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 3k39_1_C 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 0.000 177.203 177.300 -0.161 0.000 1.155 78 P CA 0.000 63.048 63.100 -0.087 0.000 0.800 78 P CB 0.000 31.660 31.700 -0.067 0.000 0.726 79 E N -0.610 119.504 120.200 -0.142 0.000 2.410 79 E HA 0.400 4.728 4.350 -0.037 0.000 0.269 79 E C -0.976 175.544 176.600 -0.132 0.000 0.937 79 E CA -0.462 55.815 56.400 -0.206 0.000 0.793 79 E CB 1.146 30.808 29.700 -0.063 0.000 1.314 79 E HN 0.448 nan 8.360 nan 0.000 0.447 80 W N 1.141 122.459 121.300 0.029 0.000 2.193 80 W HA 0.112 4.749 4.660 -0.038 0.000 0.338 80 W C 1.029 177.525 176.519 -0.038 0.000 1.310 80 W CA -0.316 56.997 57.345 -0.053 0.000 1.243 80 W CB 0.348 29.729 29.460 -0.133 0.000 1.165 80 W HN 0.232 nan 8.180 nan 0.000 0.566 81 T N 0.029 114.667 114.554 0.140 0.000 2.927 81 T HA 0.603 4.931 4.350 -0.037 0.000 0.281 81 T C -1.118 173.450 174.700 -0.220 0.000 0.998 81 T CA -0.627 61.515 62.100 0.070 0.000 1.019 81 T CB 1.184 70.092 68.868 0.067 0.000 1.061 81 T HN 0.342 nan 8.240 nan 0.000 0.518 82 Y N -0.122 120.145 120.300 -0.054 0.000 2.562 82 Y HA 0.508 5.036 4.550 -0.037 0.000 0.345 82 Y C -2.310 173.450 175.900 -0.234 0.000 1.045 82 Y CA -2.476 55.511 58.100 -0.188 0.000 1.028 82 Y CB 1.878 40.257 38.460 -0.136 0.000 1.297 82 Y HN 0.559 nan 8.280 nan 0.000 0.463 83 P HA 0.261 nan 4.420 nan 0.000 0.268 83 P C -1.004 176.256 177.300 -0.067 0.000 1.205 83 P CA -0.120 62.864 63.100 -0.194 0.000 0.771 83 P CB 1.232 32.722 31.700 -0.349 0.000 0.858 84 R N 1.156 121.646 120.500 -0.017 0.000 2.943 84 R HA 0.555 4.873 4.340 -0.037 0.000 0.246 84 R C -0.285 176.020 176.300 0.009 0.000 1.201 84 R CA -1.237 54.860 56.100 -0.005 0.000 1.056 84 R CB -0.113 30.190 30.300 0.006 0.000 1.243 84 R HN 0.211 nan 8.270 nan 0.000 0.498 85 L N 1.289 122.519 121.223 0.011 0.000 2.525 85 L HA 0.058 4.376 4.340 -0.037 0.000 0.278 85 L C 0.036 176.926 176.870 0.033 0.000 1.218 85 L CA 0.667 55.523 54.840 0.027 0.000 0.878 85 L CB 0.226 42.299 42.059 0.023 0.000 1.127 85 L HN 0.603 nan 8.230 nan 0.000 0.492 86 S N 1.407 117.138 115.700 0.052 0.000 2.576 86 S HA 0.127 4.574 4.470 -0.037 0.000 0.272 86 S C 0.220 174.840 174.600 0.033 0.000 1.352 86 S CA -0.859 57.369 58.200 0.046 0.000 1.021 86 S CB 0.346 63.592 63.200 0.078 0.000 0.887 86 S HN 0.695 nan 8.310 nan 0.000 0.542 87 c N 2.891 121.497 118.600 0.010 0.000 2.656 87 c HA 0.315 4.863 4.570 -0.037 0.000 0.391 87 c C -1.806 172.293 174.090 0.016 0.000 1.300 87 c CA -1.116 55.215 56.329 0.002 0.000 2.302 87 c CB -0.890 41.607 42.510 -0.023 0.000 2.655 87 c HN 0.611 nan 8.230 nan 0.000 0.656 88 P HA 0.417 nan 4.420 nan 0.000 0.266 88 P C 0.006 177.324 177.300 0.030 0.000 1.195 88 P CA 1.076 64.195 63.100 0.031 0.000 0.768 88 P CB 0.207 31.918 31.700 0.019 0.000 0.838 89 G N 0.173 109.013 108.800 0.067 0.000 2.340 89 G HA2 0.379 4.317 3.960 -0.037 0.000 0.300 89 G HA3 0.379 4.317 3.960 -0.037 0.000 0.300 89 G C -0.447 174.558 174.900 0.174 0.000 1.488 89 G CA -0.113 45.036 45.100 0.081 0.000 0.878 89 G HN 0.466 nan 8.290 nan 0.000 0.618 90 S N -1.756 114.068 115.700 0.207 0.000 2.993 90 S HA 0.600 5.048 4.470 -0.037 0.000 0.257 90 S C 0.185 175.044 174.600 0.432 0.000 0.997 90 S CA 0.725 59.127 58.200 0.337 0.000 1.191 90 S CB 0.907 64.234 63.200 0.212 0.000 1.143 90 S HN 1.548 nan 8.310 nan 0.000 0.655 91 T N 0.960 115.707 114.554 0.323 0.000 2.932 91 T HA 0.648 4.976 4.350 -0.037 0.000 0.318 91 T C -1.843 172.985 