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_M 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 0.000 177.182 177.300 -0.196 0.000 1.155 78 P CA 0.000 63.036 63.100 -0.107 0.000 0.800 78 P CB 0.000 31.648 31.700 -0.087 0.000 0.726 79 E N -0.207 119.885 120.200 -0.180 0.000 2.410 79 E HA 0.588 4.938 4.350 -0.001 0.000 0.269 79 E C -1.173 175.316 176.600 -0.185 0.000 0.937 79 E CA -0.538 55.706 56.400 -0.260 0.000 0.793 79 E CB 0.882 30.526 29.700 -0.093 0.000 1.314 79 E HN 0.426 nan 8.360 nan 0.000 0.447 80 W N 1.349 122.653 121.300 0.006 0.000 2.193 80 W HA 0.175 4.835 4.660 -0.001 0.000 0.338 80 W C 0.589 177.049 176.519 -0.098 0.000 1.310 80 W CA -0.369 56.920 57.345 -0.094 0.000 1.243 80 W CB 0.375 29.713 29.460 -0.204 0.000 1.165 80 W HN 0.326 nan 8.180 nan 0.000 0.566 81 T N 0.034 114.641 114.554 0.088 0.000 2.918 81 T HA 0.570 4.920 4.350 -0.001 0.000 0.283 81 T C -1.031 173.521 174.700 -0.246 0.000 1.001 81 T CA -0.586 61.532 62.100 0.029 0.000 1.041 81 T CB 1.066 69.964 68.868 0.050 0.000 1.028 81 T HN 0.348 nan 8.240 nan 0.000 0.511 82 Y N -0.037 120.228 120.300 -0.059 0.000 2.581 82 Y HA 0.524 5.074 4.550 -0.001 0.000 0.345 82 Y C -2.340 173.415 175.900 -0.243 0.000 1.036 82 Y CA -2.686 55.295 58.100 -0.198 0.000 1.042 82 Y CB 1.943 40.315 38.460 -0.146 0.000 1.289 82 Y HN 0.519 nan 8.280 nan 0.000 0.471 83 P HA 0.285 nan 4.420 nan 0.000 0.271 83 P C -1.080 176.174 177.300 -0.075 0.000 1.216 83 P CA -0.159 62.817 63.100 -0.208 0.000 0.776 83 P CB 1.226 32.691 31.700 -0.392 0.000 0.881 84 R N 1.154 121.642 120.500 -0.020 0.000 2.960 84 R HA 0.564 4.904 4.340 -0.001 0.000 0.249 84 R C -0.278 176.026 176.300 0.007 0.000 1.192 84 R CA -1.278 54.817 56.100 -0.008 0.000 1.035 84 R CB 0.053 30.355 30.300 0.004 0.000 1.234 84 R HN 0.219 nan 8.270 nan 0.000 0.493 85 L N 1.067 122.294 121.223 0.008 0.000 2.559 85 L HA 0.019 4.358 4.340 -0.001 0.000 0.282 85 L C 0.002 176.892 176.870 0.033 0.000 1.232 85 L CA 0.976 55.831 54.840 0.024 0.000 0.885 85 L CB 0.433 42.503 42.059 0.019 0.000 1.131 85 L HN 0.582 nan 8.230 nan 0.000 0.498 86 S N 1.183 116.915 115.700 0.053 0.000 2.585 86 S HA 0.156 4.626 4.470 -0.001 0.000 0.273 86 S C 0.025 174.647 174.600 0.036 0.000 1.339 86 S CA -0.966 57.264 58.200 0.050 0.000 1.028 86 S CB 0.420 63.669 63.200 0.082 0.000 0.906 86 S HN 0.681 nan 8.310 nan 0.000 0.528 87 c N 3.437 122.045 118.600 0.013 0.000 2.703 87 c HA 0.226 4.796 4.570 -0.001 0.000 0.411 87 c C -1.688 172.412 174.090 0.018 0.000 1.290 87 c CA -1.003 55.328 56.329 0.003 0.000 2.054 87 c CB -1.086 41.410 42.510 -0.023 0.000 2.732 87 c HN 0.621 nan 8.230 nan 0.000 0.650 88 P HA 0.467 nan 4.420 nan 0.000 0.269 88 P C 0.028 177.346 177.300 0.030 0.000 1.215 88 P CA 0.853 63.972 63.100 0.032 0.000 0.780 88 P CB 0.335 32.048 31.700 0.021 0.000 0.898 89 G N -0.402 108.436 108.800 0.063 0.000 2.358 89 G HA2 0.359 4.319 3.960 -0.001 0.000 0.303 89 G HA3 0.359 4.319 3.960 -0.001 0.000 0.303 89 G C -0.366 174.632 174.900 0.162 0.000 1.537 89 G CA -0.021 45.122 45.100 0.072 0.000 0.928 89 G HN 0.529 nan 8.290 nan 0.000 0.656 90 S N -1.781 114.036 115.700 0.196 0.000 2.911 90 S HA 0.609 5.078 4.470 -0.001 0.000 0.261 90 S C 0.270 175.122 174.600 0.419 0.000 1.021 90 S CA 0.832 59.224 58.200 0.320 0.000 1.222 90 S CB 0.998 64.316 63.200 0.198 0.000 1.171 90 S HN 1.640 nan 8.310 nan 0.000 0.669 91 T N 1.015 115.745 114.554 0.293 0.000 2.932 91 T HA 0.647 4.997 4.350 -0.001 0.000 0.318 91 T C -1.860 172.948 174.700 0.179 0.000 1.265 91 T CA -0.397 61.876 62.100 0.289 0.000 1.036 91 T CB 0.769 69.769 68.868 0.221 0.000 1.209 91 T HN 0.080 nan 8.240 nan 0.000 0.484 92 F N 2.924 122.742 119.950 -0.221 0.000 2.371 92 F HA 0.633 5.159 4.527 -0.001 0.000 0.329 92 F C 0.890 176.704 175.800 0.024 0.000 1.107 92 F CA -0.468 57.421 58.000 -0.184 0.000 1.137 92 F CB 1.180 40.041 39.000 -0.231 0.000 1.214 92 F HN 0.376 nan 8.300 nan 0.000 0.536 93 Q N 0.732 120.615 119.800 0.137 0.000 2.451 93 Q HA 0.229 4.568 4.340 -0.001 0.000 0.281 93 Q C -0.849 175.108 176.000 -0.072 0.000 1.099 93 Q CA -1.180 54.693 55.803 0.116 0.000 0.806 93 Q CB 2.436 31.182 28.738 0.012 0.000 1.419 93 Q HN 0.524 nan 8.270 nan 0.000 0.427 94 K N 0.572 120.813 120.400 -0.265 0.000 2.436 94 K HA 0.191 4.511 4.320 -0.001 0.000 0.282 94 K C 0.153 176.518 176.600 -0.391 0.000 1.044 94 K CA 0.500 56.305 56.287 -0.803 0.000 1.028 94 K CB 0.381 32.641 32.500 -0.401 0.000 0.919 94 K HN 0.699 nan 8.250 nan 0.000 0.474 95 A N 4.843 127.424 122.820 -0.398 0.000 1.944 95 A HA 0.210 4.530 4.320 -0.001 0.000 0.209 95 A C -0.146 177.374 177.584 -0.108 0.000 1.328 95 A CA 0.243 52.170 52.037 -0.182 0.000 0.693 95 A CB 0.229 19.148 19.000 -0.134 0.000 0.994 95 A HN 0.606 nan 8.150 nan 0.000 0.485 96 L N -1.133 120.032 121.223 -0.096 0.000 2.592 96 L HA 0.650 4.990 4.340 -0.001 0.000 0.258 96 L C -1.948 174.916 176.870 -0.011 0.000 0.926 96 L CA -0.510 54.312 54.840 -0.031 0.000 0.885 96 L CB 2.046 44.101 42.059 -0.006 0.000 1.380 96 L HN 0.265 nan 8.230 nan 0.000 0.415 97 L N 5.474 126.705 121.223 0.013 0.000 2.313 97 L HA 0.685 5.025 4.340 -0.001 0.000 0.283 97 L C -1.278 175.624 176.870 0.053 0.000 1.013 97 L CA -0.206 54.658 54.840 0.041 0.000 0.816 97 L CB 1.383 43.468 42.059 0.043 0.000 1.236 97 L HN 0.486 nan 8.230 nan 0.000 0.419 98 I N 4.474 125.083 120.570 0.065 0.000 2.347 98 I HA 0.253 4.423 4.170 -0.001 0.000 0.283 98 I C 0.158 176.359 176.117 0.139 0.000 1.058 98 I CA 0.031 61.390 61.300 0.098 0.000 1.202 98 I CB 0.630 38.684 38.000 0.090 0.000 1.386 98 I HN 0.682 nan 8.210 nan 0.000 0.475 99 S N 8.524 124.296 115.700 0.119 0.000 2.328 99 S HA 0.435 4.905 4.470 -0.001 0.000 0.204 99 S C -1.577 173.048 174.600 0.042 0.000 1.475 99 S CA -1.273 56.994 58.200 0.113 0.000 1.148 99 S CB 0.663 63.904 63.200 0.069 0.000 1.077 99 S HN 0.277 nan 8.310 nan 0.000 0.479 100 P HA -0.047 nan 4.420 nan 0.000 0.221 100 P C 0.771 177.918 177.300 -0.256 0.000 1.150 100 P CA 0.917 63.980 63.100 -0.062 0.000 0.800 100 P CB 0.003 31.571 31.700 -0.221 0.000 0.787 101 H N -1.133 117.881 119.070 -0.094 0.000 2.547 101 H HA 0.198 4.754 4.556 -0.001 0.000 0.266 101 H C 1.586 176.720 175.328 -0.324 0.000 0.988 101 H CA 0.311 56.200 56.048 -0.265 0.000 1.147 101 H CB 0.047 29.575 29.762 -0.391 0.000 1.365 101 H HN 0.048 nan 8.280 nan 0.000 0.589 102 R N 0.438 120.713 120.500 -0.375 0.000 2.341 102 R HA -0.069 4.271 4.340 -0.001 0.000 0.213 102 R C 0.254 176.056 176.300 -0.830 0.000 1.082 102 R CA 0.610 56.323 56.100 -0.644 0.000 1.017 102 R CB -0.204 29.585 30.300 -0.851 0.000 0.860 102 R HN 0.299 nan 8.270 nan 0.000 0.473 103 F N -2.343 117.556 119.950 -0.085 0.000 2.781 103 F HA 0.319 4.846 4.527 -0.001 0.000 0.322 103 F C 1.692 177.427 175.800 -0.108 0.000 1.108 103 F CA -0.425 57.523 58.000 -0.086 0.000 1.179 103 F CB 0.274 39.220 39.000 -0.090 0.000 1.072 103 F HN -0.135 nan 8.300 nan 0.000 0.545 104 G N 0.077 108.844 108.800 -0.056 0.000 3.262 104 G HA2 0.098 4.058 3.960 -0.001 0.000 0.228 104 G HA3 0.098 4.058 3.960 -0.001 0.000 0.228 104 G C 0.177 175.025 174.900 -0.086 0.000 1.197 104 G CA -0.176 44.858 45.100 -0.110 0.000 0.819 104 G HN 0.183 nan 8.290 nan 0.000 0.531 105 E N -0.321 119.862 120.200 -0.028 0.000 2.404 105 E HA 0.248 4.597 4.350 -0.001 0.000 0.261 105 E C 1.398 178.005 176.600 0.012 0.000 1.074 105 E CA 0.072 56.472 56.400 -0.001 0.000 0.917 105 E CB 0.634 30.341 29.700 0.013 0.000 0.965 105 E HN -0.008 nan 8.360 nan 0.000 0.433 106 T N 1.998 116.570 114.554 0.029 0.000 2.803 106 T HA -0.137 4.212 4.350 -0.001 0.000 0.269 106 T C 1.188 175.900 174.700 0.021 0.000 1.052 106 T CA 0.982 63.100 62.100 0.030 0.000 1.136 106 T CB 0.015 68.908 68.868 0.041 0.000 0.864 106 T HN 0.262 nan 8.240 nan 0.000 0.467 107 K N 0.987 121.400 120.400 0.023 0.000 2.366 107 K HA 0.155 4.474 4.320 -0.001 0.000 0.198 107 K C 1.381 177.994 176.600 0.021 0.000 1.044 107 K CA 0.118 56.417 56.287 0.020 0.000 0.973 107 K CB -0.273 32.239 32.500 0.021 0.000 0.767 107 K HN 0.412 nan 8.250 nan 0.000 0.475 108 G N 0.773 109.588 108.800 0.025 0.000 2.532 108 G HA2 0.140 4.100 3.960 -0.001 0.000 0.291 108 G HA3 0.140 4.100 3.960 -0.001 0.000 0.291 108 G C 0.110 175.022 174.900 0.020 0.000 1.349 108 G CA -0.463 44.657 45.100 0.034 0.000 1.038 108 G HN 0.091 nan 8.290 nan 0.000 0.518 109 N N -0.452 118.258 118.700 0.017 0.000 2.451 109 N HA 0.215 4.954 4.740 -0.001 0.000 0.271 109 N C -0.499 175.003 175.510 -0.015 0.000 1.410 109 N CA -0.137 52.911 53.050 -0.003 0.000 0.884 109 N CB 1.218 39.698 38.487 -0.011 0.000 1.332 109 N HN 0.237 nan 8.380 nan 0.000 0.498 110 S N 0.048 115.746 115.700 -0.003 0.000 2.648 110 S HA 0.739 5.209 4.470 -0.001 0.000 0.305 110 S C 0.033 174.620 174.600 -0.021 0.000 1.094 110 S CA -0.664 57.523 58.200 -0.021 0.000 0.983 110 S CB 2.350 65.551 63.200 0.002 0.000 1.101 110 S HN 0.225 nan 8.310 nan 0.000 0.514 111 A N 2.659 125.455 122.820 -0.040 0.000 3.204 111 A HA 0.508 4.827 4.320 -0.001 0.000 0.327 111 A C -2.806 174.739 177.584 -0.066 0.000 0.998 111 A CA -1.539 50.476 52.037 -0.036 0.000 0.891 111 A CB -0.188 18.800 19.000 -0.019 0.000 1.061 111 A HN 0.467 nan 8.150 nan 0.000 0.478 112 P HA 0.138 nan 4.420 nan 0.000 0.268 112 P C -0.176 177.039 177.300 -0.141 0.000 1.204 112 P CA 0.390 63.363 63.100 -0.212 0.000 0.768 112 P CB 0.795 32.209 31.700 -0.477 0.000 0.842 113 L N 3.697 124.855 121.223 -0.109 0.000 2.397 113 L HA 0.269 4.608 4.340 -0.001 0.000 0.271 113 L C 1.063 178.001 176.870 0.113 0.000 1.148 113 L CA -0.724 54.112 54.840 -0.006 0.000 0.825 113 L CB 0.168 42.182 42.059 -0.075 0.000 1.117 113 L HN 0.270 nan 8.230 nan 0.000 0.456 114 I N 4.277 124.971 120.570 0.206 0.000 2.436 114 I HA 0.128 4.298 4.170 -0.001 0.000 0.289 114 I C 0.061 176.322 176.117 0.240 0.000 1.083 114 I CA 0.181 61.655 61.300 0.289 0.000 1.372 114 I CB 0.362 38.551 38.000 0.314 0.000 1.408 114 I HN 0.425 nan 8.210 nan 0.000 0.516 115 I N 4.768 125.468 120.570 0.217 0.000 3.239 115 I HA 0.763 4.933 4.170 -0.001 0.000 0.314 115 I C -0.445 175.736 176.117 0.106 0.000 1.126 115 I CA -0.772 60.596 61.300 0.113 0.000 0.973 115 I CB 1.951 39.962 38.000 0.017 0.000 1.252 115 I HN 0.409 nan 8.210 nan 0.000 0.463 116 R N 0.113 120.649 120.500 0.060 0.000 2.762 116 R HA 0.366 4.706 4.340 -0.001 0.000 0.271 116 R C -1.198 175.139 176.300 0.062 0.000 1.038 116 R CA -0.963 55.160 56.100 0.038 0.000 0.906 116 R CB 1.596 31.933 30.300 0.061 0.000 1.259 116 R HN 0.797 nan 8.270 nan 0.000 0.457 117 E N 0.387 120.624 120.200 0.060 0.000 2.183 117 E HA -0.164 4.186 4.350 -0.001 0.000 0.196 117 E C -2.479 174.261 176.600 0.233 0.000 1.364 117 E CA 0.479 56.994 56.400 0.192 0.000 0.700 117 E CB -1.036 28.810 29.700 0.243 0.000 1.106 117 E HN 0.221 nan 8.360 nan 0.000 0.347 118 P HA 0.383 nan 4.420 nan 0.000 0.276 118 P C -0.351 176.896 177.300 -0.088 0.000 1.244 118 P CA -0.269 62.888 63.100 0.096 0.000 0.801 118 P CB 0.577 32.423 31.700 0.244 0.000 1.006 119 F N -0.875 118.858 119.950 -0.362 0.000 2.741 119 F HA 0.720 5.246 4.527 -0.001 0.000 0.313 119 F C -1.729 173.903 175.800 -0.281 0.000 1.153 119 F CA -1.319 56.071 58.000 -1.017 0.000 0.931 119 F CB 0.866 39.434 39.000 -0.721 0.000 1.335 119 F HN 0.049 nan 8.300 nan 0.000 0.460 120 I N 1.705 122.215 120.570 -0.100 0.000 2.608 120 I HA 0.818 4.988 4.170 -0.001 0.000 0.295 120 I C -0.796 175.441 176.117 0.201 0.000 1.049 120 I CA -1.129 60.132 61.300 -0.064 0.000 1.063 120 I CB 2.062 39.661 38.000 -0.668 0.000 1.248 120 I HN 1.008 nan 8.210 nan 0.000 0.424 121 A N 4.340 127.395 122.820 0.391 0.000 2.515 121 A HA 0.823 5.143 4.320 -0.001 0.000 0.298 121 A C -1.435 176.498 177.584 0.581 0.000 1.059 121 A CA -0.424 51.932 52.037 0.532 0.000 0.698 121 A CB 1.609 21.008 19.000 0.664 0.000 1.289 121 A HN 0.744 nan 8.150 nan 0.000 0.404 122 c N 0.959 119.821 118.600 0.438 0.000 2.507 122 c HA 0.875 5.445 4.570 -0.001 0.000 0.319 122 c C 1.076 175.206 174.090 0.067 0.000 1.208 122 c CA -0.127 56.396 56.329 0.323 0.000 1.619 122 c CB 1.223 43.900 42.510 0.278 0.000 2.230 122 c HN 1.194 nan 8.230 nan 0.000 0.492 123 G N 2.017 110.745 108.800 -0.121 0.000 2.642 123 G HA2 0.569 4.529 3.960 -0.001 0.000 0.291 123 G HA3 0.569 4.529 3.960 -0.001 0.000 0.291 123 G C -1.575 173.166 174.900 -0.266 0.000 1.345 123 G CA -0.659 44.106 45.100 -0.559 0.000 1.043 123 G HN 0.464 nan 8.290 nan 0.000 0.528 124 P HA -0.035 nan 4.420 nan 0.000 0.225 124 P C 0.806 178.063 177.300 -0.071 0.000 1.148 124 P CA 1.346 64.375 63.100 -0.119 0.000 0.779 124 P CB 0.219 31.861 31.700 -0.095 0.000 0.780 125 K N -2.107 118.244 120.400 -0.082 0.000 2.502 125 K HA 0.288 4.608 4.320 -0.001 0.000 0.211 125 K C 0.711 177.326 176.600 0.026 0.000 1.259 125 K CA -0.267 56.010 56.287 -0.018 0.000 0.983 125 K CB 0.916 33.410 32.500 -0.010 0.000 1.054 125 K HN -0.087 nan 8.250 nan 0.000 0.572 126 E N 0.384 120.618 120.200 0.056 0.000 2.356 126 E HA 0.358 4.708 4.350 -0.001 0.000 0.275 126 E C -1.560 175.161 176.600 0.201 0.000 0.904 126 E CA -1.031 55.442 56.400 0.122 0.000 0.757 126 E CB 2.342 32.140 29.700 0.164 0.000 1.232 126 E HN 0.228 nan 8.360 nan 0.000 0.442 127 c N 3.085 121.782 118.600 0.163 0.000 2.322 127 c HA 0.480 5.049 4.570 -0.001 0.000 0.324 127 c C -0.272 173.866 174.090 0.080 0.000 1.284 127 c CA -0.723 55.719 56.329 0.188 0.000 1.606 127 c CB 0.310 42.899 42.510 0.133 0.000 2.251 127 c HN 0.510 nan 8.230 nan 0.000 0.502 128 K N 1.747 122.187 120.400 0.066 0.000 2.185 128 K HA 0.276 4.595 4.320 -0.001 0.000 0.269 128 K C -0.270 176.145 176.600 -0.307 0.000 0.987 128 K CA -0.279 55.828 56.287 -0.299 0.000 0.865 128 K CB 1.004 33.044 32.500 -0.766 0.000 1.090 128 K HN 0.806 nan 8.250 nan 0.000 0.450 129 H N 4.106 122.884 119.070 -0.486 0.000 2.782 129 H HA 0.162 4.718 4.556 -0.001 0.000 0.285 129 H C -0.923 174.019 175.328 -0.644 0.000 1.093 129 H CA -0.628 55.170 56.048 -0.417 0.000 1.410 129 H CB 0.238 29.841 29.762 -0.264 0.000 1.439 129 H HN 0.353 nan 8.280 nan 0.000 0.469 130 F N 3.013 122.638 119.950 -0.542 0.000 2.403 130 F HA 0.619 5.146 4.527 -0.001 0.000 0.326 130 F C 0.419 175.810 175.800 -0.681 0.000 1.081 130 F CA -0.187 57.346 58.000 -0.778 0.000 1.041 130 F CB 1.714 39.896 39.000 -1.364 0.000 1.234 130 F HN 0.607 nan 8.300 nan 0.000 0.503 131 A N 1.030 123.681 122.820 -0.281 0.000 2.564 131 A HA 0.759 5.079 4.320 -0.001 0.000 0.291 131 A C -2.027 175.525 177.584 -0.053 0.000 1.102 131 A CA -0.821 51.124 52.037 -0.153 0.000 0.660 131 A CB 1.131 20.005 19.000 -0.211 0.000 1.283 131 A HN 0.654 nan 8.150 nan 0.000 0.430 132 L N 1.336 122.562 121.223 0.005 0.000 2.280 132 L HA 0.555 4.894 4.340 -0.001 0.000 0.287 132 L C 0.371 177.218 176.870 -0.039 0.000 1.023 132 L CA -0.410 54.439 54.840 0.015 0.000 0.819 132 L CB 1.631 43.734 42.059 0.073 0.000 1.212 132 L HN 0.788 nan 8.230 nan 0.000 0.420 133 T N 0.249 114.775 114.554 -0.046 0.000 2.928 133 T HA 0.233 4.583 4.350 -0.001 0.000 0.284 133 T C 0.835 175.553 174.700 0.029 0.000 1.008 133 T CA -0.381 61.708 62.100 -0.018 0.000 1.057 133 T CB 0.654 69.469 68.868 -0.089 0.000 1.018 133 T HN 0.517 nan 8.240 nan 0.000 0.493 134 H N 3.129 122.323 119.070 0.206 0.000 2.547 134 H HA 0.058 4.613 4.556 -0.001 0.000 0.274 134 H C -0.167 175.355 175.328 0.324 0.000 1.024 134 H CA 0.197 56.400 56.048 0.258 0.000 1.155 134 H CB -0.288 29.614 29.762 0.232 0.000 1.344 134 H HN 0.823 nan 8.280 nan 0.000 0.598 135 Y N -0.354 120.091 120.300 0.241 0.000 3.477 135 Y HA -0.231 4.319 4.550 -0.001 0.000 0.216 135 Y C -0.137 175.841 175.900 0.130 0.000 1.296 135 Y CA 0.324 58.540 58.100 0.192 0.000 1.535 135 Y CB -1.376 37.148 38.460 0.106 0.000 1.482 135 Y HN 0.392 nan 8.280 nan 0.000 0.597 136 A N -0.245 122.757 122.820 0.303 0.000 2.587 136 A HA 0.997 5.317 4.320 -0.001 0.000 0.293 136 A C -0.843 176.891 177.584 0.250 0.000 1.087 136 A CA -0.203 52.014 52.037 0.301 0.000 0.692 136 A CB 1.215 20.443 19.000 0.380 0.000 1.291 136 A HN 1.156 nan 8.150 nan 0.000 0.407 137 A N 0.206 123.166 122.820 0.235 0.000 2.346 137 A HA 0.815 5.135 4.320 -0.001 0.000 0.313 137 A C -0.553 177.146 177.584 0.191 0.000 1.140 137 A CA -0.575 51.557 52.037 0.159 0.000 0.826 137 A CB 1.407 20.462 19.000 0.091 0.000 1.332 137 A HN 0.872 nan 8.150 nan 0.000 0.457 138 Q N 1.101 120.937 119.800 0.060 0.000 2.322 138 Q HA 0.463 4.802 4.340 -0.001 0.000 0.265 138 Q C -2.680 173.286 176.000 -0.058 0.000 0.985 138 Q CA -2.157 53.616 55.803 -0.050 0.000 0.849 138 Q CB 2.129 30.554 28.738 -0.523 0.000 1.274 138 Q HN 0.525 nan 8.270 nan 0.000 0.449 139 P HA 0.389 nan 4.420 nan 0.000 0.277 139 P C -0.560 176.784 177.300 0.074 0.000 1.240 139 P CA 0.137 63.290 63.100 0.089 0.000 0.798 139 P CB 1.569 33.297 31.700 0.046 0.000 0.979 140 G N -0.214 108.578 108.800 -0.013 0.000 2.490 140 G HA2 0.487 4.447 3.960 -0.001 0.000 0.308 140 G HA3 0.487 4.447 3.960 -0.001 0.000 0.308 140 G C -0.225 174.359 174.900 -0.528 0.000 1.286 140 G CA -0.114 44.894 45.100 -0.152 0.000 0.825 140 G HN 0.466 nan 8.290 nan 0.000 0.479 141 G N -1.588 106.916 108.800 -0.493 0.000 3.228 141 G HA2 0.370 4.329 3.960 -0.001 0.000 0.245 141 G HA3 0.370 4.329 3.960 -0.001 0.000 0.245 141 G C -0.303 174.163 174.900 -0.723 0.000 1.051 141 G CA 0.150 44.843 45.100 -0.678 0.000 0.809 141 G HN 0.320 nan 8.290 nan 0.000 0.531 142 Y N 0.595 120.799 120.300 -0.160 0.000 2.685 142 Y HA 0.382 4.931 4.550 -0.001 0.000 0.339 142 Y C 0.848 176.844 175.900 0.161 0.000 0.961 142 Y CA -1.386 56.722 58.100 0.013 0.000 1.330 142 Y CB 0.142 38.648 38.460 0.077 0.000 1.269 142 Y HN 0.101 nan 8.280 nan 0.000 0.566 143 Y N -0.964 119.426 120.300 0.149 0.000 2.420 143 Y HA -0.043 4.506 4.550 -0.001 0.000 0.292 143 Y C 1.169 177.120 175.900 0.085 0.000 1.119 143 Y CA -0.387 57.803 58.100 0.149 0.000 1.229 143 Y CB -0.397 38.167 38.460 0.174 0.000 1.026 143 Y HN 0.214 nan 8.280 nan 0.000 0.554 144 N N 0.598 119.425 118.700 0.212 0.000 2.440 144 N HA 0.251 4.990 4.740 -0.001 0.000 0.265 144 N C 1.019 176.575 175.510 0.077 0.000 1.239 144 N CA 1.407 54.526 53.050 0.116 0.000 0.909 144 N CB 0.303 38.841 38.487 0.086 0.000 1.066 144 N HN 0.514 nan 8.380 nan 0.000 0.474 145 G N 1.786 110.592 108.800 0.010 0.000 2.176 145 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.232 145 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.232 145 G C 0.855 175.611 174.900 -0.240 0.000 0.986 145 G CA 0.596 45.666 45.100 -0.050 0.000 0.643 145 G HN 0.743 nan 8.290 nan 0.000 0.522 146 T N -2.006 112.391 114.554 -0.261 0.000 3.088 146 T HA 0.221 4.570 4.350 -0.001 0.000 0.259 146 T C 1.998 176.537 174.700 -0.267 0.000 1.122 146 T CA 1.092 62.867 62.100 -0.543 0.000 1.095 146 T CB -0.045 68.753 68.868 -0.117 0.000 0.930 146 T HN 0.394 nan 8.240 nan 0.000 0.508 147 R N 1.173 121.531 120.500 -0.236 0.000 2.115 147 R HA 0.149 4.489 4.340 -0.001 0.000 0.226 147 R C 1.666 177.882 176.300 -0.140 0.000 1.100 147 R CA 0.654 56.530 56.100 -0.373 0.000 0.980 147 R CB -0.627 29.437 30.300 -0.393 0.000 0.875 147 R HN 0.525 nan 8.270 nan 0.000 0.445 148 G N 0.260 109.026 108.800 -0.056 0.000 2.664 148 G HA2 -0.078 3.881 3.960 -0.001 0.000 0.242 148 G HA3 -0.078 3.881 3.960 -0.001 0.000 0.242 148 G C -0.118 174.906 174.900 0.207 0.000 1.225 148 G CA -0.336 44.792 45.100 0.046 0.000 0.849 148 G HN 0.078 nan 8.290 nan 0.000 0.581 149 D N -0.519 119.965 120.400 0.139 0.000 2.463 149 D HA 0.055 4.695 4.640 -0.001 0.000 0.237 149 D C 0.930 177.285 176.300 0.090 0.000 1.013 149 D CA 0.508 54.599 54.000 0.151 0.000 0.910 149 D CB 0.439 41.295 40.800 0.094 0.000 1.080 149 D HN 0.280 nan 8.370 nan 0.000 0.498 150 R N 1.318 121.763 120.500 -0.093 0.000 2.295 150 R HA 0.444 4.784 4.340 -0.001 0.000 0.324 150 R C -0.553 175.705 176.300 -0.069 0.000 0.968 150 R CA -0.407 55.487 56.100 -0.342 0.000 0.837 150 R CB 1.111 30.885 30.300 -0.877 0.000 1.133 150 R HN 0.146 nan 8.270 nan 0.000 0.450 151 N N -0.244 118.530 118.700 0.125 0.000 3.179 151 N HA 0.123 4.862 4.740 -0.001 0.000 0.250 151 N C -0.527 175.137 175.510 0.257 0.000 1.507 151 N CA -1.048 52.104 53.050 0.169 0.000 0.883 151 N CB 0.967 39.564 38.487 0.184 0.000 1.435 151 N HN 0.131 nan 8.380 nan 0.000 0.532 152 K N -0.426 120.085 120.400 0.184 0.000 2.459 152 K HA 0.271 4.591 4.320 -0.001 0.000 0.193 152 K C 0.573 177.271 176.600 0.162 0.000 1.030 152 K CA 0.573 56.956 56.287 0.159 0.000 1.026 152 K CB -0.218 32.340 32.500 0.097 0.000 0.809 152 K HN 0.430 nan 8.250 nan 0.000 0.504 153 L N -0.212 121.133 121.223 0.204 0.000 2.556 153 L HA 0.130 4.469 4.340 -0.001 0.000 0.226 153 L C 0.748 177.909 176.870 0.485 0.000 1.089 153 L CA -0.306 54.679 54.840 0.242 0.000 0.864 153 L CB 0.290 42.439 42.059 0.150 0.000 1.067 153 L HN -0.059 nan 8.230 nan 0.000 0.477 154 R N 0.252 120.974 120.500 0.370 0.000 2.570 154 R HA 0.118 4.457 4.340 -0.001 0.000 0.277 154 R C -1.075 175.408 176.300 0.306 0.000 1.039 154 R CA 0.593 56.879 56.100 0.310 0.000 1.065 154 R CB 0.053 30.488 30.300 0.224 0.000 0.964 154 R HN 0.044 nan 8.270 nan 0.000 0.428 155 H N 1.882 121.056 119.070 0.174 0.000 2.894 155 H HA 0.306 4.861 4.556 -0.001 0.000 0.367 155 H C -1.334 174.016 175.328 0.036 0.000 1.144 155 H CA -0.809 55.339 56.048 0.167 0.000 1.180 155 H CB 1.367 31.338 29.762 0.348 0.000 1.758 155 H HN 0.376 nan 8.280 nan 0.000 0.541 156 L N 4.503 125.809 121.223 0.138 0.000 2.361 156 L HA 0.353 4.693 4.340 -0.001 0.000 0.278 156 L C -0.779 176.117 176.870 0.043 0.000 1.113 156 L CA -0.160 54.743 54.840 0.105 0.000 0.849 156 L CB -0.651 41.495 42.059 0.144 0.000 1.155 156 L HN 0.582 nan 8.230 nan 0.000 0.452 157 I N 2.333 122.836 120.570 -0.112 0.000 2.910 157 I HA 0.958 5.128 4.170 -0.001 0.000 0.310 157 I C -0.338 175.624 176.117 -0.258 0.000 1.043 157 I CA -0.394 60.706 61.300 -0.332 0.000 1.053 157 I CB 2.200 39.756 38.000 -0.740 0.000 1.242 157 I HN 0.631 nan 8.210 nan 0.000 0.452 158 S N 2.314 117.768 115.700 -0.409 0.000 2.550 158 S HA 0.903 5.372 4.470 -0.001 0.000 0.270 158 S C -0.732 173.566 174.600 -0.503 0.000 1.145 158 S CA -0.345 57.474 58.200 -0.635 0.000 0.852 158 S CB 1.344 63.901 63.200 -1.072 0.000 1.119 158 S HN 1.631 nan 8.310 nan 0.000 0.465 159 V N -0.995 118.639 119.914 -0.466 0.000 3.001 159 V HA 0.687 4.807 4.120 -0.001 0.000 0.314 159 V C -0.155 175.771 176.094 -0.280 0.000 1.099 159 V CA -1.321 60.792 62.300 -0.312 0.000 0.989 159 V CB 1.536 33.230 31.823 -0.215 0.000 1.040 159 V HN 1.219 nan 8.190 nan 0.000 0.434 160 K N 1.951 122.235 120.400 -0.194 0.000 2.447 160 K HA 0.172 4.491 4.320 -0.001 0.000 0.281 160 K C -0.270 176.281 176.600 -0.082 0.000 1.031 160 K CA -0.482 55.728 56.287 -0.129 0.000 1.019 160 K CB 0.566 33.018 32.500 -0.080 0.000 0.918 160 K HN 0.753 nan 8.250 nan 0.000 0.476 161 L N 5.120 126.306 121.223 -0.061 0.000 2.601 161 L HA 0.017 4.357 4.340 -0.001 0.000 0.277 161 L C 1.109 177.965 176.870 -0.023 0.000 1.219 161 L CA 2.307 57.123 54.840 -0.040 0.000 0.915 161 L CB 0.144 42.175 42.059 -0.046 0.000 1.160 161 L HN 1.024 nan 8.230 nan 0.000 0.494 162 G N 2.858 111.648 108.800 -0.017 0.000 2.278 162 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.210 162 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.210 162 G C 0.272 175.168 174.900 -0.007 0.000 1.000 162 G CA -0.179 44.916 45.100 -0.007 0.000 0.635 162 G HN 0.538 nan 8.290 nan 0.000 0.495 163 K N 0.996 121.384 120.400 -0.019 0.000 2.118 163 K HA 0.573 4.893 4.320 -0.001 0.000 0.267 163 K C 0.338 176.926 176.600 -0.021 0.000 0.991 163 K CA -0.723 55.541 56.287 -0.038 0.000 0.916 163 K CB 1.516 33.974 32.500 -0.069 0.000 1.041 163 K HN 0.164 nan 8.250 nan 0.000 0.455 164 I N 4.577 125.122 120.570 -0.042 0.000 2.396 164 I HA 0.088 4.257 4.170 -0.001 0.000 0.289 164 I C -1.867 174.203 176.117 -0.078 0.000 1.056 164 I CA -2.548 58.737 61.300 -0.025 0.000 1.365 164 I CB 0.600 38.581 38.000 -0.032 0.000 1.407 164 I HN 0.143 nan 8.210 nan 0.000 0.509 165 P HA 0.068 nan 4.420 nan 0.000 0.256 165 P C 0.048 177.251 177.300 -0.162 0.000 1.688 165 P CA -0.045 62.951 63.100 -0.173 0.000 1.162 165 P CB -0.529 31.027 31.700 -0.241 0.000 1.870 166 T N -2.051 112.420 114.554 -0.138 0.000 2.897 166 T HA 0.241 4.590 4.350 -0.001 0.000 0.278 166 T C 1.510 176.156 174.700 -0.090 0.000 0.981 166 T CA -0.736 61.297 62.100 -0.112 0.000 0.973 166 T CB 0.411 69.217 68.868 -0.103 0.000 1.092 166 T HN -0.083 nan 8.240 nan 0.000 0.543 167 V N 1.107 120.992 119.914 -0.049 0.000 2.278 167 V HA -0.208 3.911 4.120 -0.001 0.000 0.251 167 V C 2.724 178.816 176.094 -0.003 0.000 1.062 167 V CA 2.316 64.615 62.300 -0.002 0.000 1.038 167 V CB -0.984 30.839 31.823 0.001 0.000 0.646 167 V HN 0.930 nan 8.190 nan 0.000 0.447 168 E N -0.533 119.643 120.200 -0.040 0.000 2.122 168 E HA -0.103 4.246 4.350 -0.001 0.000 0.190 168 E C 2.067 178.628 176.600 -0.065 0.000 0.977 168 E CA 0.705 57.077 56.400 -0.047 0.000 0.820 168 E CB -0.164 29.503 29.700 -0.055 0.000 0.770 168 E HN 0.519 nan 8.360 nan 0.000 0.462 169 N N 0.625 119.273 118.700 -0.088 0.000 2.244 169 N HA -0.028 4.711 4.740 -0.001 0.000 0.183 169 N C 0.380 175.806 175.510 -0.140 0.000 1.016 169 N CA 0.467 53.451 53.050 -0.110 0.000 0.866 169 N CB 0.057 38.473 38.487 -0.119 0.000 0.980 169 N HN -0.098 nan 8.380 nan 0.000 0.430 170 S N 0.200 115.808 115.700 -0.155 0.000 2.603 170 S HA 0.303 4.772 4.470 -0.001 0.000 0.268 170 S C 0.216 174.690 174.600 -0.210 0.000 1.317 170 S CA -0.443 57.608 58.200 -0.249 0.000 1.012 170 S CB 1.288 64.268 63.200 -0.367 0.000 0.926 170 S HN 0.155 nan 8.310 nan 0.000 0.539 171 I N 1.477 121.845 120.570 -0.337 0.000 2.474 171 I HA 0.467 4.637 4.170 -0.001 0.000 0.294 171 I C -1.550 174.270 176.117 -0.494 0.000 1.005 171 I CA -0.928 60.178 61.300 -0.324 0.000 1.113 171 I CB 0.905 38.658 38.000 -0.412 0.000 1.289 171 I HN 0.487 nan 8.210 nan 0.000 0.436 172 F N 6.575 126.280 119.950 -0.408 0.000 2.371 172 F HA 0.341 4.868 4.527 -0.001 0.000 0.363 172 F C 1.265 176.921 175.800 -0.239 0.000 1.122 172 F CA -0.347 57.490 58.000 -0.271 0.000 1.129 172 F CB 0.654 39.544 39.000 -0.182 0.000 1.173 172 F HN 0.550 nan 8.300 nan 0.000 0.489 173 H N 3.635 122.723 119.070 0.030 0.000 2.329 173 H HA 0.183 4.738 4.556 -0.001 0.000 0.306 173 H C 0.496 175.901 175.328 0.128 0.000 1.062 173 H CA 1.304 57.308 56.048 -0.074 0.000 1.364 173 H CB 0.478 30.058 29.762 -0.304 0.000 1.409 173 H HN 0.577 nan 8.280 nan 0.000 0.519 174 M N -1.530 118.263 119.600 0.322 0.000 2.790 174 M HA 0.571 5.050 4.480 -0.001 0.000 0.272 174 M C -1.660 174.625 176.300 -0.026 0.000 1.168 174 M CA -0.910 54.547 55.300 0.263 0.000 0.829 174 M CB 2.119 34.905 32.600 0.309 0.000 1.675 174 M HN -0.073 nan 8.290 nan 0.000 0.505 175 A N 1.734 124.359 122.820 -0.325 0.000 2.488 175 A HA 0.736 5.056 4.320 -0.001 0.000 0.249 175 A C 0.046 177.437 177.584 -0.321 0.000 1.083 175 A CA 0.436 52.071 52.037 -0.671 0.000 0.768 175 A CB -0.509 18.226 19.000 -0.442 0.000 1.017 175 A HN 1.970 nan 8.150 nan 0.000 0.496 176 A N 2.679 125.341 122.820 -0.264 0.000 2.560 176 A HA 0.522 4.841 4.320 -0.001 0.000 0.300 176 A C -0.274 177.269 177.584 -0.069 0.000 1.062 176 A CA -0.205 51.690 52.037 -0.237 0.000 0.767 176 A CB 0.190 19.122 19.000 -0.113 0.000 1.288 176 A HN 1.565 nan 8.150 nan 0.000 0.396 