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 3k38_1_B DATA FIRST_RESID 78 DATA SEQUENCE PEWTYPRLSc PGSTFQKALL ISPHRFGETK GNSAPLIIRE PFIAcGPKEc DATA SEQUENCE KHFALTHYAA QPGGYYNGTR GDRNKLRHLI SVKLGKIPTV ENSIFHMAAW DATA SEQUENCE SGSAcHDGKE WTYIGVDGPE NNALLKIKYG EAYTDTYHSY ANNILRTQES DATA SEQUENCE AcNcIGGNcY LMITDGSASG ISECRFLKIR EGRIIKEIFP TGRVKHTEEc DATA SEQUENCE TcGFASNKTI EcAcRDNSYT AKRPFVKLNV ETDTAEIRLM cTETYLDTPR DATA SEQUENCE PDDGSITGPc ESNGDKGSGG IKGGFVHQRM ASKIGRWYSR TMSKTKRMGM DATA SEQUENCE GLYVKYDGDP WTDSDALALS GVMVSMEEPG WYSFGFEIKD KKcDVPcIGI DATA SEQUENCE EMVHDGGKET WHSAATAIYc LMGSGQLLWD TVTGVDMAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 78 P HA 0.000 nan 4.420 nan 0.000 0.216 78 P C 0.000 177.186 177.300 -0.190 0.000 1.155 78 P CA 0.000 63.038 63.100 -0.103 0.000 0.800 78 P CB 0.000 31.649 31.700 -0.085 0.000 0.726 79 E N -0.087 120.014 120.200 -0.165 0.000 2.339 79 E HA 0.592 4.915 4.350 -0.044 0.000 0.262 79 E C -1.073 175.428 176.600 -0.166 0.000 0.934 79 E CA -0.534 55.725 56.400 -0.235 0.000 0.802 79 E CB 0.830 30.488 29.700 -0.070 0.000 1.275 79 E HN 0.419 nan 8.360 nan 0.000 0.427 80 W N 1.155 122.445 121.300 -0.016 0.000 2.193 80 W HA 0.174 4.808 4.660 -0.045 0.000 0.338 80 W C 0.536 176.954 176.519 -0.170 0.000 1.310 80 W CA -0.422 56.843 57.345 -0.134 0.000 1.243 80 W CB 0.435 29.757 29.460 -0.230 0.000 1.165 80 W HN 0.312 nan 8.180 nan 0.000 0.566 81 T N 0.104 114.682 114.554 0.039 0.000 2.922 81 T HA 0.577 4.900 4.350 -0.044 0.000 0.285 81 T C -1.116 173.386 174.700 -0.329 0.000 1.005 81 T CA -0.625 61.455 62.100 -0.033 0.000 1.061 81 T CB 1.067 69.954 68.868 0.031 0.000 1.007 81 T HN 0.319 nan 8.240 nan 0.000 0.502 82 Y N 0.147 120.411 120.300 -0.060 0.000 2.553 82 Y HA 0.502 5.025 4.550 -0.044 0.000 0.347 82 Y C -2.390 173.358 175.900 -0.253 0.000 1.019 82 Y CA -2.698 55.283 58.100 -0.199 0.000 1.032 82 Y CB 1.914 40.292 38.460 -0.137 0.000 1.284 82 Y HN 0.528 nan 8.280 nan 0.000 0.466 83 P HA 0.223 nan 4.420 nan 0.000 0.268 83 P C -0.902 176.349 177.300 -0.082 0.000 1.204 83 P CA -0.119 62.843 63.100 -0.229 0.000 0.768 83 P CB 1.045 32.499 31.700 -0.410 0.000 0.842 84 R N 1.547 122.031 120.500 -0.027 0.000 2.797 84 R HA 0.542 4.855 4.340 -0.044 0.000 0.251 84 R C -0.100 176.201 176.300 0.001 0.000 1.107 84 R CA -1.230 54.864 56.100 -0.011 0.000 1.084 84 R CB -0.042 30.259 30.300 0.002 0.000 1.205 84 R HN 0.246 nan 8.270 nan 0.000 0.515 85 L N 0.975 122.201 121.223 0.004 0.000 2.543 85 L HA 0.009 4.323 4.340 -0.044 0.000 0.285 85 L C 0.017 176.901 176.870 0.024 0.000 1.236 85 L CA 0.954 55.806 54.840 0.019 0.000 0.871 85 L CB 0.373 42.441 42.059 0.015 0.000 1.121 85 L HN 0.596 nan 8.230 nan 0.000 0.501 86 S N 1.166 116.891 115.700 0.042 0.000 2.579 86 S HA 0.121 4.565 4.470 -0.044 0.000 0.275 86 S C 0.085 174.696 174.600 0.019 0.000 1.345 86 S CA -0.939 57.282 58.200 0.034 0.000 1.031 86 S CB 0.340 63.578 63.200 0.063 0.000 0.892 86 S HN 0.681 nan 8.310 nan 0.000 0.529 87 c N 3.583 122.179 118.600 -0.007 0.000 2.703 87 c HA 0.208 4.751 4.570 -0.044 0.000 0.411 87 c C -1.644 172.443 174.090 -0.005 0.000 1.290 87 c CA -1.003 55.316 56.329 -0.016 0.000 2.054 87 c CB -1.078 41.406 42.510 -0.044 0.000 2.732 87 c HN 0.628 nan 8.230 nan 0.000 0.650 88 P HA 0.432 nan 4.420 nan 0.000 0.268 88 P C 0.056 177.359 177.300 0.004 0.000 1.208 88 P CA 0.966 64.073 63.100 0.012 0.000 0.777 88 P CB 0.242 31.945 31.700 0.005 0.000 0.875 89 G N -0.278 108.543 108.800 0.036 0.000 2.345 89 G HA2 0.335 4.268 3.960 -0.044 0.000 0.310 89 G HA3 0.335 4.268 3.960 -0.044 0.000 0.310 89 G C -0.323 174.655 174.900 0.129 0.000 1.476 89 G CA -0.007 45.119 45.100 0.043 0.000 0.978 89 G HN 0.557 nan 8.290 nan 0.000 0.656 90 S N -1.762 114.037 115.700 0.165 0.000 2.960 90 S HA 0.634 5.078 4.470 -0.044 0.000 0.256 90 S C 0.283 175.130 174.600 0.412 0.000 1.017 90 S CA 0.832 59.212 58.200 0.300 0.000 1.144 90 S CB 1.003 64.319 63.200 0.194 0.000 1.109 90 S HN 1.692 nan 8.310 nan 0.000 0.638 91 T N 0.835 115.557 114.554 0.280 0.000 2.889 91 T HA 0.644 4.967 4.350 -0.044 0.000 0.315 91 T C -1.936 172.860 174.700 0.159 0.000 1.291 91 T CA -0.394 61.886 62.100 0.301 0.000 1.028 91 T CB 0.817 69.827 68.868 0.237 0.000 1.235 91 T HN 0.083 nan 8.240 nan 0.000 0.491 92 F N 2.686 122.537 119.950 -0.165 0.000 2.378 92 F HA 0.694 5.195 4.527 -0.044 0.000 0.325 92 F C 0.788 176.610 175.800 0.037 0.000 1.097 92 F CA -0.440 57.465 58.000 -0.159 0.000 1.079 92 F CB 1.357 40.243 39.000 -0.189 0.000 1.240 92 F HN 0.362 nan 8.300 nan 0.000 0.519 93 Q N 0.594 120.488 119.800 0.157 0.000 2.456 93 Q HA 0.220 4.534 4.340 -0.044 0.000 0.283 93 Q C -0.980 174.927 176.000 -0.156 0.000 1.084 93 Q CA -1.149 54.712 55.803 0.095 0.000 0.801 93 Q CB 2.453 31.188 28.738 -0.004 0.000 1.434 93 Q HN 0.521 nan 8.270 nan 0.000 0.419 94 K N 0.648 120.818 120.400 -0.383 0.000 2.419 94 K HA 0.226 4.519 4.320 -0.044 0.000 0.282 94 K C 0.159 176.519 176.600 -0.400 0.000 1.056 94 K CA 0.494 56.261 56.287 -0.868 0.000 1.035 94 K CB 0.360 32.605 32.500 -0.424 0.000 0.921 94 K HN 0.702 nan 8.250 nan 0.000 0.472 95 A N 4.872 127.465 122.820 -0.378 0.000 1.944 95 A HA 0.199 4.492 4.320 -0.044 0.000 0.209 95 A C -0.214 177.316 177.584 -0.091 0.000 1.328 95 A CA 0.216 52.153 52.037 -0.166 0.000 0.693 95 A CB 0.243 19.172 19.000 -0.119 0.000 0.994 95 A HN 0.582 nan 8.150 nan 0.000 0.485 96 L N -0.979 120.203 121.223 -0.069 0.000 2.513 96 L HA 0.671 4.985 4.340 -0.044 0.000 0.261 96 L C -1.784 175.092 176.870 0.011 0.000 0.945 96 L CA -0.561 54.272 54.840 -0.012 0.000 0.848 96 L CB 2.091 44.157 42.059 0.011 0.000 1.334 96 L HN 0.291 nan 8.230 nan 0.000 0.407 97 L N 5.385 126.625 121.223 0.028 0.000 2.322 97 L HA 0.693 5.006 4.340 -0.044 0.000 0.281 97 L C -1.321 175.585 176.870 0.060 0.000 1.014 97 L CA -0.194 54.678 54.840 0.052 0.000 0.815 97 L CB 1.407 43.498 42.059 0.054 0.000 1.247 97 L HN 0.466 nan 8.230 nan 0.000 0.421 98 I N 4.483 125.096 120.570 0.072 0.000 2.347 98 I HA 0.277 4.421 4.170 -0.044 0.000 0.283 98 I C 0.069 176.269 176.117 0.138 0.000 1.058 98 I CA -0.005 61.358 61.300 0.105 0.000 1.202 98 I CB 0.655 38.724 38.000 0.116 0.000 1.386 98 I HN 0.692 nan 8.210 nan 0.000 0.475 99 S N 8.507 124.274 115.700 0.112 0.000 2.269 99 S HA 0.457 4.901 4.470 -0.044 0.000 0.194 99 S C -1.677 172.939 174.600 0.028 0.000 1.547 99 S CA -1.203 57.063 58.200 0.110 0.000 1.186 99 S CB 0.731 63.974 63.200 0.071 0.000 1.069 99 S HN 0.273 nan 8.310 nan 0.000 0.473 100 P HA -0.041 nan 4.420 nan 0.000 0.221 100 P C 0.817 177.961 177.300 -0.259 0.000 1.150 100 P CA 0.879 63.933 63.100 -0.078 0.000 0.800 100 P CB -0.027 31.531 31.700 -0.236 0.000 0.787 101 H N -0.986 118.035 119.070 -0.082 0.000 2.556 101 H HA 0.175 4.707 4.556 -0.039 0.000 0.268 101 H C 1.624 176.779 175.328 -0.289 0.000 0.996 101 H CA 0.377 56.282 56.048 -0.239 0.000 1.157 101 H CB -0.041 29.497 29.762 -0.374 0.000 1.355 101 H HN 0.046 nan 8.280 nan 0.000 0.597 102 R N 0.468 120.760 120.500 -0.346 0.000 2.303 102 R HA -0.084 4.230 4.340 -0.044 0.000 0.225 102 R C 0.396 176.276 176.300 -0.700 0.000 1.114 102 R CA 0.626 56.378 56.100 -0.581 0.000 1.007 102 R CB -0.267 29.519 30.300 -0.857 0.000 0.861 102 R HN 0.306 nan 8.270 nan 0.000 0.471 103 F N -2.153 117.759 119.950 -0.063 0.000 2.688 103 F HA 0.326 4.833 4.527 -0.032 0.000 0.310 103 F C 1.696 177.442 175.800 -0.090 0.000 1.098 103 F CA -0.398 57.559 58.000 -0.071 0.000 1.228 103 F CB 0.293 39.246 39.000 -0.079 0.000 1.042 103 F HN -0.128 nan 8.300 nan 0.000 0.557 104 G N 0.034 108.827 108.800 -0.011 0.000 3.383 104 G HA2 0.127 4.061 3.960 -0.044 0.000 0.251 104 G HA3 0.127 4.061 3.960 -0.044 0.000 0.251 104 G C 0.046 174.907 174.900 -0.066 0.000 1.203 104 G CA -0.240 44.816 45.100 -0.073 0.000 0.852 104 G HN 0.173 nan 8.290 nan 0.000 0.531 105 E N -0.101 120.092 120.200 -0.011 0.000 2.392 105 E HA 0.249 4.573 4.350 -0.044 0.000 0.264 105 E C 1.361 177.970 176.600 0.016 0.000 1.024 105 E CA 0.006 56.411 56.400 0.009 0.000 0.903 105 E CB 0.673 30.387 29.700 0.023 0.000 0.963 105 E HN -0.015 nan 8.360 nan 0.000 0.432 106 T N 2.545 117.116 114.554 0.029 0.000 2.721 106 T HA -0.194 4.129 4.350 -0.044 0.000 0.268 106 T C 1.225 175.938 174.700 0.021 0.000 1.038 106 T CA 1.213 63.330 62.100 0.028 0.000 1.145 106 T CB -0.031 68.861 68.868 0.039 0.000 0.858 106 T HN 0.306 nan 8.240 nan 0.000 0.459 107 K N 0.997 121.411 120.400 0.024 0.000 2.432 107 K HA 0.141 4.435 4.320 -0.044 0.000 0.196 107 K C 1.372 177.986 176.600 0.023 0.000 1.038 107 K CA 0.109 56.409 56.287 0.021 0.000 0.986 107 K CB -0.300 32.214 32.500 0.023 0.000 0.782 107 K HN 0.427 nan 8.250 nan 0.000 0.485 108 G N 0.787 109.603 108.800 0.027 0.000 2.532 108 G HA2 0.117 4.051 3.960 -0.044 0.000 0.291 108 G HA3 0.117 4.051 3.960 -0.044 0.000 0.291 108 G C 0.144 175.055 174.900 0.018 0.000 1.349 108 G CA -0.426 44.695 45.100 0.034 0.000 1.038 108 G HN 0.092 nan 8.290 nan 0.000 0.518 109 N N -0.669 118.038 118.700 0.011 0.000 2.377 109 N HA 0.226 4.939 4.740 -0.044 0.000 0.259 109 N C -0.420 175.077 175.510 -0.021 0.000 1.332 109 N CA -0.182 52.863 53.050 -0.008 0.000 0.877 109 N CB 1.167 39.644 38.487 -0.016 0.000 1.299 109 N HN 0.260 nan 8.380 nan 0.000 0.501 110 S N -0.132 115.562 115.700 -0.010 0.000 2.739 110 S HA 0.790 5.234 4.470 -0.044 0.000 0.306 110 S C -0.023 174.563 174.600 -0.023 0.000 1.115 110 S CA -0.681 57.501 58.200 -0.029 0.000 0.985 110 S CB 2.287 65.472 63.200 -0.025 0.000 1.133 110 S HN 0.191 nan 8.310 nan 0.000 0.541 111 A N 2.467 125.263 122.820 -0.039 0.000 3.317 111 A HA 0.500 4.794 4.320 -0.044 0.000 0.307 111 A C -2.886 174.663 177.584 -0.058 0.000 1.003 111 A CA -1.378 50.639 52.037 -0.033 0.000 0.882 111 A CB 0.039 19.027 19.000 -0.020 0.000 1.136 111 A HN 0.462 nan 8.150 nan 0.000 0.488 112 P HA 0.211 nan 4.420 nan 0.000 0.271 112 P C -0.122 177.096 177.300 -0.137 0.000 1.216 112 P CA 0.180 63.167 63.100 -0.188 0.000 0.776 112 P CB 1.035 32.496 31.700 -0.399 0.000 0.881 113 L N 3.509 124.661 121.223 -0.119 0.000 2.417 113 L HA 0.251 4.564 4.340 -0.044 0.000 0.268 113 L C 1.053 177.971 176.870 0.079 0.000 1.158 113 L CA -0.660 54.163 54.840 -0.028 0.000 0.819 113 L CB 0.190 42.188 42.059 -0.102 0.000 1.112 113 L HN 0.280 nan 8.230 nan 0.000 0.458 114 I N 4.140 124.815 120.570 0.176 0.000 2.396 114 I HA 0.178 4.321 4.170 -0.044 0.000 0.289 114 I C -0.079 176.166 176.117 0.213 0.000 1.056 114 I CA 0.068 61.531 61.300 0.272 0.000 1.365 114 I CB 0.634 38.822 38.000 0.313 0.000 1.407 114 I HN 0.413 nan 8.210 nan 0.000 0.509 115 I N 4.758 125.446 120.570 0.197 0.000 3.191 115 I HA 0.733 4.876 4.170 -0.044 0.000 0.313 115 I C -0.718 175.447 176.117 0.080 0.000 1.193 115 I CA -0.714 60.635 61.300 0.081 0.000 0.968 115 I CB 2.086 40.074 38.000 -0.019 0.000 1.262 115 I HN 0.418 nan 8.210 nan 0.000 0.456 116 R N 0.461 120.979 120.500 0.029 0.000 2.766 116 R HA 0.438 4.752 4.340 -0.044 0.000 0.270 116 R C -1.192 175.126 176.300 0.030 0.000 1.035 116 R CA -0.928 55.173 56.100 0.003 0.000 0.911 116 R CB 1.683 31.989 30.300 0.010 0.000 1.243 116 R HN 0.816 nan 8.270 nan 0.000 0.460 117 E N 0.076 120.295 120.200 0.032 0.000 2.271 117 E HA -0.145 4.179 4.350 -0.044 0.000 0.223 117 E C -2.511 174.219 176.600 0.218 0.000 1.223 117 E CA 0.435 56.932 56.400 0.162 0.000 0.704 117 E CB -1.092 28.736 29.700 0.213 0.000 1.194 117 E HN 0.265 nan 8.360 nan 0.000 0.375 118 P HA 0.288 nan 4.420 nan 0.000 0.274 118 P C -0.293 176.967 177.300 -0.067 0.000 1.231 118 P CA -0.056 63.099 63.100 0.092 0.000 0.790 118 P CB 0.462 32.326 31.700 0.273 0.000 0.951 119 F N -0.558 119.159 119.950 -0.388 0.000 2.711 119 F HA 0.731 5.235 4.527 -0.038 0.000 0.313 119 F C -1.457 174.068 175.800 -0.458 0.000 1.141 119 F CA -1.404 55.895 58.000 -1.168 0.000 0.941 119 F CB 0.858 39.407 39.000 -0.751 0.000 1.349 119 F HN 0.049 nan 8.300 nan 0.000 0.464 120 I N 1.587 121.958 120.570 -0.332 0.000 2.646 120 I HA 0.820 4.963 4.170 -0.044 0.000 0.299 120 I C -0.742 175.491 176.117 0.194 0.000 1.036 120 I CA -1.189 59.998 61.300 -0.189 0.000 1.074 120 I CB 2.089 39.598 38.000 -0.818 0.000 1.258 120 I HN 0.980 nan 8.210 nan 0.000 0.430 121 A N 4.053 127.117 122.820 0.405 0.000 2.449 121 A HA 0.795 5.089 4.320 -0.044 0.000 0.302 121 A C -1.349 176.613 177.584 0.631 0.000 1.048 121 A CA -0.420 51.968 52.037 0.584 0.000 0.708 121 A CB 1.454 20.907 19.000 0.755 0.000 1.274 121 A HN 0.753 nan 8.150 nan 0.000 0.410 122 c N 1.056 119.946 118.600 0.484 0.000 2.507 122 c HA 0.914 5.457 4.570 -0.044 0.000 0.319 122 c C 1.108 175.264 174.090 0.110 0.000 1.208 122 c CA -0.035 56.513 56.329 0.364 0.000 1.619 122 c CB 1.241 43.930 42.510 0.299 0.000 2.230 122 c HN 1.184 nan 8.230 nan 0.000 0.492 123 G N 1.630 110.373 108.800 -0.095 0.000 2.938 123 G HA2 0.607 4.540 3.960 -0.044 0.000 0.258 123 G HA3 0.607 4.540 3.960 -0.044 0.000 0.258 123 G C -1.838 172.933 174.900 -0.216 0.000 1.356 123 G CA -0.577 44.247 45.100 -0.459 0.000 1.052 123 G HN 0.430 nan 8.290 nan 0.000 0.550 124 P HA 0.007 nan 4.420 nan 0.000 0.226 124 P C 0.791 178.057 177.300 -0.057 0.000 1.153 124 P CA 1.243 64.288 63.100 -0.092 0.000 0.777 124 P CB 0.220 31.879 31.700 -0.068 0.000 0.794 125 K N -2.017 118.341 120.400 -0.071 0.000 2.464 125 K HA 0.296 4.590 4.320 -0.044 0.000 0.206 125 K C 0.737 177.353 176.600 0.027 0.000 1.186 125 K CA -0.232 56.048 56.287 -0.013 0.000 0.990 125 K CB 0.937 33.433 32.500 -0.006 0.000 1.003 125 K HN -0.074 nan 8.250 nan 0.000 0.562 126 E N 0.477 120.711 120.200 0.056 0.000 2.356 126 E HA 0.349 4.672 4.350 -0.044 0.000 0.275 126 E C -1.537 175.183 176.600 0.200 0.000 0.904 126 