174.700 0.213 0.000 1.265 91 T CA -0.390 61.911 62.100 0.334 0.000 1.036 91 T CB 0.763 69.782 68.868 0.252 0.000 1.209 91 T HN 0.080 nan 8.240 nan 0.000 0.484 92 F N 2.904 122.742 119.950 -0.187 0.000 2.371 92 F HA 0.625 5.130 4.527 -0.036 0.000 0.329 92 F C 0.968 176.784 175.800 0.025 0.000 1.107 92 F CA -0.413 57.481 58.000 -0.177 0.000 1.137 92 F CB 1.145 39.992 39.000 -0.255 0.000 1.214 92 F HN 0.391 nan 8.300 nan 0.000 0.536 93 Q N 0.600 120.495 119.800 0.157 0.000 2.528 93 Q HA 0.256 4.574 4.340 -0.037 0.000 0.289 93 Q C -0.955 175.076 176.000 0.052 0.000 1.091 93 Q CA -1.208 54.696 55.803 0.169 0.000 0.797 93 Q CB 2.391 31.158 28.738 0.049 0.000 1.466 93 Q HN 0.522 nan 8.270 nan 0.000 0.436 94 K N 0.281 120.614 120.400 -0.112 0.000 2.379 94 K HA 0.323 4.621 4.320 -0.037 0.000 0.284 94 K C 0.075 176.448 176.600 -0.378 0.000 1.044 94 K CA 0.467 56.330 56.287 -0.706 0.000 0.974 94 K CB 0.521 32.841 32.500 -0.301 0.000 0.962 94 K HN 0.678 nan 8.250 nan 0.000 0.474 95 A N 4.765 127.334 122.820 -0.417 0.000 1.969 95 A HA 0.233 4.531 4.320 -0.037 0.000 0.205 95 A C -0.236 177.271 177.584 -0.128 0.000 1.364 95 A CA 0.202 52.120 52.037 -0.198 0.000 0.756 95 A CB 0.226 19.135 19.000 -0.151 0.000 0.988 95 A HN 0.599 nan 8.150 nan 0.000 0.490 96 L N -1.146 119.998 121.223 -0.132 0.000 2.592 96 L HA 0.659 4.977 4.340 -0.037 0.000 0.258 96 L C -2.091 174.755 176.870 -0.040 0.000 0.926 96 L CA -0.490 54.315 54.840 -0.058 0.000 0.885 96 L CB 1.971 44.013 42.059 -0.028 0.000 1.380 96 L HN 0.245 nan 8.230 nan 0.000 0.415 97 L N 5.409 126.625 121.223 -0.011 0.000 2.341 97 L HA 0.705 5.023 4.340 -0.037 0.000 0.278 97 L C -1.314 175.576 176.870 0.033 0.000 1.005 97 L CA -0.274 54.576 54.840 0.016 0.000 0.818 97 L CB 1.583 43.655 42.059 0.021 0.000 1.259 97 L HN 0.502 nan 8.230 nan 0.000 0.418 98 I N 4.334 124.930 120.570 0.044 0.000 2.347 98 I HA 0.262 4.410 4.170 -0.037 0.000 0.283 98 I C 0.105 176.295 176.117 0.123 0.000 1.058 98 I CA 0.014 61.362 61.300 0.081 0.000 1.202 98 I CB 0.612 38.652 38.000 0.066 0.000 1.386 98 I HN 0.662 nan 8.210 nan 0.000 0.475 99 S N 8.209 123.970 115.700 0.102 0.000 2.426 99 S HA 0.443 4.891 4.470 -0.037 0.000 0.236 99 S C -1.618 172.998 174.600 0.026 0.000 1.368 99 S CA -1.228 57.030 58.200 0.096 0.000 1.154 99 S CB 0.722 63.950 63.200 0.047 0.000 1.037 99 S HN 0.265 nan 8.310 nan 0.000 0.481 100 P HA -0.023 nan 4.420 nan 0.000 0.223 100 P C 0.826 177.982 177.300 -0.240 0.000 1.151 100 P CA 0.794 63.863 63.100 -0.051 0.000 0.787 100 P CB 0.047 31.621 31.700 -0.210 0.000 0.788 101 H N -1.234 117.781 119.070 -0.091 0.000 2.551 101 H HA 0.192 4.728 4.556 -0.033 0.000 0.266 101 H C 1.680 176.827 175.328 -0.303 0.000 0.977 101 H CA 0.371 56.272 56.048 -0.246 0.000 1.163 101 H CB 0.116 29.656 29.762 -0.370 0.000 1.381 101 H HN 0.014 nan 8.280 nan 0.000 0.581 102 R N 0.549 120.836 120.500 -0.354 0.000 2.316 102 R HA -0.102 4.216 4.340 -0.037 0.000 0.232 102 R C 0.388 176.268 176.300 -0.699 0.000 1.137 102 R CA 0.715 56.452 56.100 -0.606 0.000 1.012 102 R CB -0.338 29.420 30.300 -0.903 0.000 0.859 102 R HN 0.298 nan 8.270 nan 0.000 0.474 103 F N -2.196 117.708 119.950 -0.077 0.000 2.724 103 F HA 0.333 4.845 4.527 -0.024 0.000 0.310 103 F C 1.658 177.395 175.800 -0.106 0.000 1.107 103 F CA -0.371 57.580 58.000 -0.082 0.000 1.218 103 F CB 0.354 39.302 39.000 -0.087 0.000 1.042 103 F HN -0.131 nan 8.300 nan 0.000 0.540 104 G N -0.134 108.650 108.800 -0.027 0.000 3.371 104 G HA2 0.131 4.069 3.960 -0.037 0.000 