177 W N 1.392 122.705 121.300 0.022 0.000 2.862 177 W HA 0.557 5.217 4.660 -0.000 0.000 0.376 177 W C -0.013 176.539 176.519 0.053 0.000 1.028 177 W CA 0.239 57.604 57.345 0.032 0.000 1.757 177 W CB 0.250 29.734 29.460 0.039 0.000 1.128 177 W HN 0.813 nan 8.180 nan 0.000 0.566 178 S N 0.516 116.306 115.700 0.149 0.000 2.546 178 S HA 0.729 5.199 4.470 -0.001 0.000 0.272 178 S C -0.564 174.055 174.600 0.030 0.000 1.140 178 S CA -0.123 58.176 58.200 0.164 0.000 0.920 178 S CB 1.514 64.847 63.200 0.222 0.000 1.083 178 S HN 0.281 nan 8.310 nan 0.000 0.476 179 G N 1.118 109.962 108.800 0.072 0.000 2.672 179 G HA2 0.784 4.744 3.960 -0.001 0.000 0.292 179 G HA3 0.784 4.744 3.960 -0.001 0.000 0.292 179 G C -1.218 173.641 174.900 -0.069 0.000 1.375 179 G CA -0.478 44.661 45.100 0.065 0.000 0.890 179 G HN 0.948 nan 8.290 nan 0.000 0.476 180 S N -1.660 114.000 115.700 -0.067 0.000 2.595 180 S HA 0.881 5.350 4.470 -0.001 0.000 0.270 180 S C -1.234 173.311 174.600 -0.092 0.000 1.145 180 S CA 0.369 58.387 58.200 -0.303 0.000 0.825 180 S CB 1.400 64.425 63.200 -0.291 0.000 1.107 180 S HN 2.354 nan 8.310 nan 0.000 0.461 181 A N 0.682 123.427 122.820 -0.126 0.000 2.605 181 A HA 0.837 5.157 4.320 -0.001 0.000 0.294 181 A C -0.830 176.781 177.584 0.046 0.000 1.062 181 A CA -0.175 51.783 52.037 -0.131 0.000 0.682 181 A CB 0.446 19.076 19.000 -0.616 0.000 1.278 181 A HN 2.207 nan 8.150 nan 0.000 0.410 182 c N -0.570 118.103 118.600 0.121 0.000 3.312 182 c HA 0.852 5.421 4.570 -0.001 0.000 0.332 182 c C -0.796 173.282 174.090 -0.021 0.000 1.340 182 c CA -0.786 55.624 56.329 0.136 0.000 1.265 182 c CB 0.572 43.122 42.510 0.066 0.000 1.563 182 c HN 1.334 nan 8.230 nan 0.000 0.471 183 H N 0.246 119.111 119.070 -0.342 0.000 2.524 183 H HA 0.602 5.157 4.556 -0.001 0.000 0.353 183 H C 0.214 175.388 175.328 -0.256 0.000 1.136 183 H CA 0.108 55.787 56.048 -0.615 0.000 1.193 183 H CB 1.575 30.645 29.762 -1.154 0.000 1.558 183 H HN 0.845 nan 8.280 nan 0.000 0.515 184 D N 2.010 122.236 120.400 -0.291 0.000 2.398 184 D HA 0.186 4.825 4.640 -0.001 0.000 0.210 184 D C 1.434 177.832 176.300 0.163 0.000 1.094 184 D CA 0.502 54.505 54.000 0.005 0.000 0.839 184 D CB 0.661 41.514 40.800 0.089 0.000 0.963 184 D HN 0.829 nan 8.370 nan 0.000 0.506 185 G N 0.379 109.285 108.800 0.177 0.000 2.284 185 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.216 185 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.216 185 G C 1.138 176.091 174.900 0.088 0.000 1.009 185 G CA 0.241 45.447 45.100 0.177 0.000 0.625 185 G HN 0.378 nan 8.290 nan 0.000 0.501 186 K N -0.462 119.894 120.400 -0.074 0.000 2.424 186 K HA 0.410 4.730 4.320 -0.001 0.000 0.200 186 K C 0.434 176.877 176.600 -0.262 0.000 1.279 186 K CA 0.752 56.956 56.287 -0.138 0.000 0.918 186 K CB 0.989 33.368 32.500 -0.201 0.000 1.287 186 K HN 0.252 nan 8.250 nan 0.000 0.502 187 E N -0.750 119.088 120.200 -0.604 0.000 2.412 187 E HA 0.209 4.559 4.350 -0.001 0.000 0.279 187 E C -1.932 174.090 176.600 -0.963 0.000 0.984 187 E CA -0.695 55.277 56.400 -0.714 0.000 0.788 187 E CB 0.680 29.896 29.700 -0.807 0.000 1.277 187 E HN -0.014 nan 8.360 nan 0.000 0.455 188 W N 1.509 122.442 121.300 -0.611 0.000 2.272 188 W HA 0.415 5.075 4.660 -0.001 0.000 0.318 188 W C -0.017 176.089 176.519 -0.687 0.000 1.255 188 W CA -0.119 56.873 57.345 -0.589 0.000 1.200 188 W CB 1.554 30.664 29.460 -0.584 0.000 1.170 188 W HN 0.196 nan 8.180 nan 0.000 0.549 189 T N 3.869 118.271 114.554 -0.253 0.000 2.771 189 T HA 0.346 4.696 4.350 -0.001 0.000 0.281 189 T C -1.160 173.350 174.700 -0.317 0.000 0.982 189 T CA -0.423 61.598 62.100 -0.133 0.000 0.978 189 T CB 0.248 69.129 68.868 0.022 0.000 0.930 189 T HN 0.040 nan 8.240 nan 0.000 0.447 190 Y N 2.200 122.537 120.300 0.062 0.000 2.377 190 Y HA 0.670 5.220 4.550 -0.001 0.000 0.339 190 Y C 0.026 175.914 175.900 -0.019 0.000 1.011 190 Y CA -1.374 56.703 58.100 -0.037 0.000 1.093 190 Y CB 1.054 39.450 38.460 -0.107 0.000 1.201 190 Y HN 0.475 nan 8.280 nan 0.000 0.455 191 I N 2.212 122.842 120.570 0.101 0.000 2.466 191 I HA 0.718 4.888 4.170 -0.001 0.000 0.289 191 I C -0.050 176.081 176.117 0.022 0.000 1.026 191 I CA -0.398 60.925 61.300 0.037 0.000 1.078 191 I CB 2.195 40.180 38.000 -0.026 0.000 1.249 191 I HN 0.786 nan 8.210 nan 0.000 0.429 192 G N 5.273 114.070 108.800 -0.005 0.000 2.732 192 G HA2 0.623 4.583 3.960 -0.001 0.000 0.295 192 G HA3 0.623 4.583 3.960 -0.001 0.000 0.295 192 G C -1.535 173.254 174.900 -0.186 0.000 1.456 192 G CA -0.420 44.639 45.100 -0.068 0.000 1.050 192 G HN 0.293 nan 8.290 nan 0.000 0.525 193 V N 3.377 123.087 119.914 -0.340 0.000 2.398 193 V HA 0.652 4.772 4.120 -0.001 0.000 0.286 193 V C -0.547 174.841 176.094 -1.176 0.000 1.026 193 V CA -0.556 61.387 62.300 -0.594 0.000 0.868 193 V CB 1.348 32.830 31.823 -0.568 0.000 0.982 193 V HN 0.966 nan 8.190 nan 0.000 0.443 194 D N 2.903 122.724 120.400 -0.965 0.000 2.744 194 D HA 0.781 5.420 4.640 -0.001 0.000 0.304 194 D C -0.092 176.063 176.300 -0.241 0.000 1.179 194 D CA 0.085 53.497 54.000 -0.981 0.000 1.024 194 D CB 1.968 42.488 40.800 -0.467 0.000 1.453 194 D HN 1.150 nan 8.370 nan 0.000 0.529 195 G N -0.621 108.306 108.800 0.211 0.000 2.479 195 G HA2 0.140 4.100 3.960 -0.001 0.000 0.686 195 G HA3 0.140 4.100 3.960 -0.001 0.000 0.686 195 G C -2.987 172.156 174.900 0.405 0.000 1.295 195 G CA -0.520 44.739 45.100 0.265 0.000 0.922 195 G HN 0.649 nan 8.290 nan 0.000 0.582 196 P HA 0.256 nan 4.420 nan 0.000 0.272 196 P C 0.879 178.271 177.300 0.154 0.000 1.230 196 P CA 0.005 63.199 63.100 0.156 0.000 0.788 196 P CB 0.766 32.524 31.700 0.097 0.000 0.949 197 E N 1.206 121.438 120.200 0.053 0.000 2.070 197 E HA -0.256 4.094 4.350 -0.001 0.000 0.197 197 E C 1.431 178.059 176.600 0.048 0.000 1.004 197 E CA 2.108 58.512 56.400 0.007 0.000 0.805 197 E CB -0.360 29.314 29.700 -0.042 0.000 0.744 197 E HN 0.677 nan 8.360 nan 0.000 0.451 198 N N -0.653 118.074 118.700 0.045 0.000 2.398 198 N HA -0.069 4.670 4.740 -0.001 0.000 0.188 198 N C 0.645 176.186 175.510 0.052 0.000 1.122 198 N CA 0.284 53.355 53.050 0.035 0.000 0.866 198 N CB 0.387 38.888 38.487 0.023 0.000 0.970 198 N HN -0.100 nan 8.380 nan 0.000 0.462 199 N N 0.225 118.976 118.700 0.085 0.000 2.605 199 N HA 0.230 4.969 4.740 -0.001 0.000 0.265 199 N C -1.224 174.367 175.510 0.135 0.000 1.625 199 N CA -0.259 52.849 53.050 0.096 0.000 0.862 199 N CB 0.668 39.201 38.487 0.077 0.000 1.415 199 N HN 0.366 nan 8.380 nan 0.000 0.513 200 A N 0.368 123.292 122.820 0.173 0.000 2.429 200 A HA 0.506 4.825 4.320 -0.001 0.000 0.242 200 A C -0.293 177.341 177.584 0.082 0.000 1.088 200 A CA 0.010 52.166 52.037 0.199 0.000 0.784 200 A CB 0.342 19.567 19.000 0.375 0.000 1.038 200 A HN 0.444 nan 8.150 nan 0.000 0.501 201 L N 0.756 121.964 121.223 -0.024 0.000 2.439 201 L HA 0.553 4.892 4.340 -0.001 0.000 0.270 201 L C -0.838 175.946 176.870 -0.143 0.000 0.972 201 L CA -0.332 54.458 54.840 -0.084 0.000 0.836 201 L CB 1.650 43.661 42.059 -0.080 0.000 1.255 201 L HN 0.717 nan 8.230 nan 0.000 0.404 202 L N 5.275 126.447 121.223 -0.085 0.000 2.290 202 L HA 0.458 4.798 4.340 -0.001 0.000 0.284 202 L C -0.697 176.141 176.870 -0.055 0.000 1.078 202 L CA -0.068 54.730 54.840 -0.071 0.000 0.815 202 L CB 0.254 42.316 42.059 0.004 0.000 1.162 202 L HN 0.652 nan 8.230 nan 0.000 0.435 203 K N 6.256 126.628 120.400 -0.046 0.000 2.207 203 K HA 0.596 4.915 4.320 -0.001 0.000 0.255 203 K C -1.161 175.477 176.600 0.064 0.000 0.941 203 K CA -0.594 55.704 56.287 0.018 0.000 0.825 203 K CB 2.348 34.869 32.500 0.036 0.000 1.119 203 K HN 0.520 nan 8.250 nan 0.000 0.430 204 I N 2.047 122.675 120.570 0.098 0.000 2.433 204 I HA 0.341 4.510 4.170 -0.001 0.000 0.292 204 I C -0.487 175.723 176.117 0.156 0.000 1.001 204 I CA -0.789 60.573 61.300 0.104 0.000 1.119 204 I CB 1.771 39.802 38.000 0.053 0.000 1.289 204 I HN 0.403 nan 8.210 nan 0.000 0.438 205 K N 5.314 125.809 120.400 0.160 0.000 2.376 205 K HA 0.382 4.702 4.320 -0.001 0.000 0.257 205 K C -1.862 174.877 176.600 0.231 0.000 0.939 205 K CA -0.661 55.691 56.287 0.108 0.000 0.809 205 K CB 1.728 34.212 32.500 -0.026 0.000 1.121 205 K HN 0.474 nan 8.250 nan 0.000 0.425 206 Y N 4.256 124.576 120.300 0.033 0.000 2.402 206 Y HA 0.331 4.881 4.550 -0.001 0.000 0.332 206 Y C 0.627 176.573 175.900 0.077 0.000 0.960 206 Y CA 0.709 58.826 58.100 0.029 0.000 1.228 206 Y CB 1.008 39.472 38.460 0.007 0.000 1.120 206 Y HN 1.000 nan 8.280 nan 0.000 0.491 207 G N 4.898 113.631 108.800 -0.111 0.000 2.602 207 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.310 207 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.310 207 G C 0.876 175.866 174.900 0.150 0.000 1.183 207 G CA 0.830 45.959 45.100 0.049 0.000 0.979 207 G HN 0.534 nan 8.290 nan 0.000 0.545 208 E N 1.433 121.664 120.200 0.051 0.000 2.452 208 E HA 0.434 4.784 4.350 -0.001 0.000 0.197 208 E C 1.350 177.889 176.600 -0.101 0.000 1.022 208 E CA 0.732 57.127 56.400 -0.008 0.000 0.890 208 E CB 0.404 30.116 29.700 0.021 0.000 0.918 208 E HN 0.907 nan 8.360 nan 0.000 0.496 209 A N 1.248 124.047 122.820 -0.036 0.000 2.289 209 A HA 0.363 4.683 4.320 -0.001 0.000 0.298 209 A C -0.871 176.671 177.584 -0.070 0.000 1.208 209 A CA -0.411 51.623 52.037 -0.006 0.000 0.845 209 A CB -0.163 18.895 19.000 0.096 0.000 1.125 209 A HN -0.021 nan 8.150 nan 0.000 0.517 210 Y N 2.086 122.460 120.300 0.122 0.000 2.496 210 Y HA 0.202 4.752 4.550 -0.001 0.000 0.334 210 Y C 1.775 177.729 175.900 0.090 0.000 1.080 210 Y CA 1.016 59.178 58.100 0.105 0.000 1.355 210 Y CB 0.751 39.257 38.460 0.075 0.000 1.193 210 Y HN 0.802 nan 8.280 nan 0.000 0.523 211 T N -2.424 112.241 114.554 0.186 0.000 2.964 211 T HA 0.236 4.585 4.350 -0.001 0.000 0.249 211 T C -0.045 174.705 174.700 0.083 0.000 1.000 211 T CA 0.102 62.272 62.100 0.117 0.000 0.992 211 T CB 0.562 69.477 68.868 0.079 0.000 1.087 211 T HN 0.447 nan 8.240 nan 0.000 0.489 212 D N 0.544 120.996 120.400 0.088 0.000 2.653 212 D HA 0.524 5.163 4.640 -0.001 0.000 0.258 212 D C -1.331 174.998 176.300 0.048 0.000 1.252 212 D CA -0.091 53.943 54.000 0.056 0.000 0.777 212 D CB 2.283 43.101 40.800 0.030 0.000 1.339 212 D HN 0.347 nan 8.370 nan 0.000 0.422 213 T N -1.881 112.686 114.554 0.020 0.000 2.864 213 T HA 0.692 5.041 4.350 -0.001 0.000 0.299 213 T C -1.495 173.195 174.700 -0.017 0.000 1.166 213 T CA -0.668 61.409 62.100 -0.039 0.000 1.007 213 T CB 1.630 70.415 68.868 -0.138 0.000 1.219 213 T HN 0.333 nan 8.240 nan 0.000 0.506 214 Y N 0.391 120.562 120.300 -0.216 0.000 2.492 214 Y HA 0.550 5.100 4.550 -0.001 0.000 0.346 214 Y C -0.558 175.182 175.900 -0.267 0.000 0.997 214 Y CA -0.842 57.161 58.100 -0.162 0.000 1.025 214 Y CB 1.793 40.226 38.460 -0.045 0.000 1.263 214 Y HN 0.821 nan 8.280 nan 0.000 0.454 215 H N 2.093 121.010 119.070 -0.256 0.000 2.479 215 H HA 0.224 4.779 4.556 -0.001 0.000 0.335 215 H C -0.335 175.001 175.328 0.013 0.000 1.142 215 H CA -0.533 55.454 56.048 -0.102 0.000 1.234 215 H CB 2.149 31.827 29.762 -0.141 0.000 1.503 215 H HN 0.609 nan 8.280 nan 0.000 0.510 216 S N 1.833 117.634 115.700 0.169 0.000 2.575 216 S HA -0.096 4.374 4.470 -0.001 0.000 0.295 216 S C 0.691 175.363 174.600 0.119 0.000 1.267 216 S CA 0.104 58.360 58.200 0.094 0.000 1.074 216 S CB -0.241 62.994 63.200 0.059 0.000 0.829 216 S HN 0.640 nan 8.310 nan 0.000 0.497 217 Y N 2.773 123.144 120.300 0.119 0.000 2.430 217 Y HA 0.669 5.219 4.550 -0.001 0.000 0.248 217 Y C 1.215 177.160 175.900 0.076 0.000 1.108 217 Y CA 0.083 58.240 58.100 0.095 0.000 1.264 217 Y CB -0.215 38.336 38.460 0.152 0.000 1.172 217 Y HN 0.586 nan 8.280 nan 0.000 0.520 218 A N 0.322 122.999 122.820 -0.239 0.000 2.508 218 A HA 0.255 4.574 4.320 -0.001 0.000 0.250 218 A C 0.490 178.031 177.584 -0.073 0.000 1.208 218 A CA 0.097 52.070 52.037 -0.107 0.000 0.960 218 A CB -0.519 18.383 19.000 -0.165 0.000 1.099 218 A HN 0.449 nan 8.150 nan 0.000 0.542 219 N N -0.131 118.525 118.700 -0.074 0.000 2.747 219 N HA -0.172 4.568 4.740 -0.001 0.000 0.249 219 N C -0.504 174.994 175.510 -0.019 0.000 1.107 219 N CA 1.046 54.083 53.050 -0.021 0.000 0.707 219 N CB -1.069 37.420 38.487 0.003 0.000 1.054 219 N HN 0.425 nan 8.380 nan 0.000 0.555 220 N N 0.796 119.471 118.700 -0.042 0.000 2.710 220 N HA 0.304 5.043 4.740 -0.001 0.000 0.244 220 N C -0.950 174.547 175.510 -0.022 0.000 1.321 220 N CA -0.414 52.620 53.050 -0.026 0.000 0.758 220 N CB 0.140 38.612 38.487 -0.025 0.000 1.284 220 N HN 0.274 nan 8.380 nan 0.000 0.530 221 I N 0.868 121.449 120.570 0.019 0.000 7.356 221 I HA -0.322 3.848 4.170 -0.001 0.000 0.126 221 I C -0.097 176.096 176.117 0.126 0.000 1.829 221 I CA -0.055 61.293 61.300 0.081 0.000 2.068 221 I CB -0.738 37.251 38.000 -0.018 0.000 3.620 221 I HN 0.352 nan 8.210 nan 0.000 0.179 222 L N 5.295 126.602 121.223 0.140 0.000 2.601 222 L HA 0.222 4.562 4.340 -0.001 0.000 0.277 222 L C 0.669 177.659 176.870 0.200 0.000 1.219 222 L CA 1.312 56.208 54.840 0.093 0.000 0.915 222 L CB 0.198 42.305 42.059 0.080 0.000 1.160 222 L HN 0.412 nan 8.230 nan 0.000 0.494 223 R N 2.338 122.909 120.500 0.118 0.000 2.774 223 R HA 0.659 4.999 4.340 -0.001 0.000 0.272 223 R C -0.751 175.576 176.300 0.046 0.000 1.000 223 R CA -0.462 55.725 56.100 0.145 0.000 0.906 223 R CB 2.103 32.485 30.300 0.138 0.000 1.227 223 R HN 0.749 nan 8.270 nan 0.000 0.468 224 T N -1.087 113.485 114.554 0.030 0.000 2.604 224 T HA 0.177 4.527 4.350 -0.001 0.000 0.267 224 T C 0.321 174.994 174.700 -0.046 0.000 0.923 224 T CA -0.372 61.702 62.100 -0.044 0.000 1.077 224 T CB 1.513 70.334 68.868 -0.079 0.000 1.392 224 T HN 0.565 nan 8.240 nan 0.000 0.531 225 Q N 0.045 119.781 119.800 -0.106 0.000 2.167 