 31.823 -0.214 0.000 1.033 159 V HN 1.211 nan 8.190 nan 0.000 0.429 160 K N 2.058 122.355 120.400 -0.172 0.000 2.484 160 K HA 0.155 4.463 4.320 -0.021 0.000 0.280 160 K C -0.304 176.260 176.600 -0.060 0.000 1.013 160 K CA -0.449 55.773 56.287 -0.108 0.000 1.029 160 K CB 0.689 33.154 32.500 -0.059 0.000 0.902 160 K HN 0.781 nan 8.250 nan 0.000 0.481 161 L N 4.770 125.971 121.223 -0.038 0.000 2.601 161 L HA 0.036 4.363 4.340 -0.021 0.000 0.277 161 L C 1.068 177.937 176.870 -0.002 0.000 1.219 161 L CA 2.203 57.036 54.840 -0.013 0.000 0.915 161 L CB 0.100 42.142 42.059 -0.028 0.000 1.160 161 L HN 1.003 nan 8.230 nan 0.000 0.494 162 G N 2.744 111.549 108.800 0.009 0.000 2.231 162 G HA2 -0.171 3.776 3.960 -0.021 0.000 0.206 162 G HA3 -0.171 3.776 3.960 -0.021 0.000 0.206 162 G C 0.217 175.128 174.900 0.019 0.000 0.996 162 G CA -0.201 44.908 45.100 0.014 0.000 0.645 162 G HN 0.530 nan 8.290 nan 0.000 0.498 163 K N 0.919 121.328 120.400 0.014 0.000 2.138 163 K HA 0.587 4.894 4.320 -0.021 0.000 0.263 163 K C 0.430 177.040 176.600 0.017 0.000 0.965 163 K CA -0.926 55.358 56.287 -0.005 0.000 0.868 163 K CB 1.608 34.084 32.500 -0.041 0.000 1.083 163 K HN 0.121 nan 8.250 nan 0.000 0.443 164 I N 4.549 125.122 120.570 0.005 0.000 2.517 164 I HA 0.056 4.214 4.170 -0.021 0.000 0.285 164 I C -1.921 174.164 176.117 -0.052 0.000 1.106 164 I CA -2.592 58.719 61.300 0.018 0.000 1.402 164 I CB 0.001 38.022 38.000 0.035 0.000 1.399 164 I HN 0.132 nan 8.210 nan 0.000 0.535 165 P HA 0.145 nan 4.420 nan 0.000 0.273 165 P C -0.297 176.915 177.300 -0.147 0.000 1.428 165 P CA -0.078 62.922 63.100 -0.167 0.000 0.995 165 P CB -0.126 31.419 31.700 -0.258 0.000 1.286 166 T N -1.490 112.991 114.554 -0.122 0.000 2.940 166 T HA 0.287 4.624 4.350 -0.021 0.000 0.288 166 T C 1.381 176.041 174.700 -0.066 0.000 1.045 166 T CA -0.800 61.245 62.100 -0.092 0.000 1.018 166 T CB 0.616 69.437 68.868 -0.079 0.000 1.151 166 T HN -0.076 nan 8.240 nan 0.000 0.529 167 V N 0.823 120.720 119.914 -0.028 0.000 2.277 167 V HA -0.244 3.864 4.120 -0.021 0.000 0.253 167 V C 2.639 178.743 176.094 0.017 0.000 1.067 167 V CA 2.392 64.704 62.300 0.020 0.000 1.047 167 V CB -0.871 30.959 31.823 0.011 0.000 0.649 167 V HN 0.980 nan 8.190 nan 0.000 0.447 168 E N -0.941 119.244 120.200 -0.024 0.000 2.190 168 E HA -0.079 4.258 4.350 -0.021 0.000 0.191 168 E C 2.067 178.638 176.600 -0.048 0.000 0.978 168 E CA 0.432 56.812 56.400 -0.034 0.000 0.839 168 E CB -0.061 29.613 29.700 -0.044 0.000 0.787 168 E HN 0.518 nan 8.360 nan 0.000 0.473 169 N N 0.385 119.044 118.700 -0.068 0.000 2.270 169 N HA -0.022 4.706 4.740 -0.021 0.000 0.181 169 N C 0.331 175.773 175.510 -0.113 0.000 1.016 169 N CA 0.452 53.449 53.050 -0.088 0.000 0.870 169 N CB 0.113 38.542 38.487 -0.097 0.000 0.979 169 N HN -0.094 nan 8.380 nan 0.000 0.431 170 S N 0.128 115.755 115.700 -0.123 0.000 2.603 170 S HA 0.348 4.805 4.470 -0.021 0.000 0.268 170 S C 0.181 174.698 174.600 -0.138 0.000 1.317 170 S CA -0.469 57.609 58.200 -0.204 0.000 1.012 170 S CB 1.459 64.473 63.200 -0.310 0.000 0.926 170 S HN 0.120 nan 8.310 nan 0.000 0.539 171 I N 1.465 121.873 120.570 -0.269 0.000 2.608 171 I HA 0.464 4.622 4.170 -0.021 0.000 0.295 171 I C -1.648 174.242 176.117 -0.377 0.000 1.049 171 I CA -1.058 60.117 61.300 -0.209 0.000 1.063 171 I CB 1.122 38.949 38.000 -0.288 0.000 1.248 171 I HN 0.525 nan 8.210 nan 0.000 0.424 172 F N 6.109 125.822 119.950 -0.395 0.000 2.405 172 F HA 0.346 4.856 4.527 -0.029 0.000 0.355 172 F C 1.198 176.836 175.800 -0.271 0.000 1.121 172 F CA -0.544 57.282 58.000 -0.290 0.000 1.112 172 F CB 0.815 39.713 39.000 -0.170 0.000 1.126 172 F HN 0.533 nan 8.300 nan 0.000 0.481 173 H N 3.475 122.576 119.070 0.052 0.000 2.370 173 H HA 0.216 4.759 4.556 -0.022 0.000 0.304 173 H C 0.294 175.677 175.328 0.092 0.000 1.055 173 H CA 1.212 57.213 56.048 -0.079 0.000 1.373 173 H CB 0.465 30.059 29.762 -0.281 0.000 1.423 173 H HN 0.610 nan 8.280 nan 0.000 0.533 174 M N -1.985 117.771 119.600 0.261 0.000 2.853 174 M HA 0.578 5.046 4.480 -0.021 0.000 0.273 174 M C -1.639 174.516 176.300 -0.241 0.000 1.128 174 M CA -0.951 54.438 55.300 0.148 0.000 0.814 174 M CB 2.061 34.794 32.600 0.221 0.000 1.667 174 M HN -0.103 nan 8.290 nan 0.000 0.519 175 A N 1.663 124.183 122.820 -0.499 0.000 2.491 175 A HA 0.749 5.057 4.320 -0.021 0.000 0.261 175 A C 0.006 177.371 177.584 -0.364 0.000 1.101 175 A CA 0.450 52.027 52.037 -0.767 0.000 0.772 175 A CB -0.746 18.012 19.000 -0.404 0.000 1.043 175 A HN 1.728 nan 8.150 nan 0.000 0.501 176 A N 3.073 125.726 122.820 -0.279 0.000 2.566 176 A HA 0.618 4.926 4.320 -0.021 0.000 0.297 176 A C -0.103 177.423 177.584 -0.097 0.000 1.059 176 A CA -0.470 51.411 52.037 -0.260 0.000 0.691 176 A CB 0.687 19.595 19.000 -0.154 0.000 1.282 176 A HN 1.408 nan 8.150 nan 0.000 0.401 177 W N 1.224 122.539 121.300 0.025 0.000 2.991 177 W HA 0.533 5.181 4.660 -0.020 0.000 0.391 177 W C -0.022 176.527 176.519 0.050 0.000 1.054 177 W CA 0.219 57.585 57.345 0.034 0.000 1.856 177 W CB 0.129 29.613 29.460 0.040 0.000 1.132 177 W HN 0.732 nan 8.180 nan 0.000 0.601 178 S N 0.524 116.275 115.700 0.085 0.000 2.566 178 S HA 0.677 5.135 4.470 -0.021 0.000 0.273 178 S C -0.621 173.984 174.600 0.010 0.000 1.157 178 S CA -0.175 58.094 58.200 0.114 0.000 0.938 178 S CB 1.335 64.627 63.200 0.154 0.000 1.087 178 S HN 0.256 nan 8.310 nan 0.000 0.474 179 G N 1.298 110.133 108.800 0.059 0.000 2.519 179 G HA2 0.764 4.712 3.960 -0.021 0.000 0.307 179 G HA3 0.764 4.712 3.960 -0.021 0.000 0.307 179 G C -1.166 173.680 174.900 -0.090 0.000 1.266 179 G CA -0.544 44.595 45.100 0.066 0.000 0.970 179 G HN 0.858 nan 8.290 nan 0.000 0.481 180 S N -1.264 114.384 115.700 -0.087 0.000 2.567 180 S HA 0.864 5.321 4.470 -0.021 0.000 0.270 180 S C -1.051 173.496 174.600 -0.087 0.000 1.152 180 S CA 0.248 58.273 58.200 -0.292 0.000 0.835 180 S CB 1.567 64.601 63.200 -0.277 0.000 1.115 180 S HN 2.128 nan 8.310 nan 0.000 0.459 181 A N 0.919 123.670 122.820 -0.115 0.000 2.604 181 A HA 0.875 5.183 4.320 -0.021 0.000 0.295 181 A C -0.865 176.766 177.584 0.078 0.000 1.067 181 A CA -0.224 51.731 52.037 -0.137 0.000 0.683 181 A CB 0.580 19.128 19.000 -0.754 0.000 1.281 181 A HN 2.216 nan 8.150 nan 0.000 0.407 182 c N -0.400 118.313 118.600 0.188 0.000 3.292 182 c HA 0.770 5.327 4.570 -0.021 0.000 0.368 182 c C -0.898 173.187 174.090 -0.009 0.000 1.141 182 c CA -0.739 55.706 56.329 0.195 0.000 1.194 182 c CB 0.255 42.823 42.510 0.097 0.000 1.533 182 c HN 1.329 nan 8.230 nan 0.000 0.532 183 H N 0.825 119.662 119.070 -0.389 0.000 2.457 183 H HA 0.572 5.114 4.556 -0.023 0.000 0.335 183 H C 0.549 175.732 175.328 -0.243 0.000 1.115 183 H CA 0.212 55.889 56.048 -0.618 0.000 1.219 183 H CB 1.512 30.573 29.762 -1.168 0.000 1.471 183 H HN 0.841 nan 8.280 nan 0.000 0.491 184 D N 2.195 122.510 120.400 -0.142 0.000 2.369 184 D HA 0.167 4.794 4.640 -0.021 0.000 0.211 184 D C 1.471 177.914 176.300 0.239 0.000 1.077 184 D CA 0.586 54.636 54.000 0.084 0.000 0.842 184 D CB 0.699 41.576 40.800 0.128 0.000 0.947 184 D HN 0.813 nan 8.370 nan 0.000 0.509 185 G N 0.418 109.407 108.800 0.314 0.000 2.391 185 G HA2 -0.271 3.676 3.960 -0.021 0.000 0.204 185 G HA3 -0.271 3.676 3.960 -0.021 0.000 0.204 185 G C 1.165 176.165 174.900 0.166 0.000 1.012 185 G CA 0.173 45.413 45.100 0.234 0.000 0.651 185 G HN 0.354 nan 8.290 nan 0.000 0.494 186 K N -0.238 120.159 120.400 -0.004 0.000 2.306 186 K HA 0.427 4.734 4.320 -0.021 0.000 0.200 186 K C 0.522 176.949 176.600 -0.288 0.000 1.083 186 K CA 0.810 57.032 56.287 -0.108 0.000 0.959 186 K CB 0.890 33.296 32.500 -0.156 0.000 0.994 186 K HN 0.273 nan 8.250 nan 0.000 0.492 187 E N -0.518 119.264 120.200 -0.697 0.000 2.407 187 E HA 0.207 4.544 4.350 -0.021 0.000 0.279 187 E C -1.945 174.069 176.600 -0.977 0.000 1.012 187 E CA -0.682 55.254 56.400 -0.773 0.000 0.800 187 E CB 0.717 29.946 29.700 -0.785 0.000 1.276 187 E HN 0.002 nan 8.360 nan 0.000 0.452 188 W N 1.457 122.388 121.300 -0.616 0.000 2.238 188 W HA 0.400 5.047 4.660 -0.021 0.000 0.321 188 W C 0.102 176.276 176.519 -0.576 0.000 1.293 188 W CA -0.041 56.961 57.345 -0.571 0.000 1.204 188 W CB 1.417 30.452 29.460 -0.708 0.000 1.167 188 W HN 0.186 nan 8.180 nan 0.000 0.553 189 T N 3.632 118.105 114.554 -0.135 0.000 2.795 189 T HA 0.359 4.696 4.350 -0.021 0.000 0.282 189 T C -1.199 173.364 174.700 -0.229 0.000 0.980 189 T CA -0.383 61.692 62.100 -0.042 0.000 1.012 189 T CB 0.320 69.234 68.868 0.076 0.000 0.936 189 T HN 0.051 nan 8.240 nan 0.000 0.457 190 Y N 2.167 122.504 120.300 0.062 0.000 2.364 190 Y HA 0.672 5.207 4.550 -0.024 0.000 0.340 190 Y C 0.035 175.924 175.900 -0.019 0.000 0.975 190 Y CA -1.225 56.853 58.100 -0.037 0.000 1.089 190 Y CB 1.133 39.520 38.460 -0.122 0.000 1.192 190 Y HN 0.463 nan 8.280 nan 0.000 0.454 191 I N 2.111 122.744 120.570 0.105 0.000 2.498 191 I HA 0.767 4.925 4.170 -0.021 0.000 0.290 191 I C -0.119 176.007 176.117 0.015 0.000 1.032 191 I CA -0.660 60.663 61.300 0.038 0.000 1.073 191 I CB 2.482 40.468 38.000 -0.024 0.000 1.251 191 I HN 0.782 nan 8.210 nan 0.000 0.426 192 G N 4.880 113.668 108.800 -0.020 0.000 2.741 192 G HA2 0.578 4.526 3.960 -0.021 0.000 0.293 192 G HA3 0.578 4.526 3.960 -0.021 0.000 0.293 192 G C -1.496 173.286 174.900 -0.197 0.000 1.457 192 G CA -0.397 44.650 45.100 -0.088 0.000 1.098 192 G HN 0.298 nan 8.290 nan 0.000 0.536 193 V N 3.352 123.065 119.914 -0.335 0.000 2.407 193 V HA 0.565 4.673 4.120 -0.021 0.000 0.278 193 V C -0.222 175.240 176.094 -1.053 0.000 1.037 193 V CA -0.354 61.614 62.300 -0.554 0.000 0.900 193 V CB 1.184 32.698 31.823 -0.515 0.000 0.983 193 V HN 0.975 nan 8.190 nan 0.000 0.459 194 D N 2.930 122.835 120.400 -0.825 0.000 2.837 194 D HA 0.810 5.438 4.640 -0.021 0.000 0.294 194 D C 0.088 176.269 176.300 -0.199 0.000 1.158 194 D CA 0.034 53.499 54.000 -0.892 0.000 1.073 194 D CB 1.540 42.059 40.800 -0.469 0.000 1.419 194 D HN 1.100 nan 8.370 nan 0.000 0.584 195 G N -0.963 107.957 108.800 0.200 0.000 2.525 195 G HA2 0.134 4.081 3.960 -0.021 0.000 0.685 195 G HA3 0.134 4.081 3.960 -0.021 0.000 0.685 195 G C -2.913 172.233 174.900 0.410 0.000 1.290 195 G CA -0.480 44.778 45.100 0.265 0.000 0.915 195 G HN 0.686 nan 8.290 nan 0.000 0.548 196 P HA 0.330 nan 4.420 nan 0.000 0.274 196 P C 0.193 177.589 177.300 0.159 0.000 1.231 196 P CA -0.169 63.027 63.100 0.160 0.000 0.790 196 P CB 0.688 32.447 31.700 0.098 0.000 0.951 197 D N 0.928 121.359 120.400 0.053 0.000 2.133 197 D HA -0.206 4.421 4.640 -0.021 0.000 0.195 197 D C 1.459 177.790 176.300 0.051 0.000 0.997 197 D CA 1.952 55.956 54.000 0.007 0.000 0.840 197 D CB -0.699 40.065 40.800 -0.061 0.000 0.947 197 D HN 0.658 nan 8.370 nan 0.000 0.452 198 N N -1.117 117.611 118.700 0.046 0.000 2.422 198 N HA -0.082 4.645 4.740 -0.021 0.000 0.181 