0.248 104 G HA3 0.131 4.069 3.960 -0.037 0.000 0.248 104 G C 0.174 175.025 174.900 -0.081 0.000 1.161 104 G CA -0.220 44.827 45.100 -0.090 0.000 0.796 104 G HN 0.176 nan 8.290 nan 0.000 0.539 105 E N -0.389 119.796 120.200 -0.025 0.000 2.418 105 E HA 0.218 4.546 4.350 -0.037 0.000 0.261 105 E C 1.412 178.017 176.600 0.008 0.000 1.070 105 E CA 0.119 56.519 56.400 -0.001 0.000 0.931 105 E CB 0.570 30.279 29.700 0.015 0.000 0.954 105 E HN -0.042 nan 8.360 nan 0.000 0.439 106 T N 1.810 116.377 114.554 0.023 0.000 2.720 106 T HA -0.145 4.183 4.350 -0.037 0.000 0.268 106 T C 1.227 175.938 174.700 0.017 0.000 1.037 106 T CA 1.111 63.225 62.100 0.024 0.000 1.144 106 T CB 0.010 68.899 68.868 0.035 0.000 0.864 106 T HN 0.270 nan 8.240 nan 0.000 0.444 107 K N 0.944 121.356 120.400 0.020 0.000 2.432 107 K HA 0.146 4.444 4.320 -0.037 0.000 0.196 107 K C 1.322 177.934 176.600 0.020 0.000 1.038 107 K CA 0.051 56.348 56.287 0.018 0.000 0.986 107 K CB -0.286 32.225 32.500 0.020 0.000 0.782 107 K HN 0.377 nan 8.250 nan 0.000 0.485 108 G N 0.948 109.763 108.800 0.024 0.000 2.543 108 G HA2 0.098 4.036 3.960 -0.037 0.000 0.290 108 G HA3 0.098 4.036 3.960 -0.037 0.000 0.290 108 G C 0.116 175.025 174.900 0.016 0.000 1.310 108 G CA -0.474 44.644 45.100 0.031 0.000 1.025 108 G HN 0.111 nan 8.290 nan 0.000 0.502 109 N N -0.333 118.373 118.700 0.010 0.000 2.497 109 N HA 0.228 4.946 4.740 -0.037 0.000 0.284 109 N C -0.464 175.034 175.510 -0.020 0.000 1.459 109 N CA -0.131 52.915 53.050 -0.007 0.000 0.899 109 N CB 1.183 39.661 38.487 -0.015 0.000 1.316 109 N HN 0.248 nan 8.380 nan 0.000 0.500 110 S N -0.076 115.619 115.700 -0.010 0.000 2.726 110 S HA 0.787 5.235 4.470 -0.037 0.000 0.308 110 S C -0.016 174.570 174.600 -0.024 0.000 1.115 110 S CA -0.657 57.526 58.200 -0.027 0.000 0.965 110 S CB 2.280 65.464 63.200 -0.026 0.000 1.145 110 S HN 0.223 nan 8.310 nan 0.000 0.532 111 A N 2.286 125.083 122.820 -0.038 0.000 3.410 111 A HA 0.489 4.787 4.320 -0.037 0.000 0.276 111 A C -2.938 174.612 177.584 -0.058 0.000 0.995 111 A CA -1.294 50.724 52.037 -0.032 0.000 0.934 111 A CB 0.035 19.026 19.000 -0.014 0.000 1.191 111 A HN 0.452 nan 8.150 nan 0.000 0.511 112 P HA 0.157 nan 4.420 nan 0.000 0.268 112 P C -0.097 177.119 177.300 -0.140 0.000 1.204 112 P CA 0.352 63.334 63.100 -0.197 0.000 0.768 112 P CB 0.876 32.310 31.700 -0.443 0.000 0.842 113 L N 3.918 125.081 121.223 -0.099 0.000 2.397 113 L HA 0.227 4.545 4.340 -0.037 0.000 0.271 113 L C 1.129 178.055 176.870 0.094 0.000 1.148 113 L CA -0.593 54.243 54.840 -0.007 0.000 0.825 113 L CB 0.152 42.171 42.059 -0.067 0.000 1.117 113 L HN 0.279 nan 8.230 nan 0.000 0.456 114 I N 4.623 125.305 120.570 0.187 0.000 2.436 114 I HA 0.129 4.276 4.170 -0.037 0.000 0.289 114 I C 0.023 176.290 176.117 0.249 0.000 1.083 114 I CA 0.168 61.631 61.300 0.272 0.000 1.372 114 I CB 0.359 38.529 38.000 0.283 0.000 1.408 114 I HN 0.443 nan 8.210 nan 0.000 0.516 115 I N 4.902 125.616 120.570 0.240 0.000 3.279 115 I HA 0.735 4.883 4.170 -0.037 0.000 0.315 115 I C -0.568 175.650 176.117 0.169 0.000 1.187 115 I CA -0.799 60.606 61.300 0.175 0.000 0.953 115 I CB 2.014 40.053 38.000 0.065 0.000 1.279 115 I HN 0.400 nan 8.210 nan 0.000 0.465 116 R N -0.055 120.525 120.500 0.132 0.000 2.762 116 R HA 0.414 4.731 4.340 -0.037 0.000 0.271 116 R C -1.221 175.142 176.300 0.105 0.000 1.038 116 R CA -0.976 55.177 56.100 0.088 0.000 0.906 116 R CB 1.516 31.879 30.300 0.106 0.000 1.259 116 R HN 0.789 nan 8.270 nan 0.000 0.457 117 E N 0.159 