E CA -1.003 55.469 56.400 0.120 0.000 0.757 126 E CB 2.296 32.092 29.700 0.159 0.000 1.232 126 E HN 0.209 nan 8.360 nan 0.000 0.442 127 c N 2.979 121.676 118.600 0.163 0.000 2.329 127 c HA 0.488 5.032 4.570 -0.044 0.000 0.329 127 c C -0.255 173.874 174.090 0.066 0.000 1.275 127 c CA -0.689 55.756 56.329 0.194 0.000 1.726 127 c CB 0.473 43.079 42.510 0.160 0.000 2.291 127 c HN 0.538 nan 8.230 nan 0.000 0.514 128 K N 1.588 121.997 120.400 0.015 0.000 2.185 128 K HA 0.269 4.563 4.320 -0.044 0.000 0.269 128 K C -0.335 176.007 176.600 -0.429 0.000 0.987 128 K CA -0.243 55.806 56.287 -0.397 0.000 0.865 128 K CB 0.904 32.836 32.500 -0.947 0.000 1.090 128 K HN 0.812 nan 8.250 nan 0.000 0.450 129 H N 4.383 123.111 119.070 -0.570 0.000 2.820 129 H HA 0.166 4.694 4.556 -0.047 0.000 0.278 129 H C -0.953 173.969 175.328 -0.677 0.000 1.142 129 H CA -0.709 55.048 56.048 -0.485 0.000 1.346 129 H CB 0.179 29.766 29.762 -0.292 0.000 1.438 129 H HN 0.347 nan 8.280 nan 0.000 0.473 130 F N 3.063 122.668 119.950 -0.575 0.000 2.377 130 F HA 0.563 5.070 4.527 -0.033 0.000 0.328 130 F C 0.408 175.767 175.800 -0.736 0.000 1.094 130 F CA -0.164 57.350 58.000 -0.811 0.000 1.093 130 F CB 1.649 39.764 39.000 -1.475 0.000 1.214 130 F HN 0.584 nan 8.300 nan 0.000 0.518 131 A N 1.908 124.540 122.820 -0.312 0.000 2.610 131 A HA 0.751 5.045 4.320 -0.044 0.000 0.291 131 A C -1.792 175.746 177.584 -0.076 0.000 1.086 131 A CA -0.826 51.101 52.037 -0.184 0.000 0.677 131 A CB 1.170 20.023 19.000 -0.246 0.000 1.278 131 A HN 0.674 nan 8.150 nan 0.000 0.414 132 L N 1.544 122.760 121.223 -0.012 0.000 2.257 132 L HA 0.474 4.787 4.340 -0.044 0.000 0.290 132 L C 0.566 177.384 176.870 -0.086 0.000 1.044 132 L CA -0.309 54.522 54.840 -0.015 0.000 0.810 132 L CB 1.388 43.475 42.059 0.048 0.000 1.193 132 L HN 0.769 nan 8.230 nan 0.000 0.425 133 T N 0.743 115.228 114.554 -0.115 0.000 2.909 133 T HA 0.190 4.514 4.350 -0.044 0.000 0.286 133 T C 0.933 175.599 174.700 -0.056 0.000 1.002 133 T CA -0.395 61.645 62.100 -0.101 0.000 1.074 133 T CB 0.537 69.291 68.868 -0.189 0.000 0.984 133 T HN 0.501 nan 8.240 nan 0.000 0.495 134 H N 3.499 122.672 119.070 0.172 0.000 2.547 134 H HA 0.039 4.568 4.556 -0.044 0.000 0.274 134 H C -0.044 175.465 175.328 0.303 0.000 1.024 134 H CA 0.209 56.397 56.048 0.234 0.000 1.155 134 H CB -0.343 29.549 29.762 0.217 0.000 1.344 134 H HN 0.826 nan 8.280 nan 0.000 0.598 135 Y N -0.535 119.897 120.300 0.220 0.000 3.689 135 Y HA -0.252 4.274 4.550 -0.040 0.000 0.221 135 Y C 0.029 176.018 175.900 0.149 0.000 1.247 135 Y CA 0.317 58.534 58.100 0.195 0.000 1.671 135 Y CB -1.381 37.153 38.460 0.122 0.000 1.521 135 Y HN 0.392 nan 8.280 nan 0.000 0.632 136 A N -0.354 122.650 122.820 0.308 0.000 2.556 136 A HA 1.006 5.300 4.320 -0.044 0.000 0.294 136 A C -0.712 177.024 177.584 0.253 0.000 1.091 136 A CA -0.144 52.082 52.037 0.315 0.000 0.704 136 A CB 1.414 20.646 19.000 0.387 0.000 1.300 136 A HN 1.096 nan 8.150 nan 0.000 0.406 137 A N 0.196 123.158 122.820 0.236 0.000 2.387 137 A HA 0.828 5.122 4.320 -0.044 0.000 0.303 137 A C -0.682 176.999 177.584 0.162 0.000 1.145 137 A CA -0.579 51.548 52.037 0.150 0.000 0.801 137 A CB 1.507 20.562 19.000 0.092 0.000 1.342 137 A HN 0.885 nan 8.150 nan 0.000 0.440 138 Q N 0.973 120.798 119.800 0.041 0.000 2.330 138 Q HA 0.476 4.789 4.340 -0.044 0.000 0.269 138 Q C -2.726 173.242 176.000 -0.053 0.000 1.022 138 Q CA -2.214 53.557 55.803 -0.053 0.000 0.796 138 Q CB 2.428 30.880 28.738 -0.477 0.000 1.271 138 Q HN 0.538 nan 8.270 nan 0.000 0.450 139 P HA 0.329 nan 4.420 nan 0.000 0.272 139 P C -0.501 176.828 177.300 0.049 0.000 1.223 139 P CA 0.194 63.334 63.100 0.066 0.000 0.784 139 P CB 1.229 32.949 31.700 0.034 0.000 0.923 140 G N -0.488 108.286 108.800 -0.044 0.000 2.495 140 G HA2 0.464 4.397 3.960 -0.044 0.000 0.294 140 G HA3 0.464 4.397 3.960 -0.044 0.000 0.294 140 G C -0.097 174.438 174.900 -0.608 0.000 1.397 140 G CA -0.174 44.806 45.100 -0.201 0.000 0.790 140 G HN 0.459 nan 8.290 nan 0.000 0.486 141 G N -1.473 106.992 108.800 -0.559 0.000 3.277 141 G HA2 0.354 4.288 3.960 -0.044 0.000 0.243 141 G HA3 0.354 4.288 3.960 -0.044 0.000 0.243 141 G C -0.152 174.286 174.900 -0.770 0.000 1.107 141 G CA 0.171 44.834 45.100 -0.727 0.000 0.771 141 G HN 0.345 nan 8.290 nan 0.000 0.544 142 Y N 0.353 120.547 120.300 -0.176 0.000 2.722 142 Y HA 0.359 4.882 4.550 -0.045 0.000 0.314 142 Y C 0.979 176.972 175.900 0.156 0.000 1.008 142 Y CA -1.619 56.483 58.100 0.003 0.000 1.294 142 Y CB 0.010 38.512 38.460 0.069 0.000 1.231 142 Y HN 0.116 nan 8.280 nan 0.000 0.558 143 Y N -0.873 119.520 120.300 0.156 0.000 2.263 143 Y HA -0.113 4.409 4.550 -0.046 0.000 0.292 143 Y C 1.264 177.221 175.900 0.095 0.000 1.130 143 Y CA -0.193 58.000 58.100 0.154 0.000 1.179 143 Y CB -0.633 37.930 38.460 0.172 0.000 0.998 143 Y HN 0.193 nan 8.280 nan 0.000 0.532 144 N N 0.559 119.394 118.700 0.224 0.000 2.411 144 N HA 0.195 4.908 4.740 -0.044 0.000 0.265 144 N C 1.070 176.628 175.510 0.080 0.000 1.266 144 N CA 1.502 54.626 53.050 0.123 0.000 0.889 144 N CB 0.203 38.745 38.487 0.092 0.000 1.069 144 N HN 0.544 nan 8.380 nan 0.000 0.476 145 G N 1.711 110.517 108.800 0.010 0.000 2.176 145 G HA2 -0.315 3.619 3.960 -0.044 0.000 0.232 145 G HA3 -0.315 3.619 3.960 -0.044 0.000 0.232 145 G C 0.950 175.705 174.900 -0.242 0.000 0.986 145 G CA 0.686 45.752 45.100 -0.056 0.000 0.643 145 G HN 0.765 nan 8.290 nan 0.000 0.522 146 T N -1.576 112.815 114.554 -0.271 0.000 3.035 146 T HA 0.123 4.446 4.350 -0.044 0.000 0.268 146 T C 2.020 176.551 174.700 -0.282 0.000 1.109 146 T CA 1.328 63.090 62.100 -0.562 0.000 1.119 146 T CB -0.162 68.649 68.868 -0.094 0.000 0.900 146 T HN 0.446 nan 8.240 nan 0.000 0.503 147 R N 1.115 121.475 120.500 -0.234 0.000 2.148 147 R HA 0.155 4.469 4.340 -0.044 0.000 0.223 147 R C 1.670 177.874 176.300 -0.160 0.000 1.088 147 R CA 0.568 56.433 56.100 -0.391 0.000 0.985 147 R CB -0.537 29.502 30.300 -0.434 0.000 0.880 147 R HN 0.536 nan 8.270 nan 0.000 0.451 148 G N 0.149 108.898 108.800 -0.084 0.000 2.667 148 G HA2 -0.055 3.879 3.960 -0.044 0.000 0.250 148 G HA3 -0.055 3.879 3.960 -0.044 0.000 0.250 148 G C -0.135 174.867 174.900 0.170 0.000 1.212 148 G CA -0.368 44.742 45.100 0.016 0.000 0.874 148 G HN 0.038 nan 8.290 nan 0.000 0.561 149 D N -0.661 119.814 120.400 0.123 0.000 2.615 149 D HA 0.059 4.672 4.640 -0.044 0.000 0.259 149 D C 0.962 177.324 176.300 0.103 0.000 0.999 149 D CA 0.436 54.529 54.000 0.156 0.000 0.938 149 D CB 0.397 41.255 40.800 0.097 0.000 1.121 149 D HN 0.285 nan 8.370 nan 0.000 0.487 150 R N 1.393 121.818 120.500 -0.126 0.000 2.254 150 R HA 0.447 4.761 4.340 -0.044 0.000 0.318 150 R C -0.330 175.918 176.300 -0.088 0.000 1.031 150 R CA -0.283 55.585 56.100 -0.387 0.000 0.905 150 R CB 0.912 30.620 30.300 -0.986 0.000 1.050 150 R HN 0.188 nan 8.270 nan 0.000 0.456 151 N N -0.075 118.692 118.700 0.112 0.000 3.179 151 N HA 0.106 4.820 4.740 -0.044 0.000 0.250 151 N C -0.709 174.960 175.510 0.265 0.000 1.507 151 N CA -1.037 52.113 53.050 0.166 0.000 0.883 151 N CB 0.860 39.458 38.487 0.184 0.000 1.435 151 N HN 0.183 nan 8.380 nan 0.000 0.532 152 K N -0.419 120.096 120.400 0.191 0.000 2.459 152 K HA 0.322 4.615 4.320 -0.044 0.000 0.193 152 K C 0.729 177.433 176.600 0.173 0.000 1.030 152 K CA 0.481 56.868 56.287 0.167 0.000 1.026 152 K CB -0.194 32.368 32.500 0.103 0.000 0.809 152 K HN 0.406 nan 8.250 nan 0.000 0.504 153 L N -0.007 121.345 121.223 0.215 0.000 2.416 153 L HA 0.098 4.411 4.340 -0.044 0.000 0.216 153 L C 0.877 178.051 176.870 0.505 0.000 1.098 153 L CA -0.194 54.816 54.840 0.283 0.000 0.840 153 L CB 0.119 42.298 42.059 0.199 0.000 0.981 153 L HN -0.026 nan 8.230 nan 0.000 0.462 154 R N 0.191 120.911 120.500 0.366 0.000 2.522 154 R HA 0.096 4.410 4.340 -0.044 0.000 0.284 154 R C -1.025 175.430 176.300 0.259 0.000 1.032 154 R CA 0.490 56.764 56.100 0.290 0.000 1.049 154 R CB 0.060 30.492 30.300 0.221 0.000 0.956 154 R HN 0.056 nan 8.270 nan 0.000 0.422 155 H N 1.966 121.115 119.070 0.132 0.000 2.768 155 H HA 0.299 4.829 4.556 -0.043 0.000 0.371 155 H C -1.198 174.123 175.328 -0.012 0.000 1.151 155 H CA -0.872 55.239 56.048 0.106 0.000 1.165 155 H CB 1.423 31.314 29.762 0.215 0.000 1.722 155 H HN 0.385 nan 8.280 nan 0.000 0.543 156 L N 4.137 125.424 121.223 0.107 0.000 2.418 156 L HA 0.291 4.604 4.340 -0.044 0.000 0.274 156 L C -0.700 176.188 176.870 0.031 0.000 1.135 156 L CA 0.039 54.934 54.840 0.091 0.000 0.870 156 L CB -0.807 41.336 42.059 0.140 0.000 1.154 156 L HN 0.586 nan 8.230 nan 0.000 0.462 157 I N 2.288 122.789 120.570 -0.115 0.000 3.023 157 I HA 0.966 5.110 4.170 -0.044 0.000 0.312 157 I C -0.305 175.674 176.117 -0.228 0.000 1.056 157 I CA -0.397 60.710 61.300 -0.322 0.000 1.033 157 I CB 2.180 39.756 38.000 -0.707 0.000 1.233 157 I HN 0.637 nan 8.210 nan 0.000 0.462 158 S N 1.722 117.184 115.700 -0.395 0.000 2.547 158 S HA 0.865 5.308 4.470 -0.044 0.000 0.270 158 S C -0.803 173.511 174.600 -0.478 0.000 1.150 158 S CA -0.347 57.511 58.200 -0.571 0.000 0.850 158 S CB 1.306 63.970 63.200 -0.893 0.000 1.118 158 S HN 1.623 nan 8.310 nan 0.000 0.461 159 V N -0.873 118.767 119.914 -0.457 0.000 3.074 159 V HA 0.682 4.776 4.120 -0.044 0.000 0.314 159 V C -0.049 175.873 176.094 -0.285 0.000 1.117 159 V CA -1.348 60.766 62.300 -0.309 0.000 1.014 159 V CB 1.483 33.176 31.823 -0.216 0.000 1.057 159 V HN 1.206 nan 8.190 nan 0.000 0.438 160 K N 1.718 122.001 120.400 -0.196 0.000 2.491 160 K HA 0.117 4.411 4.320 -0.044 0.000 0.279 160 K C -0.270 176.276 176.600 -0.090 0.000 1.026 160 K CA -0.417 55.790 56.287 -0.133 0.000 1.070 160 K CB 0.352 32.803 32.500 -0.082 0.000 0.887 160 K HN 0.732 nan 8.250 nan 0.000 0.481 161 L N 5.172 126.353 121.223 -0.070 0.000 2.628 161 L HA 0.028 4.341 4.340 -0.044 0.000 0.274 161 L C 1.090 177.947 176.870 -0.021 0.000 1.209 161 L CA 2.215 57.029 54.840 -0.043 0.000 0.930 161 L CB 0.150 42.184 42.059 -0.041 0.000 1.183 161 L HN 0.997 nan 8.230 nan 0.000 0.492 162 G N 3.047 111.841 108.800 -0.010 0.000 2.352 162 G HA2 -0.173 3.761 3.960 -0.044 0.000 0.204 162 G HA3 -0.173 3.761 3.960 -0.044 0.000 0.204 162 G C 0.180 175.079 174.900 -0.001 0.000 1.004 162 G CA -0.281 44.819 45.100 -0.001 0.000 0.648 162 G HN 0.521 nan 8.290 nan 0.000 0.491 163 K N 1.365 121.755 120.400 -0.016 0.000 2.174 163 K HA 0.520 4.814 4.320 -0.044 0.000 0.275 163 K C 0.519 177.110 176.600 -0.016 0.000 1.015 163 K CA -0.670 55.597 56.287 -0.033 0.000 0.933 163 K CB 1.423 33.883 32.500 -0.067 0.000 1.025 163 K HN 0.203 nan 8.250 nan 0.000 0.463 164 I N 4.839 125.392 120.570 -0.028 0.000 2.533 164 I HA 0.043 4.187 4.170 -0.044 0.000 0.284 164 I C -1.804 174.269 176.117 -0.073 0.000 1.109 164 I CA -2.435 58.857 61.300 -0.014 0.000 1.412 164 I CB 0.296 38.286 38.000 -0.017 0.000 1.396 164 I HN 0.169 nan 8.210 nan 0.000 0.543 165 P HA 0.090 nan 4.420 nan 0.000 0.252 165 P C 0.013 177.218 177.300 -0.159 0.000 1.727 165 P CA -0.116 62.882 63.100 -0.171 0.000 1.134 165 P CB -0.410 31.140 31.700 -0.251 0.000 1.876 166 T N -1.994 112.481 114.554 -0.132 0.000 2.910 166 T HA 0.249 4.572 4.350 -0.044 0.000 0.279 166 T C 1.489 176.139 174.700 -0.083 0.000 0.989 166 T CA -0.678 61.358 62.100 -0.107 0.000 0.968 166 T CB 0.258 69.068 68.868 -0.097 0.000 1.135 166 T HN -0.087 nan 8.240 nan 0.000 0.562 167 V N 1.062 120.950 119.914 -0.043 0.000 2.282 167 V HA -0.171 3.923 4.120 -0.044 0.000 0.249 167 V C 2.699 178.794 176.094 0.002 0.000 1.057 167 V CA 2.219 64.522 62.300 0.006 0.000 1.032 167 V CB -0.989 30.839 31.823 0.007 0.000 0.645 167 V HN 0.909 nan 8.190 nan 0.000 0.447 168 E N -0.524 119.654 120.200 -0.036 0.000 2.190 168 E HA -0.076 4.247 4.350 -0.044 0.000 0.191 168 E C 2.010 178.574 176.600 -0.060 0.000 0.978 168 E CA 0.523 56.896 56.400 -0.045 0.000 0.839 168 E CB -0.134 29.534 29.700 -0.053 0.000 0.787 168 E HN 0.511 nan 8.360 nan 0.000 0.473 169 N N 0.654 119.307 118.700 -0.079 0.000 2.270 169 N HA -0.024 4.690 4.740 -0.044 0.000 0.181 169 N C 0.361 175.796 175.510 -0.125 0.000 1.016 169 N CA 0.472 53.462 53.050 -0.100 0.000 0.870 169 N CB 0.111 38.532 38.487 -0.111 0.000 0.979 169 N HN -0.096 nan 8.380 nan 0.000 0.431 170 S N 0.189 115.811 115.700 -0.129 0.000 2.603 170 S HA 0.347 4.790 4.470 -0.044 0.000 0.268 170 S C 0.180 174.695 174.600 -0.142 0.000 1.317 170 S CA -0.508 57.570 58.200 -0.203 0.000 1.012 170 S CB 1.483 64.501 63.200 -0.302 0.000 0.926 170 S HN 0.159 nan 8.310 nan 0.000 0.539 171 I N 1.409 121.819 120.570 -0.267 0.000 2.509 171 I HA 0.483 4.626 4.170 -0.044 0.000 0.293 171 I C -1.584 174.312 176.117 -0.368 0.000 1.020 171 I CA -0.967 60.183 61.300 -0.249 0.000 1.088 171 I CB 0.886 38.663 38.000 -0.372 0.000 1.267 171 I HN 0.509 nan 8.210 nan 0.000 0.430 172 F N 6.534 126.242 119.950 -0.403 0.000 2.391 172 F HA 0.349 4.843 4.527 -0.055 0.000 0.359 172 F C 1.221 176.864 175.800 -0.262 0.000 1.122 172 F CA -0.478 57.347 58.000 -0.292 0.000 1.120 172 F CB 0.766 39.638 39.000 -0.212 0.000 1.142 172 F HN 0.560 nan 8.300 nan 0.000 0.483 173 H N 3.722 122.813 119.070 0.035 0.000 2.355 173 H HA 0.181 4.712 4.556 -0.040 0.000 0.303 173 H C 0.449 175.841 175.328 0.106 0.000 1.061 173 H CA 1.355 57.351 56.048 -0.086 0.000 1.368 173 H CB 0.497 30.079 29.762 -0.299 0.000 1.412 173 H HN 0.597 nan 8.280 nan 0.000 0.523 174 M N -1.930 117.863 119.600 0.322 0.000 2.853 174 M HA 0.542 4.996 4.480 -0.044 0.000 0.273 174 M C -1.667 174.647 176.300 0.024 0.000 1.128 174 M CA -0.924 54.549 55.300 0.287 0.000 0.814 174 M CB 1.989 34.786 32.600 0.328 0.000 1.667 174 M HN -0.094 nan 8.290 nan 0.000 0.519 175 A N 1.580 124.221 122.820 -0.299 0.000 2.492 175 A HA 0.739 