198 N C 0.359 175.902 175.510 0.056 0.000 1.080 198 N CA 0.266 53.339 53.050 0.038 0.000 0.893 198 N CB 0.255 38.756 38.487 0.023 0.000 0.973 198 N HN -0.137 nan 8.380 nan 0.000 0.456 199 N N 0.153 118.907 118.700 0.089 0.000 2.651 199 N HA 0.308 5.036 4.740 -0.021 0.000 0.277 199 N C -1.479 174.119 175.510 0.147 0.000 1.787 199 N CA -0.309 52.804 53.050 0.104 0.000 0.818 199 N CB 0.957 39.492 38.487 0.080 0.000 1.316 199 N HN 0.383 nan 8.380 nan 0.000 0.503 200 A N 0.393 123.317 122.820 0.174 0.000 2.313 200 A HA 0.641 4.949 4.320 -0.021 0.000 0.261 200 A C -0.549 177.093 177.584 0.097 0.000 1.090 200 A CA -0.229 51.925 52.037 0.195 0.000 0.807 200 A CB 0.514 19.719 19.000 0.341 0.000 1.055 200 A HN 0.415 nan 8.150 nan 0.000 0.492 201 L N 1.055 122.273 121.223 -0.008 0.000 2.404 201 L HA 0.537 4.864 4.340 -0.021 0.000 0.272 201 L C -0.814 175.979 176.870 -0.129 0.000 0.980 201 L CA -0.298 54.492 54.840 -0.082 0.000 0.836 201 L CB 1.540 43.541 42.059 -0.097 0.000 1.238 201 L HN 0.723 nan 8.230 nan 0.000 0.408 202 L N 5.264 126.443 121.223 -0.073 0.000 2.305 202 L HA 0.503 4.831 4.340 -0.021 0.000 0.281 202 L C -0.778 176.062 176.870 -0.050 0.000 1.085 202 L CA -0.042 54.762 54.840 -0.061 0.000 0.813 202 L CB 0.323 42.389 42.059 0.010 0.000 1.157 202 L HN 0.640 nan 8.230 nan 0.000 0.436 203 K N 6.427 126.801 120.400 -0.044 0.000 2.371 203 K HA 0.583 4.890 4.320 -0.021 0.000 0.251 203 K C -1.395 175.238 176.600 0.056 0.000 0.934 203 K CA -0.641 55.650 56.287 0.007 0.000 0.798 203 K CB 2.540 35.045 32.500 0.008 0.000 1.204 203 K HN 0.531 nan 8.250 nan 0.000 0.427 204 I N 2.169 122.798 120.570 0.097 0.000 2.436 204 I HA 0.315 4.472 4.170 -0.021 0.000 0.289 204 I C -0.622 175.587 176.117 0.154 0.000 1.010 204 I CA -0.790 60.572 61.300 0.104 0.000 1.098 204 I CB 1.909 39.940 38.000 0.051 0.000 1.266 204 I HN 0.359 nan 8.210 nan 0.000 0.434 205 K N 5.457 125.949 120.400 0.153 0.000 2.274 205 K HA 0.389 4.696 4.320 -0.021 0.000 0.262 205 K C -1.669 175.064 176.600 0.222 0.000 0.961 205 K CA -0.592 55.747 56.287 0.087 0.000 0.833 205 K CB 1.294 33.787 32.500 -0.011 0.000 1.102 205 K HN 0.434 nan 8.250 nan 0.000 0.436 206 Y N 4.285 124.599 120.300 0.023 0.000 2.328 206 Y HA 0.343 4.884 4.550 -0.016 0.000 0.337 206 Y C 0.774 176.710 175.900 0.058 0.000 0.966 206 Y CA 0.591 58.707 58.100 0.027 0.000 1.136 206 Y CB 1.155 39.617 38.460 0.004 0.000 1.170 206 Y HN 0.972 nan 8.280 nan 0.000 0.470 207 G N 5.047 113.723 108.800 -0.207 0.000 2.690 207 G HA2 -0.370 3.577 3.960 -0.021 0.000 0.334 207 G HA3 -0.370 3.577 3.960 -0.021 0.000 0.334 207 G C 0.992 175.944 174.900 0.086 0.000 1.250 207 G CA 0.980 46.068 45.100 -0.021 0.000 0.994 207 G HN 0.602 nan 8.290 nan 0.000 0.549 208 E N 1.362 121.566 120.200 0.006 0.000 2.318 208 E HA 0.343 4.680 4.350 -0.021 0.000 0.193 208 E C 1.605 178.112 176.600 -0.156 0.000 0.998 208 E CA 0.691 57.057 56.400 -0.056 0.000 0.859 208 E CB -0.009 29.687 29.700 -0.008 0.000 0.812 208 E HN 0.832 nan 8.360 nan 0.000 0.492 209 A N 1.384 124.166 122.820 -0.063 0.000 2.409 209 A HA 0.268 4.576 4.320 -0.021 0.000 0.267 209 A C -0.787 176.738 177.584 -0.098 0.000 1.127 209 A CA -0.269 51.755 52.037 -0.022 0.000 0.795 209 A CB -0.249 18.800 19.000 0.082 0.000 1.061 209 A HN -0.015 nan 8.150 nan 0.000 0.502 210 Y N 1.697 122.058 120.300 0.102 0.000 2.377 210 Y HA 0.273 4.811 4.550 -0.020 0.000 0.330 210 Y C 1.745 177.692 175.900 0.079 0.000 1.108 210 Y CA 0.958 59.110 58.100 0.088 0.000 1.308 210 Y CB 1.026 39.521 38.460 0.059 0.000 1.216 210 Y HN 0.802 nan 8.280 nan 0.000 0.518 211 T N -2.864 111.799 114.554 0.182 0.000 2.980 211 T HA 0.241 4.578 4.350 -0.021 0.000 0.252 211 T C -0.126 174.620 174.700 0.077 0.000 0.962 211 T CA 0.073 62.240 62.100 0.112 0.000 0.932 211 T CB 0.588 69.507 68.868 0.085 0.000 1.188 211 T HN 0.480 nan 8.240 nan 0.000 0.500 212 D N 0.532 120.979 120.400 0.078 0.000 2.671 212 D HA 0.540 5.168 4.640 -0.021 0.000 0.273 212 D C -1.347 174.978 176.300 0.041 0.000 1.264 212 D CA 0.034 54.063 54.000 0.049 0.000 0.788 212 D CB 2.190 43.006 40.800 0.026 0.000 1.324 212 D HN 0.378 nan 8.370 nan 0.000 0.424 213 T N -2.073 112.491 114.554 0.017 0.000 2.841 213 T HA 0.684 5.021 4.350 -0.021 0.000 0.296 213 T C -1.566 173.140 174.700 0.011 0.000 1.166 213 T CA -0.661 61.424 62.100 -0.026 0.000 1.007 213 T CB 1.641 70.426 68.868 -0.139 0.000 1.253 213 T HN 0.342 nan 8.240 nan 0.000 0.511 214 Y N 0.473 120.663 120.300 -0.183 0.000 2.433 214 Y HA 0.505 5.043 4.550 -0.021 0.000 0.337 214 Y C -0.417 175.386 175.900 -0.161 0.000 1.026 214 Y CA -0.787 57.241 58.100 -0.121 0.000 1.037 214 Y CB 1.625 40.056 38.460 -0.047 0.000 1.245 214 Y HN 0.830 nan 8.280 nan 0.000 0.443 215 H N 2.002 120.920 119.070 -0.253 0.000 2.488 215 H HA 0.229 4.773 4.556 -0.020 0.000 0.347 215 H C -0.270 175.080 175.328 0.037 0.000 1.174 215 H CA -0.300 55.695 56.048 -0.089 0.000 1.307 215 H CB 2.085 31.775 29.762 -0.120 0.000 1.517 215 H HN 0.596 nan 8.280 nan 0.000 0.554 216 S N 1.524 117.355 115.700 0.219 0.000 2.537 216 S HA -0.030 4.427 4.470 -0.021 0.000 0.286 216 S C 0.753 175.458 174.600 0.174 0.000 1.299 216 S CA -0.258 58.035 58.200 0.154 0.000 1.067 216 S CB -0.127 63.127 63.200 0.090 0.000 0.864 216 S HN 0.626 nan 8.310 nan 0.000 0.494 217 Y N 2.515 122.884 120.300 0.114 0.000 2.442 217 Y HA 0.637 5.174 4.550 -0.021 0.000 0.250 217 Y C 1.345 177.292 175.900 0.078 0.000 1.113 217 Y CA 0.007 58.164 58.100 0.095 0.000 1.273 217 Y CB -0.121 38.429 38.460 0.150 0.000 1.138 217 Y HN 0.625 nan 8.280 nan 0.000 0.522 218 A N 0.358 123.009 122.820 -0.281 0.000 2.508 218 A HA 0.241 4.548 4.320 -0.021 0.000 0.250 218 A C 0.415 177.941 177.584 -0.097 0.000 1.208 218 A CA -0.075 51.863 52.037 -0.165 0.000 0.960 218 A CB -0.668 18.180 19.000 -0.253 0.000 1.099 218 A HN 0.498 nan 8.150 nan 0.000 0.542 219 N N 0.101 118.758 118.700 -0.073 0.000 2.721 219 N HA -0.186 4.541 4.740 -0.021 0.000 0.249 219 N C -0.486 175.011 175.510 -0.022 0.000 1.072 219 N CA 1.011 54.048 53.050 -0.021 0.000 0.710 219 N CB -0.967 37.519 38.487 -0.002 0.000 0.993 219 N HN 0.428 nan 8.380 nan 0.000 0.547 220 N N 0.761 119.434 118.700 -0.045 0.000 2.710 220 N HA 0.278 5.006 4.740 -0.021 0.000 0.244 220 N C -0.926 174.571 175.510 -0.022 0.000 1.321 220 N CA -0.473 52.559 53.050 -0.031 0.000 0.758 220 N CB 0.167 38.632 38.487 -0.037 0.000 1.284 220 N HN 0.273 nan 8.380 nan 0.000 0.530 221 I N 0.864 121.447 120.570 0.022 0.000 7.277 221 I HA -0.337 3.821 4.170 -0.021 0.000 0.126 221 I C 0.076 176.268 176.117 0.126 0.000 1.720 221 I CA 0.057 61.409 61.300 0.086 0.000 2.268 221 I CB -0.820 37.178 38.000 -0.004 0.000 3.404 221 I HN 0.373 nan 8.210 nan 0.000 0.234 222 L N 5.330 126.638 121.223 0.143 0.000 2.514 222 L HA 0.356 4.683 4.340 -0.021 0.000 0.280 222 L C 0.598 177.592 176.870 0.206 0.000 1.223 222 L CA 1.137 56.043 54.840 0.110 0.000 0.864 222 L CB 0.377 42.502 42.059 0.110 0.000 1.118 222 L HN 0.448 nan 8.230 nan 0.000 0.494 223 R N 2.017 122.595 120.500 0.130 0.000 2.710 223 R HA 0.611 4.938 4.340 -0.021 0.000 0.270 223 R C -0.906 175.420 176.300 0.044 0.000 1.021 223 R CA -0.331 55.854 56.100 0.142 0.000 0.889 223 R CB 2.000 32.385 30.300 0.141 0.000 1.243 223 R HN 0.781 nan 8.270 nan 0.000 0.464 224 T N -1.200 113.365 114.554 0.019 0.000 2.604 224 T HA 0.198 4.536 4.350 -0.021 0.000 0.267 224 T C 0.204 174.871 174.700 -0.056 0.000 0.923 224 T CA -0.341 61.725 62.100 -0.056 0.000 1.077 224 T CB 1.428 70.239 68.868 -0.096 0.000 1.392 224 T HN 0.555 nan 8.240 nan 0.000 0.531 225 Q N 0.027 119.754 119.800 -0.121 0.000 2.172 225 Q HA 0.035 4.362 4.340 -0.021 0.000 0.200 225 Q C -0.173 175.760 176.000 -0.112 0.000 0.964 225 Q CA 0.898 56.625 55.803 -0.126 0.000 0.855 225 Q CB 0.132 28.764 28.738 -0.177 0.000 0.918 225 Q HN 0.610 nan 8.270 nan 0.000 0.444 226 E N -0.020 120.082 120.200 -0.163 0.000 2.791 226 E HA -0.166 4.172 4.350 -0.021 0.000 0.271 226 E C -0.605 175.729 176.600 -0.444 0.000 1.044 226 E CA 1.196 57.513 56.400 -0.138 0.000 0.814 226 E CB -2.262 27.542 29.700 0.174 0.000 1.400 226 E HN 0.458 nan 8.360 nan 0.000 0.423 227 S N -2.739 112.459 115.700 -0.836 0.000 2.611 227 S HA 0.727 5.184 4.470 -0.021 0.000 0.268 227 S C -0.216 173.893 174.600 -0.819 0.000 1.156 227 S CA -0.626 57.005 58.200 -0.949 0.000 0.817 227 S CB 1.741 64.832 63.200 -0.181 0.000 1.122 227 S HN 0.786 nan 8.310 nan 0.000 0.466 228 A N 0.945 123.544 122.820 -0.368 0.000 2.591 228 A HA 0.373 4.680 4.320 -0.021 0.000 0.244 228 A C 1.098 178.646 177.584 -0.059 0.000 1.031 228 A CA 0.172 52.181 52.037 -0.045 0.000 0.767 228 A CB -1.781 17.348 19.000 0.216 0.000 0.942 228 A HN 1.730 nan 8.150 nan 0.000 0.514 229 c N 2.356 120.926 118.600 -0.050 0.000 2.711 229 c HA 0.553 5.110 4.570 -0.021 0.000 0.306 229 c C 0.377 174.496 174.090 0.048 0.000 1.479 229 c CA -1.275 55.047 56.329 -0.011 0.000 2.271 229 c CB -0.119 42.376 42.510 -0.024 0.000 2.155 229 c HN 0.816 nan 8.230 nan 0.000 0.674 230 N N -0.749 117.984 118.700 0.055 0.000 2.397 230 N HA 0.442 5.170 4.740 -0.021 0.000 0.291 230 N C -1.687 173.966 175.510 0.238 0.000 1.065 230 N CA -0.196 52.914 53.050 0.100 0.000 0.884 230 N CB 1.865 40.215 38.487 -0.229 0.000 1.551 230 N HN 0.749 nan 8.380 nan 0.000 0.487 231 c N 2.082 120.878 118.600 0.327 0.000 2.456 231 c HA 0.704 5.261 4.570 -0.021 0.000 0.325 231 c C 0.257 174.458 174.090 0.186 0.000 1.217 231 c CA -0.721 55.734 56.329 0.211 0.000 1.687 231 c CB 0.587 43.129 42.510 0.053 0.000 2.270 231 c HN 0.720 nan 8.230 nan 0.000 0.499 232 I N 1.348 121.940 120.570 0.037 0.000 2.610 232 I HA 0.552 4.709 4.170 -0.021 0.000 0.289 232 I C 0.736 176.599 176.117 -0.422 0.000 1.163 232 I CA 0.457 61.611 61.300 -0.245 0.000 1.044 232 I CB 1.475 39.419 38.000 -0.093 0.000 1.251 232 I HN 0.967 nan 8.210 nan 0.000 0.424 233 G N 4.754 113.021 108.800 -0.888 0.000 2.361 233 G HA2 -0.153 3.794 3.960 -0.021 0.000 0.294 233 G HA3 -0.153 3.794 3.960 -0.021 0.000 0.294 233 G C 1.062 175.309 174.900 -1.089 0.000 1.004 233 G CA 0.654 45.329 45.100 -0.709 0.000 0.870 233 G HN 2.077 nan 8.290 nan 0.000 0.510 234 G N -1.524 106.589 108.800 -1.145 0.000 2.184 234 G HA2 -0.312 3.636 3.960 -0.021 0.000 0.264 234 G HA3 -0.312 3.636 3.960 -0.021 0.000 0.264 234 G C 0.133 174.559 174.900 -0.790 0.000 0.975 234 G CA 0.454 44.659 45.100 -1.492 0.000 0.642 234 G HN 1.087 nan 8.290 nan 0.000 0.536 235 N N 0.315 118.716 118.700 -0.497 0.000 2.457 235 N HA 0.451 5.179 4.740 -0.021 0.000 0.250 235 N C -0.263 175.084 175.510 -0.273 0.000 0.982 235 N CA -0.018 52.799 53.050 -0.388 0.000 0.941 235 N CB 1.279 39.581 38.487 -0.309 0.000 1.120 235 N HN 0.197 nan 8.380 nan 0.000 0.505 236 c N 2.849 121.258 118.600 -0.319 0.000 2.307 236 c HA 0.444 5.001 4.570 -0.021 0.000 0.340 