225 Q HA -0.005 4.334 4.340 -0.001 0.000 0.202 225 Q C -0.106 175.826 176.000 -0.113 0.000 0.970 225 Q CA 1.020 56.753 55.803 -0.116 0.000 0.855 225 Q CB 0.080 28.727 28.738 -0.153 0.000 0.911 225 Q HN 0.612 nan 8.270 nan 0.000 0.438 226 E N 0.009 120.115 120.200 -0.157 0.000 2.722 226 E HA -0.183 4.167 4.350 -0.001 0.000 0.265 226 E C -0.491 175.850 176.600 -0.431 0.000 1.081 226 E CA 1.205 57.524 56.400 -0.135 0.000 0.781 226 E CB -2.222 27.591 29.700 0.188 0.000 1.372 226 E HN 0.459 nan 8.360 nan 0.000 0.423 227 S N -2.658 112.548 115.700 -0.824 0.000 2.636 227 S HA 0.744 5.214 4.470 -0.001 0.000 0.268 227 S C -0.323 173.787 174.600 -0.816 0.000 1.159 227 S CA -0.607 57.089 58.200 -0.840 0.000 0.815 227 S CB 1.820 64.953 63.200 -0.112 0.000 1.130 227 S HN 0.664 nan 8.310 nan 0.000 0.471 228 A N 0.626 123.250 122.820 -0.326 0.000 2.511 228 A HA 0.498 4.818 4.320 -0.001 0.000 0.242 228 A C 0.992 178.546 177.584 -0.050 0.000 1.069 228 A CA -0.046 51.953 52.037 -0.064 0.000 0.763 228 A CB -1.399 17.732 19.000 0.218 0.000 1.001 228 A HN 1.683 nan 8.150 nan 0.000 0.498 229 c N 1.575 120.152 118.600 -0.039 0.000 2.574 229 c HA 0.638 5.207 4.570 -0.001 0.000 0.335 229 c C 0.212 174.327 174.090 0.041 0.000 1.493 229 c CA -1.299 55.025 56.329 -0.009 0.000 2.217 229 c CB 0.158 42.651 42.510 -0.028 0.000 2.056 229 c HN 0.789 nan 8.230 nan 0.000 0.607 230 N N -0.261 118.465 118.700 0.044 0.000 2.480 230 N HA 0.377 5.117 4.740 -0.001 0.000 0.289 230 N C -1.583 174.059 175.510 0.221 0.000 1.073 230 N CA -0.157 52.940 53.050 0.078 0.000 0.885 230 N CB 1.699 40.018 38.487 -0.281 0.000 1.421 230 N HN 0.734 nan 8.380 nan 0.000 0.503 231 c N 2.569 121.336 118.600 0.278 0.000 2.341 231 c HA 0.662 5.231 4.570 -0.001 0.000 0.338 231 c C 0.604 174.801 174.090 0.179 0.000 1.257 231 c CA -0.769 55.665 56.329 0.176 0.000 1.883 231 c CB -0.112 42.409 42.510 0.018 0.000 2.334 231 c HN 0.671 nan 8.230 nan 0.000 0.524 232 I N 1.783 122.378 120.570 0.042 0.000 2.571 232 I HA 0.558 4.728 4.170 -0.001 0.000 0.289 232 I C 0.798 176.656 176.117 -0.432 0.000 1.115 232 I CA 0.423 61.584 61.300 -0.232 0.000 1.045 232 I CB 1.450 39.409 38.000 -0.068 0.000 1.238 232 I HN 0.939 nan 8.210 nan 0.000 0.424 233 G N 4.563 112.833 108.800 -0.882 0.000 2.233 233 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.270 233 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.270 233 G C 1.056 175.306 174.900 -1.082 0.000 1.011 233 G CA 0.658 45.312 45.100 -0.745 0.000 0.762 233 G HN 2.022 nan 8.290 nan 0.000 0.511 234 G N -1.557 106.585 108.800 -1.095 0.000 2.213 234 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.236 234 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.236 234 G C 0.116 174.525 174.900 -0.818 0.000 0.991 234 G CA 0.396 44.546 45.100 -1.583 0.000 0.629 234 G HN 1.072 nan 8.290 nan 0.000 0.517 235 N N 0.825 119.189 118.700 -0.560 0.000 2.439 235 N HA 0.490 5.230 4.740 -0.001 0.000 0.249 235 N C -0.151 175.140 175.510 -0.365 0.000 1.003 235 N CA 0.103 52.877 53.050 -0.459 0.000 0.942 235 N CB 1.025 39.288 38.487 -0.374 0.000 1.115 235 N HN 0.304 nan 8.380 nan 0.000 0.505 236 c N 2.849 121.215 118.600 -0.389 0.000 2.319 236 c HA 0.448 5.018 4.570 -0.001 0.000 0.335 236 c C -0.095 173.777 174.090 -0.365 0.000 1.274 236 c CA -0.791 55.403 56.329 -0.225 0.000 1.806 236 c CB -1.159 41.262 42.510 -0.148 0.000 2.329 236 c HN 0.552 nan 8.230 nan 0.000 0.524 237 Y N 2.531 122.797 120.300 -0.056 0.000 2.352 237 Y HA 0.687 5.237 4.550 -0.001 0.000 0.339 237 Y C -0.069 175.852 175.900 0.035 0.000 0.992 237 Y CA -0.725 57.360 58.100 -0.025 0.000 1.100 237 Y CB 1.232 39.643 38.460 -0.082 0.000 1.192 237 Y HN 0.559 nan 8.280 nan 0.000 0.458 238 L N 4.887 126.230 121.223 0.201 0.000 2.436 238 L HA 0.526 4.865 4.340 -0.001 0.000 0.268 238 L C -1.117 175.719 176.870 -0.057 0.000 0.974 238 L CA -0.821 54.057 54.840 0.063 0.000 0.826 238 L CB 1.781 43.800 42.059 -0.066 0.000 1.291 238 L HN 0.714 nan 8.230 nan 0.000 0.406 239 M N 6.433 125.870 119.600 -0.271 0.000 2.185 239 M HA 0.467 4.946 4.480 -0.001 0.000 0.357 239 M C -0.954 175.097 176.300 -0.415 0.000 1.260 239 M CA -0.345 54.481 55.300 -0.789 0.000 1.124 239 M CB 0.612 32.769 32.600 -0.739 0.000 1.600 239 M HN 0.715 nan 8.290 nan 0.000 0.467 240 I N 1.235 121.569 120.570 -0.394 0.000 2.740 240 I HA 0.760 4.930 4.170 -0.001 0.000 0.303 240 I C -0.692 175.381 176.117 -0.074 0.000 1.044 240 I CA -0.567 60.630 61.300 -0.172 0.000 1.064 240 I CB 2.417 40.339 38.000 -0.129 0.000 1.249 240 I HN 0.589 nan 8.210 nan 0.000 0.433 241 T N 1.486 116.046 114.554 0.011 0.000 2.864 241 T HA 0.483 4.833 4.350 -0.001 0.000 0.299 241 T C -2.005 172.675 174.700 -0.033 0.000 1.166 241 T CA -0.264 61.869 62.100 0.055 0.000 1.007 241 T CB 1.815 70.667 68.868 -0.026 0.000 1.219 241 T HN 0.881 nan 8.240 nan 0.000 0.506 242 D N -0.406 119.905 120.400 -0.147 0.000 2.886 242 D HA 0.631 5.271 4.640 -0.001 0.000 0.216 242 D C -0.435 175.743 176.300 -0.203 0.000 1.256 242 D CA 0.697 54.510 54.000 -0.313 0.000 0.844 242 D CB 1.771 42.037 40.800 -0.889 0.000 1.669 242 D HN 1.081 nan 8.370 nan 0.000 0.513 243 G N 0.669 109.393 108.800 -0.127 0.000 2.359 243 G HA2 0.300 4.259 3.960 -0.001 0.000 0.314 243 G HA3 0.300 4.259 3.960 -0.001 0.000 0.314 243 G C -0.979 173.904 174.900 -0.029 0.000 1.364 243 G CA -0.268 44.790 45.100 -0.070 0.000 0.978 243 G HN 0.457 nan 8.290 nan 0.000 0.615 244 S N -0.316 115.390 115.700 0.010 0.000 2.549 244 S HA 0.458 4.928 4.470 -0.001 0.000 0.286 244 S C 1.857 176.519 174.600 0.103 0.000 1.314 244 S CA 0.965 59.188 58.200 0.039 0.000 1.062 244 S CB 0.817 64.042 63.200 0.043 0.000 0.865 244 S HN 2.057 nan 8.310 nan 0.000 0.498 245 A N 4.258 127.129 122.820 0.084 0.000 1.978 245 A HA -0.019 4.300 4.320 -0.001 0.000 0.220 245 A C 2.045 179.655 177.584 0.042 0.000 1.170 245 A CA 1.886 53.993 52.037 0.116 0.000 0.636 245 A CB -0.502 18.525 19.000 0.045 0.000 0.810 245 A HN 0.785 nan 8.150 nan 0.000 0.448 246 S N -1.487 114.205 115.700 -0.013 0.000 2.540 246 S HA 0.428 4.898 4.470 -0.001 0.000 0.218 246 S C 0.885 175.401 174.600 -0.139 0.000 0.977 246 S CA 0.182 58.315 58.200 -0.112 0.000 0.918 246 S CB 0.497 63.647 63.200 -0.082 0.000 0.806 246 S HN 0.809 nan 8.310 nan 0.000 0.496 247 G N 1.029 109.827 108.800 -0.003 0.000 3.214 247 G HA2 0.529 4.488 3.960 -0.001 0.000 0.188 247 G HA3 0.529 4.488 3.960 -0.001 0.000 0.188 247 G C -0.891 174.188 174.900 0.298 0.000 1.126 247 G CA -0.682 44.478 45.100 0.100 0.000 0.796 247 G HN 0.147 nan 8.290 nan 0.000 0.631 248 I N 1.850 122.582 120.570 0.270 0.000 2.533 248 I HA 0.306 4.476 4.170 -0.001 0.000 0.284 248 I C -0.206 175.939 176.117 0.047 0.000 1.109 248 I CA 0.352 61.790 61.300 0.231 0.000 1.412 248 I CB 0.642 38.731 38.000 0.149 0.000 1.396 248 I HN 0.059 nan 8.210 nan 0.000 0.543 249 S N 5.803 121.416 115.700 -0.146 0.000 2.539 249 S HA 0.186 4.656 4.470 -0.001 0.000 0.235 249 S C -0.037 174.487 174.600 -0.128 0.000 1.326 249 S CA -0.675 57.365 58.200 -0.267 0.000 1.183 249 S CB 0.639 63.465 63.200 -0.624 0.000 1.073 249 S HN 0.553 nan 8.310 nan 0.000 0.480 250 E N 2.572 122.795 120.200 0.038 0.000 2.070 250 E HA 0.212 4.561 4.350 -0.001 0.000 0.282 250 E C 0.496 177.201 176.600 0.175 0.000 1.104 250 E CA -0.535 55.930 56.400 0.108 0.000 0.876 250 E CB 0.255 30.038 29.700 0.138 0.000 1.055 250 E HN 0.786 nan 8.360 nan 0.000 0.401 251 C N 3.648 123.005 119.300 0.095 0.000 2.580 251 C HA 0.565 5.025 4.460 -0.001 0.000 0.371 251 C C 0.217 175.229 174.990 0.035 0.000 1.308 251 C CA -0.714 58.337 59.018 0.056 0.000 2.428 251 C CB 0.265 27.964 27.740 -0.068 0.000 2.529 251 C HN 0.800 nan 8.230 nan 0.000 0.657 252 R N 0.317 120.766 120.500 -0.085 0.000 2.867 252 R HA 0.684 5.023 4.340 -0.001 0.000 0.268 252 R C -1.628 174.458 176.300 -0.356 0.000 1.014 252 R CA -0.453 55.564 56.100 -0.139 0.000 0.946 252 R CB 1.649 31.820 30.300 -0.214 0.000 1.208 252 R HN 0.734 nan 8.270 nan 0.000 0.477 253 F N 1.322 121.178 119.950 -0.156 0.000 2.482 253 F HA 0.443 4.969 4.527 -0.001 0.000 0.331 253 F C -0.124 175.542 175.800 -0.224 0.000 1.115 253 F CA -0.696 57.219 58.000 -0.142 0.000 0.955 253 F CB 1.381 40.348 39.000 -0.055 0.000 1.136 253 F HN 0.032 nan 8.300 nan 0.000 0.452 254 L N 3.596 124.773 121.223 -0.077 0.000 2.307 254 L HA 0.440 4.780 4.340 -0.001 0.000 0.282 254 L C -0.157 176.630 176.870 -0.138 0.000 1.051 254 L CA -0.796 53.937 54.840 -0.178 0.000 0.804 254 L CB 1.590 43.482 42.059 -0.279 0.000 1.197 254 L HN 0.527 nan 8.230 nan 0.000 0.431 255 K N 4.455 124.722 120.400 -0.222 0.000 2.263 255 K HA 0.566 4.886 4.320 -0.001 0.000 0.272 255 K C -1.122 175.275 176.600 -0.338 0.000 1.033 255 K CA -0.411 55.618 56.287 -0.431 0.000 0.884 255 K CB 0.757 33.014 32.500 -0.404 0.000 1.107 255 K HN 0.490 nan 8.250 nan 0.000 0.460 256 I N 4.253 124.606 120.570 -0.362 0.000 2.418 256 I HA 0.377 4.547 4.170 -0.001 0.000 0.287 256 I C -0.295 175.628 176.117 -0.323 0.000 1.008 256 I CA -0.785 60.352 61.300 -0.273 0.000 1.104 256 I CB 1.849 39.725 38.000 -0.208 0.000 1.264 256 I HN 0.450 nan 8.210 nan 0.000 0.438 257 R N 5.649 125.963 120.500 -0.311 0.000 2.439 257 R HA 0.330 4.670 4.340 -0.001 0.000 0.310 257 R C -0.406 175.653 176.300 -0.402 0.000 0.955 257 R CA -0.335 55.548 56.100 -0.362 0.000 0.853 257 R CB 0.928 31.027 30.300 -0.335 0.000 1.171 257 R HN 0.693 nan 8.270 nan 0.000 0.449 258 E N 2.675 122.534 120.200 -0.568 0.000 2.328 258 E HA -0.274 4.076 4.350 -0.001 0.000 0.233 258 E C 0.492 176.464 176.600 -1.046 0.000 1.219 258 E CA 0.784 56.525 56.400 -1.100 0.000 0.717 258 E CB -1.081 28.310 29.700 -0.515 0.000 1.210 258 E HN 1.178 nan 8.360 nan 0.000 0.381 259 G N -0.235 108.139 108.800 -0.710 0.000 2.176 259 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.253 259 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.253 259 G C 0.208 175.017 174.900 -0.152 0.000 0.979 259 G CA 0.474 45.406 45.100 -0.280 0.000 0.641 259 G HN 0.293 nan 8.290 nan 0.000 0.530 260 R N -0.427 119.959 120.500 -0.190 0.000 2.599 260 R HA 0.650 4.990 4.340 -0.001 0.000 0.295 260 R C 0.104 176.333 176.300 -0.118 0.000 0.963 260 R CA -0.968 55.065 56.100 -0.111 0.000 0.883 260 R CB 1.531 31.779 30.300 -0.088 0.000 1.171 260 R HN 0.215 nan 8.270 nan 0.000 0.450 261 I N 4.636 125.165 120.570 -0.069 0.000 2.471 261 I HA 0.038 4.207 4.170 -0.001 0.000 0.286 261 I C 1.448 177.523 176.117 -0.069 0.000 1.079 261 I CA 0.349 61.604 61.300 -0.074 0.000 1.398 261 I CB 0.669 38.665 38.000 -0.005 0.000 1.403 261 I HN 0.699 nan 8.210 nan 0.000 0.530 262 I N 2.388 122.892 120.570 -0.109 0.000 4.181 262 I HA 0.409 4.579 4.170 -0.001 0.000 0.331 262 I C 0.421 176.492 176.117 -0.077 0.000 1.312 262 I CA -0.062 61.183 61.300 -0.092 0.000 1.146 262 I CB 0.214 38.142 38.000 -0.119 0.000 1.074 262 I HN 0.448 nan 8.210 nan 0.000 0.402 263 K N 1.514 121.857 120.400 -0.095 0.000 2.578 263 K HA 0.430 4.749 4.320 -0.001 0.000 0.269 263 K C -1.535 174.985 176.600 -0.133 0.000 0.941 263 K CA -0.479 55.754 56.287 -0.090 0.000 0.847 263 K CB 2.441 34.892 32.500 -0.083 0.000 1.397 263 K HN 0.094 nan 8.250 nan 0.000 0.422 264 E N 3.050 123.135 120.200 -0.191 0.000 2.158 264 E HA 0.387 4.737 4.350 -0.001 0.000 0.271 264 E C -0.812 175.430 176.600 -0.596 0.000 0.911 264 E CA -0.613 55.557 56.400 -0.383 0.000 0.767 264 E CB 1.977 31.413 29.700 -0.441 0.000 1.120 264 E HN 0.334 nan 8.360 nan 0.000 0.405 265 I N 3.556 123.839 120.570 -0.478 0.000 2.339 265 I HA 0.269 4.438 4.170 -0.001 0.000 0.290 265 I C -0.891 174.997 176.117 -0.382 0.000 0.994 265 I CA -0.729 60.367 61.300 -0.340 0.000 1.191 265 I CB 0.571 38.541 38.000 -0.050 0.000 1.343 265 I HN 0.379 nan 8.210 nan 0.000 0.458 266 F N 6.953 126.937 119.950 0.058 0.000 2.391 266 F HA 0.463 4.989 4.527 -0.001 0.000 0.359 266 F C -2.008 173.832 175.800 0.067 0.000 1.122 266 F CA -2.608 55.418 58.000 0.042 0.000 1.120 266 F CB 0.184 39.190 39.000 0.009 0.000 1.142 266 F HN 0.215 nan 8.300 nan 0.000 0.483 267 P HA 0.265 nan 4.420 nan 0.000 0.274 267 P C -0.202 177.185 177.300 0.145 0.000 1.231 267 P CA -0.334 62.880 63.100 0.191 0.000 0.790 267 P CB 0.836 32.672 31.700 0.227 0.000 0.951 268 T N -1.842 112.774 114.554 0.104 0.000 2.938 268 T HA 0.731 5.081 4.350 -0.001 0.000 0.285 268 T C 0.536 175.249 174.700 0.020 0.000 1.028 268 T CA -0.014 62.122 62.100 0.059 0.000 1.005 268 T CB 1.328 70.224 68.868 0.046 0.000 1.157 268 T HN 0.735 nan 8.240 nan 0.000 0.550 269 G N 0.923 109.710 108.800 -0.022 0.000 2.545 269 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.240 269 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.240 269 G C -0.264 174.591 174.900 -0.074 0.000 1.172 269 G CA -0.208 44.843 45.100 -0.082 0.000 0.949 269 G HN 0.886 nan 8.290 nan 0.000 0.574 270 R N 1.612 122.047 120.500 -0.107 0.000 2.429 270 R HA 0.378 4.718 4.340 -0.001 0.000 0.302 270 R C 1.297 177.587 176.300 -0.016 0.000 1.268 270 R CA 0.724 56.776 56.100 -0.079 0.000 1.090 270 R CB -0.173 30.057 30.300 -0.116 0.000 1.102 270 R HN 1.241 nan 8.270 nan 0.000 0.522 271 V N 1.481 121.396 119.914 0.002 0.000 3.427 271 V HA 0.191 4.310 4.120 -0.001 0.000 0.305 271 V C 1.929 178.056 176.094 0.055 0.000 1.412 271 V CA -0.201 62.126 62.300 0.045 0.000 1.086 271 V CB 0.065 31.920 31.823 0.053 0.000 0.964 271 V HN 0.458 nan 8.190 nan 0.000 0.439 272 K N 1.013 121.433 120.400 0.034 0.000 2.034 272 K HA -0.197 4.122 4.320 -0.001 0.000 0.214 272 K C 0.563 177.295 176.600 0.220 0.000 1.051 272 K CA 2.161 58.473 56.287 0.042 0.000 0.931 272 K CB -0.100 32.327 32.500 -0.122 0.000 0.715 272 K HN 0.758 nan 8.250 nan 