5.032 4.320 -0.044 0.000 0.254 175 A C -0.019 177.366 177.584 -0.331 0.000 1.091 175 A CA 0.451 52.071 52.037 -0.696 0.000 0.768 175 A CB -0.657 18.052 19.000 -0.485 0.000 1.028 175 A HN 1.740 nan 8.150 nan 0.000 0.498 176 A N 3.029 125.688 122.820 -0.268 0.000 2.540 176 A HA 0.598 4.892 4.320 -0.044 0.000 0.297 176 A C -0.152 177.368 177.584 -0.107 0.000 1.056 176 A CA -0.422 51.461 52.037 -0.257 0.000 0.700 176 A CB 0.630 19.546 19.000 -0.141 0.000 1.280 176 A HN 1.467 nan 8.150 nan 0.000 0.398 177 W N 1.415 122.720 121.300 0.010 0.000 2.991 177 W HA 0.544 5.177 4.660 -0.044 0.000 0.391 177 W C -0.056 176.489 176.519 0.043 0.000 1.054 177 W CA 0.221 57.579 57.345 0.022 0.000 1.856 177 W CB 0.192 29.673 29.460 0.034 0.000 1.132 177 W HN 0.824 nan 8.180 nan 0.000 0.601 178 S N 0.632 116.402 115.700 0.117 0.000 2.592 178 S HA 0.647 5.091 4.470 -0.044 0.000 0.275 178 S C -0.568 174.030 174.600 -0.002 0.000 1.169 178 S CA -0.045 58.242 58.200 0.145 0.000 0.958 178 S CB 1.050 64.376 63.200 0.210 0.000 1.095 178 S HN 0.295 nan 8.310 nan 0.000 0.471 179 G N 1.412 110.242 108.800 0.050 0.000 2.730 179 G HA2 0.835 4.768 3.960 -0.044 0.000 0.289 179 G HA3 0.835 4.768 3.960 -0.044 0.000 0.289 179 G C -1.068 173.755 174.900 -0.127 0.000 1.341 179 G CA -0.545 44.567 45.100 0.020 0.000 0.932 179 G HN 1.018 nan 8.290 nan 0.000 0.481 180 S N -2.132 113.471 115.700 -0.162 0.000 2.615 180 S HA 0.851 5.294 4.470 -0.044 0.000 0.268 180 S C -1.267 173.203 174.600 -0.217 0.000 1.146 180 S CA 0.382 58.316 58.200 -0.444 0.000 0.818 180 S CB 1.350 64.341 63.200 -0.349 0.000 1.111 180 S HN 2.316 nan 8.310 nan 0.000 0.465 181 A N 0.545 123.213 122.820 -0.253 0.000 2.597 181 A HA 0.810 5.103 4.320 -0.044 0.000 0.292 181 A C -1.071 176.527 177.584 0.024 0.000 1.057 181 A CA -0.147 51.776 52.037 -0.189 0.000 0.674 181 A CB 0.429 19.014 19.000 -0.691 0.000 1.278 181 A HN 2.246 nan 8.150 nan 0.000 0.416 182 c N -0.491 118.184 118.600 0.126 0.000 3.283 182 c HA 0.765 5.308 4.570 -0.044 0.000 0.359 182 c C -0.845 173.248 174.090 0.005 0.000 1.160 182 c CA -0.762 55.661 56.329 0.157 0.000 1.232 182 c CB 0.291 42.847 42.510 0.078 0.000 1.571 182 c HN 1.326 nan 8.230 nan 0.000 0.522 183 H N 1.036 119.901 119.070 -0.340 0.000 2.458 183 H HA 0.556 5.085 4.556 -0.044 0.000 0.330 183 H C 0.539 175.710 175.328 -0.262 0.000 1.111 183 H CA 0.421 56.090 56.048 -0.632 0.000 1.245 183 H CB 1.393 30.444 29.762 -1.186 0.000 1.456 183 H HN 0.835 nan 8.280 nan 0.000 0.488 184 D N 2.312 122.491 120.400 -0.368 0.000 2.368 184 D HA 0.165 4.779 4.640 -0.044 0.000 0.218 184 D C 1.472 177.830 176.300 0.096 0.000 1.112 184 D CA 0.445 54.414 54.000 -0.052 0.000 0.834 184 D CB 0.333 41.164 40.800 0.053 0.000 0.953 184 D HN 0.833 nan 8.370 nan 0.000 0.505 185 G N 0.591 109.446 108.800 0.092 0.000 2.279 185 G HA2 -0.332 3.602 3.960 -0.044 0.000 0.223 185 G HA3 -0.332 3.602 3.960 -0.044 0.000 0.223 185 G C 1.175 176.102 174.900 0.045 0.000 1.015 185 G CA 0.314 45.497 45.100 0.139 0.000 0.621 185 G HN 0.415 nan 8.290 nan 0.000 0.506 186 K N -0.395 119.926 120.400 -0.132 0.000 2.403 186 K HA 0.416 4.709 4.320 -0.044 0.000 0.199 186 K C 0.424 176.858 176.600 -0.277 0.000 1.199 186 K CA 0.752 56.938 56.287 -0.168 0.000 0.924 186 K CB 0.939 33.306 32.500 -0.223 0.000 1.137 186 K HN 0.259 nan 8.250 nan 0.000 0.510 187 E N -0.714 119.084 120.200 -0.670 0.000 2.388 187 E HA 0.177 4.501 4.350 -0.044 0.000 0.280 187 E C -1.970 174.037 176.600 -0.988 0.000 1.019 187 E CA -0.655 55.317 56.400 -0.714 0.000 0.806 187 E CB 0.578 29.826 29.700 -0.753 0.000 1.246 187 E HN -0.009 nan 8.360 nan 0.000 0.443 188 W N 1.831 122.806 121.300 -0.541 0.000 2.253 188 W HA 0.360 4.997 4.660 -0.037 0.000 0.322 188 W C 0.149 176.235 176.519 -0.722 0.000 1.342 188 W CA 0.037 57.062 57.345 -0.533 0.000 1.218 188 W CB 1.221 30.369 29.460 -0.521 0.000 1.205 188 W HN 0.177 nan 8.180 nan 0.000 0.551 189 T N 4.061 118.453 114.554 -0.269 0.000 2.767 189 T HA 0.333 4.657 4.350 -0.044 0.000 0.284 189 T C -1.116 173.382 174.700 -0.336 0.000 0.973 189 T CA -0.410 61.589 62.100 -0.169 0.000 0.996 189 T CB 0.269 69.158 68.868 0.036 0.000 0.927 189 T HN 0.036 nan 8.240 nan 0.000 0.456 190 Y N 2.231 122.545 120.300 0.023 0.000 2.352 190 Y HA 0.660 5.184 4.550 -0.044 0.000 0.339 190 Y C -0.009 175.856 175.900 -0.058 0.000 0.992 190 Y CA -1.329 56.719 58.100 -0.087 0.000 1.100 190 Y CB 1.010 39.377 38.460 -0.155 0.000 1.192 190 Y HN 0.473 nan 8.280 nan 0.000 0.458 191 I N 2.181 122.785 120.570 0.057 0.000 2.465 191 I HA 0.731 4.874 4.170 -0.044 0.000 0.291 191 I C -0.049 176.061 176.117 -0.011 0.000 1.014 191 I CA -0.337 60.963 61.300 -0.000 0.000 1.093 191 I CB 2.229 40.189 38.000 -0.066 0.000 1.267 191 I HN 0.778 nan 8.210 nan 0.000 0.431 192 G N 5.372 114.151 108.800 -0.034 0.000 2.733 192 G HA2 0.600 4.533 3.960 -0.044 0.000 0.289 192 G HA3 0.600 4.533 3.960 -0.044 0.000 0.289 192 G C -1.532 173.242 174.900 -0.210 0.000 1.473 192 G CA -0.397 44.648 45.100 -0.091 0.000 1.123 192 G HN 0.305 nan 8.290 nan 0.000 0.544 193 V N 3.404 123.096 119.914 -0.371 0.000 2.435 193 V HA 0.672 4.766 4.120 -0.044 0.000 0.290 193 V C -0.430 174.957 176.094 -1.179 0.000 1.030 193 V CA -0.569 61.359 62.300 -0.621 0.000 0.881 193 V CB 1.342 32.795 31.823 -0.617 0.000 0.983 193 V HN 0.958 nan 8.190 nan 0.000 0.445 194 D N 2.651 122.491 120.400 -0.933 0.000 2.798 194 D HA 0.788 5.401 4.640 -0.044 0.000 0.308 194 D C 0.013 176.190 176.300 -0.206 0.000 1.187 194 D CA 0.083 53.510 54.000 -0.955 0.000 1.033 194 D CB 1.748 42.264 40.800 -0.474 0.000 1.445 194 D HN 1.166 nan 8.370 nan 0.000 0.550 195 G N -0.759 108.161 108.800 0.200 0.000 2.434 195 G HA2 0.139 4.072 3.960 -0.044 0.000 0.671 195 G HA3 0.139 4.072 3.960 -0.044 0.000 0.671 195 G C -2.980 172.146 174.900 0.376 0.000 1.280 195 G CA -0.479 44.764 45.100 0.240 0.000 0.975 195 G HN 0.670 nan 8.290 nan 0.000 0.510 196 P HA 0.320 nan 4.420 nan 0.000 0.276 196 P C 0.832 178.221 177.300 0.149 0.000 1.244 196 P CA -0.155 63.036 63.100 0.153 0.000 0.801 196 P CB 1.134 32.889 31.700 0.092 0.000 1.006 197 E N 1.201 121.429 120.200 0.047 0.000 2.108 197 E HA -0.278 4.046 4.350 -0.044 0.000 0.203 197 E C 1.493 178.118 176.600 0.041 0.000 1.022 197 E CA 2.291 58.692 56.400 0.002 0.000 0.823 197 E CB -0.330 29.342 29.700 -0.046 0.000 0.744 197 E HN 0.667 nan 8.360 nan 0.000 0.456 198 N N -0.667 118.056 118.700 0.038 0.000 2.463 198 N HA -0.096 4.617 4.740 -0.044 0.000 0.181 198 N C 0.699 176.238 175.510 0.048 0.000 1.078 198 N CA 0.454 53.523 53.050 0.032 0.000 0.902 198 N CB 0.293 38.793 38.487 0.022 0.000 0.970 198 N HN -0.084 nan 8.380 nan 0.000 0.451 199 N N 0.167 118.913 118.700 0.078 0.000 2.620 199 N HA 0.265 4.979 4.740 -0.044 0.000 0.277 199 N C -1.240 174.344 175.510 0.123 0.000 1.726 199 N CA -0.311 52.792 53.050 0.088 0.000 0.840 199 N CB 0.761 39.292 38.487 0.074 0.000 1.379 199 N HN 0.371 nan 8.380 nan 0.000 0.506 200 A N 0.310 123.223 122.820 0.154 0.000 2.366 200 A HA 0.574 4.868 4.320 -0.044 0.000 0.250 200 A C -0.463 177.159 177.584 0.064 0.000 1.099 200 A CA -0.057 52.091 52.037 0.184 0.000 0.794 200 A CB 0.373 19.590 19.000 0.362 0.000 1.056 200 A HN 0.435 nan 8.150 nan 0.000 0.499 201 L N 0.130 121.331 121.223 -0.038 0.000 2.438 201 L HA 0.579 4.893 4.340 -0.044 0.000 0.270 201 L C -0.903 175.872 176.870 -0.159 0.000 0.972 201 L CA -0.302 54.472 54.840 -0.110 0.000 0.831 201 L CB 1.778 43.764 42.059 -0.121 0.000 1.273 201 L HN 0.725 nan 8.230 nan 0.000 0.405 202 L N 4.804 125.964 121.223 -0.104 0.000 2.292 202 L HA 0.529 4.842 4.340 -0.044 0.000 0.284 202 L C -0.768 176.061 176.870 -0.069 0.000 1.065 202 L CA -0.146 54.640 54.840 -0.090 0.000 0.806 202 L CB 0.519 42.569 42.059 -0.015 0.000 1.175 202 L HN 0.635 nan 8.230 nan 0.000 0.431 203 K N 6.267 126.635 120.400 -0.054 0.000 2.270 203 K HA 0.578 4.871 4.320 -0.044 0.000 0.255 203 K C -1.273 175.363 176.600 0.060 0.000 0.936 203 K CA -0.585 55.711 56.287 0.015 0.000 0.809 203 K CB 2.344 34.868 32.500 0.040 0.000 1.131 203 K HN 0.518 nan 8.250 nan 0.000 0.427 204 I N 2.263 122.889 120.570 0.093 0.000 2.404 204 I HA 0.328 4.472 4.170 -0.044 0.000 0.293 204 I C -0.440 175.761 176.117 0.140 0.000 0.992 204 I CA -0.814 60.542 61.300 0.094 0.000 1.149 204 I CB 1.728 39.757 38.000 0.048 0.000 1.315 204 I HN 0.402 nan 8.210 nan 0.000 0.446 205 K N 5.471 125.953 120.400 0.136 0.000 2.292 205 K HA 0.382 4.676 4.320 -0.044 0.000 0.257 205 K C -1.785 174.936 176.600 0.202 0.000 0.940 205 K CA -0.620 55.718 56.287 0.085 0.000 0.811 205 K CB 1.567 34.072 32.500 0.008 0.000 1.120 205 K HN 0.475 nan 8.250 nan 0.000 0.428 206 Y N 4.440 124.754 120.300 0.023 0.000 2.388 206 Y HA 0.329 4.855 4.550 -0.040 0.000 0.328 206 Y C 0.608 176.553 175.900 0.074 0.000 0.963 206 Y CA 0.682 58.793 58.100 0.018 0.000 1.240 206 Y CB 1.041 39.502 38.460 0.001 0.000 1.118 206 Y HN 0.996 nan 8.280 nan 0.000 0.484 207 G N 4.779 113.493 108.800 -0.142 0.000 2.620 207 G HA2 -0.358 3.575 3.960 -0.044 0.000 0.315 207 G HA3 -0.358 3.575 3.960 -0.044 0.000 0.315 207 G C 0.935 175.942 174.900 0.178 0.000 1.179 207 G CA 0.870 46.004 45.100 0.056 0.000 0.971 207 G HN 0.523 nan 8.290 nan 0.000 0.544 208 E N 1.404 121.648 120.200 0.074 0.000 2.364 208 E HA 0.423 4.746 4.350 -0.044 0.000 0.196 208 E C 1.523 178.085 176.600 -0.065 0.000 0.990 208 E CA 0.775 57.187 56.400 0.021 0.000 0.886 208 E CB 0.088 29.814 29.700 0.043 0.000 0.866 208 E HN 0.926 nan 8.360 nan 0.000 0.493 209 A N 1.207 124.023 122.820 -0.007 0.000 2.366 209 A HA 0.353 4.647 4.320 -0.044 0.000 0.272 209 A C -0.833 176.717 177.584 -0.056 0.000 1.135 209 A CA -0.339 51.711 52.037 0.021 0.000 0.804 209 A CB -0.164 18.902 19.000 0.111 0.000 1.064 209 A HN -0.012 nan 8.150 nan 0.000 0.499 210 Y N 1.667 122.040 120.300 0.121 0.000 2.402 210 Y HA 0.289 4.813 4.550 -0.044 0.000 0.333 210 Y C 1.735 177.688 175.900 0.089 0.000 1.076 210 Y CA 0.804 58.966 58.100 0.104 0.000 1.299 210 Y CB 1.118 39.622 38.460 0.073 0.000 1.197 210 Y HN 0.815 nan 8.280 nan 0.000 0.517 211 T N -2.736 111.931 114.554 0.190 0.000 3.028 211 T HA 0.216 4.539 4.350 -0.044 0.000 0.250 211 T C -0.062 174.688 174.700 0.082 0.000 0.979 211 T CA 0.142 62.313 62.100 0.118 0.000 1.004 211 T CB 0.530 69.450 68.868 0.086 0.000 1.120 211 T HN 0.460 nan 8.240 nan 0.000 0.482 212 D N 0.762 121.211 120.400 0.082 0.000 2.615 212 D HA 0.559 5.173 4.640 -0.044 0.000 0.267 212 D C -1.204 175.126 176.300 0.050 0.000 1.236 212 D CA -0.077 53.957 54.000 0.056 0.000 0.839 212 D CB 2.469 43.288 40.800 0.033 0.000 1.380 212 D HN 0.404 nan 8.370 nan 0.000 0.433 213 T N -1.926 112.644 114.554 0.026 0.000 2.901 213 T HA 0.676 5.000 4.350 -0.044 0.000 0.293 213 T C -1.291 173.417 174.700 0.014 0.000 1.084 213 T CA -0.667 61.416 62.100 -0.028 0.000 1.008 213 T CB 1.650 70.424 68.868 -0.157 0.000 1.170 213 T HN 0.336 nan 8.240 nan 0.000 0.509 214 Y N 0.222 120.414 120.300 -0.180 0.000 2.512 214 Y HA 0.522 5.045 4.550 -0.044 0.000 0.348 214 Y C -0.350 175.440 175.900 -0.182 0.000 0.990 214 Y CA -0.861 57.170 58.100 -0.114 0.000 1.033 214 Y CB 1.782 40.229 38.460 -0.022 0.000 1.259 214 Y HN 0.798 nan 8.280 nan 0.000 0.461 215 H N 1.918 120.778 119.070 -0.350 0.000 2.502 215 H HA 0.216 4.746 4.556 -0.043 0.000 0.338 215 H C -0.362 174.947 175.328 -0.030 0.000 1.155 215 H CA -0.550 55.410 56.048 -0.147 0.000 1.237 215 H CB 2.139 31.801 29.762 -0.167 0.000 1.534 215 H HN 0.598 nan 8.280 nan 0.000 0.523 216 S N 1.661 117.440 115.700 0.131 0.000 2.575 216 S HA -0.087 4.356 4.470 -0.044 0.000 0.295 216 S C 0.638 175.281 174.600 0.072 0.000 1.267 216 S CA 0.071 58.296 58.200 0.042 0.000 1.074 216 S CB -0.221 63.000 63.200 0.034 0.000 0.829 216 S HN 0.620 nan 8.310 nan 0.000 0.497 217 Y N 2.719 123.087 120.300 0.113 0.000 2.444 217 Y HA 0.657 5.181 4.550 -0.044 0.000 0.252 217 Y C 1.249 177.196 175.900 0.078 0.000 1.091 217 Y CA 0.084 58.241 58.100 0.095 0.000 1.276 217 Y CB -0.269 38.284 38.460 0.154 0.000 1.170 217 Y HN 0.591 nan 8.280 nan 0.000 0.517 218 A N 0.265 123.004 122.820 -0.134 0.000 2.508 218 A HA 0.269 4.563 4.320 -0.044 0.000 0.250 218 A C 0.407 177.966 177.584 -0.041 0.000 1.208 218 A CA 0.018 52.041 52.037 -0.024 0.000 0.960 218 A CB -0.667 18.308 19.000 -0.041 0.000 1.099 218 A HN 0.445 nan 8.150 nan 0.000 0.542 219 N N 0.094 118.761 118.700 -0.055 0.000 2.725 219 N HA -0.177 4.536 4.740 -0.044 0.000 0.249 219 N C -0.501 175.001 175.510 -0.014 0.000 1.103 219 N CA 1.084 54.125 53.050 -0.015 0.000 0.707 219 N CB -1.021 37.472 38.487 0.009 0.000 1.043 219 N HN 0.443 nan 8.380 nan 0.000 0.553 220 N N 0.784 119.462 118.700 -0.036 0.000 2.685 220 N HA 0.301 5.014 4.740 -0.044 0.000 0.252 220 N C -0.974 174.525 175.510 -0.019 0.000 1.261 220 N CA -0.452 52.585 53.050 -0.022 0.000 0.768 220 N CB 0.161 38.638 38.487 -0.017 0.000 1.304 220 N HN 0.271 nan 8.380 nan 0.000 0.536 221 I N 0.970 121.549 120.570 0.015 0.000 7.772 221 I HA -0.332 3.812 4.170 -0.044 0.000 0.126 221 I C -0.085 176.100 176.117 0.113 0.000 1.801 221 I CA 0.046 61.390 61.300 0.073 0.000 2.133 221 I CB -0.673 37.315 38.000 -0.021 0.000 3.629 221 I HN 0.363 nan 8.210 nan 0.000 0.198 222 L N 6.074 127.378 121.223 0.136 0.000 2.490 222 L HA 0.435 4.749 4.340 -0.044 0.000 0.274 222 L C 0.555 177.529 176.870 0.174 0.000 1.201 222 L CA 0.984 55.860 54.840 0.061 0.000 0.869 222 L CB 0.503 42.583 42.059 0.036 0.000 1.123 222 L HN 0.465 nan 8.230 nan 0.000 0.484 223 R N 2.107 122.664 120.500 0.094 0.000 2.799 223 R HA 0.703 5.016 4.340 -0.044 0.000 0.270 223 R C -0.932 175.385 176.300 0.030 0.000 1.010 223 R CA -0.401 55.776 56.100 0.129 0.000 0.916 223 R