236 c C 0.011 173.948 174.090 -0.255 0.000 1.275 236 c CA -0.698 55.537 56.329 -0.156 0.000 1.811 236 c CB -1.242 41.197 42.510 -0.118 0.000 2.372 236 c HN 0.559 nan 8.230 nan 0.000 0.531 237 Y N 2.474 122.742 120.300 -0.053 0.000 2.387 237 Y HA 0.721 5.259 4.550 -0.021 0.000 0.336 237 Y C -0.028 175.868 175.900 -0.007 0.000 1.067 237 Y CA -0.812 57.271 58.100 -0.028 0.000 1.114 237 Y CB 1.273 39.711 38.460 -0.036 0.000 1.208 237 Y HN 0.542 nan 8.280 nan 0.000 0.458 238 L N 4.428 125.743 121.223 0.153 0.000 2.543 238 L HA 0.445 4.772 4.340 -0.021 0.000 0.265 238 L C -1.311 175.402 176.870 -0.262 0.000 0.945 238 L CA -0.680 54.140 54.840 -0.034 0.000 0.869 238 L CB 1.722 43.710 42.059 -0.117 0.000 1.294 238 L HN 0.702 nan 8.230 nan 0.000 0.405 239 M N 6.337 125.633 119.600 -0.506 0.000 2.217 239 M HA 0.486 4.953 4.480 -0.021 0.000 0.354 239 M C -0.921 175.095 176.300 -0.474 0.000 1.225 239 M CA -0.236 54.487 55.300 -0.962 0.000 1.137 239 M CB 0.589 32.680 32.600 -0.848 0.000 1.576 239 M HN 0.709 nan 8.290 nan 0.000 0.461 240 I N 0.946 121.266 120.570 -0.417 0.000 2.865 240 I HA 0.699 4.856 4.170 -0.021 0.000 0.302 240 I C -0.977 175.105 176.117 -0.058 0.000 1.140 240 I CA -0.566 60.628 61.300 -0.176 0.000 1.021 240 I CB 2.575 40.506 38.000 -0.115 0.000 1.233 240 I HN 0.561 nan 8.210 nan 0.000 0.427 241 T N 1.681 116.253 114.554 0.029 0.000 2.883 241 T HA 0.511 4.849 4.350 -0.021 0.000 0.296 241 T C -1.946 172.759 174.700 0.008 0.000 1.117 241 T CA -0.217 61.925 62.100 0.070 0.000 1.006 241 T CB 1.827 70.685 68.868 -0.017 0.000 1.191 241 T HN 0.850 nan 8.240 nan 0.000 0.508 242 D N -0.224 120.100 120.400 -0.126 0.000 2.977 242 D HA 0.664 5.292 4.640 -0.021 0.000 0.220 242 D C -0.319 175.834 176.300 -0.245 0.000 1.267 242 D CA 0.637 54.443 54.000 -0.324 0.000 0.884 242 D CB 1.747 41.992 40.800 -0.925 0.000 1.667 242 D HN 1.046 nan 8.370 nan 0.000 0.536 243 G N 0.707 109.412 108.800 -0.158 0.000 2.369 243 G HA2 0.301 4.248 3.960 -0.021 0.000 0.295 243 G HA3 0.301 4.248 3.960 -0.021 0.000 0.295 243 G C -1.023 173.845 174.900 -0.053 0.000 1.298 243 G CA -0.291 44.750 45.100 -0.100 0.000 0.940 243 G HN 0.463 nan 8.290 nan 0.000 0.536 244 S N -0.396 115.296 115.700 -0.012 0.000 2.549 244 S HA 0.482 4.939 4.470 -0.021 0.000 0.283 244 S C 1.767 176.409 174.600 0.070 0.000 1.320 244 S CA 0.947 59.160 58.200 0.021 0.000 1.058 244 S CB 0.911 64.131 63.200 0.034 0.000 0.882 244 S HN 2.046 nan 8.310 nan 0.000 0.498 245 A N 3.984 126.845 122.820 0.068 0.000 2.121 245 A HA 0.068 4.376 4.320 -0.021 0.000 0.218 245 A C 1.863 179.503 177.584 0.093 0.000 1.154 245 A CA 1.342 53.452 52.037 0.120 0.000 0.679 245 A CB -0.276 18.759 19.000 0.058 0.000 0.795 245 A HN 0.725 nan 8.150 nan 0.000 0.458 246 S N -1.710 114.009 115.700 0.030 0.000 2.650 246 S HA 0.465 4.922 4.470 -0.021 0.000 0.240 246 S C 0.755 175.302 174.600 -0.088 0.000 1.007 246 S CA 0.179 58.339 58.200 -0.067 0.000 0.984 246 S CB 0.608 63.773 63.200 -0.059 0.000 0.910 246 S HN 0.809 nan 8.310 nan 0.000 0.509 247 G N 0.982 109.808 108.800 0.045 0.000 3.100 247 G HA2 0.472 4.419 3.960 -0.021 0.000 0.174 247 G HA3 0.472 4.419 3.960 -0.021 0.000 0.174 247 G C -0.991 174.119 174.900 0.350 0.000 1.136 247 G CA -0.644 44.542 45.100 0.144 0.000 0.881 247 G HN 0.155 nan 8.290 nan 0.000 0.616 248 I N 1.672 122.404 120.570 0.270 0.000 2.588 248 I HA 0.360 4.517 4.170 -0.021 0.000 0.283 248 I C -0.232 175.907 176.117 0.036 0.000 1.119 248 I CA 0.396 61.820 61.300 0.207 0.000 1.419 248 I CB 0.842 38.914 38.000 0.120 0.000 1.394 248 I HN 0.131 nan 8.210 nan 0.000 0.562 249 S N 5.417 121.053 115.700 -0.106 0.000 2.356 249 S HA 0.179 4.636 4.470 -0.021 0.000 0.171 249 S C -0.366 174.176 174.600 -0.097 0.000 1.399 249 S CA -0.791 57.268 58.200 -0.236 0.000 1.225 249 S CB 0.502 63.335 63.200 -0.613 0.000 1.271 249 S HN 0.488 nan 8.310 nan 0.000 0.427 250 E N 1.868 122.098 120.200 0.050 0.000 2.070 250 E HA 0.163 4.500 4.350 -0.021 0.000 0.282 250 E C 0.792 177.523 176.600 0.219 0.000 1.104 250 E CA -0.345 56.137 56.400 0.137 0.000 0.876 250 E CB 0.347 30.150 29.700 0.173 0.000 1.055 250 E HN 0.702 nan 8.360 nan 0.000 0.401 251 C N 3.310 122.698 119.300 0.146 0.000 2.639 251 C HA 0.555 5.002 4.460 -0.021 0.000 0.360 251 C C 0.347 175.402 174.990 0.108 0.000 1.351 251 C CA -0.696 58.394 59.018 0.119 0.000 2.408 251 C CB 0.129 27.873 27.740 0.007 0.000 2.517 251 C HN 0.804 nan 8.230 nan 0.000 0.696 252 R N 0.139 120.618 120.500 -0.034 0.000 2.869 252 R HA 0.722 5.050 4.340 -0.021 0.000 0.263 252 R C -1.775 174.356 176.300 -0.282 0.000 1.066 252 R CA -0.540 55.494 56.100 -0.111 0.000 0.960 252 R CB 1.125 31.231 30.300 -0.323 0.000 1.221 252 R HN 0.663 nan 8.270 nan 0.000 0.474 253 F N 0.795 120.608 119.950 -0.228 0.000 2.520 253 F HA 0.497 5.011 4.527 -0.021 0.000 0.322 253 F C -0.264 175.370 175.800 -0.276 0.000 1.103 253 F CA -0.816 57.074 58.000 -0.183 0.000 0.926 253 F CB 1.727 40.678 39.000 -0.082 0.000 1.154 253 F HN 0.051 nan 8.300 nan 0.000 0.453 254 L N 2.847 123.978 121.223 -0.154 0.000 2.334 254 L HA 0.536 4.863 4.340 -0.021 0.000 0.272 254 L C -0.475 176.278 176.870 -0.195 0.000 1.020 254 L CA -0.974 53.718 54.840 -0.246 0.000 0.812 254 L CB 1.893 43.733 42.059 -0.365 0.000 1.264 254 L HN 0.489 nan 8.230 nan 0.000 0.439 255 K N 3.162 123.388 120.400 -0.289 0.000 2.367 255 K HA 0.610 4.917 4.320 -0.021 0.000 0.263 255 K C -1.353 175.014 176.600 -0.388 0.000 1.000 255 K CA -0.375 55.607 56.287 -0.509 0.000 0.891 255 K CB 0.951 33.151 32.500 -0.500 0.000 1.117 255 K HN 0.501 nan 8.250 nan 0.000 0.443 256 I N 3.857 124.191 120.570 -0.392 0.000 2.474 256 I HA 0.444 4.602 4.170 -0.021 0.000 0.294 256 I C -0.391 175.529 176.117 -0.328 0.000 1.005 256 I CA -0.929 60.197 61.300 -0.290 0.000 1.113 256 I CB 1.970 39.838 38.000 -0.220 0.000 1.289 256 I HN 0.531 nan 8.210 nan 0.000 0.436 257 R N 5.173 125.483 120.500 -0.317 0.000 2.514 257 R HA 0.300 4.628 4.340 -0.021 0.000 0.296 257 R C -0.452 175.597 176.300 -0.418 0.000 1.012 257 R CA -0.345 55.534 56.100 -0.369 0.000 0.897 257 R CB 1.146 31.248 30.300 -0.330 0.000 1.184 257 R HN 0.736 nan 8.270 nan 0.000 0.440 258 E N 2.553 122.389 120.200 -0.607 0.000 2.494 258 E HA -0.283 4.054 4.350 -0.021 0.000 0.249 258 E C 0.514 176.459 176.600 -1.091 0.000 1.184 258 E CA 1.087 56.792 56.400 -1.157 0.000 0.727 258 E CB -0.965 28.431 29.700 -0.507 0.000 1.281 258 E HN 1.145 nan 8.360 nan 0.000 0.405 259 G N -0.376 108.005 108.800 -0.698 0.000 2.175 259 G HA2 -0.338 3.610 3.960 -0.021 0.000 0.244 259 G HA3 -0.338 3.610 3.960 -0.021 0.000 0.244 259 G C 0.117 174.925 174.900 -0.154 0.000 0.982 259 G CA 0.319 45.252 45.100 -0.278 0.000 0.641 259 G HN 0.247 nan 8.290 nan 0.000 0.527 260 R N -0.244 120.143 120.500 -0.187 0.000 2.589 260 R HA 0.622 4.950 4.340 -0.021 0.000 0.293 260 R C 0.045 176.270 176.300 -0.125 0.000 0.963 260 R CA -1.021 55.012 56.100 -0.112 0.000 0.905 260 R CB 1.586 31.833 30.300 -0.087 0.000 1.144 260 R HN 0.214 nan 8.270 nan 0.000 0.459 261 I N 4.630 125.152 120.570 -0.081 0.000 2.494 261 I HA 0.001 4.158 4.170 -0.021 0.000 0.289 261 I C 1.608 177.676 176.117 -0.082 0.000 1.106 261 I CA 0.347 61.591 61.300 -0.093 0.000 1.369 261 I CB 0.406 38.387 38.000 -0.031 0.000 1.410 261 I HN 0.680 nan 8.210 nan 0.000 0.523 262 I N 2.724 123.219 120.570 -0.125 0.000 4.057 262 I HA 0.375 4.533 4.170 -0.021 0.000 0.334 262 I C 0.494 176.558 176.117 -0.088 0.000 1.308 262 I CA 0.022 61.262 61.300 -0.101 0.000 1.125 262 I CB 0.123 38.049 38.000 -0.124 0.000 1.034 262 I HN 0.453 nan 8.210 nan 0.000 0.401 263 K N 1.551 121.884 120.400 -0.113 0.000 2.578 263 K HA 0.408 4.715 4.320 -0.021 0.000 0.269 263 K C -1.541 174.971 176.600 -0.146 0.000 0.941 263 K CA -0.487 55.744 56.287 -0.093 0.000 0.847 263 K CB 2.322 34.776 32.500 -0.077 0.000 1.397 263 K HN 0.118 nan 8.250 nan 0.000 0.422 264 E N 3.250 123.350 120.200 -0.166 0.000 2.171 264 E HA 0.402 4.739 4.350 -0.021 0.000 0.271 264 E C -0.767 175.535 176.600 -0.496 0.000 0.916 264 E CA -0.632 55.535 56.400 -0.388 0.000 0.774 264 E CB 1.950 31.374 29.700 -0.461 0.000 1.128 264 E HN 0.330 nan 8.360 nan 0.000 0.403 265 I N 3.064 123.356 120.570 -0.464 0.000 2.378 265 I HA 0.304 4.461 4.170 -0.021 0.000 0.291 265 I C -0.916 174.981 176.117 -0.367 0.000 0.992 265 I CA -0.757 60.384 61.300 -0.265 0.000 1.154 265 I CB 0.772 38.749 38.000 -0.038 0.000 1.315 265 I HN 0.404 nan 8.210 nan 0.000 0.448 266 F N 6.506 126.487 119.950 0.052 0.000 2.325 266 F HA 0.462 4.977 4.527 -0.020 0.000 0.369 266 F C -2.039 173.796 175.800 0.058 0.000 1.095 266 F CA -2.282 55.744 58.000 0.044 0.000 1.082 266 F CB 0.492 39.502 39.000 0.017 0.000 1.289 266 F HN 0.207 nan 8.300 nan 0.000 0.462 267 P HA 0.218 nan 4.420 nan 0.000 0.272 267 P C -0.019 177.363 177.300 0.135 0.000 1.230 267 P CA -0.196 62.999 63.100 0.160 0.000 0.788 267 P CB 0.775 32.587 31.700 0.186 0.000 0.949 268 T N -2.024 112.587 114.554 0.095 0.000 2.927 268 T HA 0.743 5.080 4.350 -0.021 0.000 0.286 268 T C 0.436 175.148 174.700 0.022 0.000 1.040 268 T CA -0.008 62.127 62.100 0.057 0.000 1.010 268 T CB 1.385 70.281 68.868 0.046 0.000 1.177 268 T HN 0.743 nan 8.240 nan 0.000 0.546 269 G N 0.853 109.639 108.800 -0.024 0.000 2.481 269 G HA2 -0.139 3.808 3.960 -0.021 0.000 0.230 269 G HA3 -0.139 3.808 3.960 -0.021 0.000 0.230 269 G C -0.368 174.485 174.900 -0.079 0.000 1.210 269 G CA -0.269 44.775 45.100 -0.093 0.000 0.936 269 G HN 0.881 nan 8.290 nan 0.000 0.583 270 R N 0.870 121.299 120.500 -0.117 0.000 2.351 270 R HA 0.398 4.725 4.340 -0.021 0.000 0.321 270 R C 0.760 177.053 176.300 -0.012 0.000 1.182 270 R CA 0.648 56.699 56.100 -0.082 0.000 1.011 270 R CB -0.173 30.057 30.300 -0.117 0.000 1.048 270 R HN 0.580 nan 8.270 nan 0.000 0.490 271 V N 4.647 124.565 119.914 0.006 0.000 3.477 271 V HA 0.037 4.145 4.120 -0.021 0.000 0.297 271 V C 2.060 178.193 176.094 0.065 0.000 1.433 271 V CA -0.105 62.226 62.300 0.053 0.000 1.052 271 V CB 0.110 31.971 31.823 0.062 0.000 0.895 271 V HN 0.622 nan 8.190 nan 0.000 0.438 272 K N 0.708 121.130 120.400 0.036 0.000 2.052 272 K HA -0.204 4.103 4.320 -0.021 0.000 0.215 272 K C 0.714 177.427 176.600 0.187 0.000 1.053 272 K CA 1.978 58.291 56.287 0.043 0.000 0.934 272 K CB -0.031 32.414 32.500 -0.092 0.000 0.717 272 K HN 0.617 nan 8.250 nan 0.000 0.450 273 H N -1.149 117.995 119.070 0.123 0.000 3.224 273 H HA 0.198 4.741 4.556 -0.021 0.000 0.331 273 H C -1.844 173.550 175.328 0.110 0.000 1.002 273 H CA -0.508 55.632 56.048 0.153 0.000 1.473 273 H CB 1.574 31.481 29.762 0.241 0.000 1.830 273 H HN -0.095 nan 8.280 nan 0.000 0.485 274 T N 4.818 119.458 114.554 0.143 0.000 3.011 274 T HA 0.314 4.651 4.350 -0.021 0.000 0.303 274 T C -1.048 173.693 174.700 0.069 0.000 0.997 274 T CA -0.903 