120.422 120.200 0.106 0.000 2.230 117 E HA -0.151 4.177 4.350 -0.037 0.000 0.206 117 E C -2.516 174.240 176.600 0.260 0.000 1.309 117 E CA 0.490 57.027 56.400 0.228 0.000 0.697 117 E CB -1.137 28.716 29.700 0.254 0.000 1.146 117 E HN 0.236 nan 8.360 nan 0.000 0.363 118 P HA 0.515 nan 4.420 nan 0.000 0.278 118 P C -0.321 177.019 177.300 0.066 0.000 1.258 118 P CA -0.372 62.825 63.100 0.162 0.000 0.811 118 P CB 0.629 32.499 31.700 0.284 0.000 1.063 119 F N -1.828 117.939 119.950 -0.306 0.000 2.799 119 F HA 0.649 5.157 4.527 -0.032 0.000 0.316 119 F C -2.050 173.528 175.800 -0.370 0.000 1.155 119 F CA -1.208 56.161 58.000 -1.053 0.000 0.916 119 F CB 0.448 38.968 39.000 -0.800 0.000 1.294 119 F HN 0.064 nan 8.300 nan 0.000 0.447 120 I N 1.940 122.376 120.570 -0.225 0.000 2.569 120 I HA 0.861 5.009 4.170 -0.037 0.000 0.296 120 I C -0.679 175.528 176.117 0.151 0.000 1.028 120 I CA -1.140 60.064 61.300 -0.159 0.000 1.082 120 I CB 2.053 39.586 38.000 -0.779 0.000 1.264 120 I HN 1.015 nan 8.210 nan 0.000 0.429 121 A N 4.337 127.348 122.820 0.318 0.000 2.488 121 A HA 0.793 5.091 4.320 -0.037 0.000 0.298 121 A C -1.432 176.497 177.584 0.576 0.000 1.044 121 A CA -0.429 51.920 52.037 0.520 0.000 0.693 121 A CB 1.433 20.847 19.000 0.689 0.000 1.272 121 A HN 0.740 nan 8.150 nan 0.000 0.402 122 c N 1.093 119.975 118.600 0.471 0.000 2.563 122 c HA 0.912 5.460 4.570 -0.037 0.000 0.314 122 c C 1.093 175.254 174.090 0.119 0.000 1.199 122 c CA -0.095 56.452 56.329 0.363 0.000 1.564 122 c CB 1.275 43.956 42.510 0.286 0.000 2.173 122 c HN 1.222 nan 8.230 nan 0.000 0.485 123 G N 1.525 110.272 108.800 -0.088 0.000 2.795 123 G HA2 0.592 4.529 3.960 -0.037 0.000 0.267 123 G HA3 0.592 4.529 3.960 -0.037 0.000 0.267 123 G C -2.043 172.697 174.900 -0.267 0.000 1.362 123 G CA -0.645 44.123 45.100 -0.554 0.000 1.048 123 G HN 0.435 nan 8.290 nan 0.000 0.547 124 P HA 0.078 nan 4.420 nan 0.000 0.229 124 P C 1.006 178.264 177.300 -0.069 0.000 1.160 124 P CA 1.212 64.240 63.100 -0.120 0.000 0.777 124 P CB 0.203 31.848 31.700 -0.092 0.000 0.814 125 K N -2.497 117.857 120.400 -0.077 0.000 2.474 125 K HA 0.284 4.582 4.320 -0.037 0.000 0.204 125 K C 0.646 177.263 176.600 0.029 0.000 1.220 125 K CA -0.117 56.163 56.287 -0.011 0.000 0.966 125 K CB 0.815 33.315 32.500 -0.000 0.000 1.049 125 K HN -0.098 nan 8.250 nan 0.000 0.554 126 E N 0.626 120.862 120.200 0.059 0.000 2.314 126 E HA 0.353 4.681 4.350 -0.037 0.000 0.272 126 E C -1.479 175.235 176.600 0.191 0.000 0.884 126 E CA -0.977 55.497 56.400 0.123 0.000 0.753 126 E CB 2.314 32.122 29.700 0.180 0.000 1.213 126 E HN 0.180 nan 8.360 nan 0.000 0.432 127 c N 3.375 122.059 118.600 0.139 0.000 2.303 127 c HA 0.452 5.000 4.570 -0.037 0.000 0.326 127 c C -0.116 173.982 174.090 0.012 0.000 1.285 127 c CA -0.717 55.699 56.329 0.145 0.000 1.675 127 c CB 0.190 42.765 42.510 0.109 0.000 2.289 127 c HN 0.533 nan 8.230 nan 0.000 0.512 128 K N 1.699 122.059 120.400 -0.067 0.000 2.164 128 K HA 0.328 4.626 4.320 -0.037 0.000 0.258 128 K C -0.401 175.911 176.600 -0.480 0.000 0.951 128 K CA -0.359 55.668 56.287 -0.433 0.000 0.844 128 K CB 1.241 33.189 32.500 -0.920 0.000 1.099 128 K HN 0.807 nan 8.250 nan 0.000 0.435 129 H N 3.857 122.544 119.070 -0.638 0.000 2.641 129 H HA 0.227 4.760 4.556 -0.040 0.000 0.295 129 H C -1.074 173.827 175.328 -0.711 0.000 1.070 129 H CA -0.723 55.017 56.048 -0.514 0.000 1.257 129 H CB 0.292 29.878 29.762 -0.294 0.000 1.393 129 H HN 0.346 nan 8.280 nan 0.000 0.464 130 F N 2.929 122.514 