CB 2.092 32.463 30.300 0.119 0.000 1.228 223 R HN 0.786 nan 8.270 nan 0.000 0.469 224 T N -1.264 113.300 114.554 0.018 0.000 2.618 224 T HA 0.171 4.495 4.350 -0.044 0.000 0.286 224 T C 0.203 174.868 174.700 -0.059 0.000 1.027 224 T CA -0.394 61.670 62.100 -0.060 0.000 1.063 224 T CB 1.517 70.325 68.868 -0.101 0.000 1.440 224 T HN 0.564 nan 8.240 nan 0.000 0.505 225 Q N 0.124 119.848 119.800 -0.126 0.000 2.124 225 Q HA -0.043 4.271 4.340 -0.044 0.000 0.202 225 Q C -0.084 175.855 176.000 -0.101 0.000 0.977 225 Q CA 1.378 57.105 55.803 -0.128 0.000 0.850 225 Q CB 0.028 28.659 28.738 -0.177 0.000 0.901 225 Q HN 0.631 nan 8.270 nan 0.000 0.429 226 E N -0.186 119.922 120.200 -0.155 0.000 2.791 226 E HA -0.173 4.151 4.350 -0.044 0.000 0.271 226 E C -0.517 175.893 176.600 -0.318 0.000 1.044 226 E CA 1.124 57.464 56.400 -0.100 0.000 0.814 226 E CB -2.228 27.604 29.700 0.221 0.000 1.400 226 E HN 0.458 nan 8.360 nan 0.000 0.423 227 S N -2.436 112.854 115.700 -0.684 0.000 2.643 227 S HA 0.759 5.202 4.470 -0.044 0.000 0.270 227 S C -0.209 173.907 174.600 -0.807 0.000 1.166 227 S CA -0.623 57.154 58.200 -0.704 0.000 0.815 227 S CB 1.890 65.062 63.200 -0.048 0.000 1.139 227 S HN 0.649 nan 8.310 nan 0.000 0.472 228 A N 0.674 123.291 122.820 -0.338 0.000 2.540 228 A HA 0.454 4.748 4.320 -0.044 0.000 0.239 228 A C 0.999 178.543 177.584 -0.066 0.000 1.061 228 A CA -0.044 51.941 52.037 -0.088 0.000 0.758 228 A CB -1.479 17.660 19.000 0.232 0.000 0.991 228 A HN 1.630 nan 8.150 nan 0.000 0.502 229 c N 1.892 120.452 118.600 -0.067 0.000 2.560 229 c HA 0.592 5.135 4.570 -0.044 0.000 0.334 229 c C 0.263 174.380 174.090 0.045 0.000 1.404 229 c CA -1.309 55.006 56.329 -0.023 0.000 2.410 229 c CB 0.035 42.517 42.510 -0.046 0.000 2.268 229 c HN 0.793 nan 8.230 nan 0.000 0.673 230 N N -0.313 118.418 118.700 0.053 0.000 2.410 230 N HA 0.402 5.115 4.740 -0.044 0.000 0.287 230 N C -1.580 174.077 175.510 0.244 0.000 1.044 230 N CA -0.146 52.961 53.050 0.094 0.000 0.881 230 N CB 1.764 40.094 38.487 -0.262 0.000 1.405 230 N HN 0.741 nan 8.380 nan 0.000 0.490 231 c N 2.618 121.411 118.600 0.323 0.000 2.355 231 c HA 0.664 5.208 4.570 -0.044 0.000 0.332 231 c C 0.517 174.729 174.090 0.203 0.000 1.255 231 c CA -0.767 55.687 56.329 0.208 0.000 1.792 231 c CB -0.029 42.502 42.510 0.034 0.000 2.300 231 c HN 0.675 nan 8.230 nan 0.000 0.515 232 I N 1.902 122.518 120.570 0.077 0.000 2.548 232 I HA 0.542 4.685 4.170 -0.044 0.000 0.287 232 I C 0.765 176.664 176.117 -0.364 0.000 1.103 232 I CA 0.400 61.590 61.300 -0.182 0.000 1.049 232 I CB 1.309 39.313 38.000 0.007 0.000 1.232 232 I HN 0.943 nan 8.210 nan 0.000 0.429 233 G N 4.699 113.014 108.800 -0.808 0.000 2.321 233 G HA2 -0.148 3.785 3.960 -0.044 0.000 0.287 233 G HA3 -0.148 3.785 3.960 -0.044 0.000 0.287 233 G C 1.044 175.308 174.900 -1.060 0.000 1.018 233 G CA 0.696 45.361 45.100 -0.727 0.000 0.855 233 G HN 2.010 nan 8.290 nan 0.000 0.507 234 G N -1.492 106.679 108.800 -1.049 0.000 2.234 234 G HA2 -0.275 3.658 3.960 -0.044 0.000 0.235 234 G HA3 -0.275 3.658 3.960 -0.044 0.000 0.235 234 G C 0.172 174.596 174.900 -0.794 0.000 0.997 234 G CA 0.336 44.503 45.100 -1.555 0.000 0.623 234 G HN 1.052 nan 8.290 nan 0.000 0.514 235 N N 0.717 119.096 118.700 -0.535 0.000 2.419 235 N HA 0.480 5.193 4.740 -0.044 0.000 0.264 235 N C -0.347 174.976 175.510 -0.313 0.000 1.031 235 N CA 0.219 53.014 53.050 -0.425 0.000 0.951 235 N CB 1.234 39.504 38.487 -0.362 0.000 1.101 235 N HN 0.278 nan 8.380 nan 0.000 0.488 236 c N 3.165 121.554 118.600 -0.351 0.000 2.281 236 c HA 0.418 4.961 4.570 -0.044 0.000 0.325 236 c C -0.082 173.844 174.090 -0.275 0.000 1.282 236 c CA -0.878 55.345 56.329 -0.177 0.000 1.640 236 c CB -1.299 41.140 42.510 -0.119 0.000 2.288 236 c HN 0.563 nan 8.230 nan 0.000 0.507 237 Y N 2.732 123.007 120.300 -0.043 0.000 2.323 237 Y HA 0.673 5.197 4.550 -0.044 0.000 0.331 237 Y C 0.042 175.953 175.900 0.019 0.000 1.092 237 Y CA -0.664 57.433 58.100 -0.005 0.000 1.150 237 Y CB 1.042 39.492 38.460 -0.018 0.000 1.200 237 Y HN 0.560 nan 8.280 nan 0.000 0.472 238 L N 4.794 126.107 121.223 0.150 0.000 2.470 238 L HA 0.476 4.790 4.340 -0.044 0.000 0.268 238 L C -1.164 175.541 176.870 -0.275 0.000 0.964 238 L CA -0.813 54.003 54.840 -0.040 0.000 0.839 238 L CB 1.770 43.757 42.059 -0.120 0.000 1.276 238 L HN 0.713 nan 8.230 nan 0.000 0.403 239 M N 6.448 125.730 119.600 -0.531 0.000 2.185 239 M HA 0.461 4.914 4.480 -0.044 0.000 0.357 239 M C -0.916 175.097 176.300 -0.479 0.000 1.260 239 M CA -0.327 54.384 55.300 -0.981 0.000 1.124 239 M CB 0.599 32.663 32.600 -0.893 0.000 1.600 239 M HN 0.726 nan 8.290 nan 0.000 0.467 240 I N 1.435 121.761 120.570 -0.406 0.000 2.740 240 I HA 0.758 4.901 4.170 -0.044 0.000 0.303 240 I C -0.794 175.292 176.117 -0.052 0.000 1.044 240 I CA -0.513 60.684 61.300 -0.171 0.000 1.064 240 I CB 2.450 40.386 38.000 -0.107 0.000 1.249 240 I HN 0.616 nan 8.210 nan 0.000 0.433 241 T N 1.737 116.298 114.554 0.011 0.000 2.841 241 T HA 0.480 4.803 4.350 -0.044 0.000 0.296 241 T C -1.934 172.737 174.700 -0.048 0.000 1.166 241 T CA -0.270 61.865 62.100 0.058 0.000 1.007 241 T CB 1.831 70.691 68.868 -0.014 0.000 1.253 241 T HN 0.877 nan 8.240 nan 0.000 0.511 242 D N -0.530 119.789 120.400 -0.134 0.000 2.803 242 D HA 0.638 5.251 4.640 -0.044 0.000 0.218 242 D C -0.424 175.781 176.300 -0.158 0.000 1.245 242 D CA 0.723 54.545 54.000 -0.297 0.000 0.821 242 D CB 1.890 42.142 40.800 -0.914 0.000 1.626 242 D HN 1.106 nan 8.370 nan 0.000 0.487 243 G N 0.585 109.323 108.800 -0.104 0.000 2.351 243 G HA2 0.253 4.186 3.960 -0.044 0.000 0.353 243 G HA3 0.253 4.186 3.960 -0.044 0.000 0.353 243 G C -0.805 174.086 174.900 -0.016 0.000 1.358 243 G CA -0.253 44.820 45.100 -0.045 0.000 0.995 243 G HN 0.446 nan 8.290 nan 0.000 0.611 244 S N -0.382 115.331 115.700 0.022 0.000 2.558 244 S HA 0.413 4.857 4.470 -0.044 0.000 0.293 244 S C 1.869 176.530 174.600 0.101 0.000 1.292 244 S CA 1.013 59.239 58.200 0.045 0.000 1.063 244 S CB 0.704 63.934 63.200 0.050 0.000 0.831 244 S HN 2.094 nan 8.310 nan 0.000 0.499 245 A N 4.124 126.993 122.820 0.082 0.000 2.070 245 A HA 0.025 4.318 4.320 -0.044 0.000 0.220 245 A C 2.050 179.661 177.584 0.044 0.000 1.159 245 A CA 1.635 53.741 52.037 0.115 0.000 0.656 245 A CB -0.330 18.701 19.000 0.051 0.000 0.800 245 A HN 0.746 nan 8.150 nan 0.000 0.453 246 S N -1.805 113.889 115.700 -0.010 0.000 2.559 246 S HA 0.413 4.856 4.470 -0.044 0.000 0.226 246 S C 0.920 175.432 174.600 -0.147 0.000 1.000 246 S CA 0.198 58.330 58.200 -0.114 0.000 0.948 246 S CB 0.609 63.764 63.200 -0.074 0.000 0.870 246 S HN 0.772 nan 8.310 nan 0.000 0.497 247 G N 1.037 109.831 108.800 -0.011 0.000 3.259 247 G HA2 0.532 4.466 3.960 -0.044 0.000 0.178 247 G HA3 0.532 4.466 3.960 -0.044 0.000 0.178 247 G C -0.784 174.288 174.900 0.287 0.000 1.129 247 G CA -0.661 44.489 45.100 0.082 0.000 0.816 247 G HN 0.116 nan 8.290 nan 0.000 0.634 248 I N 1.614 122.357 120.570 0.289 0.000 2.668 248 I HA 0.250 4.393 4.170 -0.044 0.000 0.285 248 I C -0.003 176.168 176.117 0.091 0.000 1.168 248 I CA 0.372 61.825 61.300 0.254 0.000 1.424 248 I CB 0.550 38.648 38.000 0.164 0.000 1.377 248 I HN 0.080 nan 8.210 nan 0.000 0.560 249 S N 5.476 121.133 115.700 -0.072 0.000 2.293 249 S HA 0.158 4.601 4.470 -0.044 0.000 0.154 249 S C -0.007 174.539 174.600 -0.090 0.000 1.602 249 S CA -0.698 57.370 58.200 -0.221 0.000 1.260 249 S CB 0.315 63.120 63.200 -0.658 0.000 1.270 249 S HN 0.576 nan 8.310 nan 0.000 0.416 250 E N 2.450 122.695 120.200 0.074 0.000 2.220 250 E HA 0.158 4.481 4.350 -0.044 0.000 0.272 250 E C 0.634 177.347 176.600 0.189 0.000 1.099 250 E CA -0.392 56.085 56.400 0.129 0.000 0.907 250 E CB 0.169 29.963 29.700 0.157 0.000 1.022 250 E HN 0.757 nan 8.360 nan 0.000 0.428 251 C N 3.463 122.835 119.300 0.119 0.000 2.580 251 C HA 0.618 5.052 4.460 -0.044 0.000 0.371 251 C C 0.230 175.270 174.990 0.084 0.000 1.308 251 C CA -0.769 58.306 59.018 0.095 0.000 2.428 251 C CB 0.325 28.061 27.740 -0.007 0.000 2.529 251 C HN 0.809 nan 8.230 nan 0.000 0.657 252 R N -0.096 120.393 120.500 -0.019 0.000 2.836 252 R HA 0.668 4.981 4.340 -0.044 0.000 0.269 252 R C -1.680 174.484 176.300 -0.226 0.000 1.010 252 R CA -0.453 55.604 56.100 -0.072 0.000 0.930 252 R CB 1.644 31.820 30.300 -0.207 0.000 1.218 252 R HN 0.739 nan 8.270 nan 0.000 0.473 253 F N 1.367 121.199 119.950 -0.197 0.000 2.482 253 F HA 0.453 4.953 4.527 -0.044 0.000 0.331 253 F C -0.186 175.462 175.800 -0.255 0.000 1.115 253 F CA -0.741 57.161 58.000 -0.164 0.000 0.955 253 F CB 1.418 40.375 39.000 -0.072 0.000 1.136 253 F HN 0.019 nan 8.300 nan 0.000 0.452 254 L N 3.837 124.977 121.223 -0.138 0.000 2.289 254 L HA 0.419 4.732 4.340 -0.044 0.000 0.285 254 L C -0.128 176.635 176.870 -0.178 0.000 1.049 254 L CA -0.764 53.943 54.840 -0.223 0.000 0.804 254 L CB 1.503 43.374 42.059 -0.314 0.000 1.195 254 L HN 0.526 nan 8.230 nan 0.000 0.428 255 K N 4.844 125.095 120.400 -0.249 0.000 2.264 255 K HA 0.527 4.821 4.320 -0.044 0.000 0.277 255 K C -0.983 175.401 176.600 -0.361 0.000 1.067 255 K CA -0.413 55.599 56.287 -0.459 0.000 0.900 255 K CB 0.653 32.886 32.500 -0.446 0.000 1.124 255 K HN 0.500 nan 8.250 nan 0.000 0.469 256 I N 4.254 124.601 120.570 -0.371 0.000 2.378 256 I HA 0.385 4.529 4.170 -0.044 0.000 0.291 256 I C -0.189 175.741 176.117 -0.312 0.000 0.992 256 I CA -0.822 60.312 61.300 -0.275 0.000 1.154 256 I CB 1.771 39.651 38.000 -0.201 0.000 1.315 256 I HN 0.450 nan 8.210 nan 0.000 0.448 257 R N 5.511 125.830 120.500 -0.302 0.000 2.439 257 R HA 0.315 4.629 4.340 -0.044 0.000 0.310 257 R C -0.433 175.625 176.300 -0.404 0.000 0.955 257 R CA -0.343 55.546 56.100 -0.351 0.000 0.853 257 R CB 0.921 31.031 30.300 -0.316 0.000 1.171 257 R HN 0.705 nan 8.270 nan 0.000 0.449 258 E N 2.783 122.629 120.200 -0.590 0.000 2.328 258 E HA -0.279 4.045 4.350 -0.044 0.000 0.233 258 E C 0.483 176.389 176.600 -1.156 0.000 1.219 258 E CA 0.789 56.457 56.400 -1.221 0.000 0.717 258 E CB -1.103 28.248 29.700 -0.582 0.000 1.210 258 E HN 1.174 nan 8.360 nan 0.000 0.381 259 G N -0.186 108.180 108.800 -0.724 0.000 2.176 259 G HA2 -0.359 3.575 3.960 -0.044 0.000 0.253 259 G HA3 -0.359 3.575 3.960 -0.044 0.000 0.253 259 G C 0.218 175.031 174.900 -0.146 0.000 0.979 259 G CA 0.470 45.422 45.100 -0.248 0.000 0.641 259 G HN 0.290 nan 8.290 nan 0.000 0.530 260 R N -0.393 119.991 120.500 -0.193 0.000 2.562 260 R HA 0.637 4.951 4.340 -0.044 0.000 0.298 260 R C 0.076 176.304 176.300 -0.120 0.000 0.961 260 R CA -0.954 55.077 56.100 -0.115 0.000 0.881 260 R CB 1.442 31.686 30.300 -0.093 0.000 1.159 260 R HN 0.215 nan 8.270 nan 0.000 0.450 261 I N 4.880 125.407 120.570 -0.072 0.000 2.452 261 I HA 0.025 4.169 4.170 -0.044 0.000 0.287 261 I C 1.470 177.544 176.117 -0.073 0.000 1.079 261 I CA 0.410 61.662 61.300 -0.080 0.000 1.387 261 I CB 0.607 38.596 38.000 -0.018 0.000 1.404 261 I HN 0.700 nan 8.210 nan 0.000 0.522 262 I N 2.429 122.930 120.570 -0.114 0.000 4.181 262 I HA 0.400 4.544 4.170 -0.044 0.000 0.331 262 I C 0.447 176.515 176.117 -0.082 0.000 1.312 262 I CA -0.042 61.202 61.300 -0.094 0.000 1.146 262 I CB 0.255 38.182 38.000 -0.121 0.000 1.074 262 I HN 0.399 nan 8.210 nan 0.000 0.402 263 K N 1.810 122.145 120.400 -0.109 0.000 2.542 263 K HA 0.427 4.720 4.320 -0.044 0.000 0.259 263 K C -1.343 175.170 176.600 -0.145 0.000 0.932 263 K CA -0.463 55.767 56.287 -0.095 0.000 0.820 263 K CB 2.418 34.869 32.500 -0.082 0.000 1.345 263 K HN 0.101 nan 8.250 nan 0.000 0.432 264 E N 3.544 123.637 120.200 -0.177 0.000 2.156 264 E HA 0.339 4.662 4.350 -0.044 0.000 0.279 264 E C -0.693 175.555 176.600 -0.586 0.000 0.965 264 E CA -0.520 55.639 56.400 -0.401 0.000 0.789 264 E CB 1.658 31.088 29.700 -0.449 0.000 1.098 264 E HN 0.346 nan 8.360 nan 0.000 0.397 265 I N 3.785 124.031 120.570 -0.540 0.000 2.382 265 I HA 0.241 4.384 4.170 -0.044 0.000 0.286 265 I C -0.940 174.932 176.117 -0.408 0.000 1.002 265 I CA -0.699 60.389 61.300 -0.354 0.000 1.135 265 I CB 0.609 38.567 38.000 -0.069 0.000 1.288 265 I HN 0.396 nan 8.210 nan 0.000 0.448 266 F N 7.055 127.029 119.950 0.040 0.000 2.350 266 F HA 0.441 4.942 4.527 -0.043 0.000 0.365 266 F C -1.960 173.866 175.800 0.042 0.000 1.122 266 F CA -2.532 55.484 58.000 0.027 0.000 1.139 266 F CB 0.042 39.039 39.000 -0.006 0.000 1.220 266 F HN 0.231 nan 8.300 nan 0.000 0.499 267 P HA 0.159 nan 4.420 nan 0.000 0.269 267 P C -0.054 177.316 177.300 0.117 0.000 1.215 267 P CA -0.195 62.990 63.100 0.141 0.000 0.780 267 P CB 0.654 32.460 31.700 0.177 0.000 0.898 268 T N -1.752 112.846 114.554 0.073 0.000 2.938 268 T HA 0.730 5.054 4.350 -0.044 0.000 0.285 268 T C 0.552 175.251 174.700 -0.003 0.000 1.028 268 T CA -0.021 62.102 62.100 0.038 0.000 1.005 268 T CB 1.497 70.383 68.868 0.029 0.000 1.157 268 T HN 0.736 nan 8.240 nan 0.000 0.550 269 G N 0.921 109.700 108.800 -0.036 0.000 2.603 269 G HA2 -0.159 3.775 3.960 -0.044 0.000 0.245 269 G HA3 -0.159 3.775 3.960 -0.044 0.000 0.245 269 G C -0.304 174.548 174.900 -0.080 0.000 1.195 269 G CA -0.214 44.831 45.100 -0.092 0.000 0.953 269 G HN 0.879 nan 8.290 nan 0.000 0.566 270 R N 1.619 122.055 120.500 -0.107 0.000 2.296 270 R HA 0.437 4.751 4.340 -0.044 0.000 0.327 270 R C 1.154 177.446 176.300 -0.013 0.000 1.137 270 R CA 0.635 56.690 56.100 -0.076 0.000 1.020 270 R CB 0.195 30.430 30.300 -0.109 0.000 1.110 270 R HN 1.292 nan 8.270 nan 0.000 0.499 271 V N 1.434 121.353 119.914 0.009 0.000 3.380 271 V HA 0.199 4.293 4.120 -0.044 0.000 0.307 271 V C 1.856 177.995 176.094 0.075 0.000 1.434 271 V CA -0.192 62.140 62.300 0.054 0.000 1.075 271 V CB 0.168 32.026 31.823 0.059 0.000 0.954 271 V HN 0.498 nan 8.190 nan 0.000 0.444 272 