61.292 62.100 0.159 0.000 1.007 274 T CB 1.507 70.452 68.868 0.128 0.000 1.017 274 T HN 0.752 nan 8.240 nan 0.000 0.443 275 E N 1.192 121.461 120.200 0.116 0.000 2.449 275 E HA 0.558 4.896 4.350 -0.021 0.000 0.278 275 E C -1.024 175.600 176.600 0.040 0.000 0.992 275 E CA -1.166 55.268 56.400 0.056 0.000 0.807 275 E CB 1.084 30.836 29.700 0.087 0.000 1.350 275 E HN 0.452 nan 8.360 nan 0.000 0.462 276 E N -0.423 119.782 120.200 0.009 0.000 2.269 276 E HA -0.216 4.122 4.350 -0.021 0.000 0.223 276 E C -0.753 175.839 176.600 -0.013 0.000 1.244 276 E CA 0.476 56.865 56.400 -0.018 0.000 0.713 276 E CB -1.802 27.860 29.700 -0.063 0.000 1.178 276 E HN 0.448 nan 8.360 nan 0.000 0.370 277 c N 0.855 119.450 118.600 -0.008 0.000 2.648 277 c HA 0.118 4.675 4.570 -0.021 0.000 0.419 277 c C 1.192 175.313 174.090 0.052 0.000 1.352 277 c CA -0.041 56.308 56.329 0.032 0.000 1.816 277 c CB 0.001 42.540 42.510 0.049 0.000 2.598 277 c HN 0.262 nan 8.230 nan 0.000 0.598 278 T N 3.657 118.278 114.554 0.113 0.000 2.770 278 T HA 0.420 4.757 4.350 -0.021 0.000 0.297 278 T C -0.206 174.640 174.700 0.243 0.000 0.997 278 T CA -0.271 61.935 62.100 0.176 0.000 0.949 278 T CB 0.241 69.254 68.868 0.241 0.000 0.941 278 T HN 0.792 nan 8.240 nan 0.000 0.457 279 c N 2.604 121.305 118.600 0.169 0.000 2.614 279 c HA 1.038 5.596 4.570 -0.021 0.000 0.320 279 c C 0.922 175.046 174.090 0.056 0.000 1.200 279 c CA -0.622 55.791 56.329 0.139 0.000 1.700 279 c CB 1.302 43.856 42.510 0.072 0.000 2.275 279 c HN 1.112 nan 8.230 nan 0.000 0.492 280 G N 0.035 108.856 108.800 0.035 0.000 2.645 280 G HA2 0.661 4.608 3.960 -0.021 0.000 0.292 280 G HA3 0.661 4.608 3.960 -0.021 0.000 0.292 280 G C -1.680 173.091 174.900 -0.215 0.000 1.415 280 G CA -0.495 44.587 45.100 -0.030 0.000 0.785 280 G HN 0.428 nan 8.290 nan 0.000 0.483 281 F N 1.115 120.992 119.950 -0.122 0.000 2.438 281 F HA 0.480 4.994 4.527 -0.022 0.000 0.356 281 F C 1.437 176.867 175.800 -0.617 0.000 1.099 281 F CA 0.339 58.182 58.000 -0.261 0.000 1.185 281 F CB 1.966 40.888 39.000 -0.130 0.000 1.115 281 F HN 0.540 nan 8.300 nan 0.000 0.526 282 A N 2.301 124.835 122.820 -0.477 0.000 2.132 282 A HA 0.303 4.610 4.320 -0.021 0.000 0.213 282 A C 0.755 178.270 177.584 -0.115 0.000 1.154 282 A CA 1.006 52.768 52.037 -0.458 0.000 0.753 282 A CB -0.208 18.644 19.000 -0.246 0.000 0.826 282 A HN 0.709 nan 8.150 nan 0.000 0.469 283 S N -2.721 112.969 115.700 -0.016 0.000 2.683 283 S HA 0.209 4.666 4.470 -0.021 0.000 0.269 283 S C -0.120 174.491 174.600 0.018 0.000 1.165 283 S CA -0.300 57.901 58.200 0.002 0.000 0.840 283 S CB -0.111 63.086 63.200 -0.006 0.000 1.169 283 S HN 0.045 nan 8.310 nan 0.000 0.490 284 N N 0.600 119.284 118.700 -0.027 0.000 2.453 284 N HA 0.055 4.783 4.740 -0.021 0.000 0.183 284 N C 1.072 176.589 175.510 0.011 0.000 1.041 284 N CA 0.832 53.858 53.050 -0.039 0.000 0.900 284 N CB -0.252 38.214 38.487 -0.034 0.000 0.961 284 N HN 0.512 nan 8.380 nan 0.000 0.443 285 K N -0.469 119.939 120.400 0.014 0.000 2.276 285 K HA 0.113 4.420 4.320 -0.021 0.000 0.198 285 K C 0.104 176.694 176.600 -0.017 0.000 1.052 285 K CA 0.639 56.927 56.287 0.001 0.000 0.984 285 K CB 0.576 33.069 32.500 -0.011 0.000 0.836 285 K HN -0.040 nan 8.250 nan 0.000 0.490 286 T N 0.929 115.482 114.554 -0.002 0.000 2.861 286 T HA 0.480 4.818 4.350 -0.021 0.000 0.287 286 T C -0.578 174.062 174.700 -0.099 0.000 1.003 286 T CA -0.579 61.479 62.100 -0.071 0.000 0.977 286 T CB 2.028 70.855 68.868 -0.068 0.000 0.996 286 T HN -0.070 nan 8.240 nan 0.000 0.448 287 I N 2.501 122.924 120.570 -0.245 0.000 2.441 287 I HA 0.423 4.580 4.170 -0.021 0.000 0.295 287 I C 0.121 176.100 176.117 -0.230 0.000 0.994 287 I CA -0.651 60.435 61.300 -0.356 0.000 1.144 287 I CB 1.682 39.348 38.000 -0.557 0.000 1.314 287 I HN 0.579 nan 8.210 nan 0.000 0.445 288 E N 4.721 124.867 120.200 -0.090 0.000 2.299 288 E HA 0.691 5.029 4.350 -0.021 0.000 0.265 288 E C -1.539 175.079 176.600 0.031 0.000 0.911 288 E CA -0.787 55.577 56.400 -0.060 0.000 0.789 288 E CB 2.460 32.274 29.700 0.190 0.000 1.246 288 E HN 0.465 nan 8.360 nan 0.000 0.427 289 c N 0.917 119.330 118.600 -0.312 0.000 2.888 289 c HA 0.781 5.339 4.570 -0.021 0.000 0.308 289 c C -0.552 173.289 174.090 -0.415 0.000 1.213 289 c CA -0.845 55.417 56.329 -0.113 0.000 1.461 289 c CB 1.185 43.724 42.510 0.048 0.000 1.934 289 c HN 0.808 nan 8.230 nan 0.000 0.474 290 A N 1.260 123.975 122.820 -0.174 0.000 2.285 290 A HA 0.755 5.062 4.320 -0.021 0.000 0.310 290 A C -0.237 177.359 177.584 0.020 0.000 1.266 290 A CA -0.190 51.769 52.037 -0.130 0.000 0.832 290 A CB 0.067 18.997 19.000 -0.117 0.000 1.163 290 A HN 0.985 nan 8.150 nan 0.000 0.499 291 c N 0.878 119.501 118.600 0.038 0.000 2.711 291 c HA 0.844 5.401 4.570 -0.021 0.000 0.410 291 c C 0.483 174.603 174.090 0.050 0.000 1.553 291 c CA -0.763 55.600 56.329 0.056 0.000 1.759 291 c CB 1.274 43.834 42.510 0.083 0.000 2.077 291 c HN 0.912 nan 8.230 nan 0.000 0.483 292 R N 1.215 121.749 120.500 0.057 0.000 2.439 292 R HA 0.334 4.661 4.340 -0.021 0.000 0.310 292 R C -1.594 174.759 176.300 0.089 0.000 0.955 292 R CA -0.098 56.025 56.100 0.037 0.000 0.853 292 R CB 0.947 31.245 30.300 -0.004 0.000 1.171 292 R HN 0.839 nan 8.270 nan 0.000 0.449 293 D N 3.182 123.594 120.400 0.020 0.000 2.313 293 D HA 0.037 4.664 4.640 -0.021 0.000 0.239 293 D C -0.085 176.009 176.300 -0.343 0.000 1.142 293 D CA -0.136 53.811 54.000 -0.089 0.000 0.847 293 D CB 1.350 42.152 40.800 0.003 0.000 1.082 293 D HN 0.655 nan 8.370 nan 0.000 0.480 294 N N 1.741 119.980 118.700 -0.768 0.000 2.336 294 N HA 0.014 4.741 4.740 -0.021 0.000 0.189 294 N C 0.385 175.617 175.510 -0.462 0.000 1.113 294 N CA 0.344 53.121 53.050 -0.454 0.000 0.858 294 N CB 0.501 38.865 38.487 -0.205 0.000 0.970 294 N HN 0.175 nan 8.380 nan 0.000 0.471 295 S N -1.780 113.533 115.700 -0.645 0.000 2.727 295 S HA 0.196 4.653 4.470 -0.021 0.000 0.249 295 S C 0.439 174.646 174.600 -0.654 0.000 1.079 295 S CA -0.198 57.597 58.200 -0.676 0.000 0.912 295 S CB 0.168 62.805 63.200 -0.939 0.000 0.861 295 S HN 0.271 nan 8.310 nan 0.000 0.484 296 Y N 1.510 121.713 120.300 -0.161 0.000 2.483 296 Y HA 0.491 5.028 4.550 -0.021 0.000 0.258 296 Y C 0.909 176.742 175.900 -0.112 0.000 1.083 296 Y CA -0.008 58.029 58.100 -0.105 0.000 1.283 296 Y CB 0.804 39.222 38.460 -0.069 0.000 1.178 296 Y HN 0.181 nan 8.280 nan 0.000 0.515 297 T N -1.112 113.440 114.554 -0.003 0.000 2.942 297 T HA 0.603 4.941 4.350 -0.021 0.000 0.327 297 T C -0.006 174.630 174.700 -0.107 0.000 1.360 297 T CA -0.039 62.021 62.100 -0.066 0.000 1.055 297 T CB 1.273 70.107 68.868 -0.055 0.000 1.261 297 T HN -0.002 nan 8.240 nan 0.000 0.485 298 A N 2.747 125.471 122.820 -0.161 0.000 2.251 298 A HA 0.366 4.673 4.320 -0.021 0.000 0.209 298 A C 0.786 178.295 177.584 -0.124 0.000 1.187 298 A CA 0.337 52.288 52.037 -0.143 0.000 0.823 298 A CB -0.212 18.694 19.000 -0.157 0.000 0.846 298 A HN 0.653 nan 8.150 nan 0.000 0.486 299 K N 0.855 121.164 120.400 -0.152 0.000 2.218 299 K HA 0.331 4.639 4.320 -0.021 0.000 0.276 299 K C -0.138 176.449 176.600 -0.021 0.000 1.022 299 K CA -0.312 55.933 56.287 -0.071 0.000 0.946 299 K CB 0.752 33.202 32.500 -0.083 0.000 1.000 299 K HN 0.263 nan 8.250 nan 0.000 0.468 300 R N 3.407 123.909 120.500 0.004 0.000 2.298 300 R HA 0.179 4.507 4.340 -0.021 0.000 0.310 300 R C -2.338 174.020 176.300 0.096 0.000 1.068 300 R CA -1.946 54.175 56.100 0.035 0.000 0.957 300 R CB 0.528 30.842 30.300 0.023 0.000 1.003 300 R HN 0.379 nan 8.270 nan 0.000 0.454 301 P HA -0.043 nan 4.420 nan 0.000 0.268 301 P C -1.044 176.401 177.300 0.241 0.000 1.205 301 P CA 0.278 63.475 63.100 0.162 0.000 0.771 301 P CB 0.345 32.130 31.700 0.141 0.000 0.858 302 F N 3.353 123.417 119.950 0.191 0.000 2.553 302 F HA 0.362 4.877 4.527 -0.020 0.000 0.335 302 F C -0.988 175.031 175.800 0.365 0.000 1.148 302 F CA -0.869 57.272 58.000 0.235 0.000 0.963 302 F CB 1.080 40.230 39.000 0.251 0.000 1.217 302 F HN -0.054 nan 8.300 nan 0.000 0.441 303 V N 6.052 125.936 119.914 -0.049 0.000 2.465 303 V HA 0.345 4.453 4.120 -0.021 0.000 0.279 303 V C -0.358 175.687 176.094 -0.082 0.000 1.045 303 V CA -0.652 61.683 62.300 0.059 0.000 0.938 303 V CB 1.407 33.244 31.823 0.024 0.000 0.986 303 V HN 0.589 nan 8.190 nan 0.000 0.467 304 K N 5.258 125.705 120.400 0.078 0.000 2.425 304 K HA 0.574 4.882 4.320 -0.021 0.000 0.259 304 K C -1.157 175.374 176.600 -0.115 0.000 0.978 304 K CA -0.478 55.769 56.287 -0.068 0.000 0.883 304 K CB 2.089 34.495 32.500 -0.157 0.000 1.110 304 K HN 0.540 nan 8.250 nan 0.000 0.436 305 L N 3.662 124.741 121.223 -0.241 0.000 2.319 305 L HA 0.353 4.680 4.340 -0.021 0.000 0.281 305 L C -0.797 175.911 176.870 -0.271 0.000 1.005 305 L CA -0.729 53.916 54.840 -0.326 0.000 0.828 305 L CB 1.123 42.826 42.059 -0.593 0.000 1.227 305 L HN 0.585 nan 8.230 nan 0.000 0.415 306 N N 3.950 122.540 118.700 -0.182 0.000 2.411 306 N HA 0.062 4.789 4.740 -0.021 0.000 0.259 306 N C 0.617 176.029 175.510 -0.163 0.000 1.103 306 N CA -0.176 52.794 53.050 -0.135 0.000 0.954 306 N CB 1.854 40.303 38.487 -0.064 0.000 1.085 306 N HN 0.591 nan 8.380 nan 0.000 0.485 307 V N 0.955 120.761 119.914 -0.180 0.000 3.623 307 V HA 0.192 4.299 4.120 -0.021 0.000 0.271 307 V C 1.309 177.404 176.094 0.001 0.000 1.248 307 V CA 0.734 62.927 62.300 -0.178 0.000 1.156 307 V CB -0.412 31.258 31.823 -0.255 0.000 0.870 307 V HN 0.546 nan 8.190 nan 0.000 0.453 308 E N 1.614 121.811 120.200 -0.005 0.000 2.127 308 E HA -0.025 4.313 4.350 -0.021 0.000 0.191 308 E C 2.142 178.755 176.600 0.022 0.000 0.964 308 E CA 1.322 57.733 56.400 0.019 0.000 0.832 308 E CB 0.184 29.890 29.700 0.010 0.000 0.790 308 E HN 0.816 nan 8.360 nan 0.000 0.465 309 T N -2.023 112.538 114.554 0.012 0.000 3.040 309 T HA 0.042 4.379 4.350 -0.021 0.000 0.250 309 T C 0.014 174.729 174.700 0.025 0.000 1.058 309 T CA -0.092 62.019 62.100 0.018 0.000 0.988 309 T CB 0.181 69.057 68.868 0.014 0.000 0.993 309 T HN -0.131 nan 8.240 nan 0.000 0.519 310 D N 2.424 122.840 120.400 0.026 0.000 2.737 310 D HA -0.111 4.516 4.640 -0.021 0.000 0.238 310 D C -0.220 176.091 176.300 0.019 0.000 1.157 310 D CA 1.501 55.529 54.000 0.046 0.000 0.694 310 D CB -1.617 39.232 40.800 0.083 0.000 1.021 310 D HN 0.811 nan 8.370 nan 0.000 0.420 311 T N -2.720 111.824 114.554 -0.016 0.000 2.909 311 T HA 0.837 5.175 4.350 -0.021 0.000 0.299 311 T C -0.553 174.119 174.700 -0.046 0.000 1.073 311 T CA -0.511 61.587 62.100 -0.004 0.000 0.999 311 T CB 2.742 71.621 68.868 0.018 0.000 1.098 311 T HN 0.389 nan 8.240 nan 0.000 0.477 312 A N 1.448 124.254 122.820 -0.023 0.000 2.455 312 A HA 0.808 5.116 4.320 -0.021 0.000 0.300 312 A C -0.866 176.752 177.584 0.057 0.000 1.040 312 A CA -0.770 51.233 52.037 -0.056 0.000 0.697 312 A CB 1.720 20.607 19.000 -0.188 0.000 1.265 