119.950 -0.607 0.000 2.403 130 F HA 0.632 5.141 4.527 -0.029 0.000 0.326 130 F C 0.356 175.736 175.800 -0.699 0.000 1.081 130 F CA -0.226 57.298 58.000 -0.793 0.000 1.041 130 F CB 1.782 39.979 39.000 -1.338 0.000 1.234 130 F HN 0.608 nan 8.300 nan 0.000 0.503 131 A N 1.189 123.851 122.820 -0.263 0.000 2.601 131 A HA 0.718 5.015 4.320 -0.037 0.000 0.291 131 A C -1.913 175.643 177.584 -0.047 0.000 1.075 131 A CA -0.825 51.127 52.037 -0.142 0.000 0.671 131 A CB 1.104 19.993 19.000 -0.185 0.000 1.277 131 A HN 0.675 nan 8.150 nan 0.000 0.417 132 L N 1.836 123.075 121.223 0.027 0.000 2.270 132 L HA 0.417 4.735 4.340 -0.037 0.000 0.286 132 L C 0.705 177.577 176.870 0.005 0.000 1.059 132 L CA -0.322 54.537 54.840 0.033 0.000 0.839 132 L CB 1.158 43.270 42.059 0.088 0.000 1.221 132 L HN 0.807 nan 8.230 nan 0.000 0.431 133 T N 0.713 115.246 114.554 -0.034 0.000 2.868 133 T HA 0.119 4.447 4.350 -0.037 0.000 0.292 133 T C 0.907 175.638 174.700 0.052 0.000 1.028 133 T CA -0.197 61.907 62.100 0.008 0.000 1.059 133 T CB 0.440 69.243 68.868 -0.108 0.000 0.991 133 T HN 0.512 nan 8.240 nan 0.000 0.531 134 H N 3.100 122.281 119.070 0.185 0.000 2.538 134 H HA 0.071 4.605 4.556 -0.038 0.000 0.286 134 H C -0.250 175.268 175.328 0.316 0.000 1.035 134 H CA -0.024 56.170 56.048 0.244 0.000 1.169 134 H CB -0.183 29.712 29.762 0.222 0.000 1.417 134 H HN 0.809 nan 8.280 nan 0.000 0.567 135 Y N 0.096 120.532 120.300 0.226 0.000 3.389 135 Y HA -0.265 4.265 4.550 -0.033 0.000 0.213 135 Y C -0.124 175.870 175.900 0.157 0.000 1.272 135 Y CA 0.307 58.526 58.100 0.198 0.000 1.444 135 Y CB -1.420 37.118 38.460 0.130 0.000 1.445 135 Y HN 0.439 nan 8.280 nan 0.000 0.583 136 A N -0.439 122.584 122.820 0.339 0.000 2.569 136 A HA 1.030 5.328 4.320 -0.037 0.000 0.290 136 A C -0.863 176.880 177.584 0.265 0.000 1.136 136 A CA -0.212 52.023 52.037 0.330 0.000 0.710 136 A CB 1.360 20.597 19.000 0.395 0.000 1.303 136 A HN 1.213 nan 8.150 nan 0.000 0.413 137 A N -0.201 122.770 122.820 0.253 0.000 2.532 137 A HA 0.812 5.110 4.320 -0.037 0.000 0.290 137 A C -1.006 176.687 177.584 0.182 0.000 1.143 137 A CA -0.493 51.645 52.037 0.168 0.000 0.728 137 A CB 1.612 20.676 19.000 0.107 0.000 1.317 137 A HN 0.849 nan 8.150 nan 0.000 0.414 138 Q N 1.015 120.851 119.800 0.060 0.000 2.325 138 Q HA 0.488 4.806 4.340 -0.037 0.000 0.270 138 Q C -2.721 173.242 176.000 -0.063 0.000 1.020 138 Q CA -2.090 53.685 55.803 -0.047 0.000 0.785 138 Q CB 2.330 30.794 28.738 -0.457 0.000 1.259 138 Q HN 0.532 nan 8.270 nan 0.000 0.452 139 P HA 0.437 nan 4.420 nan 0.000 0.274 139 P C -0.495 176.836 177.300 0.052 0.000 1.231 139 P CA 0.110 63.252 63.100 0.071 0.000 0.790 139 P CB 1.385 33.105 31.700 0.034 0.000 0.951 140 G N -0.677 108.100 108.800 -0.038 0.000 2.489 140 G HA2 0.485 4.423 3.960 -0.037 0.000 0.305 140 G HA3 0.485 4.423 3.960 -0.037 0.000 0.305 140 G C -0.558 174.014 174.900 -0.548 0.000 1.311 140 G CA -0.179 44.818 45.100 -0.172 0.000 0.813 140 G HN 0.505 nan 8.290 nan 0.000 0.480 141 G N -1.341 107.132 108.800 -0.545 0.000 3.863 141 G HA2 0.414 4.351 3.960 -0.037 0.000 0.290 141 G HA3 0.414 4.351 3.960 -0.037 0.000 0.290 141 G C -0.355 174.114 174.900 -0.719 0.000 1.018 141 G CA 0.082 44.770 45.100 -0.687 0.000 0.824 141 G HN 0.334 nan 8.290 nan 0.000 0.507 142 Y N 0.088 120.299 120.300 -0.149 0.000 2.734 142 Y HA 0.329 4.856 4.550 -0.038 0.000 0.278 142 Y C 1.234 177.251 175.900 0.195 0.000 1.108 142 Y CA -1.461 56.661 58.100 0.037 0.000 1.211 142 Y CB 0.018 38.532 38.460 0.091 