K N 0.998 121.433 120.400 0.058 0.000 2.077 272 K HA -0.228 4.066 4.320 -0.044 0.000 0.213 272 K C 0.554 177.311 176.600 0.263 0.000 1.051 272 K CA 2.327 58.663 56.287 0.081 0.000 0.929 272 K CB -0.133 32.327 32.500 -0.068 0.000 0.715 272 K HN 0.803 nan 8.250 nan 0.000 0.451 273 H N -1.375 117.799 119.070 0.173 0.000 3.188 273 H HA 0.205 4.734 4.556 -0.044 0.000 0.325 273 H C -1.897 173.504 175.328 0.123 0.000 1.033 273 H CA -0.592 55.566 56.048 0.184 0.000 1.443 273 H CB 1.659 31.575 29.762 0.256 0.000 1.968 273 H HN -0.029 nan 8.280 nan 0.000 0.449 274 T N 4.671 119.281 114.554 0.092 0.000 3.071 274 T HA 0.373 4.697 4.350 -0.044 0.000 0.311 274 T C -1.220 173.499 174.700 0.032 0.000 1.042 274 T CA -0.970 61.205 62.100 0.124 0.000 1.028 274 T CB 1.700 70.629 68.868 0.103 0.000 1.068 274 T HN 0.720 nan 8.240 nan 0.000 0.451 275 E N 1.047 121.297 120.200 0.083 0.000 2.412 275 E HA 0.540 4.864 4.350 -0.044 0.000 0.279 275 E C -1.080 175.538 176.600 0.030 0.000 0.984 275 E CA -1.151 55.272 56.400 0.039 0.000 0.788 275 E CB 1.196 30.938 29.700 0.069 0.000 1.277 275 E HN 0.514 nan 8.360 nan 0.000 0.455 276 E N -0.196 120.007 120.200 0.004 0.000 2.297 276 E HA -0.204 4.119 4.350 -0.044 0.000 0.228 276 E C -0.762 175.832 176.600 -0.010 0.000 1.213 276 E CA 0.520 56.912 56.400 -0.013 0.000 0.712 276 E CB -1.776 27.895 29.700 -0.047 0.000 1.202 276 E HN 0.500 nan 8.360 nan 0.000 0.376 277 c N 0.880 119.473 118.600 -0.013 0.000 2.634 277 c HA 0.077 4.621 4.570 -0.044 0.000 0.418 277 c C 1.235 175.358 174.090 0.054 0.000 1.373 277 c CA 0.077 56.420 56.329 0.025 0.000 1.756 277 c CB -0.116 42.414 42.510 0.034 0.000 2.589 277 c HN 0.269 nan 8.230 nan 0.000 0.602 278 T N 3.930 118.554 114.554 0.115 0.000 2.753 278 T HA 0.363 4.686 4.350 -0.044 0.000 0.297 278 T C -0.074 174.781 174.700 0.258 0.000 0.981 278 T CA -0.259 61.960 62.100 0.198 0.000 0.956 278 T CB 0.151 69.186 68.868 0.278 0.000 0.936 278 T HN 0.785 nan 8.240 nan 0.000 0.463 279 c N 2.759 121.474 118.600 0.191 0.000 2.470 279 c HA 1.032 5.576 4.570 -0.044 0.000 0.341 279 c C 0.983 175.140 174.090 0.111 0.000 1.190 279 c CA -0.519 55.909 56.329 0.165 0.000 1.904 279 c CB 1.189 43.758 42.510 0.099 0.000 2.354 279 c HN 1.108 nan 8.230 nan 0.000 0.509 280 G N 0.091 108.937 108.800 0.076 0.000 2.623 280 G HA2 0.620 4.554 3.960 -0.044 0.000 0.290 280 G HA3 0.620 4.554 3.960 -0.044 0.000 0.290 280 G C -1.652 173.153 174.900 -0.159 0.000 1.437 280 G CA -0.510 44.610 45.100 0.034 0.000 0.798 280 G HN 0.428 nan 8.290 nan 0.000 0.488 281 F N 1.212 121.115 119.950 -0.080 0.000 2.438 281 F HA 0.478 4.978 4.527 -0.045 0.000 0.356 281 F C 1.505 176.925 175.800 -0.634 0.000 1.099 281 F CA 0.374 58.228 58.000 -0.243 0.000 1.185 281 F CB 1.960 40.893 39.000 -0.113 0.000 1.115 281 F HN 0.579 nan 8.300 nan 0.000 0.526 282 A N 2.313 124.820 122.820 -0.521 0.000 2.021 282 A HA 0.219 4.513 4.320 -0.044 0.000 0.216 282 A C 0.865 178.371 177.584 -0.131 0.000 1.163 282 A CA 1.212 52.946 52.037 -0.505 0.000 0.676 282 A CB -0.245 18.610 19.000 -0.241 0.000 0.818 282 A HN 0.712 nan 8.150 nan 0.000 0.453 283 S N -2.880 112.804 115.700 -0.026 0.000 2.755 283 S HA 0.255 4.699 4.470 -0.044 0.000 0.286 283 S C -0.098 174.522 174.600 0.033 0.000 1.207 283 S CA -0.343 57.859 58.200 0.003 0.000 0.892 283 S CB 0.116 63.314 63.200 -0.004 0.000 1.240 283 S HN 0.032 nan 8.310 nan 0.000 0.525 284 N N 0.472 119.167 118.700 -0.009 0.000 2.515 284 N HA 0.114 4.828 4.740 -0.044 0.000 0.185 284 N C 1.001 176.534 175.510 0.038 0.000 1.109 284 N CA 0.586 53.628 53.050 -0.014 0.000 0.903 284 N CB -0.128 38.342 38.487 -0.028 0.000 0.969 284 N HN 0.612 nan 8.380 nan 0.000 0.450 285 K N -0.511 119.906 120.400 0.029 0.000 2.313 285 K HA 0.103 4.397 4.320 -0.044 0.000 0.197 285 K C -0.361 176.226 176.600 -0.021 0.000 1.061 285 K CA 0.662 56.952 56.287 0.005 0.000 0.980 285 K CB 0.579 33.074 32.500 -0.008 0.000 0.888 285 K HN -0.106 nan 8.250 nan 0.000 0.502 286 T N 0.880 115.428 114.554 -0.009 0.000 2.881 286 T HA 0.451 4.775 4.350 -0.044 0.000 0.290 286 T C -0.666 173.967 174.700 -0.111 0.000 1.000 286 T CA -0.605 61.449 62.100 -0.077 0.000 0.978 286 T CB 2.015 70.843 68.868 -0.067 0.000 0.997 286 T HN -0.001 nan 8.240 nan 0.000 0.443 287 I N 2.552 122.974 120.570 -0.248 0.000 2.377 287 I HA 0.412 4.555 4.170 -0.044 0.000 0.293 287 I C 0.094 176.079 176.117 -0.220 0.000 0.987 287 I CA -0.649 60.441 61.300 -0.349 0.000 1.185 287 I CB 1.648 39.323 38.000 -0.542 0.000 1.341 287 I HN 0.553 nan 8.210 nan 0.000 0.455 288 E N 5.044 125.206 120.200 -0.064 0.000 2.238 288 E HA 0.544 4.867 4.350 -0.044 0.000 0.267 288 E C -1.565 175.057 176.600 0.036 0.000 0.887 288 E CA -0.688 55.700 56.400 -0.020 0.000 0.769 288 E CB 2.355 32.234 29.700 0.298 0.000 1.187 288 E HN 0.506 nan 8.360 nan 0.000 0.416 289 c N 1.854 120.254 118.600 -0.334 0.000 2.498 289 c HA 0.779 5.323 4.570 -0.044 0.000 0.316 289 c C -0.033 173.705 174.090 -0.587 0.000 1.209 289 c CA -0.859 55.353 56.329 -0.195 0.000 1.518 289 c CB 0.845 43.377 42.510 0.036 0.000 2.147 289 c HN 0.793 nan 8.230 nan 0.000 0.483 290 A N 1.736 124.315 122.820 -0.402 0.000 2.260 290 A HA 0.753 5.046 4.320 -0.044 0.000 0.314 290 A C -0.188 177.387 177.584 -0.015 0.000 1.257 290 A CA -0.169 51.730 52.037 -0.230 0.000 0.871 290 A CB 0.051 18.909 19.000 -0.236 0.000 1.166 290 A HN 1.004 nan 8.150 nan 0.000 0.522 291 c N 0.870 119.487 118.600 0.028 0.000 2.871 291 c HA 0.816 5.360 4.570 -0.044 0.000 0.351 291 c C 0.358 174.480 174.090 0.054 0.000 1.338 291 c CA -0.827 55.531 56.329 0.049 0.000 1.686 291 c CB 1.527 44.079 42.510 0.069 0.000 2.135 291 c HN 0.950 nan 8.230 nan 0.000 0.476 292 R N 1.229 121.763 120.500 0.057 0.000 2.387 292 R HA 0.403 4.717 4.340 -0.044 0.000 0.314 292 R C -1.542 174.827 176.300 0.115 0.000 0.958 292 R CA -0.051 56.079 56.100 0.049 0.000 0.846 292 R CB 0.857 31.162 30.300 0.009 0.000 1.147 292 R HN 0.841 nan 8.270 nan 0.000 0.447 293 D N 3.185 123.618 120.400 0.056 0.000 2.392 293 D HA 0.076 4.690 4.640 -0.044 0.000 0.228 293 D C -0.160 175.996 176.300 -0.239 0.000 1.074 293 D CA -0.284 53.712 54.000 -0.006 0.000 0.838 293 D CB 1.461 42.279 40.800 0.031 0.000 1.067 293 D HN 0.642 nan 8.370 nan 0.000 0.511 294 N N 1.590 119.971 118.700 -0.533 0.000 2.412 294 N HA 0.010 4.724 4.740 -0.044 0.000 0.184 294 N C 0.670 175.877 175.510 -0.505 0.000 1.101 294 N CA 0.437 53.252 53.050 -0.393 0.000 0.881 294 N CB 0.532 38.906 38.487 -0.188 0.000 0.969 294 N HN 0.152 nan 8.380 nan 0.000 0.459 295 S N -1.493 113.740 115.700 -0.780 0.000 2.691 295 S HA 0.171 4.614 4.470 -0.044 0.000 0.241 295 S C 0.652 174.877 174.600 -0.625 0.000 1.077 295 S CA 0.059 57.776 58.200 -0.806 0.000 0.900 295 S CB 0.015 62.424 63.200 -1.319 0.000 0.805 295 S HN 0.288 nan 8.310 nan 0.000 0.529 296 Y N 1.306 121.500 120.300 -0.176 0.000 2.558 296 Y HA 0.448 4.971 4.550 -0.044 0.000 0.273 296 Y C 1.103 176.936 175.900 -0.111 0.000 1.100 296 Y CA 0.063 58.097 58.100 -0.109 0.000 1.276 296 Y CB 0.289 38.706 38.460 -0.071 0.000 1.196 296 Y HN 0.162 nan 8.280 nan 0.000 0.527 297 T N -1.158 113.403 114.554 0.012 0.000 2.900 297 T HA 0.652 4.975 4.350 -0.044 0.000 0.303 297 T C 0.290 174.931 174.700 -0.100 0.000 1.142 297 T CA -0.099 61.966 62.100 -0.058 0.000 1.007 297 T CB 1.553 70.393 68.868 -0.048 0.000 1.156 297 T HN 0.024 nan 8.240 nan 0.000 0.490 298 A N 2.563 125.287 122.820 -0.160 0.000 2.218 298 A HA 0.335 4.628 4.320 -0.044 0.000 0.209 298 A C 0.796 178.310 177.584 -0.117 0.000 1.168 298 A CA 0.268 52.222 52.037 -0.140 0.000 0.804 298 A CB -0.212 18.693 19.000 -0.158 0.000 0.834 298 A HN 0.698 nan 8.150 nan 0.000 0.482 299 K N 1.205 121.512 120.400 -0.155 0.000 2.350 299 K HA 0.230 4.524 4.320 -0.044 0.000 0.279 299 K C -0.323 176.277 176.600 -0.000 0.000 1.027 299 K CA -0.203 56.052 56.287 -0.053 0.000 0.969 299 K CB 0.654 33.117 32.500 -0.062 0.000 0.954 299 K HN 0.282 nan 8.250 nan 0.000 0.474 300 R N 3.562 124.079 120.500 0.028 0.000 2.316 300 R HA 0.132 4.445 4.340 -0.044 0.000 0.314 300 R C -2.329 174.044 176.300 0.121 0.000 1.069 300 R CA -1.912 54.224 56.100 0.060 0.000 0.959 300 R CB 0.196 30.528 30.300 0.054 0.000 0.987 300 R HN 0.359 nan 8.270 nan 0.000 0.446 301 P HA -0.092 nan 4.420 nan 0.000 0.265 301 P C -0.976 176.474 177.300 0.249 0.000 1.187 301 P CA 0.460 63.660 63.100 0.166 0.000 0.766 301 P CB 0.308 32.092 31.700 0.140 0.000 0.820 302 F N 3.789 123.854 119.950 0.193 0.000 2.499 302 F HA 0.363 4.864 4.527 -0.044 0.000 0.333 302 F C -0.774 175.266 175.800 0.400 0.000 1.138 302 F CA -0.787 57.362 58.000 0.249 0.000 0.945 302 F CB 1.085 40.257 39.000 0.287 0.000 1.181 302 F HN -0.040 nan 8.300 nan 0.000 0.435 303 V N 5.882 125.785 119.914 -0.018 0.000 2.567 303 V HA 0.373 4.466 4.120 -0.044 0.000 0.289 303 V C -0.464 175.627 176.094 -0.005 0.000 1.049 303 V CA -0.726 61.630 62.300 0.093 0.000 0.969 303 V CB 1.602 33.458 31.823 0.056 0.000 0.995 303 V HN 0.589 nan 8.190 nan 0.000 0.471 304 K N 4.877 125.376 120.400 0.164 0.000 2.483 304 K HA 0.541 4.834 4.320 -0.044 0.000 0.256 304 K C -1.197 175.354 176.600 -0.082 0.000 0.961 304 K CA -0.465 55.830 56.287 0.013 0.000 0.873 304 K CB 2.078 34.584 32.500 0.010 0.000 1.107 304 K HN 0.514 nan 8.250 nan 0.000 0.432 305 L N 3.751 124.827 121.223 -0.245 0.000 2.298 305 L HA 0.328 4.641 4.340 -0.044 0.000 0.284 305 L C -0.693 176.004 176.870 -0.287 0.000 1.013 305 L CA -0.720 53.906 54.840 -0.357 0.000 0.824 305 L CB 0.907 42.575 42.059 -0.652 0.000 1.221 305 L HN 0.593 nan 8.230 nan 0.000 0.418 306 N N 4.123 122.707 118.700 -0.194 0.000 2.401 306 N HA 0.036 4.750 4.740 -0.044 0.000 0.255 306 N C 0.681 176.077 175.510 -0.190 0.000 1.110 306 N CA -0.266 52.696 53.050 -0.146 0.000 0.949 306 N CB 1.751 40.196 38.487 -0.069 0.000 1.110 306 N HN 0.554 nan 8.380 nan 0.000 0.490 307 V N 1.125 120.903 119.914 -0.226 0.000 3.461 307 V HA 0.115 4.209 4.120 -0.044 0.000 0.267 307 V C 1.302 177.375 176.094 -0.035 0.000 1.186 307 V CA 0.971 63.114 62.300 -0.262 0.000 1.154 307 V CB -0.502 31.125 31.823 -0.327 0.000 0.802 307 V HN 0.548 nan 8.190 nan 0.000 0.474 308 E N 1.747 121.933 120.200 -0.024 0.000 2.102 308 E HA -0.046 4.278 4.350 -0.044 0.000 0.190 308 E C 2.191 178.799 176.600 0.013 0.000 0.971 308 E CA 1.394 57.801 56.400 0.011 0.000 0.821 308 E CB -0.044 29.660 29.700 0.006 0.000 0.777 308 E HN 0.813 nan 8.360 nan 0.000 0.460 309 T N -1.726 112.827 114.554 -0.001 0.000 3.086 309 T HA 0.020 4.344 4.350 -0.044 0.000 0.250 309 T C 0.100 174.806 174.700 0.010 0.000 1.074 309 T CA -0.050 62.054 62.100 0.007 0.000 0.988 309 T CB 0.081 68.952 68.868 0.005 0.000 0.988 309 T HN -0.120 nan 8.240 nan 0.000 0.530 310 D N 2.437 122.839 120.400 0.004 0.000 2.689 310 D HA -0.118 4.495 4.640 -0.044 0.000 0.237 310 D C -0.162 176.131 176.300 -0.012 0.000 1.148 310 D CA 1.499 55.509 54.000 0.017 0.000 0.656 310 D CB -1.701 39.142 40.800 0.073 0.000 1.050 310 D HN 0.800 nan 8.370 nan 0.000 0.426 311 T N -2.708 111.821 114.554 -0.043 0.000 2.863 311 T HA 0.791 5.114 4.350 -0.044 0.000 0.285 311 T C -0.133 174.524 174.700 -0.072 0.000 1.009 311 T CA -0.569 61.515 62.100 -0.027 0.000 0.989 311 T CB 2.698 71.569 68.868 0.004 0.000 1.004 311 T HN 0.292 nan 8.240 nan 0.000 0.455 312 A N 1.972 124.759 122.820 -0.055 0.000 2.365 312 A HA 0.813 5.106 4.320 -0.044 0.000 0.318 312 A C -0.495 177.104 177.584 0.026 0.000 1.091 312 A CA -0.826 51.159 52.037 -0.086 0.000 0.763 312 A CB 1.476 20.354 19.000 -0.205 0.000 1.248 312 A HN 0.956 nan 8.150 nan 0.000 0.442 313 E N 1.544 121.800 120.200 0.094 0.000 2.293 313 E HA 0.676 5.000 4.350 -0.044 0.000 0.270 313 E C -1.674 175.045 176.600 0.198 0.000 0.879 313 E CA -0.514 55.971 56.400 0.142 0.000 0.756 313 E CB 1.547 31.385 29.700 0.230 0.000 1.208 313 E HN 0.612 nan 8.360 nan 0.000 0.428 314 I N 3.514 124.102 120.570 0.029 0.000 2.466 314 I HA 0.530 4.674 4.170 -0.044 0.000 0.289 314 I C -0.283 175.670 176.117 -0.273 0.000 1.026 314 I CA -0.752 60.575 61.300 0.044 0.000 1.078 314 I CB 1.877 39.930 38.000 0.089 0.000 1.249 314 I HN 0.375 nan 8.210 nan 0.000 0.429 315 R N 5.013 125.265 120.500 -0.414 0.000 2.808 315 R HA 0.654 4.968 4.340 -0.044 0.000 0.272 315 R C -1.244 174.975 176.300 -0.136 0.000 0.995 315 R CA -1.106 54.632 56.100 -0.605 0.000 0.917 315 R CB 2.593 32.047 30.300 -1.410 0.000 1.217 315 R HN 0.452 nan 8.270 nan 0.000 0.471 316 L N 2.356 123.535 121.223 -0.074 0.000 2.426 316 L HA 0.260 4.574 4.340 -0.044 0.000 0.271 316 L C 0.584 177.532 176.870 0.129 0.000 1.169 316 L CA -0.019 54.854 54.840 0.055 0.000 0.836 316 L CB 0.300 42.360 42.059 0.003 0.000 1.112 316 L HN 0.419 nan 8.230 nan 0.000 0.465 317 M N 1.987 121.673 119.600 0.143 0.000 2.252 317 M HA -0.072 4.381 4.480 -0.044 0.000 0.348 317 M C 0.971 177.286 176.300 0.025 0.000 1.334 317 M CA 0.126 55.454 55.300 0.045 0.000 1.071 317 M CB 0.566 33.131 32.600 -0.058 0.000 1.763 317 M HN 0.783 nan 8.290 nan 0.000 0.452 318 c N 2.354 120.958 118.600 0.006 0.000 2.563 318 c HA 0.014 4.557 4.570 -0.044 0.000 0.268 318 c C 1.608 175.702 174.090 0.007 0.000 1.365 318 c CA 0.302 56.644 56.329 0.022 0.000 1.754 318 c CB -0.412 42.109 42.510 0.018 0.000 1.932 318 c HN 0.894 nan 8.230 nan 0.000 0.536 319 T N 1.418 115.928 114.554 -0.072 0.000 2.933 319 T HA -0.050 4.274 4.350 -0.044 0.000 0.306 319 T C 1.266 175.862 174.700 -0.173 0.000 1.045 319 T CA 0.884 62.899 62.100 -0.141 0.000 1.143 319 T CB 0.405 69.127 68.868 -0.243 0.000 1.003 319 T HN 0.785 nan 8.240 nan 0.000 0.540 320 E N 2.236 122.275 120.200 -0.267 0.000 2.338 320 E HA -0.057 4.267 4.350 -0.044 0.000 0.197 320 E C 0.464 176.478 176.600 -0.977 