312 A HN 0.959 nan 8.150 nan 0.000 0.407 313 E N 2.044 122.330 120.200 0.143 0.000 2.248 313 E HA 0.667 5.004 4.350 -0.021 0.000 0.267 313 E C -1.506 175.299 176.600 0.342 0.000 0.877 313 E CA -0.551 55.985 56.400 0.228 0.000 0.759 313 E CB 1.435 31.334 29.700 0.331 0.000 1.182 313 E HN 0.623 nan 8.360 nan 0.000 0.418 314 I N 4.156 124.823 120.570 0.162 0.000 2.433 314 I HA 0.508 4.666 4.170 -0.021 0.000 0.292 314 I C -0.143 175.861 176.117 -0.188 0.000 1.001 314 I CA -0.922 60.478 61.300 0.167 0.000 1.119 314 I CB 1.275 39.359 38.000 0.140 0.000 1.289 314 I HN 0.299 nan 8.210 nan 0.000 0.438 315 R N 5.596 125.894 120.500 -0.337 0.000 2.837 315 R HA 0.616 4.944 4.340 -0.021 0.000 0.271 315 R C -0.901 175.325 176.300 -0.123 0.000 0.993 315 R CA -1.126 54.597 56.100 -0.629 0.000 0.931 315 R CB 2.026 31.365 30.300 -1.601 0.000 1.206 315 R HN 0.521 nan 8.270 nan 0.000 0.474 316 L N 2.196 123.367 121.223 -0.087 0.000 2.461 316 L HA 0.259 4.586 4.340 -0.021 0.000 0.272 316 L C 0.945 177.875 176.870 0.101 0.000 1.197 316 L CA -0.004 54.860 54.840 0.041 0.000 0.836 316 L CB 0.214 42.264 42.059 -0.016 0.000 1.105 316 L HN 0.338 nan 8.230 nan 0.000 0.477 317 M N 1.614 121.282 119.600 0.113 0.000 2.248 317 M HA -0.057 4.410 4.480 -0.021 0.000 0.345 317 M C 0.942 177.240 176.300 -0.004 0.000 1.243 317 M CA 0.082 55.394 55.300 0.021 0.000 1.090 317 M CB 0.652 33.218 32.600 -0.056 0.000 1.683 317 M HN 0.762 nan 8.290 nan 0.000 0.450 318 c N 2.051 120.636 118.600 -0.025 0.000 2.533 318 c HA 0.002 4.560 4.570 -0.021 0.000 0.272 318 c C 1.638 175.724 174.090 -0.007 0.000 1.371 318 c CA 0.392 56.717 56.329 -0.007 0.000 1.758 318 c CB -0.340 42.165 42.510 -0.007 0.000 1.972 318 c HN 0.907 nan 8.230 nan 0.000 0.522 319 T N 1.442 115.956 114.554 -0.067 0.000 2.923 319 T HA -0.085 4.252 4.350 -0.021 0.000 0.309 319 T C 1.163 175.802 174.700 -0.101 0.000 1.059 319 T CA 0.999 63.032 62.100 -0.112 0.000 1.133 319 T CB 0.374 69.118 68.868 -0.207 0.000 1.053 319 T HN 0.787 nan 8.240 nan 0.000 0.530 320 E N 1.988 122.070 120.200 -0.197 0.000 2.409 320 E HA -0.026 4.311 4.350 -0.021 0.000 0.198 320 E C 0.516 176.603 176.600 -0.854 0.000 1.024 320 E CA 0.534 56.671 56.400 -0.438 0.000 0.861 320 E CB -0.119 29.413 29.700 -0.280 0.000 0.788 320 E HN 0.483 nan 8.360 nan 0.000 0.521 321 T N 2.520 116.761 114.554 -0.521 0.000 3.781 321 T HA 0.079 4.416 4.350 -0.021 0.000 0.286 321 T C -0.915 173.527 174.700 -0.430 0.000 1.277 321 T CA -0.437 61.352 62.100 -0.517 0.000 1.136 321 T CB -0.646 67.959 68.868 -0.440 0.000 1.202 321 T HN 0.087 nan 8.240 nan 0.000 0.884 322 Y N 1.525 121.702 120.300 -0.204 0.000 2.620 322 Y HA 0.116 4.653 4.550 -0.021 0.000 0.330 322 Y C 1.212 176.986 175.900 -0.210 0.000 1.186 322 Y CA -1.229 56.763 58.100 -0.180 0.000 1.467 322 Y CB 0.026 38.412 38.460 -0.123 0.000 1.262 322 Y HN 0.451 nan 8.280 nan 0.000 0.550 323 L N 1.168 122.360 121.223 -0.052 0.000 2.590 323 L HA 0.139 4.466 4.340 -0.021 0.000 0.227 323 L C 0.512 177.354 176.870 -0.047 0.000 1.099 323 L CA 0.127 54.899 54.840 -0.113 0.000 0.872 323 L CB 0.103 42.074 42.059 -0.145 0.000 1.088 323 L HN 0.557 nan 8.230 nan 0.000 0.479 324 D N -0.155 120.231 120.400 -0.023 0.000 2.387 324 D HA 0.307 4.935 4.640 -0.021 0.000 0.251 324 D C -0.414 175.870 176.300 -0.026 0.000 1.141 324 D CA 0.314 54.298 54.000 -0.027 0.000 0.987 324 D CB 1.403 42.179 40.800 -0.040 0.000 1.116 324 D HN -0.199 nan 8.370 nan 0.000 0.491 325 T N 1.903 116.434 114.554 -0.039 0.000 2.991 325 T HA 0.446 4.784 4.350 -0.021 0.000 0.303 325 T C -2.555 172.105 174.700 -0.067 0.000 1.015 325 T CA -1.066 61.005 62.100 -0.048 0.000 1.007 325 T CB 2.052 70.887 68.868 -0.054 0.000 1.034 325 T HN 0.156 nan 8.240 nan 0.000 0.446 326 P HA 0.521 nan 4.420 nan 0.000 0.273 326 P C -0.507 176.767 177.300 -0.044 0.000 1.250 326 P CA -0.644 62.424 63.100 -0.055 0.000 0.793 326 P CB 0.587 32.251 31.700 -0.058 0.000 1.011 327 R N -1.067 119.419 120.500 -0.023 0.000 2.712 327 R HA 0.628 4.955 4.340 -0.021 0.000 0.272 327 R C -3.150 173.164 176.300 0.023 0.000 1.032 327 R CA -1.847 54.253 56.100 -0.000 0.000 0.874 327 R CB 0.659 30.991 30.300 0.053 0.000 1.256 327 R HN 0.168 nan 8.270 nan 0.000 0.468 328 P HA 0.233 nan 4.420 nan 0.000 0.297 328 P C -0.994 176.387 177.300 0.135 0.000 1.307 328 P CA -0.406 62.733 63.100 0.065 0.000 0.773 328 P CB 0.417 32.138 31.700 0.035 0.000 1.265 329 D N 0.197 120.653 120.400 0.093 0.000 2.443 329 D HA 0.059 4.686 4.640 -0.021 0.000 0.239 329 D C -0.061 176.278 176.300 0.064 0.000 1.136 329 D CA 0.567 54.602 54.000 0.058 0.000 0.879 329 D CB -0.286 40.530 40.800 0.028 0.000 1.195 329 D HN 0.210 nan 8.370 nan 0.000 0.443 330 D N 0.589 120.932 120.400 -0.096 0.000 2.583 330 D HA 0.226 4.854 4.640 -0.021 0.000 0.232 330 D C 1.568 177.725 176.300 -0.238 0.000 1.128 330 D CA 1.082 54.856 54.000 -0.377 0.000 0.859 330 D CB 0.484 41.091 40.800 -0.321 0.000 1.169 330 D HN 0.625 nan 8.370 nan 0.000 0.481 331 G N 1.714 110.318 108.800 -0.326 0.000 2.162 331 G HA2 -0.337 3.611 3.960 -0.021 0.000 0.260 331 G HA3 -0.337 3.611 3.960 -0.021 0.000 0.260 331 G C 0.906 175.876 174.900 0.118 0.000 0.976 331 G CA 0.783 45.865 45.100 -0.031 0.000 0.655 331 G HN 0.641 nan 8.290 nan 0.000 0.533 332 S N -0.897 114.930 115.700 0.212 0.000 2.575 332 S HA 0.478 4.935 4.470 -0.021 0.000 0.215 332 S C 0.812 175.472 174.600 0.100 0.000 0.966 332 S CA -0.099 58.178 58.200 0.128 0.000 0.911 332 S CB 0.180 63.438 63.200 0.098 0.000 0.780 332 S HN 0.469 nan 8.310 nan 0.000 0.514 333 I N 3.931 124.587 120.570 0.144 0.000 2.322 333 I HA 0.183 4.340 4.170 -0.021 0.000 0.292 333 I C 0.698 176.830 176.117 0.024 0.000 1.060 333 I CA -0.271 61.021 61.300 -0.012 0.000 1.309 333 I CB 0.991 38.859 38.000 -0.220 0.000 1.415 333 I HN 0.238 nan 8.210 nan 0.000 0.492 334 T N 2.804 117.358 114.554 -0.000 0.000 2.909 334 T HA 0.784 5.121 4.350 -0.021 0.000 0.289 334 T C 0.242 174.934 174.700 -0.013 0.000 1.005 334 T CA -0.051 62.050 62.100 0.001 0.000 1.084 334 T CB 1.705 70.571 68.868 -0.003 0.000 0.975 334 T HN 1.042 nan 8.240 nan 0.000 0.509 335 G N 2.607 111.401 108.800 -0.010 0.000 2.479 335 G HA2 0.230 4.177 3.960 -0.021 0.000 0.686 335 G HA3 0.230 4.177 3.960 -0.021 0.000 0.686 335 G C -2.963 171.928 174.900 -0.016 0.000 1.295 335 G CA -0.544 44.545 45.100 -0.018 0.000 0.922 335 G HN 0.857 nan 8.290 nan 0.000 0.582 336 P HA 0.343 nan 4.420 nan 0.000 0.277 336 P C 1.464 178.749 177.300 -0.025 0.000 1.276 336 P CA 0.129 63.217 63.100 -0.020 0.000 0.788 336 P CB 0.432 32.117 31.700 -0.025 0.000 1.114 337 c N -0.111 118.475 118.600 -0.023 0.000 2.396 337 c HA -0.136 4.421 4.570 -0.021 0.000 0.279 337 c C 2.294 176.357 174.090 -0.045 0.000 1.229 337 c CA 1.521 57.835 56.329 -0.024 0.000 1.801 337 c CB -1.507 40.991 42.510 -0.019 0.000 2.050 337 c HN 0.707 nan 8.230 nan 0.000 0.491 338 E N 0.871 121.034 120.200 -0.062 0.000 2.489 338 E HA 0.024 4.361 4.350 -0.021 0.000 0.193 338 E C 0.315 176.871 176.600 -0.074 0.000 1.057 338 E CA 0.273 56.625 56.400 -0.080 0.000 0.866 338 E CB -0.150 29.491 29.700 -0.098 0.000 0.916 338 E HN 0.470 nan 8.360 nan 0.000 0.500 339 S N 2.084 117.745 115.700 -0.065 0.000 2.562 339 S HA 0.095 4.552 4.470 -0.021 0.000 0.281 339 S C 0.808 175.356 174.600 -0.086 0.000 1.333 339 S CA -0.542 57.617 58.200 -0.068 0.000 1.052 339 S CB 0.976 64.141 63.200 -0.058 0.000 0.884 339 S HN 0.217 nan 8.310 nan 0.000 0.506 340 N N 2.449 121.102 118.700 -0.079 0.000 2.062 340 N HA -0.035 4.692 4.740 -0.021 0.000 0.191 340 N C 1.866 177.298 175.510 -0.130 0.000 1.042 340 N CA 1.508 54.510 53.050 -0.079 0.000 0.845 340 N CB -0.727 37.742 38.487 -0.031 0.000 1.024 340 N HN 0.685 nan 8.380 nan 0.000 0.424 341 G N 0.347 109.073 108.800 -0.123 0.000 2.655 341 G HA2 -0.025 3.923 3.960 -0.021 0.000 0.217 341 G HA3 -0.025 3.923 3.960 -0.021 0.000 0.217 341 G C 0.444 175.302 174.900 -0.071 0.000 1.279 341 G CA 0.243 45.298 45.100 -0.074 0.000 0.870 341 G HN 0.157 nan 8.290 nan 0.000 0.560 342 D N -0.514 119.834 120.400 -0.085 0.000 2.440 342 D HA 0.270 4.897 4.640 -0.021 0.000 0.258 342 D C 0.071 176.320 176.300 -0.084 0.000 1.092 342 D CA -0.586 53.372 54.000 -0.069 0.000 1.016 342 D CB 1.470 42.240 40.800 -0.049 0.000 1.141 342 D HN 0.123 nan 8.370 nan 0.000 0.552 343 K N -0.177 120.185 120.400 -0.064 0.000 3.679 343 K HA -0.231 4.077 4.320 -0.021 0.000 0.274 343 K C 0.546 177.095 176.600 -0.085 0.000 0.839 343 K CA 0.735 56.983 56.287 -0.065 0.000 0.663 343 K CB -1.164 31.307 32.500 -0.048 0.000 1.638 343 K HN 0.518 nan 8.250 nan 0.000 0.443 344 G N 0.104 108.847 108.800 -0.095 0.000 3.228 344 G HA2 0.073 4.020 3.960 -0.021 0.000 0.245 344 G HA3 0.073 4.020 3.960 -0.021 0.000 0.245 344 G C -0.019 174.804 174.900 -0.129 0.000 1.051 344 G CA 0.214 45.248 45.100 -0.110 0.000 0.809 344 G HN 0.528 nan 8.290 nan 0.000 0.531 345 S N 0.185 115.805 115.700 -0.133 0.000 2.593 345 S HA 0.596 5.053 4.470 -0.021 0.000 0.269 345 S C 0.931 175.449 174.600 -0.137 0.000 1.334 345 S CA 0.299 58.399 58.200 -0.167 0.000 1.015 345 S CB 1.274 64.381 63.200 -0.156 0.000 0.912 345 S HN 1.695 nan 8.310 nan 0.000 0.541 346 G N 0.532 109.244 108.800 -0.146 0.000 2.698 346 G HA2 0.406 4.353 3.960 -0.021 0.000 0.233 346 G HA3 0.406 4.353 3.960 -0.021 0.000 0.233 346 G C 0.042 174.875 174.900 -0.112 0.000 1.352 346 G CA -0.326 44.707 45.100 -0.111 0.000 0.879 346 G HN 2.377 nan 8.290 nan 0.000 0.567 347 G N -1.945 106.808 108.800 -0.077 0.000 2.317 347 G HA2 0.641 4.589 3.960 -0.021 0.000 0.293 347 G HA3 0.641 4.589 3.960 -0.021 0.000 0.293 347 G C -1.379 173.500 174.900 -0.035 0.000 1.287 347 G CA 0.230 45.291 45.100 -0.065 0.000 0.850 347 G HN 2.032 nan 8.290 nan 0.000 0.515 348 I N -0.592 119.951 120.570 -0.044 0.000 2.882 348 I HA 0.513 4.670 4.170 -0.021 0.000 0.298 348 I C -0.534 175.474 176.117 -0.182 0.000 1.462 348 I CA -0.952 60.316 61.300 -0.052 0.000 1.000 348 I CB 2.147 40.155 38.000 0.012 0.000 1.340 348 I HN 0.687 nan 8.210 nan 0.000 0.462 349 K N 3.440 123.527 120.400 -0.521 0.000 2.326 349 K HA 0.537 4.844 4.320 -0.021 0.000 0.275 349 K C -0.405 176.135 176.600 -0.100 0.000 1.018 349 K CA 0.052 56.085 56.287 -0.423 0.000 0.962 349 K CB 0.943 32.975 32.500 -0.781 0.000 0.953 349 K HN 0.758 nan 8.250 nan 0.000 0.475 350 G N 1.537 110.349 108.800 0.021 0.000 2.591 350 G HA2 0.494 4.441 3.960 -0.021 0.000 0.306 350 G HA3 0.494 4.441 3.960 -0.021 0.000 0.306 350 G C -0.562 174.455 174.900 0.195 0.000 1.334 350 G CA -0.905 44.262 45.100 0.112 0.000 0.981 350 G HN 0.733 nan 8.290 nan 0.000 0.491 351 G N -0.480 108.444 108.800 0.206 0.000 2.441 351 G HA2 0.502 4.449 3.960 -0.021 0.000 0.243 351 G HA3 0.502 4.449 3.960 -0.021 0.000 0.243 351 G C -1.110 173.974 174.900 0.306 0.000 1.281 351 G CA -0.049 45.182 45.100 0.219 0.000 0.854 351 G HN 0.854 nan 8.290 nan 0.000 0.560 352 F N 2.042 122.032 119.950 0.067 0.000 2.635 352 F HA 0.615 5.130 4.527 -0.020 0.000 0.314 352 F C -1.392 174.352 175.800 -0.092 0.000 1.119 352 F CA -1.156 56.803 58.000 -0.068 0.000 1.000 352 F CB 1.651 40.633 39.000 -0.031 0.000 1.278 352 F HN 0.618 nan 8.300 nan 0.000 0.446 353 V N 4.910 124.361 119.914 -0.772 0.000 3.077 353 V HA 0.441 4.548 4.120 -0.021 0.000 0.299 353 V C -1.658 174.029 176.094 -0.678 0.000 1.276 353 V CA -0.591 61.292 62.300 -0.695 0.000 0.993 353 V CB 2.410 34.115 31.823 -0.197 0.000 1.076 353 V HN 0.882 nan 8.190 nan 0.000 0.434 354 H N 3.211 122.092 119.070 -0.314 0.000 2.489 354 H HA 0.506 5.050 4.556 -0.021 0.000 0.322 354 H C -0.154 175.211 175.328 0.063 0.000 1.091 354 H CA -0.064 55.924 56.048 -0.101 0.000 1.291 354 H CB 1.314 31.021 29.762 -0.092 0.000 1.436 354 H HN 0.613 nan 8.280 nan 0.000 0.480 355 Q N 3.831 123.812 119.800 0.301 0.000 2.465 355 Q HA 0.246 4.573 4.340 -0.021 0.000 0.237 355 Q C -0.742 175.408 176.000 0.250 0.000 1.051 355 Q CA -0.786 55.194 55.803 0.294 0.000 0.874 355 Q CB 0.280 29.316 28.738 0.497 0.000 1.207 355 Q HN 0.603 nan 8.270 nan 0.000 0.508 356 R N 3.904 124.512 120.500 0.180 0.000 2.202 356 R HA 0.402 4.729 4.340 -0.021 0.000 0.334 356 R C -0.364 176.007 176.300 0.119 0.000 1.036 356 R CA 0.142 56.325 56.100 0.139 0.000 0.878 356 R CB 0.943 31.296 30.300 0.089 0.000 1.067 356 R HN 0.540 nan 8.270 nan 0.000 0.457 357 M N 0.490 120.166 119.600 0.125 0.000 2.852 357 M HA 0.392 4.859 4.480 -0.021 0.000 0.301 357 M C 1.134 177.476 176.300 0.069 0.000 1.229 357 M CA -0.591 54.769 55.300 0.100 0.000 0.832 357 M CB 1.509 34.182 32.600 0.123 0.000 1.726 357 M HN 0.636 nan 8.290 nan 0.000 0.497 358 A N -0.140 122.710 122.820 0.050 0.000 1.877 358 A HA -0.034 4.274 4.320 -0.021 0.000 0.216 358 A C 1.310 178.913 177.584 0.032 0.000 1.186 358 A CA 1.677 53.733 52.037 0.032 0.000 0.620 358 A CB -0.363 18.650 19.000 0.022 0.000 0.822 358 A HN 0.688 nan 8.150 nan 0.000 0.443 359 S N -1.041 114.680 115.700 0.036 0.000 2.740 359 S HA 0.414 4.871 4.470 -0.021 0.000 0.244 359 S C -0.305 174.324 174.600 0.048 0.000 1.101 359 S CA -0.441 57.780 58.200 0.034 0.000 1.123 359 S CB 0.159 63.372 63.200 0.021 0.000 1.012 359 S HN 0.542 nan 8.310 nan 0.000 0.491 360 K N 1.200 121.645 120.400 0.075 0.000 2.568 360 K HA 0.576 4.884 4.320 -0.021 0.000 0.273 360 K C -2.126 174.571 176.600 0.162 0.000 0.951 360 K CA -0.625 55.731 56.287 0.114 0.000 0.854 360 K CB 1.856 34.422 32.500 0.110 0.000 1.424 360 K HN 0.222 nan 8.250 nan 0.000 0.427 361 I N 1.726 122.414 120.570 0.197 0.000 2.533 361 I HA 0.518 4.676 4.170 -0.021 0.000 0.290 361 I C -0.535 175.702 176.117 0.200 0.000 1.056 361 I CA -0.575 60.849 61.300 0.207 0.000 1.057 361 I CB 1.861 39.961 38.000 0.166 0.000 1.240 361 I HN 0.747 nan 8.210 nan 0.000 0.423 362 G N 6.590 115.469 108.800 0.131 0.000 2.356 362 G HA2 0.548 4.495 3.960 -0.021 0.000 0.322 362 G HA3 0.548 4.495 3.960 -0.021 0.000 0.322 362 G C -0.871 173.885 174.900 -0.239 0.000 1.125 362 G CA -0.616 44.258 45.100 -0.377 0.000 0.885 362 G HN 0.598 nan 8.290 nan 0.000 0.467 363 R N 1.229 121.477 120.500 -0.419 0.000 2.310 363 R HA 0.284 4.612 4.340 -0.021 0.000 0.324 363 R C -1.305 174.635 176.300 -0.600 0.000 0.955 363 R CA -0.509 55.413 56.100 -0.297 0.000 0.830 363 R CB 1.794 32.100 30.300 0.010 0.000 1.154 363 R HN 0.546 nan 8.270 nan 0.000 0.458 364 W N 2.899 123.886 121.300 -0.523 0.000 2.469 364 W HA 0.415 5.063 4.660 -0.019 0.000 0.320 364 W C -0.415 175.821 176.519 -0.472 0.000 1.086 364 W CA -0.162 56.910 57.345 -0.454 0.000 1.211 364 W CB 0.911 30.091 29.460 -0.467 0.000 1.298 364 W HN 0.430 nan 8.180 nan 0.000 0.525 365 Y N 0.736 121.162 120.300 0.209 0.000 2.597 365 Y HA 0.577 5.114 4.550 -0.020 0.000 0.340 365 Y C 0.102 176.103 175.900 0.168 0.000 1.097 365 Y CA -1.345 56.867 58.100 0.186 0.000 1.037 365 Y CB 2.068 40.583 38.460 0.092 0.000 1.305 365 Y HN 0.319 nan 8.280 nan 0.000 0.463 366 S N 1.400 117.284 115.700 0.307 0.000 2.599 366 S HA 0.993 5.450 4.470 -0.021 0.000 0.287 366 S C -1.067 173.631 174.600 0.164 0.000 1.105 366 S CA -1.136 57.203 58.200 0.232 0.000 0.899 366 S CB 2.973 66.255 63.200 0.138 0.000 1.100 366 S HN 0.846 nan 8.310 nan 0.000 0.482 367 R N -1.128 119.464 120.500 0.153 0.000 2.690 367 R HA 0.575 4.903 4.340 -0.021 0.000 0.269 367 R C -0.857 175.500 176.300 0.096 0.000 1.037 367 R CA -0.839 55.306 56.100 0.075 0.000 0.877 367 R CB 0.279 30.555 30.300 -0.041 0.000 1.255 367 R HN 0.748 nan 8.270 nan 0.000 0.467 368 T N -0.193 114.397 114.554 0.060 0.000 2.906 368 T HA 0.046 4.384 4.350 -0.021 0.000 0.320 368 T C 1.121 175.860 174.700 0.065 0.000 1.088 368 T CA -0.427 61.707 62.100 0.057 0.000 1.120 368 T CB 0.426 69.307 68.868 0.021 0.000 1.000 368 T HN 0.538 nan 8.240 nan 0.000 0.550 369 M N 1.651 121.289 119.600 0.063 0.000 2.132 369 M HA 0.113 4.580 4.480 -0.021 0.000 0.263 369 M C 1.538 177.861 176.300 0.040 0.000 1.065 369 M CA 0.851 56.187 55.300 0.060 0.000 1.122 369 M CB -1.110 31.518 32.600 0.046 0.000 1.365 369 M HN 0.853 nan 8.290 nan 0.000 0.411 370 S N 0.100 115.815 115.700 0.026 0.000 2.545 370 S HA 0.127 4.584 4.470 -0.021 0.000 0.275 370 S C 1.052 175.654 174.600 0.003 0.000 1.299 370 S CA -0.348 57.859 58.200 0.012 0.000 1.048 370 S CB 0.820 64.022 63.200 0.004 0.000 0.938 370 S HN 0.321 nan 8.310 nan 0.000 0.496 371 K N 2.391 122.792 120.400 0.001 0.000 2.288 371 K HA -0.008 4.299 4.320 -0.021 0.000 0.201 371 K C 1.356 177.946 176.600 -0.016 0.000 1.048 371 K CA 1.420 57.706 56.287 -0.002 0.000 0.956 371 K CB -0.012 32.491 32.500 0.006 0.000 0.746 371 K HN 0.630 nan 8.250 nan 0.000 0.461 372 T N 0.069 114.609 114.554 -0.023 0.000 3.085 372 T HA 0.100 4.437 4.350 -0.021 0.000 0.241 372 T C 0.407 175.071 174.700 -0.060 0.000 0.988 372 T CA 0.276 62.353 62.100 -0.038 0.000 1.117 372 T CB 0.429 69.279 68.868 -0.030 0.000 0.978 372 T HN -0.001 nan 8.240 nan 0.000 0.454 373 K N 1.501 121.869 120.400 -0.054 0.000 2.095 373 K HA 0.482 4.790 4.320 -0.021 0.000 0.252 373 K C -0.260 176.281 176.600 -0.099 0.000 0.977 373 K CA -0.668 55.573 56.287 -0.077 0.000 0.900 373 K CB 1.320 33.798 32.500 -0.038 0.000 1.060 373 K HN -0.037 nan 8.250 nan 0.000 0.449 374 R N 1.658 122.048 120.500 -0.183 0.000 4.496 374 R HA 0.189 4.517 4.340 -0.021 0.000 0.211 374 R C -0.482 175.806 176.300 -0.020 0.000 1.738 374 R CA 0.009 55.959 56.100 -0.251 0.000 1.528 374 R CB -0.012 29.772 30.300 -0.861 0.000 1.414 374 R HN 0.230 nan 8.270 nan 0.000 0.812 375 M N 0.455 120.068 119.600 0.022 0.000 2.327 375 M HA 0.391 4.859 4.480 -0.021 0.000 0.298 375 M C 0.409 176.744 176.300 0.059 0.000 1.065 375 M CA -0.652 54.687 55.300 0.066 0.000 0.916 375 M CB 1.638 34.265 32.600 0.044 0.000 1.630 375 M HN 0.537 nan 8.290 nan 0.000 0.442 376 G N 2.772 111.615 108.800 0.071 0.000 2.860 376 G HA2 0.011 3.958 3.960 -0.021 0.000 0.553 376 G HA3 0.011 3.958 3.960 -0.021 0.000 0.553 376 G C -1.143 173.798 174.900 0.069 0.000 1.439 376 G CA -0.540 44.595 45.100 0.059 0.000 0.879 376 G HN 0.776 nan 8.290 nan 0.000 0.545 377 M N 0.680 120.311 119.600 0.051 0.000 2.310 377 M HA 0.596 5.063 4.480 -0.021 0.000 0.242 377 M C 0.058 176.369 176.300 0.020 0.000 1.000 377 M CA 0.548 55.881 55.300 0.054 0.000 0.970 377 M CB 1.252 33.884 32.600 0.053 0.000 2.191 377 M HN 1.827 nan 8.290 nan 0.000 0.470 378 G N 2.837 111.687 108.800 0.084 0.000 2.425 378 G HA2 0.638 4.586 3.960 -0.021 0.000 0.302 378 G HA3 0.638 4.586 3.960 -0.021 0.000 0.302 378 G C -1.795 173.149 174.900 0.074 0.000 1.159 378 G CA -0.607 44.513 45.100 0.033 0.000 0.865 378 G HN 0.754 nan 8.290 nan 0.000 0.515 379 L N 0.627 121.787 121.223 -0.106 0.000 2.317 379 L HA 0.762 5.089 4.340 -0.021 0.000 0.281 379 L C -1.377 175.415 176.870 -0.130 0.000 1.024 379 L CA -0.980 53.852 54.840 -0.013 0.000 0.810 379 L CB 1.159 43.163 42.059 -0.092 0.000 1.240 379 L HN 0.538 nan 8.230 nan 0.000 0.427 380 Y N 3.264 123.582 120.300 0.031 0.000 2.576 380 Y HA 0.775 5.312 4.550 -0.021 0.000 0.346 380 Y C -0.688 175.122 175.900 -0.150 0.000 1.018 380 Y CA -0.898 57.188 58.100 -0.023 0.000 1.050 380 Y CB 2.381 40.845 38.460 0.005 0.000 1.280 380 Y HN 0.447 nan 8.280 nan 0.000 0.474 381 V N 2.124 121.921 119.914 -0.195 0.000 3.012 381 V HA 0.688 4.795 4.120 -0.021 0.000 0.307 381 V C -1.727 174.138 176.094 -0.382 0.000 1.166 381 V CA -0.735 61.170 62.300 -0.659 0.000 0.974 381 V CB 2.289 33.162 31.823 -1.584 0.000 1.040 381 V HN 0.799 nan 8.190 nan 0.000 0.428 382 K N 3.620 123.762 120.400 -0.431 0.000 2.523 382 K HA 0.619 4.926 4.320 -0.021 0.000 0.257 382 K C -2.211 174.174 176.600 -0.359 0.000 0.932 382 K CA -0.522 55.621 56.287 -0.240 0.000 0.812 382 K CB 2.045 34.508 32.500 -0.062 0.000 1.326 382 K HN 0.646 nan 8.250 nan 0.000 0.433 383 Y N 3.145 123.398 120.300 -0.078 0.000 2.331 383 Y HA 0.242 4.779 4.550 -0.021 0.000 0.338 383 Y C 0.238 176.132 175.900 -0.009 0.000 0.992 383 Y CA -0.022 58.055 58.100 -0.037 0.000 1.121 383 Y CB 1.125 39.566 38.460 -0.031 0.000 1.184 383 Y HN 0.779 nan 8.280 nan 0.000 0.469 384 D N 0.936 121.414 120.400 0.131 0.000 3.565 384 D HA -0.178 4.449 4.640 -0.021 0.000 0.257 384 D C 0.568 176.887 176.300 0.031 0.000 1.938 384 D CA 1.702 55.750 54.000 0.079 0.000 1.130 384 D CB -0.770 40.078 40.800 0.081 0.000 0.859 384 D HN 1.103 nan 8.370 nan 0.000 1.039 385 G N 0.155 108.963 108.800 0.013 0.000 2.828 385 G HA2 0.099 4.047 3.960 -0.021 0.000 0.463 385 G HA3 0.099 4.047 3.960 -0.021 0.000 0.463 385 G C -0.968 173.900 174.900 -0.053 0.000 1.394 385 G CA 0.508 45.597 45.100 -0.018 0.000 0.862 385 G HN 0.941 nan 8.290 nan 0.000 0.540 386 D N 0.362 120.716 120.400 -0.076 0.000 2.349 386 D HA 0.628 5.255 4.640 -0.021 0.000 0.232 386 D C -0.939 175.241 176.300 -0.200 0.000 1.071 386 D CA -2.297 51.615 54.000 -0.147 0.000 0.832 386 D CB 1.643 42.392 40.800 -0.085 0.000 1.086 386 D HN 0.044 nan 8.370 nan 0.000 0.504 387 P HA -0.024 nan 4.420 nan 0.000 0.225 387 P C 0.916 178.077 177.300 -0.232 0.000 1.148 387 P CA 0.444 63.275 63.100 -0.448 0.000 0.779 387 P CB 0.094 31.228 31.700 -0.944 0.000 0.780 388 W N 0.398 121.498 121.300 -0.334 0.000 2.402 388 W HA -0.012 4.636 4.660 -0.021 0.000 0.286 388 W C 1.901 178.348 176.519 -0.120 0.000 1.221 388 W CA 2.025 59.260 57.345 -0.183 0.000 1.257 388 W CB -1.704 27.693 29.460 -0.105 0.000 1.120 388 W HN 0.154 nan 8.180 nan 0.000 0.551 389 T N -4.511 110.109 114.554 0.111 0.000 2.975 389 T HA 0.050 4.388 4.350 -0.021 0.000 0.261 389 T C -0.004 174.700 174.700 0.007 0.000 0.984 389 T CA -0.066 62.066 62.100 0.054 0.000 0.911 389 T CB 0.168 69.074 68.868 0.064 0.000 1.127 389 T HN -0.196 nan 8.240 nan 0.000 0.514 390 D N 2.555 122.941 