0.000 1.182 142 Y HN 0.154 nan 8.280 nan 0.000 0.547 143 Y N -0.571 119.827 120.300 0.162 0.000 2.200 143 Y HA -0.170 4.357 4.550 -0.039 0.000 0.290 143 Y C 1.291 177.251 175.900 0.101 0.000 1.137 143 Y CA 0.093 58.285 58.100 0.152 0.000 1.163 143 Y CB -0.786 37.770 38.460 0.161 0.000 0.988 143 Y HN 0.158 nan 8.280 nan 0.000 0.518 144 N N 0.591 119.435 118.700 0.241 0.000 2.386 144 N HA 0.159 4.876 4.740 -0.037 0.000 0.273 144 N C 0.983 176.563 175.510 0.117 0.000 1.331 144 N CA 1.476 54.612 53.050 0.142 0.000 0.891 144 N CB 0.024 38.575 38.487 0.106 0.000 1.139 144 N HN 0.566 nan 8.380 nan 0.000 0.487 145 G N 1.625 110.455 108.800 0.050 0.000 2.184 145 G HA2 -0.277 3.660 3.960 -0.037 0.000 0.206 145 G HA3 -0.277 3.660 3.960 -0.037 0.000 0.206 145 G C 0.872 175.683 174.900 -0.148 0.000 0.995 145 G CA 0.479 45.586 45.100 0.011 0.000 0.651 145 G HN 0.707 nan 8.290 nan 0.000 0.511 146 T N -1.651 112.777 114.554 -0.210 0.000 3.085 146 T HA 0.186 4.514 4.350 -0.037 0.000 0.263 146 T C 1.959 176.411 174.700 -0.413 0.000 1.127 146 T CA 1.108 62.873 62.100 -0.557 0.000 1.103 146 T CB -0.090 68.671 68.868 -0.178 0.000 0.921 146 T HN 0.398 nan 8.240 nan 0.000 0.510 147 R N 1.135 121.463 120.500 -0.287 0.000 2.236 147 R HA 0.190 4.507 4.340 -0.037 0.000 0.208 147 R C 1.550 177.745 176.300 -0.176 0.000 1.036 147 R CA 0.307 56.161 56.100 -0.409 0.000 1.001 147 R CB -0.330 29.717 30.300 -0.422 0.000 0.896 147 R HN 0.511 nan 8.270 nan 0.000 0.464 148 G N 0.337 109.099 108.800 -0.064 0.000 2.636 148 G HA2 -0.059 3.879 3.960 -0.037 0.000 0.246 148 G HA3 -0.059 3.879 3.960 -0.037 0.000 0.246 148 G C -0.090 174.913 174.900 0.173 0.000 1.216 148 G CA -0.389 44.742 45.100 0.052 0.000 0.854 148 G HN 0.011 nan 8.290 nan 0.000 0.572 149 D N -0.406 120.043 120.400 0.083 0.000 2.338 149 D HA 0.084 4.701 4.640 -0.037 0.000 0.224 149 D C 0.945 177.245 176.300 0.002 0.000 0.967 149 D CA 0.754 54.790 54.000 0.060 0.000 0.896 149 D CB 0.453 41.244 40.800 -0.015 0.000 1.028 149 D HN 0.312 nan 8.370 nan 0.000 0.493 150 R N 0.541 120.967 120.500 -0.123 0.000 2.575 150 R HA 0.480 4.798 4.340 -0.037 0.000 0.293 150 R C -0.898 175.359 176.300 -0.071 0.000 0.983 150 R CA -0.689 55.222 56.100 -0.316 0.000 0.887 150 R CB 1.850 31.513 30.300 -1.061 0.000 1.184 150 R HN 0.059 nan 8.270 nan 0.000 0.445 151 N N -0.459 118.316 118.700 0.125 0.000 3.106 151 N HA 0.168 4.886 4.740 -0.037 0.000 0.253 151 N C -0.623 175.042 175.510 0.259 0.000 1.506 151 N CA -1.078 52.073 53.050 0.169 0.000 0.876 151 N CB 0.884 39.473 38.487 0.170 0.000 1.452 151 N HN 0.249 nan 8.380 nan 0.000 0.542 152 K N -0.424 120.087 120.400 0.185 0.000 2.525 152 K HA 0.281 4.579 4.320 -0.037 0.000 0.192 152 K C 0.634 177.329 176.600 0.158 0.000 1.029 152 K CA 0.618 56.999 56.287 0.158 0.000 1.029 152 K CB -0.302 32.257 32.500 0.098 0.000 0.814 152 K HN 0.423 nan 8.250 nan 0.000 0.503 153 L N -0.479 120.859 121.223 0.191 0.000 2.470 153 L HA 0.135 4.453 4.340 -0.037 0.000 0.219 153 L C 0.824 177.982 176.870 0.480 0.000 1.071 153 L CA -0.358 54.628 54.840 0.242 0.000 0.850 153 L CB 0.110 42.253 42.059 0.139 0.000 1.040 153 L HN -0.025 nan 8.230 nan 0.000 0.475 154 R N 0.369 121.060 120.500 0.318 0.000 2.500 154 R HA -0.034 4.283 4.340 -0.037 0.000 0.281 154 R C -0.995 175.476 176.300 0.286 0.000 0.953 154 R CA 0.806 57.050 56.100 0.239 0.000 1.108 154 R CB -0.021 30.363 30.300 0.140 0.000 0.901 154 R HN 0.095 nan 8.270 nan 0.000 0.410 155 H N 1.595 120.730 119.070 0.109 0.000 2.930 155 H