0.000 1.007 320 E CA 0.647 56.721 56.400 -0.544 0.000 0.849 320 E CB -0.166 29.348 29.700 -0.310 0.000 0.774 320 E HN 0.507 nan 8.360 nan 0.000 0.506 321 T N 2.462 116.647 114.554 -0.616 0.000 3.688 321 T HA 0.100 4.423 4.350 -0.044 0.000 0.307 321 T C -0.928 173.466 174.700 -0.511 0.000 1.382 321 T CA -0.454 61.300 62.100 -0.576 0.000 1.136 321 T CB -0.667 67.919 68.868 -0.470 0.000 1.207 321 T HN 0.088 nan 8.240 nan 0.000 0.854 322 Y N 1.393 121.567 120.300 -0.212 0.000 2.620 322 Y HA 0.088 4.611 4.550 -0.044 0.000 0.330 322 Y C 1.287 177.062 175.900 -0.210 0.000 1.186 322 Y CA -1.124 56.865 58.100 -0.186 0.000 1.467 322 Y CB 0.025 38.410 38.460 -0.125 0.000 1.262 322 Y HN 0.443 nan 8.280 nan 0.000 0.550 323 L N 1.200 122.395 121.223 -0.048 0.000 2.554 323 L HA 0.097 4.410 4.340 -0.044 0.000 0.225 323 L C 0.584 177.432 176.870 -0.037 0.000 1.104 323 L CA 0.124 54.902 54.840 -0.104 0.000 0.866 323 L CB 0.039 42.023 42.059 -0.126 0.000 1.047 323 L HN 0.582 nan 8.230 nan 0.000 0.468 324 D N 0.246 120.638 120.400 -0.013 0.000 2.344 324 D HA 0.194 4.807 4.640 -0.044 0.000 0.244 324 D C -0.351 175.936 176.300 -0.023 0.000 1.134 324 D CA 0.463 54.452 54.000 -0.018 0.000 0.930 324 D CB 1.291 42.073 40.800 -0.029 0.000 1.175 324 D HN -0.156 nan 8.370 nan 0.000 0.437 325 T N 2.722 117.256 114.554 -0.034 0.000 2.881 325 T HA 0.452 4.776 4.350 -0.044 0.000 0.291 325 T C -2.466 172.197 174.700 -0.061 0.000 0.990 325 T CA -1.186 60.886 62.100 -0.046 0.000 0.976 325 T CB 2.026 70.861 68.868 -0.055 0.000 0.970 325 T HN 0.174 nan 8.240 nan 0.000 0.438 326 P HA 0.513 nan 4.420 nan 0.000 0.275 326 P C -0.523 176.752 177.300 -0.041 0.000 1.266 326 P CA -0.710 62.358 63.100 -0.052 0.000 0.793 326 P CB 0.596 32.263 31.700 -0.056 0.000 1.074 327 R N -1.404 119.082 120.500 -0.023 0.000 2.664 327 R HA 0.587 4.901 4.340 -0.044 0.000 0.266 327 R C -3.139 173.172 176.300 0.018 0.000 1.046 327 R CA -1.827 54.272 56.100 -0.002 0.000 0.885 327 R CB 0.671 31.001 30.300 0.050 0.000 1.254 327 R HN 0.171 nan 8.270 nan 0.000 0.465 328 P HA 0.173 nan 4.420 nan 0.000 0.293 328 P C -0.886 176.488 177.300 0.123 0.000 1.304 328 P CA -0.337 62.794 63.100 0.052 0.000 0.767 328 P CB 0.324 32.037 31.700 0.021 0.000 1.247 329 D N 0.091 120.545 120.400 0.090 0.000 2.449 329 D HA 0.037 4.650 4.640 -0.044 0.000 0.236 329 D C -0.082 176.271 176.300 0.089 0.000 1.149 329 D CA 0.605 54.644 54.000 0.065 0.000 0.878 329 D CB -0.211 40.610 40.800 0.035 0.000 1.198 329 D HN 0.226 nan 8.370 nan 0.000 0.446 330 D N 0.121 120.485 120.400 -0.060 0.000 2.493 330 D HA 0.267 4.880 4.640 -0.044 0.000 0.240 330 D C 1.594 177.778 176.300 -0.194 0.000 1.142 330 D CA 0.904 54.730 54.000 -0.290 0.000 0.872 330 D CB 0.581 41.219 40.800 -0.270 0.000 1.173 330 D HN 0.584 nan 8.370 nan 0.000 0.467 331 G N 1.862 110.480 108.800 -0.303 0.000 2.189 331 G HA2 -0.375 3.558 3.960 -0.044 0.000 0.267 331 G HA3 -0.375 3.558 3.960 -0.044 0.000 0.267 331 G C 1.179 176.148 174.900 0.115 0.000 0.975 331 G CA 1.031 46.104 45.100 -0.044 0.000 0.644 331 G HN 0.618 nan 8.290 nan 0.000 0.537 332 S N -0.625 115.189 115.700 0.189 0.000 2.522 332 S HA 0.327 4.770 4.470 -0.044 0.000 0.227 332 S C 1.091 175.749 174.600 0.097 0.000 0.986 332 S CA 0.414 58.686 58.200 0.120 0.000 0.929 332 S CB 0.027 63.285 63.200 0.097 0.000 0.769 332 S HN 0.552 nan 8.310 nan 0.000 0.529 333 I N 4.085 124.741 120.570 0.142 0.000 2.363 333 I HA 0.132 4.275 4.170 -0.044 0.000 0.292 333 I C 0.837 176.974 176.117 0.034 0.000 1.075 333 I CA -0.332 60.974 61.300 0.011 0.000 1.333 333 I CB 0.482 38.384 38.000 -0.163 0.000 1.415 333 I HN 0.231 nan 8.210 nan 0.000 0.502 334 T N 2.793 117.352 114.554 0.007 0.000 2.882 334 T HA 0.724 5.048 4.350 -0.044 0.000 0.287 334 T C 0.417 175.114 174.700 -0.004 0.000 1.014 334 T CA 0.025 62.129 62.100 0.007 0.000 1.049 334 T CB 1.720 70.588 68.868 -0.000 0.000 1.001 334 T HN 1.059 nan 8.240 nan 0.000 0.525 335 G N 1.753 110.552 108.800 -0.002 0.000 2.525 335 G HA2 0.195 4.129 3.960 -0.044 0.000 0.685 335 G HA3 0.195 4.129 3.960 -0.044 0.000 0.685 335 G C -2.826 172.071 174.900 -0.005 0.000 1.290 335 G CA -0.575 44.520 45.100 -0.009 0.000 0.915 335 G HN 0.883 nan 8.290 nan 0.000 0.548 336 P HA 0.330 nan 4.420 nan 0.000 0.275 336 P C 1.529 178.825 177.300 -0.008 0.000 1.270 336 P CA 0.142 63.237 63.100 -0.008 0.000 0.791 336 P CB 0.084 31.776 31.700 -0.014 0.000 1.089 337 c N -0.188 118.410 118.600 -0.004 0.000 2.392 337 c HA -0.138 4.406 4.570 -0.044 0.000 0.276 337 c C 2.256 176.334 174.090 -0.021 0.000 1.212 337 c CA 1.425 57.754 56.329 -0.000 0.000 1.791 337 c CB -1.473 41.042 42.510 0.010 0.000 2.063 337 c HN 0.663 nan 8.230 nan 0.000 0.481 338 E N 0.663 120.839 120.200 -0.039 0.000 2.478 338 E HA 0.049 4.373 4.350 -0.044 0.000 0.194 338 E C 0.558 177.121 176.600 -0.061 0.000 1.045 338 E CA 0.185 56.549 56.400 -0.061 0.000 0.868 338 E CB -0.288 29.366 29.700 -0.076 0.000 0.885 338 E HN 0.438 nan 8.360 nan 0.000 0.505 339 S N 2.402 118.070 115.700 -0.053 0.000 2.549 339 S HA 0.037 4.480 4.470 -0.044 0.000 0.286 339 S C 0.988 175.540 174.600 -0.080 0.000 1.314 339 S CA -0.458 57.706 58.200 -0.060 0.000 1.062 339 S CB 0.668 63.837 63.200 -0.051 0.000 0.865 339 S HN 0.215 nan 8.310 nan 0.000 0.498 340 N N 2.717 121.369 118.700 -0.080 0.000 2.022 340 N HA -0.064 4.650 4.740 -0.044 0.000 0.194 340 N C 1.729 177.154 175.510 -0.142 0.000 1.057 340 N CA 1.668 54.667 53.050 -0.085 0.000 0.849 340 N CB -0.639 37.821 38.487 -0.044 0.000 1.044 340 N HN 0.687 nan 8.380 nan 0.000 0.424 341 G N -0.098 108.618 108.800 -0.141 0.000 2.710 341 G HA2 0.070 4.004 3.960 -0.044 0.000 0.215 341 G HA3 0.070 4.004 3.960 -0.044 0.000 0.215 341 G C -0.128 174.725 174.900 -0.079 0.000 1.345 341 G CA -0.018 45.031 45.100 -0.086 0.000 0.812 341 G HN 0.142 nan 8.290 nan 0.000 0.606 342 D N -0.048 120.294 120.400 -0.096 0.000 2.277 342 D HA 0.449 5.063 4.640 -0.044 0.000 0.250 342 D C -0.013 176.235 176.300 -0.087 0.000 1.032 342 D CA -0.376 53.581 54.000 -0.073 0.000 0.947 342 D CB 1.456 42.224 40.800 -0.053 0.000 1.159 342 D HN 0.198 nan 8.370 nan 0.000 0.460 343 K N -0.205 120.156 120.400 -0.066 0.000 3.071 343 K HA -0.168 4.125 4.320 -0.044 0.000 0.265 343 K C 1.043 177.592 176.600 -0.084 0.000 1.060 343 K CA 0.554 56.800 56.287 -0.068 0.000 0.767 343 K CB -1.265 31.200 32.500 -0.058 0.000 1.241 343 K HN 0.616 nan 8.250 nan 0.000 0.486 344 G N 0.340 109.089 108.800 -0.086 0.000 2.603 344 G HA2 -0.061 3.873 3.960 -0.044 0.000 0.214 344 G HA3 -0.061 3.873 3.960 -0.044 0.000 0.214 344 G C 0.342 175.161 174.900 -0.135 0.000 1.140 344 G CA 0.429 45.469 45.100 -0.100 0.000 0.800 344 G HN 0.441 nan 8.290 nan 0.000 0.533 345 S N 0.180 115.801 115.700 -0.133 0.000 2.549 345 S HA 0.559 5.003 4.470 -0.044 0.000 0.279 345 S C 0.664 175.186 174.600 -0.129 0.000 1.321 345 S CA 0.139 58.242 58.200 -0.161 0.000 1.054 345 S CB 1.185 64.305 63.200 -0.132 0.000 0.899 345 S HN 1.673 nan 8.310 nan 0.000 0.497 346 G N 1.302 110.020 108.800 -0.137 0.000 2.760 346 G HA2 0.437 4.371 3.960 -0.044 0.000 0.246 346 G HA3 0.437 4.371 3.960 -0.044 0.000 0.246 346 G C -0.041 174.802 174.900 -0.094 0.000 1.359 346 G CA -0.385 44.657 45.100 -0.096 0.000 0.861 346 G HN 2.412 nan 8.290 nan 0.000 0.541 347 G N -1.698 107.066 108.800 -0.061 0.000 2.320 347 G HA2 0.621 4.555 3.960 -0.044 0.000 0.297 347 G HA3 0.621 4.555 3.960 -0.044 0.000 0.297 347 G C -1.474 173.415 174.900 -0.019 0.000 1.344 347 G CA 0.188 45.258 45.100 -0.049 0.000 0.851 347 G HN 1.963 nan 8.290 nan 0.000 0.567 348 I N -0.247 120.303 120.570 -0.034 0.000 2.787 348 I HA 0.480 4.624 4.170 -0.044 0.000 0.294 348 I C -0.311 175.709 176.117 -0.162 0.000 1.365 348 I CA -0.950 60.322 61.300 -0.046 0.000 1.029 348 I CB 2.080 40.084 38.000 0.008 0.000 1.313 348 I HN 0.690 nan 8.210 nan 0.000 0.431 349 K N 4.590 124.703 120.400 -0.479 0.000 2.401 349 K HA 0.493 4.787 4.320 -0.044 0.000 0.278 349 K C -0.374 176.162 176.600 -0.107 0.000 1.018 349 K CA 0.082 56.130 56.287 -0.397 0.000 0.981 349 K CB 0.880 32.928 32.500 -0.753 0.000 0.933 349 K HN 0.762 nan 8.250 nan 0.000 0.477 350 G N 1.814 110.627 108.800 0.023 0.000 2.542 350 G HA2 0.511 4.445 3.960 -0.044 0.000 0.311 350 G HA3 0.511 4.445 3.960 -0.044 0.000 0.311 350 G C -0.567 174.453 174.900 0.200 0.000 1.298 350 G CA -0.926 44.243 45.100 0.115 0.000 0.973 350 G HN 0.739 nan 8.290 nan 0.000 0.487 351 G N -0.704 108.228 108.800 0.219 0.000 2.483 351 G HA2 0.526 4.459 3.960 -0.044 0.000 0.248 351 G HA3 0.526 4.459 3.960 -0.044 0.000 0.248 351 G C -1.209 173.894 174.900 0.339 0.000 1.248 351 G CA -0.157 45.090 45.100 0.246 0.000 0.838 351 G HN 0.882 nan 8.290 nan 0.000 0.566 352 F N 1.765 121.763 119.950 0.081 0.000 2.651 352 F HA 0.530 5.031 4.527 -0.044 0.000 0.327 352 F C -1.432 174.333 175.800 -0.057 0.000 1.133 352 F CA -1.017 56.947 58.000 -0.060 0.000 1.076 352 F CB 1.311 40.298 39.000 -0.022 0.000 1.315 352 F HN 0.596 nan 8.300 nan 0.000 0.499 353 V N 5.413 124.920 119.914 -0.677 0.000 3.087 353 V HA 0.523 4.616 4.120 -0.044 0.000 0.306 353 V C -1.526 174.196 176.094 -0.621 0.000 1.187 353 V CA -0.555 61.413 62.300 -0.553 0.000 0.999 353 V CB 2.470 34.228 31.823 -0.108 0.000 1.049 353 V HN 0.852 nan 8.190 nan 0.000 0.431 354 H N 3.034 121.929 119.070 -0.292 0.000 2.458 354 H HA 0.522 5.051 4.556 -0.045 0.000 0.330 354 H C -0.265 175.107 175.328 0.073 0.000 1.111 354 H CA -0.126 55.858 56.048 -0.107 0.000 1.245 354 H CB 1.420 31.129 29.762 -0.087 0.000 1.456 354 H HN 0.614 nan 8.280 nan 0.000 0.488 355 Q N 3.572 123.561 119.800 0.315 0.000 2.466 355 Q HA 0.261 4.574 4.340 -0.044 0.000 0.242 355 Q C -0.779 175.374 176.000 0.255 0.000 1.046 355 Q CA -0.831 55.156 55.803 0.306 0.000 0.841 355 Q CB 0.323 29.367 28.738 0.510 0.000 1.193 355 Q HN 0.601 nan 8.270 nan 0.000 0.508 356 R N 3.744 124.352 120.500 0.179 0.000 2.248 356 R HA 0.345 4.658 4.340 -0.044 0.000 0.328 356 R C -0.417 175.950 176.300 0.113 0.000 1.067 356 R CA 0.320 56.499 56.100 0.133 0.000 0.924 356 R CB 0.698 31.048 30.300 0.083 0.000 1.013 356 R HN 0.522 nan 8.270 nan 0.000 0.454 357 M N 0.954 120.625 119.600 0.117 0.000 2.724 357 M HA 0.373 4.827 4.480 -0.044 0.000 0.310 357 M C 1.159 177.496 176.300 0.061 0.000 1.217 357 M CA -0.592 54.761 55.300 0.088 0.000 0.894 357 M CB 1.794 34.455 32.600 0.101 0.000 1.719 357 M HN 0.645 nan 8.290 nan 0.000 0.479 358 A N 0.234 123.079 122.820 0.041 0.000 1.863 358 A HA -0.152 4.141 4.320 -0.044 0.000 0.218 358 A C 1.687 179.288 177.584 0.027 0.000 1.233 358 A CA 2.454 54.507 52.037 0.026 0.000 0.655 358 A CB -0.844 18.165 19.000 0.016 0.000 0.839 358 A HN 0.727 nan 8.150 nan 0.000 0.454 359 S N -0.884 114.833 115.700 0.028 0.000 2.562 359 S HA 0.363 4.807 4.470 -0.044 0.000 0.246 359 S C -0.078 174.546 174.600 0.040 0.000 1.056 359 S CA -0.278 57.938 58.200 0.027 0.000 1.042 359 S CB -0.155 63.055 63.200 0.015 0.000 0.822 359 S HN 0.514 nan 8.310 nan 0.000 0.465 360 K N 1.233 121.671 120.400 0.063 0.000 2.557 360 K HA 0.472 4.766 4.320 -0.044 0.000 0.261 360 K C -1.981 174.708 176.600 0.148 0.000 0.932 360 K CA -0.523 55.823 56.287 0.098 0.000 0.829 360 K CB 1.809 34.356 32.500 0.079 0.000 1.358 360 K HN 0.195 nan 8.250 nan 0.000 0.430 361 I N 2.126 122.803 120.570 0.179 0.000 2.433 361 I HA 0.511 4.655 4.170 -0.044 0.000 0.292 361 I C -0.314 175.943 176.117 0.233 0.000 1.001 361 I CA -0.447 60.974 61.300 0.202 0.000 1.119 361 I CB 1.651 39.748 38.000 0.161 0.000 1.289 361 I HN 0.728 nan 8.210 nan 0.000 0.438 362 G N 6.762 115.689 108.800 0.212 0.000 2.343 362 G HA2 0.549 4.483 3.960 -0.044 0.000 0.319 362 G HA3 0.549 4.483 3.960 -0.044 0.000 0.319 362 G C -0.875 173.933 174.900 -0.155 0.000 1.126 362 G CA -0.643 44.368 45.100 -0.149 0.000 0.889 362 G HN 0.610 nan 8.290 nan 0.000 0.457 363 R N 1.443 121.714 120.500 -0.381 0.000 2.360 363 R HA 0.301 4.614 4.340 -0.044 0.000 0.318 363 R C -1.335 174.638 176.300 -0.545 0.000 0.950 363 R CA -0.539 55.373 56.100 -0.314 0.000 0.837 363 R CB 1.783 32.080 30.300 -0.004 0.000 1.165 363 R HN 0.540 nan 8.270 nan 0.000 0.458 364 W N 2.987 123.978 121.300 -0.514 0.000 2.469 364 W HA 0.421 5.056 4.660 -0.042 0.000 0.320 364 W C -0.337 175.937 176.519 -0.408 0.000 1.086 364 W CA -0.192 56.910 57.345 -0.406 0.000 1.211 364 W CB 0.799 29.971 29.460 -0.480 0.000 1.298 364 W HN 0.443 nan 8.180 nan 0.000 0.525 365 Y N 0.753 121.179 120.300 0.210 0.000 2.609 365 Y HA 0.626 5.150 4.550 -0.044 0.000 0.342 365 Y C 0.183 176.194 175.900 0.186 0.000 1.058 365 Y CA -1.339 56.893 58.100 0.219 0.000 1.055 365 Y CB 2.208 40.755 38.460 0.145 0.000 1.292 365 Y HN 0.305 nan 8.280 nan 0.000 0.476 366 S N 1.171 117.071 115.700 0.333 0.000 2.549 366 S HA 0.945 5.389 4.470 -0.044 0.000 0.280 366 S C -1.193 173.519 174.600 0.187 0.000 1.109 366 S CA -1.060 57.291 58.200 0.251 0.000 0.905 366 S CB 2.707 65.988 63.200 0.135 0.000 1.081 366 S HN 0.861 nan 8.310 nan 0.000 0.477 367 R N -0.571 120.036 120.500 0.179 0.000 2.710 367 R HA 0.649 4.963 4.340 -0.044 0.000 0.270 367 R C -0.670 175.692 176.300 0.103 0.000 1.021 367 R CA -0.809 55.342 56.100 0.085 0.000 0.889 367 R CB 0.496 30.774 30.300 -0.037 0.000 1.243 367 R HN 0.734 nan 8.270 nan 0.000 0.464 368 T N -0.427 114.162 114.554 0.058 0.000 2.906 368 T HA 0.037 4.360 4.350 -0.044 0.000 0.320 368 T C 1.008 175.742 174.700 0.057 0.000 1.088 368 T CA -0.345 61.783 62.100 0.047 0.000 1.120 368 T CB 0.515 69.385 68.868 0.005 0.000 1.000 368 T HN 0.616 nan 8.240 nan 0.000 0.550 369 M N 1.640 121.270 119.600 0.050 0.000 2.236 369 M HA 0.141 4.594 4.480 -0.044 0.000 0.266 369 M C 1.477 177.795 176.300 0.031 0.000 1.070 369 