120.400 -0.023 0.000 2.339 390 D HA 0.299 4.926 4.640 -0.021 0.000 0.241 390 D C 1.314 177.587 176.300 -0.045 0.000 1.183 390 D CA -0.138 53.841 54.000 -0.035 0.000 0.859 390 D CB 1.551 42.322 40.800 -0.048 0.000 1.067 390 D HN 0.263 nan 8.370 nan 0.000 0.484 391 S N 2.166 117.846 115.700 -0.033 0.000 2.562 391 S HA -0.011 4.447 4.470 -0.021 0.000 0.221 391 S C 0.525 175.091 174.600 -0.056 0.000 0.975 391 S CA -0.384 57.794 58.200 -0.036 0.000 0.918 391 S CB -0.027 63.163 63.200 -0.018 0.000 0.772 391 S HN 0.422 nan 8.310 nan 0.000 0.531 392 D N 2.915 123.283 120.400 -0.054 0.000 2.443 392 D HA 0.379 5.007 4.640 -0.021 0.000 0.239 392 D C 0.485 176.736 176.300 -0.081 0.000 1.136 392 D CA 0.412 54.378 54.000 -0.056 0.000 0.879 392 D CB 0.903 41.680 40.800 -0.038 0.000 1.195 392 D HN 0.440 nan 8.370 nan 0.000 0.443 393 A N 2.487 125.258 122.820 -0.082 0.000 2.561 393 A HA 0.041 4.349 4.320 -0.021 0.000 0.234 393 A C 0.188 177.734 177.584 -0.063 0.000 1.055 393 A CA -0.275 51.706 52.037 -0.092 0.000 0.756 393 A CB 0.101 19.063 19.000 -0.062 0.000 0.986 393 A HN 0.397 nan 8.150 nan 0.000 0.505 394 L N 1.117 122.295 121.223 -0.074 0.000 2.467 394 L HA 0.363 4.690 4.340 -0.021 0.000 0.270 394 L C 1.055 177.987 176.870 0.104 0.000 1.205 394 L CA 0.472 55.314 54.840 0.003 0.000 0.828 394 L CB 0.196 42.248 42.059 -0.012 0.000 1.101 394 L HN 0.789 nan 8.230 nan 0.000 0.479 395 A N 3.106 125.963 122.820 0.061 0.000 2.309 395 A HA 0.406 4.714 4.320 -0.021 0.000 0.290 395 A C -0.309 177.252 177.584 -0.039 0.000 1.206 395 A CA -0.557 51.492 52.037 0.020 0.000 0.850 395 A CB -0.010 18.974 19.000 -0.026 0.000 1.118 395 A HN 0.595 nan 8.150 nan 0.000 0.523 396 L N 3.655 124.791 121.223 -0.145 0.000 2.562 396 L HA 0.106 4.433 4.340 -0.021 0.000 0.271 396 L C 1.438 178.152 176.870 -0.260 0.000 1.167 396 L CA 1.077 55.617 54.840 -0.500 0.000 0.917 396 L CB 0.518 42.329 42.059 -0.414 0.000 1.187 396 L HN 0.771 nan 8.230 nan 0.000 0.482 397 S N 3.111 118.668 115.700 -0.238 0.000 2.387 397 S HA 0.444 4.901 4.470 -0.021 0.000 0.221 397 S C 0.630 175.202 174.600 -0.047 0.000 1.041 397 S CA 0.541 58.714 58.200 -0.045 0.000 0.959 397 S CB -0.113 63.164 63.200 0.129 0.000 0.843 397 S HN 1.043 nan 8.310 nan 0.000 0.488 398 G N -0.460 108.266 108.800 -0.124 0.000 2.322 398 G HA2 0.400 4.348 3.960 -0.021 0.000 0.295 398 G HA3 0.400 4.348 3.960 -0.021 0.000 0.295 398 G C -1.869 172.956 174.900 -0.124 0.000 1.369 398 G CA -0.482 44.566 45.100 -0.086 0.000 0.821 398 G HN 0.225 nan 8.290 nan 0.000 0.536 399 V N 1.737 121.610 119.914 -0.069 0.000 2.385 399 V HA 0.297 4.404 4.120 -0.021 0.000 0.269 399 V C 1.163 177.206 176.094 -0.085 0.000 1.043 399 V CA -0.058 62.202 62.300 -0.067 0.000 0.906 399 V CB 1.034 32.845 31.823 -0.019 0.000 0.995 399 V HN 0.772 nan 8.190 nan 0.000 0.467 400 M N 3.977 123.461 119.600 -0.194 0.000 2.357 400 M HA 0.146 4.614 4.480 -0.021 0.000 0.266 400 M C 0.006 176.254 176.300 -0.087 0.000 1.095 400 M CA 1.165 56.232 55.300 -0.388 0.000 1.156 400 M CB 0.499 32.635 32.600 -0.774 0.000 1.365 400 M HN 0.448 nan 8.290 nan 0.000 0.447 401 V N 0.534 120.425 119.914 -0.039 0.000 2.577 401 V HA 0.243 4.350 4.120 -0.021 0.000 0.303 401 V C -0.043 176.061 176.094 0.016 0.000 1.042 401 V CA -1.182 61.131 62.300 0.021 0.000 0.872 401 V CB 1.584 33.437 31.823 0.050 0.000 0.998 401 V HN 0.347 nan 8.190 nan 0.000 0.423 402 S N 4.749 120.456 115.700 0.011 0.000 2.579 402 S HA 0.152 4.610 4.470 -0.021 0.000 0.275 402 S C 1.190 175.803 174.600 0.022 0.000 1.345 402 S CA 0.109 58.316 58.200 0.011 0.000 1.031 402 S CB 0.727 63.926 63.200 -0.002 0.000 0.892 402 S HN 0.793 nan 8.310 nan 0.000 0.529 403 M N 1.611 121.224 119.600 0.022 0.000 2.346 403 M HA -0.048 4.419 4.480 -0.021 0.000 0.263 403 M C 1.377 177.694 176.300 0.027 0.000 1.064 403 M CA 1.756 57.072 55.300 0.027 0.000 1.083 403 M CB -0.523 32.090 32.600 0.023 0.000 1.399 403 M HN 0.850 nan 8.290 nan 0.000 0.435 404 E N 0.408 120.621 120.200 0.021 0.000 2.482 404 E HA 0.030 4.367 4.350 -0.021 0.000 0.196 404 E C -0.052 176.562 176.600 0.024 0.000 1.047 404 E CA 0.433 56.844 56.400 0.019 0.000 0.869 404 E CB 0.097 29.803 29.700 0.011 0.000 0.836 404 E HN 0.478 nan 8.360 nan 0.000 0.520 405 E N 0.550 120.767 120.200 0.029 0.000 2.221 405 E HA 0.277 4.615 4.350 -0.021 0.000 0.268 405 E C -2.480 174.159 176.600 0.065 0.000 0.933 405 E CA -2.512 53.908 56.400 0.033 0.000 0.809 405 E CB 1.404 31.116 29.700 0.021 0.000 1.190 405 E HN -0.095 nan 8.360 nan 0.000 0.406 406 P HA 0.175 nan 4.420 nan 0.000 0.276 406 P C -0.464 176.966 177.300 0.218 0.000 1.230 406 P CA -0.300 62.899 63.100 0.165 0.000 0.776 406 P CB 0.670 32.403 31.700 0.055 0.000 0.888 407 G N 2.303 111.309 108.800 0.343 0.000 2.782 407 G HA2 0.433 4.380 3.960 -0.021 0.000 0.289 407 G HA3 0.433 4.380 3.960 -0.021 0.000 0.289 407 G C -1.116 174.033 174.900 0.415 0.000 1.463 407 G CA -0.386 44.900 45.100 0.310 0.000 1.019 407 G HN 0.337 nan 8.290 nan 0.000 0.536 408 W N 0.882 122.248 121.300 0.109 0.000 3.154 408 W HA 0.536 5.184 4.660 -0.019 0.000 0.643 408 W C 0.157 176.876 176.519 0.333 0.000 2.365 408 W CA -0.847 56.606 57.345 0.181 0.000 0.978 408 W CB -0.490 29.025 29.460 0.093 0.000 3.075 408 W HN 0.322 nan 8.180 nan 0.000 0.635 409 Y N 1.728 122.288 120.300 0.434 0.000 2.550 409 Y HA 0.286 4.823 4.550 -0.021 0.000 0.343 409 Y C 0.841 176.947 175.900 0.344 0.000 1.245 409 Y CA -0.665 57.641 58.100 0.344 0.000 1.462 409 Y CB -0.121 38.561 38.460 0.370 0.000 1.340 409 Y HN 0.060 nan 8.280 nan 0.000 0.604 410 S N 2.411 118.365 115.700 0.424 0.000 2.618 410 S HA 0.913 5.370 4.470 -0.021 0.000 0.277 410 S C -1.236 173.593 174.600 0.381 0.000 1.138 410 S CA -0.873 57.513 58.200 0.311 0.000 0.844 410 S CB 2.342 65.635 63.200 0.154 0.000 1.127 410 S HN 0.530 nan 8.310 nan 0.000 0.474 411 F N -1.844 118.277 119.950 0.284 0.000 2.713 411 F HA 0.912 5.426 4.527 -0.021 0.000 0.311 411 F C -0.216 175.777 175.800 0.321 0.000 1.141 411 F CA -0.896 57.274 58.000 0.283 0.000 0.939 411 F CB 0.850 40.039 39.000 0.316 0.000 1.325 411 F HN 0.905 nan 8.300 nan 0.000 0.453 412 G N 0.420 109.505 108.800 0.475 0.000 2.441 412 G HA2 0.752 4.700 3.960 -0.021 0.000 0.334 412 G HA3 0.752 4.700 3.960 -0.021 0.000 0.334 412 G C -1.782 173.483 174.900 0.609 0.000 1.161 412 G CA -0.885 44.422 45.100 0.345 0.000 0.935 412 G HN 1.186 nan 8.290 nan 0.000 0.488 413 F N -1.743 118.357 119.950 0.250 0.000 2.773 413 F HA 0.751 5.267 4.527 -0.018 0.000 0.314 413 F C -1.084 174.808 175.800 0.153 0.000 1.160 413 F CA -1.335 56.812 58.000 0.244 0.000 0.920 413 F CB 1.468 40.677 39.000 0.349 0.000 1.323 413 F HN 0.427 nan 8.300 nan 0.000 0.457 414 E N 1.807 122.151 120.200 0.240 0.000 2.234 414 E HA 0.562 4.899 4.350 -0.021 0.000 0.266 414 E C -1.296 175.419 176.600 0.192 0.000 0.877 414 E CA -0.823 55.621 56.400 0.072 0.000 0.758 414 E CB 3.112 32.868 29.700 0.094 0.000 1.170 414 E HN 0.536 nan 8.360 nan 0.000 0.415 415 I N 2.240 122.865 120.570 0.093 0.000 2.440 415 I HA 0.221 4.379 4.170 -0.021 0.000 0.294 415 I C 0.130 176.281 176.117 0.058 0.000 0.995 415 I CA -0.580 60.794 61.300 0.124 0.000 1.306 415 I CB 0.857 38.917 38.000 0.099 0.000 1.407 415 I HN 0.187 nan 8.210 nan 0.000 0.501 416 K N 4.242 124.675 120.400 0.056 0.000 2.267 416 K HA 0.212 4.519 4.320 -0.021 0.000 0.282 416 K C -0.632 175.976 176.600 0.013 0.000 1.078 416 K CA -0.535 55.768 56.287 0.026 0.000 0.903 416 K CB 0.832 33.342 32.500 0.016 0.000 1.111 416 K HN 0.448 nan 8.250 nan 0.000 0.475 417 D N 1.843 122.245 120.400 0.004 0.000 2.511 417 D HA 0.117 4.745 4.640 -0.021 0.000 0.276 417 D C 0.920 177.219 176.300 -0.002 0.000 1.220 417 D CA -0.282 53.717 54.000 -0.002 0.000 1.077 417 D CB 0.984 41.777 40.800 -0.011 0.000 1.126 417 D HN 0.194 nan 8.370 nan 0.000 0.583 418 K N -0.427 119.971 120.400 -0.004 0.000 2.026 418 K HA -0.062 4.246 4.320 -0.021 0.000 0.208 418 K C 1.188 177.786 176.600 -0.003 0.000 1.048 418 K CA 1.259 57.544 56.287 -0.004 0.000 0.929 418 K CB 0.126 32.623 32.500 -0.005 0.000 0.713 418 K HN 0.250 nan 8.250 nan 0.000 0.439 419 K N -0.826 119.572 120.400 -0.003 0.000 2.438 419 K HA 0.110 4.417 4.320 -0.021 0.000 0.206 419 K C -0.262 176.338 176.600 -0.000 0.000 1.081 419 K CA -0.104 56.182 56.287 -0.002 0.000 1.053 419 K CB 1.111 33.608 32.500 -0.004 0.000 0.908 419 K HN 0.259 nan 8.250 nan 0.000 0.556 420 c N -0.936 117.664 118.600 0.000 0.000 3.288 420 c HA 0.542 5.099 4.570 -0.021 0.000 0.318 420 c C -1.608 172.483 174.090 0.001 0.000 1.356 420 c CA -1.360 54.970 56.329 0.002 0.000 1.359 420 c CB 1.479 43.990 42.510 0.001 0.000 1.688 420 c HN 0.031 nan 8.230 nan 0.000 0.467 421 D N 1.182 121.585 120.400 0.005 0.000 2.177 421 D HA 0.514 5.141 4.640 -0.021 0.000 0.247 421 D C -0.495 175.789 176.300 -0.026 0.000 1.063 421 D CA -0.125 53.878 54.000 0.004 0.000 0.867 421 D CB 2.003 42.818 40.800 0.026 0.000 1.168 421 D HN 0.511 nan 8.370 nan 0.000 0.445 422 V N 4.526 124.407 119.914 -0.055 0.000 2.333 422 V HA 0.256 4.363 4.120 -0.021 0.000 0.274 422 V C -2.118 173.848 176.094 -0.215 0.000 1.028 422 V CA -1.574 60.646 62.300 -0.134 0.000 0.851 422 V CB 1.214 32.949 31.823 -0.147 0.000 1.000 422 V HN 0.372 nan 8.190 nan 0.000 0.456 423 P HA 0.356 nan 4.420 nan 0.000 0.275 423 P C -0.696 176.283 177.300 -0.536 0.000 1.227 423 P CA -0.181 62.743 63.100 -0.293 0.000 0.781 423 P CB 0.856 32.462 31.700 -0.157 0.000 0.906 424 c N 3.117 121.396 118.600 -0.536 0.000 3.173 424 c HA 0.586 5.144 4.570 -0.021 0.000 0.310 424 c C -0.506 173.386 174.090 -0.329 0.000 1.306 424 c CA -0.498 55.459 56.329 -0.620 0.000 1.426 424 c CB 1.819 43.599 42.510 -1.218 0.000 1.800 424 c HN 0.449 nan 8.230 nan 0.000 0.470 425 I N 1.975 122.529 120.570 -0.028 0.000 2.498 425 I HA 0.534 4.691 4.170 -0.021 0.000 0.290 425 I C 0.442 176.542 176.117 -0.028 0.000 1.032 425 I CA 0.350 61.658 61.300 0.012 0.000 1.073 425 I CB 1.538 39.586 38.000 0.081 0.000 1.251 425 I HN 0.908 nan 8.210 nan 0.000 0.426 426 G N 6.380 114.890 108.800 -0.483 0.000 2.441 426 G HA2 0.815 4.762 3.960 -0.021 0.000 0.334 426 G HA3 0.815 4.762 3.960 -0.021 0.000 0.334 426 G C -0.928 173.608 174.900 -0.606 0.000 1.161 426 G CA -0.443 44.219 45.100 -0.729 0.000 0.935 426 G HN 0.473 nan 8.290 nan 0.000 0.488 427 I N 0.363 120.893 120.570 -0.066 0.000 2.500 427 I HA 0.225 4.383 4.170 -0.021 0.000 0.286 427 I C -0.202 176.073 176.117 0.262 0.000 1.063 427 I CA -0.552 60.825 61.300 0.129 0.000 1.062 427 I CB 2.490 40.573 38.000 0.137 0.000 1.223 427 I HN 0.489 nan 8.210 nan 0.000 0.435 428 E N 7.332 127.745 120.200 0.354 0.000 2.257 428 E HA 0.343 4.680 4.350 -0.021 0.000 0.278 428 E C -0.988 175.717 176.600 0.175 0.000 1.049 428 E CA -0.332 56.247 56.400 0.298 0.000 0.876 428 E CB 0.793 30.710 