HA 0.327 4.861 4.556 -0.036 0.000 0.371 155 H C -1.314 174.003 175.328 -0.019 0.000 1.169 155 H CA -0.801 55.300 56.048 0.088 0.000 1.157 155 H CB 1.296 31.170 29.762 0.186 0.000 1.789 155 H HN 0.362 nan 8.280 nan 0.000 0.547 156 L N 3.728 125.002 121.223 0.084 0.000 2.319 156 L HA 0.431 4.749 4.340 -0.037 0.000 0.280 156 L C -0.829 176.074 176.870 0.055 0.000 1.099 156 L CA -0.181 54.702 54.840 0.072 0.000 0.828 156 L CB -0.405 41.713 42.059 0.097 0.000 1.150 156 L HN 0.598 nan 8.230 nan 0.000 0.442 157 I N 1.954 122.494 120.570 -0.050 0.000 3.042 157 I HA 0.963 5.110 4.170 -0.037 0.000 0.310 157 I C -0.488 175.564 176.117 -0.108 0.000 1.117 157 I CA -0.415 60.764 61.300 -0.201 0.000 1.003 157 I CB 2.207 39.833 38.000 -0.624 0.000 1.228 157 I HN 0.611 nan 8.210 nan 0.000 0.443 158 S N 1.865 117.435 115.700 -0.218 0.000 2.570 158 S HA 0.936 5.383 4.470 -0.037 0.000 0.270 158 S C -0.810 173.562 174.600 -0.380 0.000 1.149 158 S CA -0.238 57.702 58.200 -0.433 0.000 0.837 158 S CB 1.434 64.220 63.200 -0.691 0.000 1.124 158 S HN 1.812 nan 8.310 nan 0.000 0.465 159 V N -1.266 118.405 119.914 -0.405 0.000 3.130 159 V HA 0.686 4.784 4.120 -0.037 0.000 0.310 159 V C -0.273 175.663 176.094 -0.264 0.000 1.158 159 V CA -1.345 60.792 62.300 -0.272 0.000 1.029 159 V CB 1.497 33.210 31.823 -0.184 0.000 1.057 159 V HN 1.222 nan 8.190 nan 0.000 0.436 160 K N 1.738 122.030 120.400 -0.181 0.000 2.472 160 K HA 0.183 4.481 4.320 -0.037 0.000 0.280 160 K C -0.275 176.272 176.600 -0.089 0.000 1.028 160 K CA -0.442 55.768 56.287 -0.129 0.000 1.045 160 K CB 0.489 32.941 32.500 -0.079 0.000 0.902 160 K HN 0.755 nan 8.250 nan 0.000 0.478 161 L N 5.112 126.288 121.223 -0.078 0.000 2.584 161 L HA 0.075 4.393 4.340 -0.037 0.000 0.272 161 L C 1.036 177.885 176.870 -0.034 0.000 1.195 161 L CA 2.156 56.962 54.840 -0.057 0.000 0.920 161 L CB 0.208 42.227 42.059 -0.067 0.000 1.173 161 L HN 0.989 nan 8.230 nan 0.000 0.489 162 G N 2.839 111.623 108.800 -0.026 0.000 2.255 162 G HA2 -0.165 3.773 3.960 -0.037 0.000 0.196 162 G HA3 -0.165 3.773 3.960 -0.037 0.000 0.196 162 G C 0.192 175.087 174.900 -0.008 0.000 0.998 162 G CA -0.252 44.840 45.100 -0.013 0.000 0.656 162 G HN 0.528 nan 8.290 nan 0.000 0.490 163 K N 0.978 121.369 120.400 -0.015 0.000 2.110 163 K HA 0.600 4.898 4.320 -0.037 0.000 0.263 163 K C 0.388 176.982 176.600 -0.010 0.000 0.975 163 K CA -0.824 55.446 56.287 -0.029 0.000 0.895 163 K CB 1.639 34.106 32.500 -0.056 0.000 1.060 163 K HN 0.144 nan 8.250 nan 0.000 0.448 164 I N 4.306 124.861 120.570 -0.025 0.000 2.416 164 I HA 0.093 4.240 4.170 -0.037 0.000 0.288 164 I C -1.883 174.201 176.117 -0.056 0.000 1.051 164 I CA -2.552 58.743 61.300 -0.009 0.000 1.375 164 I CB 0.384 38.369 38.000 -0.025 0.000 1.407 164 I HN 0.151 nan 8.210 nan 0.000 0.516 165 P HA 0.115 nan 4.420 nan 0.000 0.260 165 P C 0.001 177.227 177.300 -0.123 0.000 1.651 165 P CA -0.142 62.880 63.100 -0.129 0.000 1.139 165 P CB -0.278 31.307 31.700 -0.191 0.000 1.756 166 T N -1.670 112.822 114.554 -0.103 0.000 2.884 166 T HA 0.228 4.556 4.350 -0.037 0.000 0.277 166 T C 1.506 176.173 174.700 -0.054 0.000 0.976 166 T CA -0.668 61.383 62.100 -0.083 0.000 0.956 166 T CB 0.266 69.084 68.868 -0.083 0.000 1.113 166 T HN -0.074 nan 8.240 nan 0.000 0.554 167 V N 1.054 120.956 119.914 -0.021 0.000 2.332 167 V HA -0.149 3.949 4.120 -0.037 0.000 0.248 167 V C 2.709 178.813 176.094 0.017 0.000 1.055 167 V CA 2.110 64.425 62.300 0.025 0.000 1.038 167 V CB -0.964 30.871 31.823 0.020 0.000 