0.000 0.446 273 H N -1.080 118.089 119.070 0.166 0.000 3.181 273 H HA 0.227 4.783 4.556 -0.001 0.000 0.331 273 H C -1.860 173.538 175.328 0.116 0.000 0.988 273 H CA -0.574 55.584 56.048 0.183 0.000 1.449 273 H CB 1.673 31.597 29.762 0.268 0.000 1.749 273 H HN -0.061 nan 8.280 nan 0.000 0.501 274 T N 5.144 119.742 114.554 0.073 0.000 3.031 274 T HA 0.302 4.651 4.350 -0.001 0.000 0.305 274 T C -0.975 173.742 174.700 0.029 0.000 0.985 274 T CA -0.957 61.209 62.100 0.109 0.000 1.008 274 T CB 1.282 70.204 68.868 0.089 0.000 1.005 274 T HN 0.738 nan 8.240 nan 0.000 0.444 275 E N 1.147 121.400 120.200 0.089 0.000 2.446 275 E HA 0.568 4.918 4.350 -0.001 0.000 0.276 275 E C -1.057 175.559 176.600 0.028 0.000 0.969 275 E CA -1.297 55.126 56.400 0.039 0.000 0.800 275 E CB 1.199 30.944 29.700 0.075 0.000 1.341 275 E HN 0.457 nan 8.360 nan 0.000 0.460 276 E N -0.479 119.721 120.200 0.001 0.000 2.228 276 E HA -0.211 4.139 4.350 -0.001 0.000 0.213 276 E C -0.755 175.835 176.600 -0.015 0.000 1.282 276 E CA 0.373 56.758 56.400 -0.024 0.000 0.707 276 E CB -1.853 27.803 29.700 -0.073 0.000 1.150 276 E HN 0.431 nan 8.360 nan 0.000 0.362 277 c N 1.104 119.700 118.600 -0.007 0.000 2.633 277 c HA 0.084 4.653 4.570 -0.001 0.000 0.415 277 c C 1.257 175.384 174.090 0.062 0.000 1.393 277 c CA 0.063 56.414 56.329 0.036 0.000 1.700 277 c CB -0.168 42.374 42.510 0.053 0.000 2.541 277 c HN 0.282 nan 8.230 nan 0.000 0.603 278 T N 4.122 118.747 114.554 0.118 0.000 2.762 278 T HA 0.327 4.676 4.350 -0.001 0.000 0.303 278 T C -0.045 174.795 174.700 0.233 0.000 0.977 278 T CA -0.254 61.955 62.100 0.182 0.000 0.961 278 T CB 0.077 69.097 68.868 0.253 0.000 0.944 278 T HN 0.776 nan 8.240 nan 0.000 0.481 279 c N 2.870 121.559 118.600 0.149 0.000 2.454 279 c HA 1.012 5.582 4.570 -0.001 0.000 0.336 279 c C 1.026 175.127 174.090 0.017 0.000 1.189 279 c CA -0.522 55.869 56.329 0.104 0.000 1.877 279 c CB 1.032 43.581 42.510 0.065 0.000 2.348 279 c HN 1.092 nan 8.230 nan 0.000 0.508 280 G N 0.232 109.015 108.800 -0.027 0.000 2.677 280 G HA2 0.626 4.586 3.960 -0.001 0.000 0.291 280 G HA3 0.626 4.586 3.960 -0.001 0.000 0.291 280 G C -1.519 173.236 174.900 -0.242 0.000 1.435 280 G CA -0.506 44.560 45.100 -0.056 0.000 0.826 280 G HN 0.436 nan 8.290 nan 0.000 0.491 281 F N 1.303 121.184 119.950 -0.116 0.000 2.472 281 F HA 0.442 4.969 4.527 -0.001 0.000 0.364 281 F C 1.551 176.971 175.800 -0.634 0.000 1.090 281 F CA 0.449 58.290 58.000 -0.265 0.000 1.188 281 F CB 1.806 40.729 39.000 -0.129 0.000 1.105 281 F HN 0.576 nan 8.300 nan 0.000 0.536 282 A N 2.441 124.934 122.820 -0.546 0.000 1.975 282 A HA 0.206 4.526 4.320 -0.001 0.000 0.215 282 A C 0.895 178.388 177.584 -0.152 0.000 1.170 282 A CA 1.231 52.934 52.037 -0.558 0.000 0.656 282 A CB -0.228 18.605 19.000 -0.279 0.000 0.821 282 A HN 0.706 nan 8.150 nan 0.000 0.449 283 S N -3.138 112.541 115.700 -0.035 0.000 2.724 283 S HA 0.276 4.745 4.470 -0.001 0.000 0.278 283 S C 0.017 174.638 174.600 0.035 0.000 1.190 283 S CA -0.274 57.926 58.200 0.000 0.000 0.860 283 S CB 0.137 63.331 63.200 -0.010 0.000 1.206 283 S HN 0.034 nan 8.310 nan 0.000 0.507 284 N N 0.672 119.362 118.700 -0.016 0.000 2.381 284 N HA -0.001 4.739 4.740 -0.001 0.000 0.182 284 N C 1.251 176.779 175.510 0.029 0.000 1.025 284 N CA 1.114 54.148 53.050 -0.026 0.000 0.888 284 N CB -0.291 38.179 38.487 -0.029 0.000 0.965 284 N HN 0.688 nan 8.380 nan 0.000 0.438 285 K N -0.383 120.029 120.400 0.020 0.000 2.202 285 K HA 0.063 4.382 4.320 -0.001 0.000 0.201 285 K C -0.297 176.289 176.600 -0.023 0.000 1.051 285 K CA 0.691 56.978 56.287 0.000 0.000 0.977 285 K CB 0.440 32.933 32.500 -0.012 0.000 0.792 285 K HN -0.086 nan 8.250 nan 0.000 0.469 286 T N 1.051 115.597 114.554 -0.014 0.000 2.861 286 T HA 0.460 4.809 4.350 -0.001 0.000 0.287 286 T C -0.485 174.146 174.700 -0.115 0.000 1.003 286 T CA -0.655 61.398 62.100 -0.079 0.000 0.977 286 T CB 2.008 70.833 68.868 -0.072 0.000 0.996 286 T HN 0.019 nan 8.240 nan 0.000 0.448 287 I N 2.423 122.843 120.570 -0.251 0.000 2.412 287 I HA 0.436 4.606 4.170 -0.001 0.000 0.296 287 I C 0.121 176.103 176.117 -0.225 0.000 0.987 287 I CA -0.712 60.370 61.300 -0.364 0.000 1.180 287 I CB 1.740 39.397 38.000 -0.573 0.000 1.340 287 I HN 0.581 nan 8.210 nan 0.000 0.455 288 E N 4.495 124.644 120.200 -0.085 0.000 2.288 288 E HA 0.589 4.939 4.350 -0.001 0.000 0.268 288 E C -1.638 174.997 176.600 0.059 0.000 0.885 288 E CA -0.707 55.688 56.400 -0.010 0.000 0.767 288 E CB 2.543 32.395 29.700 0.253 0.000 1.220 288 E HN 0.474 nan 8.360 nan 0.000 0.427 289 c N 1.587 120.042 118.600 -0.241 0.000 2.609 289 c HA 0.759 5.329 4.570 -0.001 0.000 0.313 289 c C -0.247 173.583 174.090 -0.434 0.000 1.175 289 c CA -0.743 55.537 56.329 -0.080 0.000 1.434 289 c CB 0.975 43.534 42.510 0.082 0.000 2.005 289 c HN 0.799 nan 8.230 nan 0.000 0.471 290 A N 1.788 124.452 122.820 -0.259 0.000 2.271 290 A HA 0.788 5.107 4.320 -0.001 0.000 0.317 290 A C -0.184 177.399 177.584 -0.001 0.000 1.245 290 A CA -0.175 51.730 52.037 -0.221 0.000 0.857 290 A CB 0.164 19.011 19.000 -0.256 0.000 1.175 290 A HN 1.000 nan 8.150 nan 0.000 0.512 291 c N 0.753 119.371 118.600 0.031 0.000 2.967 291 c HA 0.821 5.390 4.570 -0.001 0.000 0.372 291 c C 0.339 174.460 174.090 0.051 0.000 1.455 291 c CA -0.809 55.552 56.329 0.052 0.000 1.638 291 c CB 1.434 43.990 42.510 0.075 0.000 2.096 291 c HN 0.943 nan 8.230 nan 0.000 0.466 292 R N 1.120 121.653 120.500 0.056 0.000 2.437 292 R HA 0.388 4.728 4.340 -0.001 0.000 0.310 292 R C -1.680 174.688 176.300 0.115 0.000 0.955 292 R CA -0.084 56.044 56.100 0.046 0.000 0.851 292 R CB 0.942 31.245 30.300 0.005 0.000 1.161 292 R HN 0.833 nan 8.270 nan 0.000 0.446 293 D N 3.232 123.659 120.400 0.046 0.000 2.412 293 D HA 0.069 4.709 4.640 -0.001 0.000 0.224 293 D C -0.050 176.080 176.300 -0.283 0.000 1.093 293 D CA -0.249 53.735 54.000 -0.026 0.000 0.850 293 D CB 1.263 42.080 40.800 0.028 0.000 1.046 293 D HN 0.579 nan 8.370 nan 0.000 0.507 294 N N 1.621 119.945 118.700 -0.628 0.000 2.461 294 N HA -0.002 4.738 4.740 -0.001 0.000 0.188 294 N C 0.509 175.690 175.510 -0.547 0.000 1.134 294 N CA 0.472 53.243 53.050 -0.465 0.000 0.878 294 N CB 0.503 38.842 38.487 -0.248 0.000 0.972 294 N HN 0.162 nan 8.380 nan 0.000 0.456 295 S N -1.704 113.538 115.700 -0.763 0.000 3.039 295 S HA 0.175 4.645 4.470 -0.001 0.000 0.251 295 S C 0.723 174.943 174.600 -0.633 0.000 1.064 295 S CA -0.102 57.627 58.200 -0.783 0.000 0.822 295 S CB -0.009 62.443 63.200 -1.246 0.000 0.802 295 S HN 0.267 nan 8.310 nan 0.000 0.519 296 Y N 1.586 121.791 120.300 -0.159 0.000 2.524 296 Y HA 0.456 5.006 4.550 -0.001 0.000 0.270 296 Y C 1.207 177.043 175.900 -0.106 0.000 1.094 296 Y CA 0.230 58.271 58.100 -0.098 0.000 1.276 296 Y CB 0.241 38.666 38.460 -0.059 0.000 1.130 296 Y HN 0.200 nan 8.280 nan 0.000 0.536 297 T N -1.300 113.261 114.554 0.012 0.000 2.864 297 T HA 0.682 5.032 4.350 -0.001 0.000 0.299 297 T C 0.068 174.711 174.700 -0.094 0.000 1.166 297 T CA -0.138 61.931 62.100 -0.052 0.000 1.007 297 T CB 1.597 70.440 68.868 -0.041 0.000 1.219 297 T HN -0.006 nan 8.240 nan 0.000 0.506 298 A N 1.949 124.680 122.820 -0.148 0.000 2.348 298 A HA 0.397 4.716 4.320 -0.001 0.000 0.224 298 A C 0.649 178.174 177.584 -0.097 0.000 1.227 298 A CA -0.030 51.934 52.037 -0.122 0.000 0.885 298 A CB -0.099 18.827 19.000 -0.123 0.000 0.933 298 A HN 0.684 nan 8.150 nan 0.000 0.506 299 K N 0.928 121.245 120.400 -0.138 0.000 2.237 299 K HA 0.329 4.648 4.320 -0.001 0.000 0.270 299 K C -0.340 176.260 176.600 -0.000 0.000 1.015 299 K CA -0.306 55.958 56.287 -0.039 0.000 0.949 299 K CB 0.783 33.252 32.500 -0.050 0.000 0.976 299 K HN 0.247 nan 8.250 nan 0.000 0.472 300 R N 2.605 123.120 120.500 0.025 0.000 2.265 300 R HA 0.181 4.521 4.340 -0.001 0.000 0.314 300 R C -2.349 174.022 176.300 0.117 0.000 1.053 300 R CA -1.981 54.152 56.100 0.054 0.000 0.931 300 R CB 0.437 30.762 30.300 0.042 0.000 1.024 300 R HN 0.353 nan 8.270 nan 0.000 0.457 301 P HA -0.038 nan 4.420 nan 0.000 0.268 301 P C -1.051 176.410 177.300 0.269 0.000 1.204 301 P CA 0.361 63.566 63.100 0.176 0.000 0.768 301 P CB 0.307 32.095 31.700 0.147 0.000 0.842 302 F N 3.984 124.056 119.950 0.202 0.000 2.496 302 F HA 0.356 4.882 4.527 -0.001 0.000 0.341 302 F C -0.716 175.340 175.800 0.426 0.000 1.134 302 F CA -0.835 57.324 58.000 0.264 0.000 0.968 302 F CB 1.069 40.235 39.000 0.276 0.000 1.205 302 F HN -0.034 nan 8.300 nan 0.000 0.436 303 V N 5.710 125.725 119.914 0.168 0.000 2.567 303 V HA 0.377 4.497 4.120 -0.001 0.000 0.289 303 V C -0.410 175.765 176.094 0.135 0.000 1.049 303 V CA -0.723 61.718 62.300 0.234 0.000 0.969 303 V CB 1.658 33.588 31.823 0.179 0.000 0.995 303 V HN 0.592 nan 8.190 nan 0.000 0.471 304 K N 4.431 124.961 120.400 0.215 0.000 2.604 304 K HA 0.503 4.822 4.320 -0.001 0.000 0.247 304 K C -1.340 175.232 176.600 -0.047 0.000 0.956 304 K CA -0.466 55.854 56.287 0.055 0.000 0.896 304 K CB 1.923 34.437 32.500 0.022 0.000 1.131 304 K HN 0.513 nan 8.250 nan 0.000 0.440 305 L N 3.511 124.606 121.223 -0.214 0.000 2.265 305 L HA 0.301 4.641 4.340 -0.001 0.000 0.289 305 L C -0.460 176.242 176.870 -0.279 0.000 1.033 305 L CA -0.649 53.986 54.840 -0.342 0.000 0.814 305 L CB 0.820 42.498 42.059 -0.634 0.000 1.203 305 L HN 0.545 nan 8.230 nan 0.000 0.423 306 N N 3.705 122.288 118.700 -0.196 0.000 2.411 306 N HA 0.045 4.785 4.740 -0.001 0.000 0.259 306 N C 0.678 176.062 175.510 -0.210 0.000 1.103 306 N CA -0.233 52.725 53.050 -0.154 0.000 0.954 306 N CB 1.800 40.242 38.487 -0.074 0.000 1.085 306 N HN 0.532 nan 8.380 nan 0.000 0.485 307 V N 1.194 120.969 119.914 -0.232 0.000 3.461 307 V HA 0.106 4.226 4.120 -0.001 0.000 0.267 307 V C 1.353 177.413 176.094 -0.058 0.000 1.186 307 V CA 0.917 63.055 62.300 -0.269 0.000 1.154 307 V CB -0.449 31.172 31.823 -0.337 0.000 0.802 307 V HN 0.539 nan 8.190 nan 0.000 0.474 308 E N 1.965 122.142 120.200 -0.039 0.000 2.086 308 E HA -0.066 4.283 4.350 -0.001 0.000 0.190 308 E C 2.244 178.845 176.600 0.002 0.000 0.975 308 E CA 1.520 57.920 56.400 -0.001 0.000 0.813 308 E CB -0.175 29.525 29.700 -0.000 0.000 0.768 308 E HN 0.807 nan 8.360 nan 0.000 0.457 309 T N -1.825 112.721 114.554 -0.012 0.000 3.081 309 T HA 0.015 4.365 4.350 -0.001 0.000 0.250 309 T C 0.158 174.856 174.700 -0.003 0.000 1.100 309 T CA 0.072 62.171 62.100 -0.003 0.000 1.038 309 T CB 0.089 68.957 68.868 -0.001 0.000 0.962 309 T HN -0.125 nan 8.240 nan 0.000 0.516 310 D N 2.302 122.689 120.400 -0.021 0.000 2.699 310 D HA -0.115 4.525 4.640 -0.001 0.000 0.239 310 D C -0.156 176.127 176.300 -0.029 0.000 1.136 310 D CA 1.490 55.483 54.000 -0.012 0.000 0.668 310 D CB -1.691 39.137 40.800 0.048 0.000 1.060 310 D HN 0.821 nan 8.370 nan 0.000 0.429 311 T N -2.779 111.743 114.554 -0.054 0.000 2.861 311 T HA 0.798 5.148 4.350 -0.001 0.000 0.287 311 T C -0.271 174.396 174.700 -0.055 0.000 1.003 311 T CA -0.490 61.596 62.100 -0.023 0.000 0.977 311 T CB 2.619 71.492 68.868 0.008 0.000 0.996 311 T HN 0.295 nan 8.240 nan 0.000 0.448 312 A N 2.221 125.031 122.820 -0.018 0.000 2.355 312 A HA 0.798 5.118 4.320 -0.001 0.000 0.317 312 A C -0.448 177.190 177.584 0.089 0.000 1.094 312 A CA -0.799 51.228 52.037 -0.017 0.000 0.764 312 A CB 1.424 20.382 19.000 -0.070 0.000 1.230 312 A HN 0.968 nan 8.150 nan 0.000 0.448 313 E N 1.901 122.196 120.200 0.159 0.000 2.266 313 E HA 0.697 5.047 4.350 -0.001 0.000 0.268 313 E C -1.674 175.094 176.600 0.280 0.000 0.879 313 E CA -0.564 55.953 56.400 0.196 0.000 0.762 313 E CB 1.513 31.365 29.700 0.253 0.000 1.199 313 E HN 0.605 nan 8.360 nan 0.000 0.422 314 I N 3.615 124.244 120.570 0.097 0.000 2.478 314 I HA 0.493 4.662 4.170 -0.001 0.000 0.287 314 I C -0.267 175.723 176.117 -0.211 0.000 1.042 314 I CA -0.656 60.712 61.300 0.114 0.000 1.067 314 I CB 1.770 39.853 38.000 0.140 0.000 1.233 314 I HN 0.347 nan 8.210 nan 0.000 0.431 315 R N 5.125 125.399 120.500 -0.378 0.000 2.837 315 R HA 0.666 5.006 4.340 -0.001 0.000 0.271 315 R C -1.101 175.111 176.300 -0.146 0.000 0.993 315 R CA -1.156 54.568 56.100 -0.626 0.000 0.931 315 R CB 2.500 31.895 30.300 -1.508 0.000 1.206 315 R HN 0.448 nan 8.270 nan 0.000 0.474 316 L N 2.272 123.434 121.223 -0.101 0.000 2.426 316 L HA 0.226 4.565 4.340 -0.001 0.000 0.271 316 L C 0.607 177.536 176.870 0.098 0.000 1.169 316 L CA 0.058 54.917 54.840 0.031 0.000 0.836 316 L CB 0.410 42.459 42.059 -0.016 0.000 1.112 316 L HN 0.439 nan 8.230 nan 0.000 0.465 317 M N 2.164 121.834 119.600 0.118 0.000 2.269 317 M HA -0.081 4.399 4.480 -0.001 0.000 0.350 317 M C 0.991 177.296 176.300 0.009 0.000 1.429 317 M CA 0.128 55.443 55.300 0.026 0.000 1.063 317 M CB 0.581 33.153 32.600 -0.046 0.000 1.841 317 M HN 0.772 nan 8.290 nan 0.000 0.455 318 c N 2.550 121.142 118.600 -0.012 0.000 2.514 318 c HA 0.001 4.571 4.570 -0.001 0.000 0.271 318 c C 1.619 175.707 174.090 -0.003 0.000 1.399 318 c CA 0.407 56.739 56.329 0.006 0.000 1.765 318 c CB -0.435 42.077 42.510 0.003 0.000 1.893 318 c HN 0.876 nan 8.230 nan 0.000 0.531 319 T N 1.357 115.865 114.554 -0.076 0.000 2.908 319 T HA -0.024 4.325 4.350 -0.001 0.000 0.301 319 T C 1.274 175.875 174.700 -0.165 0.000 1.019 319 T CA 0.661 62.679 62.100 -0.137 0.000 1.152 319 T CB 0.418 69.144 68.868 -0.237 0.000 0.966 319 T HN 0.778 nan 8.240 nan 0.000 0.540 320 E N 2.423 122.478 120.200 -0.242 0.000 2.401 320 E HA -0.072 4.277 4.350 -0.001 0.000 0.199 320 E C 0.348 176.358 176.600 -0.984 0.000 1.023 320 E CA 0.671 56.764 56.400 -0.512 0.000 0.859 320 E CB -0.177 29.351 29.700 -0.287 0.000 0.780 320 E HN 0.495 nan 8.360 nan 0.000 0.523 321 T N 2.353 116.529 114.554 -0.630 0.000 3.579 321 T HA 0.122 4.472 