29.700 0.361 0.000 1.035 428 E HN 0.517 nan 8.360 nan 0.000 0.419 429 M N 4.957 124.568 119.600 0.017 0.000 2.060 429 M HA 0.230 4.698 4.480 -0.021 0.000 0.342 429 M C -0.951 175.041 176.300 -0.514 0.000 1.031 429 M CA -0.709 54.509 55.300 -0.137 0.000 0.981 429 M CB 1.547 34.099 32.600 -0.081 0.000 1.376 429 M HN 0.184 nan 8.290 nan 0.000 0.397 430 V N 3.350 122.768 119.914 -0.828 0.000 2.530 430 V HA 0.111 4.219 4.120 -0.021 0.000 0.282 430 V C 0.439 175.908 176.094 -1.041 0.000 1.048 430 V CA -0.501 61.083 62.300 -1.193 0.000 0.997 430 V CB 0.548 31.069 31.823 -2.171 0.000 0.987 430 V HN 0.606 nan 8.190 nan 0.000 0.477 431 H N 3.292 121.964 119.070 -0.663 0.000 3.067 431 H HA 0.237 4.780 4.556 -0.022 0.000 0.265 431 H C -0.605 174.247 175.328 -0.793 0.000 1.234 431 H CA -0.416 55.243 56.048 -0.648 0.000 1.452 431 H CB 0.445 29.772 29.762 -0.724 0.000 1.527 431 H HN 0.569 nan 8.280 nan 0.000 0.486 432 D N 2.043 122.169 120.400 -0.456 0.000 2.349 432 D HA 0.228 4.855 4.640 -0.021 0.000 0.232 432 D C 0.906 177.111 176.300 -0.157 0.000 1.071 432 D CA -0.636 53.218 54.000 -0.242 0.000 0.832 432 D CB 1.115 41.934 40.800 0.032 0.000 1.086 432 D HN 0.681 nan 8.370 nan 0.000 0.504 433 G N 2.041 110.731 108.800 -0.184 0.000 3.651 433 G HA2 0.534 4.481 3.960 -0.021 0.000 0.279 433 G HA3 0.534 4.481 3.960 -0.021 0.000 0.279 433 G C 0.681 175.540 174.900 -0.069 0.000 1.024 433 G CA 0.116 45.129 45.100 -0.146 0.000 0.813 433 G HN 0.884 nan 8.290 nan 0.000 0.518 434 G N 0.993 109.784 108.800 -0.014 0.000 2.757 434 G HA2 -0.182 3.766 3.960 -0.021 0.000 0.638 434 G HA3 -0.182 3.766 3.960 -0.021 0.000 0.638 434 G C 0.751 175.627 174.900 -0.040 0.000 1.344 434 G CA 0.005 45.098 45.100 -0.012 0.000 0.855 434 G HN 0.764 nan 8.290 nan 0.000 0.537 435 K N -0.460 119.913 120.400 -0.045 0.000 2.504 435 K HA 0.113 4.421 4.320 -0.021 0.000 0.195 435 K C 1.014 177.607 176.600 -0.011 0.000 1.036 435 K CA 1.635 57.892 56.287 -0.051 0.000 0.984 435 K CB 0.228 32.700 32.500 -0.046 0.000 0.788 435 K HN 0.399 nan 8.250 nan 0.000 0.488 436 E N 1.631 121.830 120.200 -0.002 0.000 2.463 436 E HA 0.021 4.358 4.350 -0.021 0.000 0.193 436 E C 0.430 177.063 176.600 0.055 0.000 1.041 436 E CA 0.491 56.908 56.400 0.028 0.000 0.879 436 E CB 0.775 30.487 29.700 0.020 0.000 0.997 436 E HN 0.577 nan 8.360 nan 0.000 0.478 437 T N -3.119 111.446 114.554 0.018 0.000 2.618 437 T HA 0.355 4.693 4.350 -0.021 0.000 0.286 437 T C -0.176 174.484 174.700 -0.066 0.000 1.027 437 T CA -1.127 60.993 62.100 0.033 0.000 1.063 437 T CB 0.797 69.636 68.868 -0.048 0.000 1.440 437 T HN 0.184 nan 8.240 nan 0.000 0.505 438 W N 1.172 122.211 121.300 -0.435 0.000 2.137 438 W HA 0.505 5.154 4.660 -0.019 0.000 0.344 438 W C -0.697 175.690 176.519 -0.220 0.000 1.286 438 W CA -0.344 56.671 57.345 -0.551 0.000 1.240 438 W CB -0.384 28.390 29.460 -1.143 0.000 1.141 438 W HN 0.788 nan 8.180 nan 0.000 0.579 439 H N 1.838 120.855 119.070 -0.089 0.000 3.013 439 H HA 0.344 4.888 4.556 -0.021 0.000 0.326 439 H C -1.245 174.098 175.328 0.025 0.000 0.973 439 H CA 0.017 55.955 56.048 -0.183 0.000 1.369 439 H CB 2.022 31.706 29.762 -0.130 0.000 1.598 439 H HN 0.550 nan 8.280 nan 0.000 0.518 440 S N 2.650 118.247 115.700 -0.172 0.000 2.843 440 S HA 0.874 5.331 4.470 -0.021 0.000 0.301 440 S C -1.638 172.908 174.600 -0.090 0.000 1.206 440 S CA 0.046 58.261 58.200 0.025 0.000 0.875 440 S CB 1.695 65.029 63.200 0.223 0.000 1.248 440 S HN 0.807 nan 8.310 nan 0.000 0.555 441 A N 0.276 123.166 122.820 0.117 0.000 2.549 441 A HA 0.866 5.174 4.320 -0.021 0.000 0.297 441 A C -0.468 177.244 177.584 0.213 0.000 1.061 441 A CA -0.094 51.927 52.037 -0.027 0.000 0.690 441 A CB 1.065 19.993 19.000 -0.120 0.000 1.287 441 A HN 1.360 nan 8.150 nan 0.000 0.402 442 A N 0.632 123.521 122.820 0.115 0.000 2.287 442 A HA 0.745 5.053 4.320 -0.021 0.000 0.273 442 A C 0.270 177.952 177.584 0.163 0.000 1.091 442 A CA -0.009 52.141 52.037 0.188 0.000 0.817 442 A CB 0.141 19.230 19.000 0.149 0.000 1.069 442 A HN 0.983 nan 8.150 nan 0.000 0.492 443 T N 0.993 115.667 114.554 0.201 0.000 2.807 443 T HA 0.630 4.967 4.350 -0.021 0.000 0.279 443 T C -0.218 174.572 174.700 0.150 0.000 0.993 443 T CA 0.131 62.361 62.100 0.216 0.000 0.970 443 T CB 1.492 70.510 68.868 0.250 0.000 0.950 443 T HN 1.082 nan 8.240 nan 0.000 0.441 444 A N 3.248 126.170 122.820 0.169 0.000 2.317 444 A HA 0.831 5.139 4.320 -0.021 0.000 0.327 444 A C -0.708 176.990 177.584 0.189 0.000 1.178 444 A CA -0.656 51.480 52.037 0.164 0.000 0.817 444 A CB 0.239 19.379 19.000 0.233 0.000 1.189 444 A HN 0.733 nan 8.150 nan 0.000 0.489 445 I N 1.394 122.040 120.570 0.126 0.000 2.493 445 I HA 0.487 4.645 4.170 -0.021 0.000 0.298 445 I C -0.824 175.315 176.117 0.037 0.000 0.998 445 I CA -0.147 61.254 61.300 0.168 0.000 1.137 445 I CB 1.441 39.559 38.000 0.196 0.000 1.310 445 I HN 0.618 nan 8.210 nan 0.000 0.445 446 Y N 3.222 123.559 120.300 0.062 0.000 2.536 446 Y HA 0.738 5.276 4.550 -0.020 0.000 0.347 446 Y C -0.346 175.478 175.900 -0.127 0.000 1.000 446 Y CA -0.516 57.613 58.100 0.049 0.000 1.051 446 Y CB 2.207 40.774 38.460 0.179 0.000 1.259 446 Y HN 0.499 nan 8.280 nan 0.000 0.468 447 c N 2.169 120.597 118.600 -0.286 0.000 3.086 447 c HA 0.384 4.941 4.570 -0.021 0.000 0.311 447 c C -0.702 172.634 174.090 -1.256 0.000 1.260 447 c CA -1.197 54.624 56.329 -0.846 0.000 1.426 447 c CB 1.671 43.893 42.510 -0.481 0.000 1.826 447 c HN 0.789 nan 8.230 nan 0.000 0.474 448 L N 3.993 124.163 121.223 -1.755 0.000 2.559 448 L HA 0.432 4.759 4.340 -0.021 0.000 0.274 448 L C -0.055 176.519 176.870 -0.493 0.000 1.205 448 L CA 1.436 55.631 54.840 -1.076 0.000 0.907 448 L CB -0.014 41.627 42.059 -0.696 0.000 1.153 448 L HN 0.796 nan 8.230 nan 0.000 0.490 449 M N 4.695 124.133 119.600 -0.271 0.000 2.319 449 M HA 0.610 5.077 4.480 -0.021 0.000 0.265 449 M C 0.042 176.308 176.300 -0.056 0.000 1.038 449 M CA -0.144 55.069 55.300 -0.145 0.000 0.946 449 M CB 0.982 33.496 32.600 -0.143 0.000 1.984 449 M HN 0.877 nan 8.290 nan 0.000 0.482 450 G N 2.220 111.002 108.800 -0.031 0.000 2.601 450 G HA2 -0.156 3.791 3.960 -0.021 0.000 0.252 450 G HA3 -0.156 3.791 3.960 -0.021 0.000 0.252 450 G C -0.659 174.262 174.900 0.036 0.000 1.294 450 G CA 0.091 45.192 45.100 0.002 0.000 0.912 450 G HN 1.130 nan 8.290 nan 0.000 0.574 451 S N -1.164 114.561 115.700 0.041 0.000 2.726 451 S HA 0.893 5.351 4.470 -0.021 0.000 0.308 451 S C 0.828 175.468 174.600 0.067 0.000 1.115 451 S CA 1.261 59.498 58.200 0.062 0.000 0.965 451 S CB 1.052 64.280 63.200 0.046 0.000 1.145 451 S HN 2.845 nan 8.310 nan 0.000 0.532 452 G N 1.271 110.117 108.800 0.077 0.000 2.482 452 G HA2 -0.132 3.816 3.960 -0.021 0.000 0.214 452 G HA3 -0.132 3.816 3.960 -0.021 0.000 0.214 452 G C -0.856 174.102 174.900 0.098 0.000 1.271 452 G CA -0.221 44.922 45.100 0.072 0.000 0.944 452 G HN 0.805 nan 8.290 nan 0.000 0.568 453 Q N -0.719 119.132 119.800 0.084 0.000 2.222 453 Q HA 0.708 5.035 4.340 -0.021 0.000 0.252 453 Q C 0.436 176.505 176.000 0.115 0.000 0.926 453 Q CA -0.716 55.145 55.803 0.096 0.000 0.899 453 Q CB 1.641 30.420 28.738 0.068 0.000 1.250 453 Q HN 0.796 nan 8.270 nan 0.000 0.441 454 L N 3.341 124.649 121.223 0.141 0.000 2.499 454 L HA -0.059 4.268 4.340 -0.021 0.000 0.273 454 L C -0.275 176.689 176.870 0.157 0.000 1.195 454 L CA -0.021 54.922 54.840 0.172 0.000 0.882 454 L CB 0.359 42.523 42.059 0.175 0.000 1.133 454 L HN 0.769 nan 8.230 nan 0.000 0.483 455 L N 5.056 126.392 121.223 0.188 0.000 2.445 455 L HA 0.301 4.628 4.340 -0.021 0.000 0.207 455 L C -0.231 176.821 176.870 0.304 0.000 1.053 455 L CA 0.737 55.674 54.840 0.161 0.000 0.841 455 L CB -0.239 41.855 42.059 0.058 0.000 1.074 455 L HN 0.563 nan 8.230 nan 0.000 0.479 456 W N 0.886 122.269 121.300 0.138 0.000 2.962 456 W HA 0.370 5.016 4.660 -0.022 0.000 0.341 456 W C -0.479 176.172 176.519 0.219 0.000 1.155 456 W CA -1.614 55.811 57.345 0.134 0.000 1.165 456 W CB 1.116 30.630 29.460 0.090 0.000 1.435 456 W HN 0.062 nan 8.180 nan 0.000 0.546 457 D N 0.482 120.990 120.400 0.179 0.000 2.332 457 D HA 0.468 5.096 4.640 -0.021 0.000 0.252 457 D C -0.823 175.477 176.300 -0.002 0.000 1.050 457 D CA -0.259 53.798 54.000 0.095 0.000 0.970 457 D CB 1.790 42.587 40.800 -0.006 0.000 1.141 457 D HN 0.087 nan 8.370 nan 0.000 0.485 458 T N 0.089 114.696 114.554 0.088 0.000 2.823 458 T HA 0.486 4.823 4.350 -0.021 0.000 0.279 458 T C 0.145 174.838 174.700 -0.012 0.000 0.998 458 T CA -0.730 61.391 62.100 0.036 0.000 0.994 458 T CB 1.382 70.340 68.868 0.149 0.000 0.960 458 T HN 0.468 nan 8.240 nan 0.000 0.448 459 V N 0.529 120.409 119.914 -0.056 0.000 2.994 459 V HA 0.721 4.829 4.120 -0.021 0.000 0.318 459 V C 1.211 177.304 176.094 -0.002 0.000 1.085 459 V CA -0.502 61.777 62.300 -0.035 0.000 0.998 459 V CB 1.336 33.118 31.823 -0.067 0.000 1.063 459 V HN 0.932 nan 8.190 nan 0.000 0.447 460 T N -1.867 112.704 114.554 0.029 0.000 3.067 460 T HA 0.257 4.595 4.350 -0.021 0.000 0.257 460 T C 1.643 176.378 174.700 0.058 0.000 1.105 460 T CA 1.319 63.468 62.100 0.081 0.000 1.104 460 T CB -0.279 68.703 68.868 0.190 0.000 0.925 460 T HN 2.516 nan 8.240 nan 0.000 0.498 461 G N 0.759 109.572 108.800 0.022 0.000 2.196 461 G HA2 -0.239 3.709 3.960 -0.021 0.000 0.268 461 G HA3 -0.239 3.709 3.960 -0.021 0.000 0.268 461 G C 0.100 174.998 174.900 -0.004 0.000 0.975 461 G CA 0.295 45.390 45.100 -0.008 0.000 0.648 461 G HN 0.779 nan 8.290 nan 0.000 0.538 462 V N 1.022 120.960 119.914 0.040 0.000 2.439 462 V HA 0.537 4.644 4.120 -0.021 0.000 0.282 462 V C -0.088 176.026 176.094 0.033 0.000 1.039 462 V CA -0.539 61.768 62.300 0.011 0.000 0.913 462 V CB 1.881 33.669 31.823 -0.058 0.000 0.983 462 V HN 0.329 nan 8.190 nan 0.000 0.460 463 D N 4.436 124.852 120.400 0.028 0.000 2.373 463 D HA 0.325 4.953 4.640 -0.021 0.000 0.227 463 D C 0.698 177.048 176.300 0.083 0.000 1.091 463 D CA -0.393 53.631 54.000 0.040 0.000 0.840 463 D CB 1.562 42.379 40.800 0.029 0.000 1.060 463 D HN 0.481 nan 8.370 nan 0.000 0.502 464 M N 2.547 122.194 119.600 0.078 0.000 2.630 464 M HA 0.007 4.474 4.480 -0.021 0.000 0.254 464 M C 1.495 177.938 176.300 0.239 0.000 1.092 464 M CA 0.399 55.803 55.300 0.173 0.000 1.087 464 M CB 0.256 32.757 32.600 -0.166 0.000 1.453 464 M HN 0.464 nan 8.290 nan 0.000 0.509 465 A N 0.083 122.982 122.820 0.131 0.000 2.238 465 A HA 0.275 4.583 4.320 -0.021 0.000 0.210 465 A C 1.044 178.694 177.584 0.109 0.000 1.179 465 A CA -0.003 52.104 52.037 0.116 0.000 0.827 465 A CB 0.011 19.050 19.000 0.065 0.000 0.856 465 A HN 0.323 nan 8.150 nan 0.000 0.488 466 L N 0.000 121.282 121.223 0.098 0.000 2.949 466 L HA 0.000 4.327 4.340 -0.021 0.000 0.249 466 L CA 0.000 54.875 54.840 0.058 0.000 0.813 466 L CB 0.000 42.080 42.059 0.035 0.000 0.961 466 L HN 0.000 nan 8.230 nan 0.000 0.502