M CA 0.907 56.238 55.300 0.052 0.000 1.137 369 M CB -0.395 32.228 32.600 0.039 0.000 1.378 369 M HN 0.811 nan 8.290 nan 0.000 0.426 370 S N -0.125 115.583 115.700 0.013 0.000 2.565 370 S HA 0.105 4.548 4.470 -0.044 0.000 0.276 370 S C 1.036 175.631 174.600 -0.008 0.000 1.326 370 S CA -0.266 57.934 58.200 -0.001 0.000 1.045 370 S CB 0.702 63.894 63.200 -0.013 0.000 0.918 370 S HN 0.347 nan 8.310 nan 0.000 0.505 371 K N 2.100 122.495 120.400 -0.008 0.000 2.228 371 K HA 0.008 4.301 4.320 -0.044 0.000 0.202 371 K C 1.286 177.872 176.600 -0.024 0.000 1.051 371 K CA 1.326 57.607 56.287 -0.010 0.000 0.960 371 K CB 0.031 32.530 32.500 -0.001 0.000 0.743 371 K HN 0.636 nan 8.250 nan 0.000 0.458 372 T N -0.153 114.381 114.554 -0.033 0.000 2.987 372 T HA 0.127 4.451 4.350 -0.044 0.000 0.248 372 T C 0.332 174.990 174.700 -0.071 0.000 0.997 372 T CA 0.180 62.252 62.100 -0.046 0.000 1.013 372 T CB 0.568 69.414 68.868 -0.036 0.000 1.077 372 T HN -0.022 nan 8.240 nan 0.000 0.483 373 K N 1.217 121.574 120.400 -0.073 0.000 2.185 373 K HA 0.511 4.804 4.320 -0.044 0.000 0.240 373 K C -0.223 176.285 176.600 -0.153 0.000 0.983 373 K CA -0.765 55.457 56.287 -0.109 0.000 0.873 373 K CB 1.496 33.955 32.500 -0.069 0.000 1.118 373 K HN -0.103 nan 8.250 nan 0.000 0.441 374 R N 1.472 121.808 120.500 -0.274 0.000 4.609 374 R HA 0.195 4.509 4.340 -0.044 0.000 0.235 374 R C -0.467 175.734 176.300 -0.165 0.000 1.836 374 R CA 0.017 55.886 56.100 -0.385 0.000 1.564 374 R CB 0.012 29.697 30.300 -1.024 0.000 1.382 374 R HN 0.209 nan 8.270 nan 0.000 0.776 375 M N 0.619 120.186 119.600 -0.056 0.000 2.243 375 M HA 0.378 4.831 4.480 -0.044 0.000 0.324 375 M C 0.457 176.773 176.300 0.027 0.000 1.031 375 M CA -0.419 54.892 55.300 0.017 0.000 0.949 375 M CB 1.551 34.161 32.600 0.016 0.000 1.615 375 M HN 0.510 nan 8.290 nan 0.000 0.430 376 G N 3.017 111.847 108.800 0.051 0.000 2.758 376 G HA2 -0.001 3.932 3.960 -0.044 0.000 0.686 376 G HA3 -0.001 3.932 3.960 -0.044 0.000 0.686 376 G C -1.330 173.599 174.900 0.048 0.000 1.389 376 G CA -0.772 44.353 45.100 0.043 0.000 0.845 376 G HN 0.697 nan 8.290 nan 0.000 0.572 377 M N 0.699 120.318 119.600 0.031 0.000 2.255 377 M HA 0.644 5.097 4.480 -0.044 0.000 0.275 377 M C -0.002 176.295 176.300 -0.005 0.000 1.050 377 M CA 0.436 55.754 55.300 0.030 0.000 0.978 377 M CB 1.818 34.429 32.600 0.017 0.000 1.761 377 M HN 1.788 nan 8.290 nan 0.000 0.479 378 G N 3.404 112.242 108.800 0.063 0.000 2.416 378 G HA2 0.648 4.582 3.960 -0.044 0.000 0.329 378 G HA3 0.648 4.582 3.960 -0.044 0.000 0.329 378 G C -2.046 172.871 174.900 0.029 0.000 1.173 378 G CA -0.604 44.500 45.100 0.007 0.000 0.929 378 G HN 0.737 nan 8.290 nan 0.000 0.475 379 L N 1.673 122.792 121.223 -0.173 0.000 2.295 379 L HA 0.722 5.035 4.340 -0.044 0.000 0.285 379 L C -1.233 175.481 176.870 -0.261 0.000 1.035 379 L CA -0.840 53.945 54.840 -0.092 0.000 0.806 379 L CB 0.715 42.690 42.059 -0.140 0.000 1.214 379 L HN 0.523 nan 8.230 nan 0.000 0.426 380 Y N 3.278 123.597 120.300 0.033 0.000 2.570 380 Y HA 0.775 5.298 4.550 -0.044 0.000 0.345 380 Y C -0.559 175.270 175.900 -0.119 0.000 1.014 380 Y CA -0.759 57.331 58.100 -0.017 0.000 1.063 380 Y CB 2.285 40.744 38.460 -0.000 0.000 1.272 380 Y HN 0.403 nan 8.280 nan 0.000 0.477 381 V N 1.994 121.812 119.914 -0.160 0.000 2.932 381 V HA 0.607 4.700 4.120 -0.044 0.000 0.307 381 V C -1.738 174.113 176.094 -0.405 0.000 1.147 381 V CA -0.763 61.162 62.300 -0.624 0.000 0.951 381 V CB 2.153 33.066 31.823 -1.515 0.000 1.031 381 V HN 0.799 nan 8.190 nan 0.000 0.426 382 K N 4.146 124.282 120.400 -0.439 0.000 2.464 382 K HA 0.630 4.923 4.320 -0.044 0.000 0.253 382 K C -2.152 174.181 176.600 -0.445 0.000 0.933 382 K CA -0.597 55.507 56.287 -0.305 0.000 0.801 382 K CB 2.050 34.489 32.500 -0.102 0.000 1.271 382 K HN 0.673 nan 8.250 nan 0.000 0.430 383 Y N 2.936 123.180 120.300 -0.092 0.000 2.341 383 Y HA 0.225 4.749 4.550 -0.044 0.000 0.337 383 Y C 0.312 176.199 175.900 -0.022 0.000 1.014 383 Y CA 0.047 58.116 58.100 -0.052 0.000 1.111 383 Y CB 1.146 39.580 38.460 -0.044 0.000 1.194 383 Y HN 0.809 nan 8.280 nan 0.000 0.462 384 D N 0.618 121.101 120.400 0.138 0.000 3.582 384 D HA -0.156 4.458 4.640 -0.044 0.000 0.258 384 D C 0.639 176.955 176.300 0.027 0.000 1.930 384 D CA 1.666 55.715 54.000 0.082 0.000 1.144 384 D CB -0.826 40.024 40.800 0.082 0.000 0.858 384 D HN 1.090 nan 8.370 nan 0.000 1.045 385 G N 0.073 108.879 108.800 0.009 0.000 2.750 385 G HA2 0.043 3.976 3.960 -0.044 0.000 0.228 385 G HA3 0.043 3.976 3.960 -0.044 0.000 0.228 385 G C -0.967 173.897 174.900 -0.060 0.000 1.367 385 G CA 0.583 45.670 45.100 -0.021 0.000 0.871 385 G HN 0.868 nan 8.290 nan 0.000 0.560 386 D N 0.078 120.426 120.400 -0.086 0.000 2.505 386 D HA 0.580 5.193 4.640 -0.044 0.000 0.250 386 D C -1.312 174.869 176.300 -0.198 0.000 1.164 386 D CA -2.115 51.792 54.000 -0.155 0.000 0.870 386 D CB 1.728 42.479 40.800 -0.082 0.000 1.160 386 D HN -0.001 nan 8.370 nan 0.000 0.549 387 P HA -0.040 nan 4.420 nan 0.000 0.223 387 P C 0.993 178.163 177.300 -0.216 0.000 1.144 387 P CA 0.640 63.454 63.100 -0.478 0.000 0.783 387 P CB 0.143 31.155 31.700 -1.147 0.000 0.771 388 W N -0.142 121.021 121.300 -0.227 0.000 2.576 388 W HA 0.073 4.707 4.660 -0.044 0.000 0.270 388 W C 1.832 178.302 176.519 -0.082 0.000 1.255 388 W CA 1.733 59.009 57.345 -0.115 0.000 1.314 388 W CB -1.678 27.757 29.460 -0.042 0.000 1.101 388 W HN 0.136 nan 8.180 nan 0.000 0.595 389 T N -4.376 110.263 114.554 0.140 0.000 2.975 389 T HA 0.099 4.423 4.350 -0.044 0.000 0.257 389 T C -0.132 174.579 174.700 0.019 0.000 1.003 389 T CA -0.139 62.008 62.100 0.078 0.000 0.932 389 T CB -0.004 68.913 68.868 0.082 0.000 1.087 389 T HN -0.325 nan 8.240 nan 0.000 0.512 390 D N 2.997 123.388 120.400 -0.016 0.000 2.374 390 D HA 0.307 4.920 4.640 -0.044 0.000 0.240 390 D C 1.207 177.477 176.300 -0.050 0.000 1.229 390 D CA 0.032 54.008 54.000 -0.041 0.000 0.895 390 D CB 1.249 42.008 40.800 -0.067 0.000 1.046 390 D HN 0.384 nan 8.370 nan 0.000 0.498 391 S N 1.195 116.874 115.700 -0.035 0.000 2.522 391 S HA -0.062 4.381 4.470 -0.044 0.000 0.227 391 S C 0.656 175.215 174.600 -0.068 0.000 0.986 391 S CA -0.290 57.886 58.200 -0.040 0.000 0.929 391 S CB 0.115 63.303 63.200 -0.019 0.000 0.769 391 S HN 0.292 nan 8.310 nan 0.000 0.529 392 D N 2.971 123.332 120.400 -0.065 0.000 2.472 392 D HA 0.381 4.995 4.640 -0.044 0.000 0.237 392 D C 0.378 176.618 176.300 -0.101 0.000 1.141 392 D CA 0.536 54.495 54.000 -0.069 0.000 0.875 392 D CB 0.707 41.476 40.800 -0.051 0.000 1.192 392 D HN 0.463 nan 8.370 nan 0.000 0.450 393 A N 2.510 125.270 122.820 -0.100 0.000 2.511 393 A HA 0.144 4.437 4.320 -0.044 0.000 0.242 393 A C -0.053 177.475 177.584 -0.094 0.000 1.069 393 A CA -0.439 51.525 52.037 -0.121 0.000 0.763 393 A CB 0.130 19.075 19.000 -0.092 0.000 1.001 393 A HN 0.398 nan 8.150 nan 0.000 0.498 394 L N 1.832 122.985 121.223 -0.117 0.000 2.455 394 L HA 0.289 4.603 4.340 -0.044 0.000 0.272 394 L C 1.139 178.054 176.870 0.076 0.000 1.174 394 L CA 0.400 55.213 54.840 -0.045 0.000 0.869 394 L CB -0.078 41.934 42.059 -0.078 0.000 1.130 394 L HN 0.773 nan 8.230 nan 0.000 0.474 395 A N 4.306 127.144 122.820 0.030 0.000 2.491 395 A HA 0.223 4.517 4.320 -0.044 0.000 0.261 395 A C -0.012 177.576 177.584 0.008 0.000 1.101 395 A CA -0.415 51.633 52.037 0.018 0.000 0.772 395 A CB -0.293 18.693 19.000 -0.024 0.000 1.043 395 A HN 0.618 nan 8.150 nan 0.000 0.501 396 L N 3.882 125.074 121.223 -0.052 0.000 2.500 396 L HA 0.168 4.481 4.340 -0.044 0.000 0.272 396 L C 1.337 178.065 176.870 -0.237 0.000 1.149 396 L CA 1.192 55.819 54.840 -0.355 0.000 0.897 396 L CB 0.496 42.399 42.059 -0.259 0.000 1.178 396 L HN 0.756 nan 8.230 nan 0.000 0.473 397 S N 3.111 118.656 115.700 -0.258 0.000 2.427 397 S HA 0.491 4.935 4.470 -0.044 0.000 0.224 397 S C 0.587 175.166 174.600 -0.034 0.000 1.047 397 S CA 0.451 58.620 58.200 -0.050 0.000 0.953 397 S CB -0.055 63.214 63.200 0.114 0.000 0.824 397 S HN 0.991 nan 8.310 nan 0.000 0.502 398 G N -0.180 108.547 108.800 -0.121 0.000 2.489 398 G HA2 0.445 4.378 3.960 -0.044 0.000 0.291 398 G HA3 0.445 4.378 3.960 -0.044 0.000 0.291 398 G C -1.856 172.972 174.900 -0.121 0.000 1.487 398 G CA -0.544 44.515 45.100 -0.068 0.000 0.795 398 G HN 0.196 nan 8.290 nan 0.000 0.513 399 V N 2.114 121.992 119.914 -0.061 0.000 2.353 399 V HA 0.223 4.317 4.120 -0.044 0.000 0.264 399 V C 1.248 177.296 176.094 -0.078 0.000 1.049 399 V CA -0.053 62.208 62.300 -0.064 0.000 0.896 399 V CB 0.832 32.644 31.823 -0.018 0.000 1.025 399 V HN 0.789 nan 8.190 nan 0.000 0.475 400 M N 3.857 123.329 119.600 -0.212 0.000 2.334 400 M HA 0.116 4.570 4.480 -0.044 0.000 0.266 400 M C 0.038 176.266 176.300 -0.120 0.000 1.082 400 M CA 1.180 56.223 55.300 -0.428 0.000 1.141 400 M CB 0.381 32.435 32.600 -0.909 0.000 1.380 400 M HN 0.440 nan 8.290 nan 0.000 0.440 401 V N 0.702 120.580 119.914 -0.060 0.000 2.569 401 V HA 0.210 4.303 4.120 -0.044 0.000 0.301 401 V C -0.012 176.086 176.094 0.007 0.000 1.044 401 V CA -1.157 61.147 62.300 0.006 0.000 0.874 401 V CB 1.740 33.583 31.823 0.032 0.000 1.002 401 V HN 0.378 nan 8.190 nan 0.000 0.424 402 S N 4.547 120.251 115.700 0.007 0.000 2.580 402 S HA 0.145 4.589 4.470 -0.044 0.000 0.266 402 S C 1.145 175.755 174.600 0.017 0.000 1.354 402 S CA 0.033 58.238 58.200 0.007 0.000 1.008 402 S CB 0.530 63.729 63.200 -0.002 0.000 0.898 402 S HN 0.740 nan 8.310 nan 0.000 0.555 403 M N 0.725 120.335 119.600 0.017 0.000 2.279 403 M HA -0.024 4.430 4.480 -0.044 0.000 0.264 403 M C 1.460 177.773 176.300 0.022 0.000 1.062 403 M CA 1.653 56.965 55.300 0.020 0.000 1.099 403 M CB -0.926 31.683 32.600 0.016 0.000 1.394 403 M HN 0.824 nan 8.290 nan 0.000 0.426 404 E N 0.242 120.453 120.200 0.018 0.000 2.427 404 E HA 0.016 4.339 4.350 -0.044 0.000 0.196 404 E C 0.088 176.704 176.600 0.028 0.000 1.028 404 E CA 0.504 56.915 56.400 0.018 0.000 0.864 404 E CB 0.033 29.739 29.700 0.009 0.000 0.813 404 E HN 0.461 nan 8.360 nan 0.000 0.514 405 E N 0.647 120.867 120.200 0.033 0.000 2.212 405 E HA 0.259 4.582 4.350 -0.044 0.000 0.270 405 E C -2.402 174.246 176.600 0.080 0.000 0.956 405 E CA -2.482 53.946 56.400 0.046 0.000 0.825 405 E CB 1.183 30.904 29.700 0.035 0.000 1.167 405 E HN -0.059 nan 8.360 nan 0.000 0.400 406 P HA 0.161 nan 4.420 nan 0.000 0.276 406 P C -0.424 177.020 177.300 0.241 0.000 1.230 406 P CA -0.320 62.908 63.100 0.213 0.000 0.776 406 P CB 0.696 32.521 31.700 0.208 0.000 0.888 407 G N 2.439 111.406 108.800 0.278 0.000 2.990 407 G HA2 0.390 4.324 3.960 -0.044 0.000 0.300 407 G HA3 0.390 4.324 3.960 -0.044 0.000 0.300 407 G C -0.804 174.267 174.900 0.285 0.000 1.498 407 G CA -0.400 44.843 45.100 0.240 0.000 1.074 407 G HN 0.353 nan 8.290 nan 0.000 0.542 408 W N 0.993 122.361 121.300 0.115 0.000 2.953 408 W HA 0.489 5.124 4.660 -0.042 0.000 0.645 408 W C 0.251 176.976 176.519 0.343 0.000 2.257 408 W CA -0.379 57.081 57.345 0.192 0.000 0.975 408 W CB -0.455 29.070 29.460 0.109 0.000 3.159 408 W HN 0.302 nan 8.180 nan 0.000 0.653 409 Y N 1.724 122.289 120.300 0.442 0.000 2.480 409 Y HA 0.284 4.807 4.550 -0.044 0.000 0.338 409 Y C 0.758 176.861 175.900 0.337 0.000 1.220 409 Y CA -1.034 57.279 58.100 0.355 0.000 1.430 409 Y CB 0.001 38.695 38.460 0.389 0.000 1.311 409 Y HN -0.015 nan 8.280 nan 0.000 0.575 410 S N 3.063 119.004 115.700 0.402 0.000 2.632 410 S HA 0.926 5.369 4.470 -0.044 0.000 0.289 410 S C -1.187 173.628 174.600 0.358 0.000 1.115 410 S CA -0.855 57.504 58.200 0.265 0.000 0.889 410 S CB 2.234 65.513 63.200 0.133 0.000 1.116 410 S HN 0.491 nan 8.310 nan 0.000 0.486 411 F N -1.962 118.171 119.950 0.304 0.000 2.654 411 F HA 0.884 5.384 4.527 -0.044 0.000 0.308 411 F C -0.236 175.782 175.800 0.364 0.000 1.108 411 F CA -0.992 57.197 58.000 0.315 0.000 0.957 411 F CB 0.929 40.137 39.000 0.348 0.000 1.309 411 F HN 0.885 nan 8.300 nan 0.000 0.446 412 G N 0.996 110.107 108.800 0.518 0.000 2.400 412 G HA2 0.729 4.662 3.960 -0.044 0.000 0.333 412 G HA3 0.729 4.662 3.960 -0.044 0.000 0.333 412 G C -1.758 173.511 174.900 0.616 0.000 1.143 412 G CA -0.903 44.434 45.100 0.396 0.000 0.914 412 G HN 1.131 nan 8.290 nan 0.000 0.480 413 F N -1.325 118.796 119.950 0.286 0.000 2.713 413 F HA 0.747 5.249 4.527 -0.042 0.000 0.311 413 F C -0.995 174.916 175.800 0.185 0.000 1.141 413 F CA -1.351 56.816 58.000 0.278 0.000 0.939 413 F CB 1.500 40.729 39.000 0.382 0.000 1.325 413 F HN 0.422 nan 8.300 nan 0.000 0.453 414 E N 2.321 122.674 120.200 0.254 0.000 2.234 414 E HA 0.531 4.855 4.350 -0.044 0.000 0.266 414 E C -1.100 175.601 176.600 0.167 0.000 0.877 414 E CA -0.840 55.601 56.400 0.068 0.000 0.758 414 E CB 3.037 32.795 29.700 0.097 0.000 1.170 414 E HN 0.521 nan 8.360 nan 0.000 0.415 415 I N 2.315 122.919 120.570 0.057 0.000 2.428 415 I HA 0.197 4.341 4.170 -0.044 0.000 0.289 415 I C 0.009 176.158 176.117 0.053 0.000 1.019 415 I CA -0.791 60.573 61.300 0.106 0.000 1.351 415 I CB 0.651 38.693 38.000 0.070 0.000 1.412 415 I HN 0.158 nan 8.210 nan 0.000 0.513 416 K N 4.374 124.811 120.400 0.062 0.000 2.266 416 K HA 0.212 4.506 4.320 -0.044 0.000 0.274 416 K C -0.437 176.174 176.600 0.018 0.000 1.090 416 K CA -0.338 55.970 56.287 0.035 0.000 0.925 416 K CB 0.141 32.660 32.500 0.032 0.000 1.225 416 K HN 0.373 nan 8.250 nan 0.000 0.458 417 D N 1.390 121.793 120.400 0.005 0.000 2.433 417 D HA 0.114 4.727 4.640 -0.044 0.000 0.255 417 D C 0.804 177.104 176.300 0.000 0.000 1.226 417 D CA -0.125 53.873 54.000 -0.003 0.000 1.015 417 D CB 0.947 41.738 40.800 -0.014 0.000 1.091 417 D HN 0.246 nan 8.370 nan 0.000 0.527 418 K N -0.235 120.163 120.400 -0.002 0.000 2.103 418 K HA -0.121 4.173 4.320 -0.044 0.000 