4.350 -0.001 0.000 0.328 321 T C -0.967 173.417 174.700 -0.527 0.000 1.481 321 T CA -0.497 61.251 62.100 -0.587 0.000 1.144 321 T CB -0.555 68.025 68.868 -0.479 0.000 1.205 321 T HN 0.085 nan 8.240 nan 0.000 0.812 322 Y N 1.483 121.657 120.300 -0.209 0.000 2.526 322 Y HA 0.148 4.698 4.550 -0.001 0.000 0.330 322 Y C 1.223 177.001 175.900 -0.203 0.000 1.156 322 Y CA -1.226 56.764 58.100 -0.182 0.000 1.419 322 Y CB 0.086 38.473 38.460 -0.122 0.000 1.250 322 Y HN 0.444 nan 8.280 nan 0.000 0.540 323 L N 1.095 122.288 121.223 -0.050 0.000 2.554 323 L HA 0.131 4.470 4.340 -0.001 0.000 0.225 323 L C 0.559 177.407 176.870 -0.036 0.000 1.104 323 L CA 0.100 54.877 54.840 -0.106 0.000 0.866 323 L CB 0.070 42.047 42.059 -0.137 0.000 1.047 323 L HN 0.566 nan 8.230 nan 0.000 0.468 324 D N 0.147 120.541 120.400 -0.011 0.000 2.358 324 D HA 0.212 4.852 4.640 -0.001 0.000 0.244 324 D C -0.408 175.882 176.300 -0.017 0.000 1.163 324 D CA 0.350 54.342 54.000 -0.015 0.000 0.945 324 D CB 1.315 42.099 40.800 -0.026 0.000 1.152 324 D HN -0.175 nan 8.370 nan 0.000 0.451 325 T N 2.906 117.444 114.554 -0.028 0.000 2.881 325 T HA 0.458 4.807 4.350 -0.001 0.000 0.291 325 T C -2.460 172.204 174.700 -0.059 0.000 0.990 325 T CA -1.160 60.916 62.100 -0.040 0.000 0.976 325 T CB 1.992 70.833 68.868 -0.045 0.000 0.970 325 T HN 0.201 nan 8.240 nan 0.000 0.438 326 P HA 0.579 nan 4.420 nan 0.000 0.275 326 P C -0.599 176.678 177.300 -0.038 0.000 1.266 326 P CA -0.782 62.289 63.100 -0.049 0.000 0.793 326 P CB 0.639 32.306 31.700 -0.054 0.000 1.074 327 R N -1.582 118.906 120.500 -0.019 0.000 2.664 327 R HA 0.568 4.908 4.340 -0.001 0.000 0.266 327 R C -3.114 173.200 176.300 0.023 0.000 1.046 327 R CA -1.793 54.310 56.100 0.004 0.000 0.885 327 R CB 0.586 30.919 30.300 0.055 0.000 1.254 327 R HN 0.170 nan 8.270 nan 0.000 0.465 328 P HA 0.143 nan 4.420 nan 0.000 0.289 328 P C -0.834 176.538 177.300 0.119 0.000 1.299 328 P CA -0.268 62.865 63.100 0.056 0.000 0.766 328 P CB 0.298 32.017 31.700 0.031 0.000 1.226 329 D N -0.211 120.242 120.400 0.088 0.000 2.378 329 D HA 0.042 4.682 4.640 -0.001 0.000 0.238 329 D C -0.071 176.282 176.300 0.090 0.000 1.180 329 D CA 0.512 54.550 54.000 0.063 0.000 0.895 329 D CB -0.217 40.603 40.800 0.034 0.000 1.192 329 D HN 0.243 nan 8.370 nan 0.000 0.438 330 D N -0.292 120.071 120.400 -0.062 0.000 2.458 330 D HA 0.321 4.960 4.640 -0.001 0.000 0.243 330 D C 1.543 177.748 176.300 -0.157 0.000 1.146 330 D CA 0.763 54.595 54.000 -0.280 0.000 0.877 330 D CB 0.775 41.414 40.800 -0.267 0.000 1.176 330 D HN 0.574 nan 8.370 nan 0.000 0.461 331 G N 1.840 110.519 108.800 -0.202 0.000 2.179 331 G HA2 -0.370 3.589 3.960 -0.001 0.000 0.260 331 G HA3 -0.370 3.589 3.960 -0.001 0.000 0.260 331 G C 1.224 176.194 174.900 0.117 0.000 0.977 331 G CA 0.939 46.035 45.100 -0.005 0.000 0.641 331 G HN 0.597 nan 8.290 nan 0.000 0.533 332 S N -0.382 115.430 115.700 0.186 0.000 2.461 332 S HA 0.283 4.753 4.470 -0.001 0.000 0.228 332 S C 1.227 175.880 174.600 0.088 0.000 1.005 332 S CA 0.547 58.818 58.200 0.118 0.000 0.942 332 S CB -0.086 63.171 63.200 0.095 0.000 0.776 332 S HN 0.627 nan 8.310 nan 0.000 0.514 333 I N 4.339 124.978 120.570 0.115 0.000 2.483 333 I HA 0.089 4.259 4.170 -0.001 0.000 0.291 333 I C 0.940 177.069 176.117 0.020 0.000 1.112 333 I CA -0.278 61.011 61.300 -0.019 0.000 1.350 333 I CB -0.141 37.730 38.000 -0.215 0.000 1.419 333 I HN 0.259 nan 8.210 nan 0.000 0.523 334 T N 2.857 117.411 114.554 0.001 0.000 2.828 334 T HA 0.643 4.993 4.350 -0.001 0.000 0.290 334 T C 0.618 175.312 174.700 -0.009 0.000 1.019 334 T CA 0.090 62.192 62.100 0.002 0.000 1.031 334 T CB 1.609 70.475 68.868 -0.003 0.000 1.001 334 T HN 1.052 nan 8.240 nan 0.000 0.531 335 G N 1.581 110.377 108.800 -0.007 0.000 2.660 335 G HA2 0.072 4.031 3.960 -0.001 0.000 0.247 335 G HA3 0.072 4.031 3.960 -0.001 0.000 0.247 335 G C -2.589 172.305 174.900 -0.010 0.000 1.328 335 G CA -0.454 44.639 45.100 -0.013 0.000 0.884 335 G HN 0.912 nan 8.290 nan 0.000 0.531 336 P HA 0.415 nan 4.420 nan 0.000 0.312 336 P C 1.318 178.609 177.300 -0.016 0.000 1.308 336 P CA 0.202 63.293 63.100 -0.014 0.000 0.743 336 P CB 0.229 31.918 31.700 -0.020 0.000 1.364 337 c N -0.279 118.313 118.600 -0.014 0.000 2.411 337 c HA -0.094 4.476 4.570 -0.001 0.000 0.279 337 c C 2.253 176.323 174.090 -0.034 0.000 1.288 337 c CA 1.163 57.484 56.329 -0.013 0.000 1.764 337 c CB -1.412 41.096 42.510 -0.004 0.000 1.974 337 c HN 0.631 nan 8.230 nan 0.000 0.498 338 E N 0.726 120.896 120.200 -0.051 0.000 2.489 338 E HA 0.047 4.396 4.350 -0.001 0.000 0.193 338 E C 0.527 177.087 176.600 -0.068 0.000 1.057 338 E CA 0.211 56.567 56.400 -0.072 0.000 0.866 338 E CB -0.264 29.385 29.700 -0.085 0.000 0.916 338 E HN 0.409 nan 8.360 nan 0.000 0.500 339 S N 2.211 117.875 115.700 -0.059 0.000 2.549 339 S HA 0.072 4.542 4.470 -0.001 0.000 0.283 339 S C 0.966 175.515 174.600 -0.086 0.000 1.320 339 S CA -0.521 57.640 58.200 -0.065 0.000 1.058 339 S CB 0.794 63.960 63.200 -0.056 0.000 0.882 339 S HN 0.190 nan 8.310 nan 0.000 0.498 340 N N 2.676 121.328 118.700 -0.081 0.000 2.051 340 N HA -0.046 4.693 4.740 -0.001 0.000 0.192 340 N C 1.763 177.189 175.510 -0.140 0.000 1.049 340 N CA 1.590 54.590 53.050 -0.082 0.000 0.845 340 N CB -0.628 37.839 38.487 -0.034 0.000 1.031 340 N HN 0.684 nan 8.380 nan 0.000 0.425 341 G N -0.116 108.598 108.800 -0.145 0.000 2.765 341 G HA2 0.058 4.018 3.960 -0.001 0.000 0.218 341 G HA3 0.058 4.018 3.960 -0.001 0.000 0.218 341 G C 0.002 174.855 174.900 -0.079 0.000 1.271 341 G CA 0.067 45.114 45.100 -0.088 0.000 0.865 341 G HN 0.148 nan 8.290 nan 0.000 0.604 342 D N -0.617 119.723 120.400 -0.099 0.000 2.340 342 D HA 0.445 5.085 4.640 -0.001 0.000 0.243 342 D C 0.009 176.256 176.300 -0.088 0.000 0.988 342 D CA -0.542 53.413 54.000 -0.075 0.000 0.959 342 D CB 1.664 42.430 40.800 -0.056 0.000 1.226 342 D HN 0.153 nan 8.370 nan 0.000 0.509 343 K N -0.386 119.973 120.400 -0.068 0.000 3.160 343 K HA -0.177 4.142 4.320 -0.001 0.000 0.280 343 K C 1.050 177.599 176.600 -0.085 0.000 1.154 343 K CA 0.599 56.844 56.287 -0.068 0.000 0.822 343 K CB -1.169 31.297 32.500 -0.057 0.000 1.239 343 K HN 0.609 nan 8.250 nan 0.000 0.489 344 G N 0.355 109.101 108.800 -0.091 0.000 2.623 344 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.214 344 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.214 344 G C 0.302 175.116 174.900 -0.143 0.000 1.138 344 G CA 0.419 45.455 45.100 -0.107 0.000 0.794 344 G HN 0.441 nan 8.290 nan 0.000 0.535 345 S N 0.249 115.863 115.700 -0.143 0.000 2.549 345 S HA 0.528 4.998 4.470 -0.001 0.000 0.283 345 S C 0.661 175.177 174.600 -0.140 0.000 1.320 345 S CA 0.145 58.242 58.200 -0.172 0.000 1.058 345 S CB 1.010 64.124 63.200 -0.142 0.000 0.882 345 S HN 1.690 nan 8.310 nan 0.000 0.498 346 G N 1.432 110.141 108.800 -0.153 0.000 2.756 346 G HA2 0.448 4.407 3.960 -0.001 0.000 0.678 346 G HA3 0.448 4.407 3.960 -0.001 0.000 0.678 346 G C -0.086 174.748 174.900 -0.109 0.000 1.349 346 G CA -0.361 44.672 45.100 -0.111 0.000 0.847 346 G HN 2.297 nan 8.290 nan 0.000 0.548 347 G N -1.526 107.231 108.800 -0.072 0.000 2.320 347 G HA2 0.663 4.623 3.960 -0.001 0.000 0.296 347 G HA3 0.663 4.623 3.960 -0.001 0.000 0.296 347 G C -1.475 173.411 174.900 -0.023 0.000 1.306 347 G CA 0.185 45.251 45.100 -0.057 0.000 0.836 347 G HN 1.862 nan 8.290 nan 0.000 0.517 348 I N -0.356 120.198 120.570 -0.026 0.000 2.841 348 I HA 0.496 4.666 4.170 -0.001 0.000 0.298 348 I C -0.452 175.580 176.117 -0.141 0.000 1.304 348 I CA -0.968 60.322 61.300 -0.017 0.000 1.019 348 I CB 2.242 40.259 38.000 0.029 0.000 1.282 348 I HN 0.604 nan 8.210 nan 0.000 0.432 349 K N 3.782 123.903 120.400 -0.465 0.000 2.350 349 K HA 0.483 4.803 4.320 -0.001 0.000 0.279 349 K C -0.343 176.201 176.600 -0.094 0.000 1.027 349 K CA -0.003 56.029 56.287 -0.424 0.000 0.969 349 K CB 0.937 32.920 32.500 -0.862 0.000 0.954 349 K HN 0.770 nan 8.250 nan 0.000 0.474 350 G N 1.690 110.502 108.800 0.019 0.000 2.453 350 G HA2 0.524 4.484 3.960 -0.001 0.000 0.323 350 G HA3 0.524 4.484 3.960 -0.001 0.000 0.323 350 G C -0.575 174.443 174.900 0.196 0.000 1.198 350 G CA -0.951 44.218 45.100 0.115 0.000 0.959 350 G HN 0.709 nan 8.290 nan 0.000 0.482 351 G N -1.018 107.911 108.800 0.215 0.000 2.467 351 G HA2 0.529 4.488 3.960 -0.001 0.000 0.257 351 G HA3 0.529 4.488 3.960 -0.001 0.000 0.257 351 G C -1.332 173.765 174.900 0.327 0.000 1.227 351 G CA -0.199 45.042 45.100 0.235 0.000 0.835 351 G HN 0.746 nan 8.290 nan 0.000 0.556 352 F N 1.812 121.800 119.950 0.062 0.000 2.639 352 F HA 0.563 5.089 4.527 -0.001 0.000 0.326 352 F C -1.462 174.281 175.800 -0.096 0.000 1.150 352 F CA -1.159 56.796 58.000 -0.074 0.000 1.057 352 F CB 1.398 40.375 39.000 -0.038 0.000 1.300 352 F HN 0.597 nan 8.300 nan 0.000 0.486 353 V N 5.428 124.983 119.914 -0.598 0.000 3.048 353 V HA 0.506 4.626 4.120 -0.001 0.000 0.303 353 V C -1.590 174.180 176.094 -0.539 0.000 1.214 353 V CA -0.547 61.435 62.300 -0.531 0.000 0.984 353 V CB 2.475 34.220 31.823 -0.129 0.000 1.054 353 V HN 0.857 nan 8.190 nan 0.000 0.430 354 H N 3.115 122.030 119.070 -0.258 0.000 2.458 354 H HA 0.545 5.101 4.556 -0.001 0.000 0.330 354 H C -0.277 175.103 175.328 0.087 0.000 1.111 354 H CA -0.134 55.860 56.048 -0.089 0.000 1.245 354 H CB 1.452 31.157 29.762 -0.095 0.000 1.456 354 H HN 0.630 nan 8.280 nan 0.000 0.488 355 Q N 3.495 123.489 119.800 0.323 0.000 2.400 355 Q HA 0.292 4.632 4.340 -0.001 0.000 0.255 355 Q C -0.824 175.327 176.000 0.252 0.000 1.008 355 Q CA -0.899 55.093 55.803 0.315 0.000 0.841 355 Q CB 0.467 29.518 28.738 0.522 0.000 1.220 355 Q HN 0.615 nan 8.270 nan 0.000 0.474 356 R N 4.033 124.641 120.500 0.179 0.000 2.196 356 R HA 0.365 4.705 4.340 -0.001 0.000 0.340 356 R C -0.429 175.940 176.300 0.116 0.000 1.043 356 R CA 0.100 56.279 56.100 0.133 0.000 0.883 356 R CB 0.833 31.182 30.300 0.083 0.000 1.078 356 R HN 0.548 nan 8.270 nan 0.000 0.462 357 M N 0.738 120.411 119.600 0.122 0.000 2.753 357 M HA 0.373 4.853 4.480 -0.001 0.000 0.299 357 M C 1.330 177.668 176.300 0.063 0.000 1.219 357 M CA -0.453 54.903 55.300 0.093 0.000 0.900 357 M CB 1.418 34.082 32.600 0.107 0.000 1.628 357 M HN 0.648 nan 8.290 nan 0.000 0.502 358 A N 0.009 122.855 122.820 0.043 0.000 1.849 358 A HA -0.127 4.192 4.320 -0.001 0.000 0.217 358 A C 1.731 179.332 177.584 0.028 0.000 1.202 358 A CA 2.299 54.352 52.037 0.028 0.000 0.629 358 A CB -0.747 18.264 19.000 0.018 0.000 0.834 358 A HN 0.721 nan 8.150 nan 0.000 0.447 359 S N -1.142 114.576 115.700 0.030 0.000 2.651 359 S HA 0.347 4.816 4.470 -0.001 0.000 0.246 359 S C -0.020 174.604 174.600 0.040 0.000 1.039 359 S CA -0.301 57.916 58.200 0.027 0.000 1.013 359 S CB -0.034 63.176 63.200 0.016 0.000 0.861 359 S HN 0.532 nan 8.310 nan 0.000 0.485 360 K N 1.123 121.561 120.400 0.064 0.000 2.551 360 K HA 0.544 4.863 4.320 -0.001 0.000 0.269 360 K C -2.038 174.648 176.600 0.144 0.000 0.949 360 K CA -0.615 55.731 56.287 0.098 0.000 0.849 360 K CB 1.908 34.462 32.500 0.090 0.000 1.411 360 K HN 0.176 nan 8.250 nan 0.000 0.432 361 I N 1.502 122.177 120.570 0.175 0.000 2.545 361 I HA 0.537 4.707 4.170 -0.001 0.000 0.292 361 I C -0.587 175.648 176.117 0.198 0.000 1.040 361 I CA -0.468 60.946 61.300 0.189 0.000 1.068 361 I CB 1.883 39.974 38.000 0.151 0.000 1.251 361 I HN 0.706 nan 8.210 nan 0.000 0.424 362 G N 6.583 115.470 108.800 0.146 0.000 2.372 362 G HA2 0.563 4.523 3.960 -0.001 0.000 0.323 362 G HA3 0.563 4.523 3.960 -0.001 0.000 0.323 362 G C -0.980 173.791 174.900 -0.216 0.000 1.152 362 G CA -0.649 44.288 45.100 -0.271 0.000 0.906 362 G HN 0.594 nan 8.290 nan 0.000 0.460 363 R N 1.377 121.633 120.500 -0.407 0.000 2.310 363 R HA 0.315 4.654 4.340 -0.001 0.000 0.324 363 R C -1.280 174.660 176.300 -0.600 0.000 0.955 363 R CA -0.523 55.383 56.100 -0.323 0.000 0.830 363 R CB 1.748 32.042 30.300 -0.011 0.000 1.154 363 R HN 0.550 nan 8.270 nan 0.000 0.458 364 W N 2.942 123.932 121.300 -0.517 0.000 2.520 364 W HA 0.399 5.058 4.660 -0.001 0.000 0.323 364 W C -0.421 175.838 176.519 -0.433 0.000 1.062 364 W CA -0.231 56.851 57.345 -0.438 0.000 1.215 364 W CB 0.875 30.040 29.460 -0.492 0.000 1.340 364 W HN 0.426 nan 8.180 nan 0.000 0.516 365 Y N 0.918 121.349 120.300 0.219 0.000 2.576 365 Y HA 0.609 5.158 4.550 -0.001 0.000 0.346 365 Y C 0.205 176.216 175.900 0.184 0.000 1.018 365 Y CA -1.315 56.910 58.100 0.207 0.000 1.050 365 Y CB 2.249 40.776 38.460 0.112 0.000 1.280 365 Y HN 0.308 nan 8.280 nan 0.000 0.474 366 S N 1.559 117.454 115.700 0.324 0.000 2.548 366 S HA 0.940 5.409 4.470 -0.001 0.000 0.286 366 S C -1.078 173.637 174.600 0.193 0.000 1.098 366 S CA -1.069 57.282 58.200 0.252 0.000 0.930 366 S CB 2.554 65.840 63.200 0.144 0.000 1.070 366 S HN 0.840 nan 8.310 nan 0.000 0.480 367 R N -0.478 120.137 120.500 0.191 0.000 2.799 367 R HA 0.684 5.024 4.340 -0.001 0.000 0.270 367 R C -0.600 175.771 176.300 0.118 0.000 1.010 367 R CA -0.824 55.335 56.100 0.099 0.000 0.916 367 R CB 0.565 30.850 30.300 -0.024 0.000 1.228 367 R HN 0.711 nan 8.270 nan 0.000 0.469 368 T N -0.601 113.998 114.554 0.074 0.000 2.903 368 T HA 0.059 4.408 4.350 -0.001 0.000 0.314 368 T C 1.009 175.753 174.700 0.072 0.000 1.078 368 T CA -0.442 61.697 62.100 0.066 0.000 1.114 368 T CB 0.567 69.452 68.868 0.027 0.000 0.987 368 T HN 0.591 nan 8.240 nan 0.000 0.548 369 M N 1.719 121.359 119.600 0.066 0.000 2.200 369 M HA 0.159 4.639 4.480 -0.001 0.000 0.265 369 M C 1.450 177.776 176.300 0.044 0.000 1.066 369 M CA 0.854 56.192 55.300 0.064 0.000 1.127 369 M CB -0.559 32.071 32.600 0.050 0.000 1.379 369 M HN 0.807 nan 8.290 nan 0.000 0.420 370 S N 0.023 115.740 115.700 0.028 0.000 2.545 370 S HA 0.115 4.585 4.470 -0.001 0.000 0.275 370 S C 1.057 175.660 174.600 0.004 0.000 1.299 370 S CA -0.310 57.898 58.200 0.013 0.000 1.048 370 S CB 0.637 63.839 63.200 0.003 0.000 0.938 370 S HN 0.345 nan 8.310 nan 0.000 0.496 371 K N 2.480 122.882 120.400 0.003 0.000 2.211 371 K HA -0.036 4.283 4.320 -0.001 0.000 0.203 371 K C 1.298 177.888 176.600 -0.016 0.000 1.050 371 K CA 1.610 57.896 56.287 -0.001 0.000 0.945 371 K CB -0.022 32.482 32.500 0.006 0.000 0.732 371 K HN 0.642 nan 8.250 nan 0.000 0.451 372 T N -0.205 114.335 114.554 -0.023 0.000 3.019 372 T HA 0.109 4.458 4.350 -0.001 0.000 0.247 372 T C 0.348 175.014 174.700 -0.058 0.000 0.992 372 T CA 0.145 62.223 62.100 -0.037 0.000 1.036 372 T CB 0.497 69.348 68.868 -0.028 0.000 1.063 372 T HN 0.010 nan 8.240 nan 0.000 0.476 373 K N 1.205 121.572 120.400 -0.055 0.000 2.185 373 K HA 0.522 4.841 4.320 -0.001 0.000 0.240 373 K C -0.205 176.328 176.600 -0.112 0.000 0.983 373 K CA -0.801 55.437 56.287 -0.083 0.000 0.873 373 K CB 1.428 33.902 32.500 -0.044 0.000 1.118 373 K HN -0.100 nan 8.250 nan 0.000 0.441 374 R N 1.399 121.774 120.500 -0.208 0.000 4.680 374 R HA 0.196 4.535 4.340 -0.001 0.000 0.222 374 R C -0.524 175.737 176.300 -0.064 0.000 1.803 374 R CA -0.008 55.920 56.100 -0.287 0.000 1.560 374 R CB -0.038 29.718 30.300 -0.907 0.000 1.412 374 R HN 0.227 nan 8.270 nan 0.000 0.815 375 M N 0.614 120.218 119.600 0.005 0.000 2.197 375 M HA 0.364 4.844 4.480 -0.001 0.000 0.301 375 M C 0.357 176.692 176.300 0.059 0.000 0.987 375 M CA -0.514 54.823 55.300 0.061 0.000 0.921 375 M CB 1.552 34.178 32.600 0.043 0.000 1.569 375 M HN 0.535 nan 8.290 nan 0.000 0.431 376 G N 3.126 111.972 108.800 0.077 0.000 2.781 376 G HA2 0.026 3.986 3.960 -0.001 0.000 0.683 376 G HA3 0.026 3.986 3.960 -0.001 0.000 0.683 376 G C -1.302 173.640 174.900 0.070 0.000 1.390 376 G CA -0.740 44.397 45.100 0.062 0.000 0.850 376 G HN 0.714 nan 8.290 nan 0.000 0.557 377 M N 0.697 120.326 119.600 0.049 0.000 2.265 377 M HA 0.630 5.110 4.480 -0.001 0.000 0.262 377 M C 0.003 176.308 176.300 0.008 0.000 1.026 377 M CA 0.474 55.803 55.300 0.048 0.000 0.987 377 M CB 1.606 34.231 32.600 0.041 0.000 1.937 377 M HN 1.827 nan 8.290 nan 0.000 0.481 378 G N 3.211 112.055 108.800 0.074 0.000 2.400 378 G HA2 0.662 4.621 3.960 -0.001 0.000 0.333 378 G HA3 0.662 4.621 3.960 -0.001 0.000 0.333 378 G C -1.970 172.934 174.900 0.005 0.000 1.143 378 G CA -0.616 44.488 45.100 0.006 0.000 0.914 378 G HN 0.731 nan 8.290 nan 0.000 0.480 379 L N 1.026 122.128 121.223 -0.203 0.000 2.309 379 L HA 0.746 5.086 4.340 -0.001 0.000 0.282 379 L C -1.330 175.382 176.870 -0.263 0.000 1.036 379 L CA -0.812 53.959 54.840 -0.115 0.000 0.806 379 L CB 0.998 42.976 42.059 -0.135 0.000 1.220 379 L HN 0.517 nan 8.230 nan 0.000 0.429 380 Y N 3.162 123.498 120.300 0.059 0.000 2.524 380 Y HA 0.738 5.287 4.550 -0.001 0.000 0.347 380 Y C -0.648 175.214 175.900 -0.063 0.000 1.005 380 Y CA -0.731 57.382 58.100 0.021 0.000 1.025 380 Y CB 2.339 40.822 38.460 0.038 0.000 1.275 380 Y HN 0.407 nan 8.280 nan 0.000 0.460 381 V N 2.625 122.471 119.914 -0.113 0.000 3.049 381 V HA 0.697 4.817 4.120 -0.001 0.000 0.309 381 V C -1.697 174.174 176.094 -0.373 0.000 1.148 381 V CA -0.798 61.154 62.300 -0.580 0.000 0.990 381 V CB 2.301 33.201 31.823 -1.537 0.000 1.039 381 V HN 0.789 nan 8.190 nan 0.000 0.430 382 K N 3.689 123.815 120.400 -0.457 0.000 2.525 382 K HA 0.566 4.886 4.320 -0.001 0.000 0.254 382 K C -2.210 174.149 176.600 -0.401 0.000 0.934 382 K CA -0.572 55.546 56.287 -0.281 0.000 0.802 382 K CB 1.945 34.401 32.500 -0.072 0.000 1.295 382 K HN 0.659 nan 8.250 nan 0.000 0.433 383 Y N 2.918 123.157 120.300 -0.101 0.000 2.342 383 Y HA 0.223 4.773 4.550 -0.001 0.000 0.334 383 Y C 0.477 176.362 175.900 -0.026 0.000 1.067 383 Y CA 0.175 58.238 58.100 -0.063 0.000 1.128 383 Y CB 1.068 39.493 38.460 -0.058 0.000 1.200 383 Y HN 0.802 nan 8.280 nan 0.000 0.464 384 D N 0.462 120.940 120.400 0.130 0.000 3.565 384 D HA -0.176 4.463 4.640 -0.001 0.000 0.257 384 D C 0.647 176.964 176.300 0.027 0.000 1.938 384 D CA 1.718 55.764 54.000 0.076 0.000 1.130 384 D CB -0.789 40.056 40.800 0.075 0.000 0.859 384 D HN 1.087 nan 8.370 nan 0.000 1.039 385 G N 0.023 108.827 108.800 0.008 0.000 2.752 385 G HA2 -0.002 3.957 3.960 -0.001 0.000 0.234 385 G HA3 -0.002 3.957 3.960 -0.001 0.000 0.234 385 G C -0.850 174.012 174.900 -0.063 0.000 1.367 385 G CA 0.603 45.690 45.100 -0.022 0.000 0.879 385 G HN 0.871 nan 8.290 nan 0.000 0.563 386 D N 0.142 120.489 120.400 -0.089 0.000 2.462 386 D HA 0.580 5.219 4.640 -0.001 0.000 0.245 386 D C -1.171 175.001 176.300 -0.214 0.000 1.122 386 D CA -2.138 51.767 54.000 -0.159 0.000 0.864 386 D CB 1.583 42.327 40.800 -0.093 0.000 1.098 386 D HN 0.008 nan 8.370 nan 0.000 0.541 387 P HA -0.067 nan 4.420 nan 0.000 0.223 387 P C 1.019 178.163 177.300 -0.260 0.000 1.144 387 P CA 0.693 63.498 63.100 -0.492 0.000 0.783 387 P CB 0.131 31.148 31.700 -1.138 0.000 0.771 388 W N -0.076 121.045 121.300 -0.297 0.000 2.476 388 W HA 0.049 4.708 4.660 -0.001 0.000 0.281 388 W C 1.960 178.411 176.519 -0.113 0.000 1.230 388 W CA 1.871 59.112 57.345 -0.172 0.000 1.287 388 W CB -1.701 27.701 29.460 -0.095 0.000 1.108 388 W HN 0.144 nan 8.180 nan 0.000 0.567 389 T N -4.465 110.158 114.554 0.115 0.000 2.959 389 T HA 0.102 4.451 4.350 -0.001 0.000 0.254 389 T C -0.095 174.609 174.700 0.007 0.000 1.003 389 T CA -0.153 61.982 62.100 0.058 0.000 0.950 389 T CB -0.026 68.879 68.868 0.061 0.000 1.090 389 T HN -0.320 nan 8.240 nan 0.000 0.503 390 D N 2.925 123.310 120.400 -0.025 0.000 2.344 390 D HA 0.304 4.943 4.640 -0.001 0.000 0.253 390 D C 1.166 177.435 176.300 -0.052 0.000 1.255 390 D CA 0.092 54.065 54.000 -0.044 0.000 0.894 390 D CB 1.244 42.004 40.800 -0.066 0.000 1.067 390 D HN 0.403 nan 8.370 nan 0.000 0.492 391 S N 1.269 116.947 115.700 -0.037 0.000 2.558 391 S HA -0.021 4.448 4.470 -0.001 0.000 0.217 391 S C 0.592 175.154 174.600 -0.063 0.000 0.975 391 S CA -0.414 57.761 58.200 -0.041 0.000 0.912 391 S CB 0.163 63.352 63.200 -0.019 0.000 0.776 391 S HN 0.273 nan 8.310 nan 0.000 0.526 392 D N 3.018 123.381 120.400 -0.060 0.000 2.449 392 D HA 0.432 5.072 4.640 -0.001 0.000 0.236 392 D C 0.414 176.659 176.300 -0.092 0.000 1.149 392 D CA 0.489 54.451 54.000 -0.063 0.000 0.878 392 D CB 0.730 41.504 40.800 -0.045 0.000 1.198 392 D HN 0.469 nan 8.370 nan 0.000 0.446 393 A N 2.165 124.932 122.820 -0.088 0.000 2.498 393 A HA 0.162 4.482 4.320 -0.001 0.000 0.239 393 A C -0.109 177.426 177.584 -0.082 0.000 1.068 393 A CA -0.382 51.590 52.037 -0.108 0.000 0.766 393 A CB 0.116 19.069 19.000 -0.080 0.000 1.003 393 A HN 0.419 nan 8.150 nan 0.000 0.497 394 L N 1.631 122.791 121.223 -0.106 0.000 2.416 394 L HA 0.351 4.690 4.340 -0.001 0.000 0.272 394 L C 1.062 177.994 176.870 0.102 0.000 1.161 394 L CA 0.592 55.416 54.840 -0.026 0.000 0.845 394 L CB 0.359 42.372 42.059 -0.077 0.000 1.119 394 L HN 0.765 nan 8.230 nan 0.000 0.464 395 A N 4.242 127.102 122.820 0.067 0.000 2.454 395 A HA 0.332 4.652 4.320 -0.001 0.000 0.260 395 A C -0.226 177.389 177.584 0.053 0.000 1.106 395 A CA -0.438 51.631 52.037 0.054 0.000 0.780 395 A CB -0.176 18.826 19.000 0.003 0.000 1.044 395 A HN 0.640 nan 8.150 nan 0.000 0.498 396 L N 3.715 124.918 121.223 -0.034 0.000 2.433 396 L HA 0.263 4.602 4.340 -0.001 0.000 0.275 396 L C 1.259 177.988 176.870 -0.234 0.000 1.128 396 L CA 0.999 55.597 54.840 -0.404 0.000 0.875 396 L CB 0.850 42.706 42.059 -0.337 0.000 1.171 396 L HN 0.710 nan 8.230 nan 0.000 0.463 397 S N 3.084 118.638 115.700 -0.243 0.000 2.427 397 S HA 0.516 4.986 4.470 -0.001 0.000 0.224 397 S C 0.579 175.158 174.600 -0.034 0.000 1.047 397 S CA 0.445 58.622 58.200 -0.038 0.000 0.953 397 S CB -0.090 63.190 63.200 0.134 0.000 0.824 397 S HN 1.042 nan 8.310 nan 0.000 0.502 398 G N -0.332 108.392 108.800 -0.126 0.000 2.356 398 G HA2 0.422 4.382 3.960 -0.001 0.000 0.294 398 G HA3 0.422 4.382 3.960 -0.001 0.000 0.294 398 G C -1.935 172.891 174.900 -0.123 0.000 1.423 398 G CA -0.504 44.552 45.100 -0.074 0.000 0.806 398 G HN 0.186 nan 8.290 nan 0.000 0.527 399 V N 1.948 121.825 119.914 -0.062 0.000 2.318 399 V HA 0.264 4.384 4.120 -0.001 0.000 0.271 399 V C 1.220 177.269 176.094 -0.075 0.000 1.030 399 V CA -0.164 62.097 62.300 -0.065 0.000 0.844 399 V CB 0.887 32.699 31.823 -0.018 0.000 1.015 399 V HN 0.779 nan 8.190 nan 0.000 0.460 400 M N 3.793 123.269 119.600 -0.207 0.000 2.236 400 M HA 0.101 4.580 4.480 -0.001 0.000 0.266 400 M C 0.099 176.346 176.300 -0.089 0.000 1.070 400 M CA 1.322 56.376 55.300 -0.410 0.000 1.137 400 M CB 0.289 32.324 32.600 -0.941 0.000 1.378 400 M HN 0.435 nan 8.290 nan 0.000 0.426 401 V N 0.520 120.405 119.914 -0.048 0.000 2.623 401 V HA 0.258 4.377 4.120 -0.001 0.000 0.304 401 V C -0.033 176.070 176.094 0.016 0.000 1.054 401 V CA -1.149 61.162 62.300 0.017 0.000 0.882 401 V CB 1.750 33.600 31.823 0.046 0.000 1.002 401 V HN 0.357 nan 8.190 nan 0.000 0.424 402 S N 4.200 119.908 115.700 0.014 0.000 2.608 402 S HA 0.278 4.747 4.470 -0.001 0.000 0.261 402 S C 1.056 175.671 174.600 0.026 0.000 1.314 402 S CA -0.260 57.948 58.200 0.014 0.000 0.992 402 S CB 0.702 63.904 63.200 0.003 0.000 0.935 402 S HN 0.695 nan 8.310 nan 0.000 0.564 403 M N 0.574 120.189 119.600 0.026 0.000 2.346 403 M HA -0.029 4.450 4.480 -0.001 0.000 0.263 403 M C 1.302 177.621 176.300 0.032 0.000 1.064 403 M CA 1.609 56.927 55.300 0.030 0.000 1.083 403 M CB -0.942 31.673 32.600 0.025 0.000 1.399 403 M HN 0.818 nan 8.290 nan 0.000 0.435 404 E N -0.087 120.128 120.200 0.026 0.000 2.442 404 E HA 0.076 4.426 4.350 -0.001 0.000 0.195 404 E C 0.011 176.631 176.600 0.034 0.000 1.030 404 E CA 0.341 56.757 56.400 0.026 0.000 0.869 404 E CB 0.169 29.878 29.700 0.015 0.000 0.857 404 E HN 0.404 nan 8.360 nan 0.000 0.505 405 E N 0.587 120.811 120.200 0.041 0.000 2.221 405 E HA 0.278 4.628 4.350 -0.001 0.000 0.268 405 E C -2.471 174.181 176.600 0.087 0.000 0.933 405 E CA -2.554 53.877 56.400 0.052 0.000 0.809 405 E CB 1.351 31.074 29.700 0.039 0.000 1.190 405 E HN -0.092 nan 8.360 nan 0.000 0.406 406 P HA 0.147 nan 4.420 nan 0.000 0.276 406 P C -0.374 177.070 177.300 0.240 0.000 1.235 406 P CA -0.274 62.949 63.100 0.204 0.000 0.772 406 P CB 0.583 32.358 31.700 0.126 0.000 0.871 407 G N 2.803 111.786 108.800 0.306 0.000 2.938 407 G HA2 0.378 4.337 3.960 -0.001 0.000 0.308 407 G HA3 0.378 4.337 3.960 -0.001 0.000 0.308 407 G C -0.695 174.421 174.900 0.359 0.000 1.422 407 G CA -0.404 44.862 45.100 0.277 0.000 1.071 407 G HN 0.342 nan 8.290 nan 0.000 0.530 408 W N 0.959 122.326 121.300 0.112 0.000 2.116 408 W HA 0.474 5.133 4.660 -0.001 0.000 0.645 408 W C 0.358 177.078 176.519 0.335 0.000 1.601 408 W CA -0.533 56.917 57.345 0.176 0.000 0.950 408 W CB -0.533 28.975 29.460 0.080 0.000 3.459 408 W HN 0.295 nan 8.180 nan 0.000 0.736 409 Y N 1.647 122.210 120.300 0.439 0.000 2.578 409 Y HA 0.226 4.776 4.550 -0.001 0.000 0.339 409 Y C 0.769 176.889 175.900 0.365 0.000 1.231 409 Y CA -0.863 57.451 58.100 0.357 0.000 1.461 409 Y CB -0.367 38.321 38.460 0.381 0.000 1.323 409 Y HN -0.011 nan 8.280 nan 0.000 0.590 410 S N 3.289 119.250 115.700 0.436 0.000 2.599 410 S HA 0.918 5.387 4.470 -0.001 0.000 0.294 410 S C -1.148 173.687 174.600 0.393 0.000 1.094 410 S CA -0.841 57.550 58.200 0.319 0.000 0.931 410 S CB 2.147 65.448 63.200 0.167 0.000 1.093 410 S HN 0.466 nan 8.310 nan 0.000 0.488 411 F N -1.679 118.449 119.950 0.297 0.000 2.645 411 F HA 0.921 5.447 4.527 -0.001 0.000 0.310 411 F C -0.167 175.836 175.800 0.339 0.000 1.102 411 F CA -1.033 57.146 58.000 0.298 0.000 0.952 411 F CB 0.937 40.136 39.000 0.331 0.000 1.326 411 F HN 0.874 nan 8.300 nan 0.000 0.456 412 G N 0.755 109.831 108.800 0.459 0.000 2.400 412 G HA2 0.728 4.688 3.960 -0.001 0.000 0.333 412 G HA3 0.728 4.688 3.960 -0.001 0.000 0.333 412 G C -1.814 173.412 174.900 0.543 0.000 1.143 412 G CA -0.902 44.388 45.100 0.317 0.000 0.914 412 G HN 1.117 nan 8.290 nan 0.000 0.480 413 F N -1.319 118.771 119.950 0.233 0.000 2.713 413 F HA 0.723 5.250 4.527 -0.001 0.000 0.311 413 F C -1.001 174.891 175.800 0.154 0.000 1.141 413 F CA -1.347 56.797 58.000 0.241 0.000 0.939 413 F CB 1.431 40.645 39.000 0.356 0.000 1.325 413 F HN 0.424 nan 8.300 nan 0.000 0.453 414 E N 2.374 122.724 120.200 0.249 0.000 2.210 414 E HA 0.559 4.908 4.350 -0.001 0.000 0.266 414 E C -1.145 175.581 176.600 0.209 0.000 0.883 414 E CA -0.835 55.619 56.400 0.090 0.000 0.761 414 E CB 3.033 32.796 29.700 0.105 0.000 1.156 414 E HN 0.542 nan 8.360 nan 0.000 0.412 415 I N 2.430 123.065 120.570 0.108 0.000 2.396 415 I HA 0.203 4.372 4.170 -0.001 0.000 0.292 415 I C -0.030 176.128 176.117 0.069 0.000 0.999 415 I CA -0.906 60.480 61.300 0.142 0.000 1.310 415 I CB 0.696 38.773 38.000 0.129 0.000 1.404 415 I HN 0.118 nan 8.210 nan 0.000 0.496 416 K N 4.455 124.896 120.400 0.068 0.000 2.284 416 K HA 0.214 4.533 4.320 -0.001 0.000 0.287 416 K C -0.425 176.187 176.600 0.021 0.000 1.081 416 K CA -0.267 56.042 56.287 0.036 0.000 0.910 416 K CB 0.210 32.725 32.500 0.026 0.000 1.088 416 K HN 0.392 nan 8.250 nan 0.000 0.478 417 D N 1.464 121.870 120.400 0.010 0.000 2.478 417 D HA 0.175 4.814 4.640 -0.001 0.000 0.274 417 D C 0.779 177.081 176.300 0.003 0.000 1.234 417 D CA -0.281 53.720 54.000 0.003 0.000 1.069 417 D CB 0.931 41.727 40.800 -0.006 0.000 1.113 417 D HN 0.240 nan 8.370 nan 0.000 0.571 418 K N -0.493 119.906 120.400 -0.000 0.000 2.097 418 K HA -0.061 4.258 4.320 -0.001 0.000 0.206 418 K C 0.977 177.577 176.600 0.001 0.000 1.049 418 K CA 1.265 57.552 56.287 -0.000 0.000 0.933 418 K CB 0.169 32.667 32.500 -0.002 0.000 0.717 418 K HN 0.246 nan 8.250 nan 0.000 0.442 419 K N -1.047 119.354 120.400 0.001 0.000 2.554 419 K HA 0.116 4.435 4.320 -0.001 0.000 0.211 419 K C -0.444 176.158 176.600 0.003 0.000 1.226 419 K CA -0.150 56.137 56.287 0.001 0.000 1.025 419 K CB 1.181 33.680 32.500 -0.002 0.000 1.021 419 K HN 0.226 nan 8.250 nan 0.000 0.600 420 c N -1.360 117.243 118.600 0.004 0.000 3.318 420 c HA 0.590 5.160 4.570 -0.001 0.000 0.322 420 c C -1.681 172.413 174.090 0.007 0.000 1.398 420 c CA -1.232 55.101 56.329 0.006 0.000 1.339 420 c CB 1.452 43.965 42.510 0.005 0.000 1.668 420 c HN -0.004 nan 8.230 nan 0.000 0.462 421 D N 0.582 120.988 120.400 0.010 0.000 2.185 421 D HA 0.617 5.256 4.640 -0.001 0.000 0.247 421 D C -0.733 175.556 176.300 -0.018 0.000 1.027 421 D CA -0.194 53.812 54.000 0.010 0.000 0.861 421 D CB 2.066 42.885 40.800 0.031 0.000 1.202 421 D HN 0.546 nan 8.370 nan 0.000 0.453 422 V N 3.695 123.582 119.914 -0.045 0.000 2.334 422 V HA 0.306 4.426 4.120 -0.001 0.000 0.281 422 V C -2.254 173.719 176.094 -0.202 0.000 1.016 422 V CA -1.695 60.529 62.300 -0.125 0.000 0.832 422 V CB 1.424 33.163 31.823 -0.139 0.000 0.999 422 V HN 0.372 nan 8.190 nan 0.000 0.439 423 P HA 0.296 nan 4.420 nan 0.000 0.271 423 P C -0.683 176.290 177.300 -0.544 0.000 1.220 423 P CA -0.110 62.830 63.100 -0.266 0.000 0.768 423 P CB 0.687 32.327 31.700 -0.100 0.000 0.848 424 c N 4.358 122.603 118.600 -0.591 0.000 2.802 424 c HA 0.587 5.157 4.570 -0.001 0.000 0.307 424 c C -0.277 173.569 174.090 -0.406 0.000 1.222 424 c CA -0.526 55.349 56.329 -0.756 0.000 1.580 424 c CB 1.608 43.242 42.510 -1.459 0.000 2.119 424 c HN 0.443 nan 8.230 nan 0.000 0.479 425 I N 2.465 123.013 120.570 -0.037 0.000 2.389 425 I HA 0.488 4.658 4.170 -0.001 0.000 0.288 425 I C 0.615 176.728 176.117 -0.007 0.000 0.999 425 I CA 0.324 61.641 61.300 0.028 0.000 1.129 425 I CB 1.041 39.112 38.000 0.117 0.000 1.288 425 I HN 0.893 nan 8.210 nan 0.000 0.444 426 G N 6.669 115.239 108.800 -0.382 0.000 2.412 426 G HA2 0.778 4.738 3.960 -0.001 0.000 0.318 426 G HA3 0.778 4.738 3.960 -0.001 0.000 0.318 426 G C -0.773 173.745 174.900 -0.636 0.000 1.146 426 G CA -0.402 44.298 45.100 -0.667 0.000 0.882 426 G HN 0.474 nan 8.290 nan 0.000 0.501 427 I N 0.435 120.952 120.570 -0.089 0.000 2.478 427 I HA 0.229 4.398 4.170 -0.001 0.000 0.287 427 I C -0.012 176.274 176.117 0.281 0.000 1.042 427 I CA -0.612 60.761 61.300 0.121 0.000 1.067 427 I CB 2.458 40.536 38.000 0.129 0.000 1.233 427 I HN 0.500 nan 8.210 nan 0.000 0.431 428 E N 7.446 127.884 120.200 0.397 0.000 2.299 428 E HA 0.279 4.628 4.350 -0.001 0.000 0.272 428 E C -1.019 175.695 176.600 0.190 0.000 1.043 428 E CA -0.158 56.437 56.400 0.325 0.000 0.895 428 E CB 0.693 30.619 29.700 0.377 0.000 1.011 428 E HN 0.516 nan 8.360 nan 0.000 0.432 429 M N 5.079 124.697 119.600 0.031 0.000 2.006 429 M HA 0.233 4.712 4.480 -0.001 0.000 0.314 429 M C -1.007 175.020 176.300 -0.456 0.000 0.926 429 M CA -0.750 54.493 55.300 -0.096 0.000 0.906 429 M CB 1.649 34.227 32.600 -0.036 0.000 1.422 429 M HN 0.176 nan 8.290 nan 0.000 0.397 430 V N 3.503 122.992 119.914 -0.709 0.000 2.488 430 V HA 0.129 4.249 4.120 -0.001 0.000 0.277 430 V C 0.362 175.879 176.094 -0.961 0.000 1.046 430 V CA -0.482 61.140 62.300 -1.130 0.000 0.986 430 V CB 0.455 31.005 31.823 -2.122 0.000 0.989 430 V HN 0.598 nan 8.190 nan 0.000 0.475 431 H N 3.411 122.145 119.070 -0.560 0.000 2.934 431 H HA 0.267 4.823 4.556 -0.001 0.000 0.273 431 H C -0.596 174.322 175.328 -0.683 0.000 1.121 431 H CA -0.403 55.333 56.048 -0.520 0.000 1.451 431 H CB 0.641 30.101 29.762 -0.503 0.000 1.469 431 H HN 0.568 nan 8.280 nan 0.000 0.476 432 D N 2.164 122.342 120.400 -0.370 0.000 2.440 432 D HA 0.262 4.902 4.640 -0.001 0.000 0.239 432 D C 0.756 176.977 176.300 -0.132 0.000 1.084 432 D CA -0.643 53.248 54.000 -0.181 0.000 0.843 432 D CB 1.050 41.895 40.800 0.075 0.000 1.097 432 D HN 0.729 nan 8.370 nan 0.000 0.531 433 G N 1.992 110.682 108.800 -0.183 0.000 3.969 433 G HA2 0.540 4.500 3.960 -0.001 0.000 0.291 433 G HA3 0.540 4.500 3.960 -0.001 0.000 0.291 433 G C 0.671 175.510 174.900 -0.101 0.000 1.016 433 G CA 0.117 45.115 45.100 -0.169 0.000 0.819 433 G HN 0.877 nan 8.290 nan 0.000 0.493 434 G N 1.103 109.876 108.800 -0.044 0.000 2.728 434 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.294 434 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.294 434 G C 0.747 175.608 174.900 -0.065 0.000 1.342 434 G CA 0.062 45.139 45.100 -0.038 0.000 0.866 434 G HN 0.839 nan 8.290 nan 0.000 0.534 435 K N -0.486 119.880 120.400 -0.057 0.000 2.459 435 K HA 0.212 4.532 4.320 -0.001 0.000 0.193 435 K C 1.108 177.701 176.600 -0.012 0.000 1.030 435 K CA 1.452 57.707 56.287 -0.053 0.000 1.026 435 K CB 0.298 32.769 32.500 -0.049 0.000 0.809 435 K HN 0.339 nan 8.250 nan 0.000 0.504 436 E N 1.156 121.351 120.200 -0.009 0.000 2.476 436 E HA 0.041 4.390 4.350 -0.001 0.000 0.191 436 E C 0.050 176.682 176.600 0.053 0.000 1.064 436 E CA 0.304 56.717 56.400 0.022 0.000 0.866 436 E CB 0.709 30.416 29.700 0.012 0.000 0.952 436 E HN 0.320 nan 8.360 nan 0.000 0.492 437 T N -0.721 113.842 114.554 0.016 0.000 2.681 437 T HA 0.328 4.678 4.350 -0.001 0.000 0.296 437 T C -1.273 173.378 174.700 -0.082 0.000 1.157 437 T CA -0.975 61.128 62.100 0.004 0.000 1.025 437 T CB 0.615 69.383 68.868 -0.167 0.000 1.441 437 T HN 0.196 nan 8.240 nan 0.000 0.504 438 W N 2.067 123.109 121.300 -0.431 0.000 2.170 438 W HA 0.447 5.107 4.660 -0.000 0.000 0.336 438 W C -0.551 175.839 176.519 -0.215 0.000 1.283 438 W CA -0.407 56.628 57.345 -0.516 0.000 1.224 438 W CB -0.300 28.501 29.460 -1.097 0.000 1.132 438 W HN 0.643 nan 8.180 nan 0.000 0.571 439 H N 1.826 120.886 119.070 -0.017 0.000 2.906 439 H HA 0.347 4.903 4.556 -0.001 0.000 0.324 439 H C -1.281 174.068 175.328 0.037 0.000 0.973 439 H CA 0.040 56.013 56.048 -0.124 0.000 1.321 439 H CB 1.862 31.550 29.762 -0.125 0.000 1.535 439 H HN 0.541 nan 8.280 nan 0.000 0.518 440 S N 2.977 118.579 115.700 -0.163 0.000 2.790 440 S HA 0.874 5.344 4.470 -0.001 0.000 0.292 440 S C -1.640 172.882 174.600 -0.130 0.000 1.197 440 S CA 0.010 58.206 58.200 -0.006 0.000 0.851 440 S CB 1.741 64.996 63.200 0.091 0.000 1.217 440 S HN 0.820 nan 8.310 nan 0.000 0.526 441 A N 0.292 123.142 122.820 0.050 0.000 2.572 441 A HA 0.899 5.219 4.320 -0.001 0.000 0.295 441 A C -0.518 177.149 177.584 0.139 0.000 1.072 441 A CA -0.142 51.820 52.037 -0.124 0.000 0.691 441 A CB 1.129 20.041 19.000 -0.146 0.000 1.291 441 A HN 1.396 nan 8.150 nan 0.000 0.404 442 A N 0.312 123.143 122.820 0.018 0.000 2.269 442 A HA 0.839 5.159 4.320 -0.001 0.000 0.319 442 A C 0.023 177.702 177.584 0.158 0.000 1.110 442 A CA -0.328 51.809 52.037 0.168 0.000 0.847 442 A CB 0.576 19.677 19.000 0.170 0.000 1.161 442 A HN 0.967 nan 8.150 nan 0.000 0.497 443 T N 1.227 115.901 114.554 0.200 0.000 2.847 443 T HA 0.601 4.951 4.350 -0.001 0.000 0.291 443 T C -0.249 174.544 174.700 0.154 0.000 0.998 443 T CA 0.075 62.307 62.100 0.219 0.000 0.967 443 T CB 1.234 70.248 68.868 0.243 0.000 0.954 443 T HN 1.060 nan 8.240 nan 0.000 0.441 444 A N 3.714 126.641 122.820 0.178 0.000 2.301 444 A HA 0.822 5.142 4.320 -0.001 0.000 0.312 444 A C -0.498 177.214 177.584 0.213 0.000 1.182 444 A CA -0.566 51.583 52.037 0.185 0.000 0.826 444 A CB 0.086 19.237 19.000 0.252 0.000 1.134 444 A HN 0.778 nan 8.150 nan 0.000 0.501 445 I N 1.702 122.365 120.570 0.154 0.000 2.465 445 I HA 0.419 4.588 4.170 -0.001 0.000 0.291 445 I C -1.131 175.019 176.117 0.055 0.000 1.014 445 I CA -0.001 61.407 61.300 0.179 0.000 1.093 445 I CB 1.591 39.697 38.000 0.177 0.000 1.267 445 I HN 0.617 nan 8.210 nan 0.000 0.431 446 Y N 4.248 124.571 120.300 0.040 0.000 2.391 446 Y HA 0.658 5.207 4.550 -0.001 0.000 0.341 446 Y C -0.484 175.292 175.900 -0.207 0.000 0.965 446 Y CA -0.446 57.662 58.100 0.013 0.000 1.067 446 Y CB 2.090 40.643 38.460 0.155 0.000 1.199 446 Y HN 0.489 nan 8.280 nan 0.000 0.450 447 c N 3.390 121.778 118.600 -0.353 0.000 2.797 447 c HA 0.424 4.993 4.570 -0.001 0.000 0.306 447 c C -0.539 172.886 174.090 -1.108 0.000 1.207 447 c CA -1.213 54.620 56.329 -0.827 0.000 1.507 447 c CB 1.629 43.862 42.510 -0.462 0.000 2.028 447 c HN 0.782 nan 8.230 nan 0.000 0.475 448 L N 4.428 124.707 121.223 -1.574 0.000 2.534 448 L HA 0.406 4.745 4.340 -0.001 0.000 0.271 448 L C -0.038 176.577 176.870 -0.425 0.000 1.178 448 L CA 1.361 55.644 54.840 -0.929 0.000 0.907 448 L CB -0.089 41.570 42.059 -0.667 0.000 1.164 448 L HN 0.792 nan 8.230 nan 0.000 0.482 449 M N 4.664 124.119 119.600 -0.241 0.000 2.274 449 M HA 0.672 5.152 4.480 -0.001 0.000 0.272 449 M C 0.053 176.321 176.300 -0.053 0.000 1.053 449 M CA -0.142 55.078 55.300 -0.133 0.000 0.978 449 M CB 1.243 33.761 32.600 -0.137 0.000 1.836 449 M HN 0.805 nan 8.290 nan 0.000 0.484 450 G N 2.659 111.443 108.800 -0.027 0.000 2.697 450 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.240 450 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.240 450 G C -0.496 174.425 174.900 0.034 0.000 1.346 450 G CA -0.071 45.030 45.100 0.002 0.000 0.887 450 G HN 1.733 nan 8.290 nan 0.000 0.569 451 S N -0.914 114.809 115.700 0.039 0.000 2.766 451 S HA 1.028 5.498 4.470 -0.001 0.000 0.307 451 S C 0.978 175.616 174.600 0.063 0.000 1.121 451 S CA 0.673 58.909 58.200 0.060 0.000 0.980 451 S CB 1.657 64.883 63.200 0.044 0.000 1.159 451 S HN 3.026 nan 8.310 nan 0.000 0.546 452 G N 0.156 109.000 108.800 0.074 0.000 2.445 452 G HA2 0.120 4.080 3.960 -0.001 0.000 0.212 452 G HA3 0.120 4.080 3.960 -0.001 0.000 0.212 452 G C -1.413 173.547 174.900 0.100 0.000 1.217 452 G CA -0.082 45.060 45.100 0.071 0.000 1.002 452 G HN 1.250 nan 8.290 nan 0.000 0.574 453 Q N -0.443 119.412 119.800 0.092 0.000 2.433 453 Q HA 0.700 5.040 4.340 -0.001 0.000 0.279 453 Q C -0.211 175.863 176.000 0.122 0.000 1.105 453 Q CA -1.086 54.785 55.803 0.113 0.000 0.815 453 Q CB 2.333 31.124 28.738 0.089 0.000 1.403 453 Q HN 1.321 nan 8.270 nan 0.000 0.435 454 L N 1.877 123.189 121.223 0.149 0.000 2.513 454 L HA -0.080 4.259 4.340 -0.001 0.000 0.272 454 L C -0.036 176.939 176.870 0.175 0.000 1.187 454 L CA -0.129 54.820 54.840 0.181 0.000 0.895 454 L CB 0.272 42.445 42.059 0.189 0.000 1.147 454 L HN 0.586 nan 8.230 nan 0.000 0.483 455 L N 5.455 126.798 121.223 0.200 0.000 2.316 455 L HA 0.244 4.584 4.340 -0.001 0.000 0.207 455 L C -0.165 176.913 176.870 0.346 0.000 1.070 455 L CA 0.825 55.775 54.840 0.185 0.000 0.820 455 L CB -0.411 41.691 42.059 0.072 0.000 0.992 455 L HN 0.615 nan 8.230 nan 0.000 0.466 456 W N 0.711 122.089 121.300 0.129 0.000 3.127 456 W HA 0.322 4.982 4.660 -0.000 0.000 0.330 456 W C -0.483 176.159 176.519 0.205 0.000 1.187 456 W CA -1.669 55.749 57.345 0.122 0.000 1.198 456 W CB 1.142 30.646 29.460 0.073 0.000 1.408 456 W HN 0.040 nan 8.180 nan 0.000 0.529 457 D N 0.702 121.158 120.400 0.092 0.000 2.432 457 D HA 0.516 5.156 4.640 -0.001 0.000 0.258 457 D C -0.787 175.509 176.300 -0.007 0.000 1.146 457 D CA -0.241 53.806 54.000 0.078 0.000 1.015 457 D CB 1.515 42.307 40.800 -0.013 0.000 1.107 457 D HN 0.105 nan 8.370 nan 0.000 0.529 458 T N -0.099 114.506 114.554 0.084 0.000 2.807 458 T HA 0.478 4.828 4.350 -0.001 0.000 0.279 458 T C -0.053 174.649 174.700 0.002 0.000 0.993 458 T CA -0.768 61.361 62.100 0.048 0.000 0.970 458 T CB 1.336 70.315 68.868 0.185 0.000 0.950 458 T HN 0.473 nan 8.240 nan 0.000 0.441 459 V N 0.851 120.739 119.914 -0.043 0.000 2.769 459 V HA 0.685 4.805 4.120 -0.001 0.000 0.312 459 V C 1.256 177.360 176.094 0.017 0.000 1.058 459 V CA -0.448 61.840 62.300 -0.020 0.000 0.952 459 V CB 1.310 33.099 31.823 -0.058 0.000 1.019 459 V HN 0.936 nan 8.190 nan 0.000 0.445 460 T N -0.915 113.672 114.554 0.056 0.000 2.896 460 T HA 0.227 4.576 4.350 -0.001 0.000 0.263 460 T C 1.677 176.413 174.700 0.060 0.000 1.050 460 T CA 1.567 63.732 62.100 0.108 0.000 1.140 460 T CB -0.411 68.616 68.868 0.264 0.000 0.877 460 T HN 2.544 nan 8.240 nan 0.000 0.457 461 G N 0.532 109.351 108.800 0.031 0.000 2.179 461 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.260 461 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.260 461 G C 0.093 174.984 174.900 -0.015 0.000 0.977 461 G CA 0.053 45.148 45.100 -0.008 0.000 0.641 461 G HN 0.775 nan 8.290 nan 0.000 0.533 462 V N 1.473 121.395 119.914 0.014 0.000 2.461 462 V HA 0.467 4.586 4.120 -0.001 0.000 0.275 462 V C 0.110 176.202 176.094 -0.004 0.000 1.047 462 V CA -0.403 61.879 62.300 -0.029 0.000 0.955 462 V CB 1.753 33.493 31.823 -0.139 0.000 0.988 462 V HN 0.337 nan 8.190 nan 0.000 0.471 463 D N 4.626 125.025 120.400 -0.001 0.000 2.317 463 D HA 0.304 4.943 4.640 -0.001 0.000 0.234 463 D C 0.740 177.071 176.300 0.051 0.000 1.112 463 D CA -0.330 53.678 54.000 0.014 0.000 0.840 463 D CB 1.541 42.348 40.800 0.012 0.000 1.078 463 D HN 0.472 nan 8.370 nan 0.000 0.486 464 M N 2.486 122.096 119.600 0.017 0.000 2.630 464 M HA -0.021 4.458 4.480 -0.001 0.000 0.254 464 M C 1.621 177.970 176.300 0.082 0.000 1.092 464 M CA 0.376 55.688 55.300 0.020 0.000 1.087 464 M CB 0.234 32.676 32.600 -0.263 0.000 1.453 464 M HN 0.448 nan 8.290 nan 0.000 0.509 465 A N 0.271 123.126 122.820 0.058 0.000 2.123 465 A HA 0.199 4.519 4.320 -0.001 0.000 0.214 465 A C 1.151 178.793 177.584 0.096 0.000 1.152 465 A CA 0.258 52.335 52.037 0.066 0.000 0.728 465 A CB -0.104 18.916 19.000 0.034 0.000 0.814 465 A HN 0.335 nan 8.150 nan 0.000 0.464 466 L N 0.000 121.284 121.223 0.102 0.000 2.949 466 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 466 L CA 0.000 54.888 54.840 0.081 0.000 0.813 466 L CB 0.000 42.087 42.059 0.047 0.000 0.961 466 L HN 0.000 nan 8.230 nan 0.000 0.502