0.207 418 K C 1.110 177.711 176.600 0.000 0.000 1.048 418 K CA 1.338 57.624 56.287 -0.001 0.000 0.930 418 K CB 0.146 32.644 32.500 -0.003 0.000 0.716 418 K HN 0.280 nan 8.250 nan 0.000 0.444 419 K N -1.150 119.249 120.400 -0.001 0.000 2.517 419 K HA 0.101 4.395 4.320 -0.044 0.000 0.210 419 K C -0.171 176.429 176.600 0.000 0.000 1.166 419 K CA -0.000 56.286 56.287 -0.001 0.000 1.030 419 K CB 1.251 33.749 32.500 -0.003 0.000 0.974 419 K HN 0.243 nan 8.250 nan 0.000 0.585 420 c N -1.136 117.464 118.600 -0.001 0.000 3.318 420 c HA 0.606 5.150 4.570 -0.044 0.000 0.322 420 c C -1.702 172.387 174.090 -0.002 0.000 1.398 420 c CA -1.184 55.145 56.329 -0.001 0.000 1.339 420 c CB 1.554 44.061 42.510 -0.004 0.000 1.668 420 c HN -0.017 nan 8.230 nan 0.000 0.462 421 D N 0.655 121.054 120.400 -0.001 0.000 2.248 421 D HA 0.610 5.223 4.640 -0.044 0.000 0.246 421 D C -0.806 175.472 176.300 -0.036 0.000 1.027 421 D CA -0.151 53.848 54.000 -0.002 0.000 0.853 421 D CB 2.163 42.975 40.800 0.021 0.000 1.243 421 D HN 0.545 nan 8.370 nan 0.000 0.462 422 V N 4.279 124.153 119.914 -0.067 0.000 2.328 422 V HA 0.316 4.410 4.120 -0.044 0.000 0.278 422 V C -2.158 173.797 176.094 -0.231 0.000 1.021 422 V CA -1.559 60.649 62.300 -0.153 0.000 0.838 422 V CB 1.432 33.157 31.823 -0.165 0.000 0.999 422 V HN 0.373 nan 8.190 nan 0.000 0.447 423 P HA 0.395 nan 4.420 nan 0.000 0.279 423 P C -0.814 176.157 177.300 -0.549 0.000 1.239 423 P CA -0.204 62.725 63.100 -0.285 0.000 0.789 423 P CB 1.171 32.789 31.700 -0.136 0.000 0.933 424 c N 3.397 121.715 118.600 -0.471 0.000 3.086 424 c HA 0.564 5.107 4.570 -0.044 0.000 0.311 424 c C -0.500 173.470 174.090 -0.200 0.000 1.260 424 c CA -0.497 55.504 56.329 -0.547 0.000 1.426 424 c CB 1.756 43.532 42.510 -1.224 0.000 1.826 424 c HN 0.452 nan 8.230 nan 0.000 0.474 425 I N 2.182 122.821 120.570 0.115 0.000 2.465 425 I HA 0.567 4.711 4.170 -0.044 0.000 0.291 425 I C 0.471 176.630 176.117 0.069 0.000 1.014 425 I CA 0.322 61.690 61.300 0.112 0.000 1.093 425 I CB 1.460 39.531 38.000 0.118 0.000 1.267 425 I HN 0.908 nan 8.210 nan 0.000 0.431 426 G N 6.520 115.136 108.800 -0.307 0.000 2.400 426 G HA2 0.781 4.714 3.960 -0.044 0.000 0.333 426 G HA3 0.781 4.714 3.960 -0.044 0.000 0.333 426 G C -0.909 173.576 174.900 -0.691 0.000 1.143 426 G CA -0.417 44.296 45.100 -0.645 0.000 0.914 426 G HN 0.458 nan 8.290 nan 0.000 0.480 427 I N 0.802 121.278 120.570 -0.156 0.000 2.418 427 I HA 0.242 4.386 4.170 -0.044 0.000 0.287 427 I C 0.144 176.397 176.117 0.227 0.000 1.008 427 I CA -0.626 60.706 61.300 0.053 0.000 1.104 427 I CB 2.320 40.376 38.000 0.093 0.000 1.264 427 I HN 0.496 nan 8.210 nan 0.000 0.438 428 E N 7.630 128.043 120.200 0.355 0.000 2.299 428 E HA 0.244 4.567 4.350 -0.044 0.000 0.272 428 E C -0.973 175.749 176.600 0.202 0.000 1.043 428 E CA -0.127 56.461 56.400 0.312 0.000 0.895 428 E CB 0.649 30.572 29.700 0.371 0.000 1.011 428 E HN 0.525 nan 8.360 nan 0.000 0.432 429 M N 5.196 124.827 119.600 0.052 0.000 2.016 429 M HA 0.225 4.679 4.480 -0.044 0.000 0.315 429 M C -0.914 175.158 176.300 -0.379 0.000 0.930 429 M CA -0.764 54.510 55.300 -0.044 0.000 0.899 429 M CB 1.567 34.156 32.600 -0.018 0.000 1.401 429 M HN 0.182 nan 8.290 nan 0.000 0.386 430 V N 3.019 122.566 119.914 -0.613 0.000 2.614 430 V HA 0.065 4.158 4.120 -0.044 0.000 0.291 430 V C 0.472 176.056 176.094 -0.850 0.000 1.049 430 V CA -0.228 61.466 62.300 -1.011 0.000 1.038 430 V CB 0.389 30.993 31.823 -2.033 0.000 0.980 430 V HN 0.593 nan 8.190 nan 0.000 0.481 431 H N 3.243 121.989 119.070 -0.540 0.000 2.820 431 H HA 0.293 4.822 4.556 -0.045 0.000 0.278 431 H C -0.661 174.265 175.328 -0.670 0.000 1.142 431 H CA -0.486 55.254 56.048 -0.513 0.000 1.346 431 H CB 0.684 30.128 29.762 -0.528 0.000 1.438 431 H HN 0.584 nan 8.280 nan 0.000 0.473 432 D N 2.051 122.245 120.400 -0.343 0.000 2.414 432 D HA 0.260 4.873 4.640 -0.044 0.000 0.232 432 D C 0.789 177.019 176.300 -0.115 0.000 1.070 432 D CA -0.624 53.279 54.000 -0.162 0.000 0.839 432 D CB 1.056 41.908 40.800 0.086 0.000 1.079 432 D HN 0.706 nan 8.370 nan 0.000 0.521 433 G N 2.021 110.722 108.800 -0.166 0.000 3.969 433 G HA2 0.540 4.473 3.960 -0.044 0.000 0.291 433 G HA3 0.540 4.473 3.960 -0.044 0.000 0.291 433 G C 0.674 175.513 174.900 -0.101 0.000 1.016 433 G CA 0.122 45.120 45.100 -0.170 0.000 0.819 433 G HN 0.889 nan 8.290 nan 0.000 0.493 434 G N 1.123 109.895 108.800 -0.046 0.000 2.728 434 G HA2 -0.196 3.738 3.960 -0.044 0.000 0.294 434 G HA3 -0.196 3.738 3.960 -0.044 0.000 0.294 434 G C 0.833 175.690 174.900 -0.072 0.000 1.342 434 G CA 0.120 45.194 45.100 -0.043 0.000 0.866 434 G HN 0.807 nan 8.290 nan 0.000 0.534 435 K N -0.428 119.934 120.400 -0.064 0.000 2.366 435 K HA 0.160 4.454 4.320 -0.044 0.000 0.198 435 K C 1.226 177.816 176.600 -0.016 0.000 1.044 435 K CA 1.566 57.817 56.287 -0.059 0.000 0.973 435 K CB 0.199 32.667 32.500 -0.053 0.000 0.767 435 K HN 0.364 nan 8.250 nan 0.000 0.475 436 E N 1.299 121.492 120.200 -0.012 0.000 2.494 436 E HA 0.016 4.339 4.350 -0.044 0.000 0.193 436 E C 0.189 176.815 176.600 0.043 0.000 1.074 436 E CA 0.376 56.787 56.400 0.019 0.000 0.867 436 E CB 0.546 30.252 29.700 0.010 0.000 0.924 436 E HN 0.351 nan 8.360 nan 0.000 0.502 437 T N -0.883 113.670 114.554 -0.001 0.000 2.647 437 T HA 0.350 4.673 4.350 -0.044 0.000 0.295 437 T C -1.182 173.460 174.700 -0.096 0.000 1.126 437 T CA -0.982 61.102 62.100 -0.028 0.000 1.040 437 T CB 0.632 69.388 68.868 -0.186 0.000 1.472 437 T HN 0.196 nan 8.240 nan 0.000 0.500 438 W N 1.499 122.549 121.300 -0.415 0.000 2.129 438 W HA 0.518 5.155 4.660 -0.039 0.000 0.349 438 W C -0.499 175.906 176.519 -0.190 0.000 1.279 438 W CA -0.487 56.583 57.345 -0.458 0.000 1.306 438 W CB -0.259 28.615 29.460 -0.976 0.000 1.140 438 W HN 0.661 nan 8.180 nan 0.000 0.613 439 H N 1.152 120.232 119.070 0.016 0.000 3.172 439 H HA 0.326 4.856 4.556 -0.044 0.000 0.322 439 H C -1.316 174.052 175.328 0.066 0.000 1.003 439 H CA 0.086 56.068 56.048 -0.111 0.000 1.466 439 H CB 1.877 31.564 29.762 -0.124 0.000 1.673 439 H HN 0.530 nan 8.280 nan 0.000 0.512 440 S N 2.961 118.571 115.700 -0.149 0.000 2.843 440 S HA 0.883 5.326 4.470 -0.044 0.000 0.301 440 S C -1.671 172.891 174.600 -0.063 0.000 1.206 440 S CA 0.050 58.270 58.200 0.032 0.000 0.875 440 S CB 1.730 65.067 63.200 0.229 0.000 1.248 440 S HN 0.809 nan 8.310 nan 0.000 0.555 441 A N 0.271 123.171 122.820 0.132 0.000 2.520 441 A HA 0.875 5.168 4.320 -0.044 0.000 0.298 441 A C -0.450 177.227 177.584 0.154 0.000 1.051 441 A CA -0.089 51.906 52.037 -0.069 0.000 0.690 441 A CB 1.058 19.984 19.000 -0.124 0.000 1.281 441 A HN 1.403 nan 8.150 nan 0.000 0.402 442 A N 0.543 123.379 122.820 0.027 0.000 2.252 442 A HA 0.836 5.130 4.320 -0.044 0.000 0.305 442 A C 0.136 177.815 177.584 0.158 0.000 1.097 442 A CA -0.231 51.905 52.037 0.165 0.000 0.849 442 A CB 0.419 19.503 19.000 0.141 0.000 1.142 442 A HN 1.026 nan 8.150 nan 0.000 0.499 443 T N 1.043 115.718 114.554 0.201 0.000 2.847 443 T HA 0.616 4.939 4.350 -0.044 0.000 0.291 443 T C -0.254 174.534 174.700 0.147 0.000 0.998 443 T CA 0.093 62.320 62.100 0.212 0.000 0.967 443 T CB 1.287 70.300 68.868 0.241 0.000 0.954 443 T HN 1.066 nan 8.240 nan 0.000 0.441 444 A N 3.449 126.369 122.820 0.166 0.000 2.312 444 A HA 0.852 5.146 4.320 -0.044 0.000 0.326 444 A C -0.612 177.100 177.584 0.214 0.000 1.172 444 A CA -0.649 51.496 52.037 0.181 0.000 0.821 444 A CB 0.222 19.364 19.000 0.237 0.000 1.166 444 A HN 0.771 nan 8.150 nan 0.000 0.493 445 I N 1.684 122.373 120.570 0.198 0.000 2.447 445 I HA 0.357 4.501 4.170 -0.044 0.000 0.287 445 I C -1.114 175.096 176.117 0.155 0.000 1.023 445 I CA 0.077 61.519 61.300 0.236 0.000 1.083 445 I CB 1.436 39.571 38.000 0.225 0.000 1.245 445 I HN 0.621 nan 8.210 nan 0.000 0.434 446 Y N 4.188 124.546 120.300 0.097 0.000 2.377 446 Y HA 0.668 5.192 4.550 -0.043 0.000 0.339 446 Y C -0.096 175.772 175.900 -0.054 0.000 1.011 446 Y CA -0.545 57.612 58.100 0.095 0.000 1.093 446 Y CB 1.890 40.483 38.460 0.222 0.000 1.201 446 Y HN 0.473 nan 8.280 nan 0.000 0.455 447 c N 3.073 121.538 118.600 -0.225 0.000 2.802 447 c HA 0.414 4.957 4.570 -0.044 0.000 0.307 447 c C -0.488 172.917 174.090 -1.143 0.000 1.222 447 c CA -1.155 54.733 56.329 -0.736 0.000 1.580 447 c CB 1.642 43.886 42.510 -0.443 0.000 2.119 447 c HN 0.734 nan 8.230 nan 0.000 0.479 448 L N 4.256 124.497 121.223 -1.637 0.000 2.477 448 L HA 0.433 4.746 4.340 -0.044 0.000 0.272 448 L C -0.052 176.533 176.870 -0.474 0.000 1.157 448 L CA 1.228 55.435 54.840 -1.054 0.000 0.889 448 L CB -0.126 41.426 42.059 -0.844 0.000 1.158 448 L HN 0.766 nan 8.230 nan 0.000 0.473 449 M N 4.717 124.149 119.600 -0.279 0.000 2.265 449 M HA 0.669 5.122 4.480 -0.044 0.000 0.262 449 M C 0.097 176.352 176.300 -0.075 0.000 1.026 449 M CA -0.160 55.047 55.300 -0.155 0.000 0.987 449 M CB 1.198 33.710 32.600 -0.146 0.000 1.937 449 M HN 0.758 nan 8.290 nan 0.000 0.481 450 G N 2.867 111.639 108.800 -0.047 0.000 2.645 450 G HA2 -0.133 3.801 3.960 -0.044 0.000 0.239 450 G HA3 -0.133 3.801 3.960 -0.044 0.000 0.239 450 G C -0.551 174.362 174.900 0.021 0.000 1.331 450 G CA -0.070 45.022 45.100 -0.013 0.000 0.890 450 G HN 1.617 nan 8.290 nan 0.000 0.572 451 S N -0.989 114.729 115.700 0.030 0.000 2.726 451 S HA 1.046 5.489 4.470 -0.044 0.000 0.308 451 S C 0.886 175.521 174.600 0.060 0.000 1.115 451 S CA 0.653 58.886 58.200 0.054 0.000 0.965 451 S CB 1.687 64.911 63.200 0.040 0.000 1.145 451 S HN 3.021 nan 8.310 nan 0.000 0.532 452 G N 0.145 108.990 108.800 0.074 0.000 2.443 452 G HA2 0.162 4.095 3.960 -0.044 0.000 0.209 452 G HA3 0.162 4.095 3.960 -0.044 0.000 0.209 452 G C -1.582 173.378 174.900 0.100 0.000 1.176 452 G CA -0.078 45.064 45.100 0.069 0.000 1.074 452 G HN 1.281 nan 8.290 nan 0.000 0.577 453 Q N -0.321 119.534 119.800 0.093 0.000 2.451 453 Q HA 0.700 5.013 4.340 -0.044 0.000 0.281 453 Q C -0.296 175.777 176.000 0.123 0.000 1.099 453 Q CA -1.069 54.803 55.803 0.115 0.000 0.806 453 Q CB 2.323 31.115 28.738 0.090 0.000 1.419 453 Q HN 1.307 nan 8.270 nan 0.000 0.427 454 L N 1.767 123.083 121.223 0.156 0.000 2.540 454 L HA -0.120 4.194 4.340 -0.044 0.000 0.276 454 L C -0.061 176.912 176.870 0.171 0.000 1.212 454 L CA 0.018 54.971 54.840 0.189 0.000 0.893 454 L CB 0.295 42.477 42.059 0.204 0.000 1.138 454 L HN 0.604 nan 8.230 nan 0.000 0.491 455 L N 5.170 126.508 121.223 0.191 0.000 2.467 455 L HA 0.273 4.587 4.340 -0.044 0.000 0.213 455 L C -0.259 176.798 176.870 0.312 0.000 1.053 455 L CA 0.705 55.644 54.840 0.164 0.000 0.847 455 L CB -0.289 41.798 42.059 0.047 0.000 1.075 455 L HN 0.578 nan 8.230 nan 0.000 0.479 456 W N 1.079 122.458 121.300 0.131 0.000 3.032 456 W HA 0.335 4.967 4.660 -0.046 0.000 0.335 456 W C -0.340 176.309 176.519 0.217 0.000 1.154 456 W CA -1.705 55.715 57.345 0.126 0.000 1.204 456 W CB 1.175 30.680 29.460 0.075 0.000 1.416 456 W HN 0.050 nan 8.180 nan 0.000 0.521 457 D N 0.733 121.249 120.400 0.194 0.000 2.423 457 D HA 0.481 5.094 4.640 -0.044 0.000 0.255 457 D C -0.738 175.596 176.300 0.057 0.000 1.174 457 D CA -0.142 53.937 54.000 0.131 0.000 1.008 457 D CB 1.454 42.258 40.800 0.007 0.000 1.101 457 D HN 0.097 nan 8.370 nan 0.000 0.516 458 T N -0.287 114.330 114.554 0.105 0.000 2.841 458 T HA 0.489 4.813 4.350 -0.044 0.000 0.283 458 T C -0.218 174.487 174.700 0.009 0.000 1.000 458 T CA -0.763 61.377 62.100 0.068 0.000 0.977 458 T CB 1.449 70.436 68.868 0.199 0.000 0.979 458 T HN 0.485 nan 8.240 nan 0.000 0.446 459 V N 0.612 120.507 119.914 -0.033 0.000 2.864 459 V HA 0.714 4.808 4.120 -0.044 0.000 0.314 459 V C 1.153 177.256 176.094 0.016 0.000 1.073 459 V CA -0.449 61.840 62.300 -0.020 0.000 0.956 459 V CB 1.384 33.170 31.823 -0.062 0.000 1.023 459 V HN 0.949 nan 8.190 nan 0.000 0.435 460 T N -0.902 113.681 114.554 0.049 0.000 2.978 460 T HA 0.234 4.558 4.350 -0.044 0.000 0.262 460 T C 1.665 176.404 174.700 0.065 0.000 1.063 460 T CA 1.453 63.613 62.100 0.099 0.000 1.140 460 T CB -0.410 68.593 68.868 0.224 0.000 0.886 460 T HN 2.590 nan 8.240 nan 0.000 0.470 461 G N 0.632 109.453 108.800 0.035 0.000 2.155 461 G HA2 -0.209 3.725 3.960 -0.044 0.000 0.257 461 G HA3 -0.209 3.725 3.960 -0.044 0.000 0.257 461 G C 0.056 174.955 174.900 -0.001 0.000 0.983 461 G CA 0.123 45.224 45.100 0.000 0.000 0.676 461 G HN 0.774 nan 8.290 nan 0.000 0.528 462 V N 1.293 121.231 119.914 0.041 0.000 2.383 462 V HA 0.457 4.550 4.120 -0.044 0.000 0.275 462 V C 0.023 176.130 176.094 0.022 0.000 1.036 462 V CA -0.579 61.728 62.300 0.012 0.000 0.889 462 V CB 1.760 33.558 31.823 -0.041 0.000 0.985 462 V HN 0.357 nan 8.190 nan 0.000 0.459 463 D N 4.948 125.356 120.400 0.013 0.000 2.347 463 D HA 0.259 4.873 4.640 -0.044 0.000 0.235 463 D C 0.860 177.188 176.300 0.046 0.000 1.149 463 D CA -0.250 53.761 54.000 0.020 0.000 0.850 463 D CB 1.439 42.249 40.800 0.017 0.000 1.061 463 D HN 0.482 nan 8.370 nan 0.000 0.487 464 M N 2.679 122.287 119.600 0.013 0.000 2.549 464 M HA -0.051 4.402 4.480 -0.044 0.000 0.260 464 M C 1.708 178.053 176.300 0.076 0.000 1.076 464 M CA 0.484 55.793 55.300 0.015 0.000 1.090 464 M CB 0.165 32.611 32.600 -0.256 0.000 1.418 464 M HN 0.480 nan 8.290 nan 0.000 0.486 465 A N 0.347 123.198 122.820 0.051 0.000 2.119 465 A HA 0.149 4.442 4.320 -0.044 0.000 0.216 465 A C 1.194 178.832 177.584 0.090 0.000 1.152 465 A CA 0.415 52.488 52.037 0.060 0.000 0.708 465 A CB -0.196 18.823 19.000 0.033 0.000 0.805 465 A HN 0.347 nan 8.150 nan 0.000 0.460 466 L N 0.000 121.281 121.223 0.097 0.000 2.949 466 L HA 0.000 4.314 4.340 -0.044 0.000 0.249 466 L CA 0.000 54.888 54.840 0.079 0.000 0.813 466 L CB 0.000 42.090 42.059 0.051 0.000 0.961 466 L HN 0.000 nan 8.230 nan 0.000 0.502