0.651 167 V HN 0.902 nan 8.190 nan 0.000 0.450 168 E N -0.458 119.729 120.200 -0.023 0.000 2.170 168 E HA -0.094 4.234 4.350 -0.037 0.000 0.191 168 E C 1.978 178.552 176.600 -0.043 0.000 0.981 168 E CA 0.618 56.997 56.400 -0.034 0.000 0.830 168 E CB -0.123 29.550 29.700 -0.045 0.000 0.775 168 E HN 0.505 nan 8.360 nan 0.000 0.470 169 N N 0.572 119.237 118.700 -0.059 0.000 2.300 169 N HA -0.016 4.702 4.740 -0.037 0.000 0.179 169 N C 0.410 175.864 175.510 -0.092 0.000 1.016 169 N CA 0.421 53.425 53.050 -0.077 0.000 0.876 169 N CB 0.142 38.575 38.487 -0.090 0.000 0.979 169 N HN -0.081 nan 8.380 nan 0.000 0.432 170 S N 0.223 115.868 115.700 -0.092 0.000 2.624 170 S HA 0.322 4.770 4.470 -0.037 0.000 0.263 170 S C 0.255 174.796 174.600 -0.100 0.000 1.287 170 S CA -0.486 57.624 58.200 -0.150 0.000 0.990 170 S CB 1.450 64.507 63.200 -0.238 0.000 0.950 170 S HN 0.181 nan 8.310 nan 0.000 0.561 171 I N 0.777 121.228 120.570 -0.199 0.000 2.509 171 I HA 0.484 4.632 4.170 -0.037 0.000 0.293 171 I C -1.638 174.297 176.117 -0.303 0.000 1.020 171 I CA -1.005 60.179 61.300 -0.194 0.000 1.088 171 I CB 0.957 38.758 38.000 -0.331 0.000 1.267 171 I HN 0.499 nan 8.210 nan 0.000 0.430 172 F N 6.542 126.275 119.950 -0.361 0.000 2.391 172 F HA 0.360 4.859 4.527 -0.047 0.000 0.359 172 F C 1.244 176.901 175.800 -0.238 0.000 1.122 172 F CA -0.384 57.474 58.000 -0.237 0.000 1.120 172 F CB 0.734 39.627 39.000 -0.177 0.000 1.142 172 F HN 0.552 nan 8.300 nan 0.000 0.483 173 H N 3.738 122.834 119.070 0.044 0.000 2.344 173 H HA 0.218 4.753 4.556 -0.034 0.000 0.307 173 H C 0.433 175.811 175.328 0.083 0.000 1.057 173 H CA 1.200 57.190 56.048 -0.097 0.000 1.373 173 H CB 0.583 30.155 29.762 -0.316 0.000 1.421 173 H HN 0.559 nan 8.280 nan 0.000 0.532 174 M N -1.404 118.362 119.600 0.276 0.000 2.790 174 M HA 0.595 5.052 4.480 -0.037 0.000 0.272 174 M C -1.566 174.667 176.300 -0.113 0.000 1.168 174 M CA -0.999 54.428 55.300 0.211 0.000 0.829 174 M CB 2.299 35.053 32.600 0.257 0.000 1.675 174 M HN -0.077 nan 8.290 nan 0.000 0.505 175 A N 1.497 124.069 122.820 -0.413 0.000 2.477 175 A HA 0.764 5.062 4.320 -0.037 0.000 0.246 175 A C 0.038 177.389 177.584 -0.389 0.000 1.078 175 A CA 0.426 51.979 52.037 -0.806 0.000 0.770 175 A CB -0.362 18.339 19.000 -0.499 0.000 1.011 175 A HN 1.929 nan 8.150 nan 0.000 0.494 176 A N 2.156 124.778 122.820 -0.330 0.000 2.580 176 A HA 0.520 4.817 4.320 -0.037 0.000 0.301 176 A C -0.257 177.246 177.584 -0.136 0.000 1.054 176 A CA -0.192 51.669 52.037 -0.293 0.000 0.751 176 A CB 0.180 19.080 19.000 -0.166 0.000 1.275 176 A HN 1.572 nan 8.150 nan 0.000 0.403 177 W N 1.329 122.623 121.300 -0.009 0.000 3.005 177 W HA 0.565 5.203 4.660 -0.037 0.000 0.374 177 W C 0.004 176.542 176.519 0.031 0.000 1.076 177 W CA 0.249 57.595 57.345 0.002 0.000 1.794 177 W CB 0.262 29.724 29.460 0.003 0.000 1.113 177 W HN 0.858 nan 8.180 nan 0.000 0.584 178 S N 0.377 116.179 115.700 0.171 0.000 2.543 178 S HA 0.692 5.140 4.470 -0.037 0.000 0.273 178 S C -0.593 174.030 174.600 0.038 0.000 1.152 178 S CA -0.074 58.231 58.200 0.175 0.000 0.910 178 S CB 1.363 64.715 63.200 0.254 0.000 1.105 178 S HN 0.302 nan 8.310 nan 0.000 0.465 179 G N 1.161 110.006 108.800 0.075 0.000 2.725 179 G HA2 0.804 4.742 3.960 -0.037 0.000 0.288 179 G HA3 0.804 4.742 3.960 -0.037 0.000 0.288 179 G C -1.220 173.657 174.900 -0.038 0.000 1.399 179 G CA -0.423 44.712 45.100 0.058 0.000 0.859 179 G HN 0.978 nan 8.290 nan 0.000 0.479 180 S N -1.973 113.700 115.700 -0.045 0.000 2.595 180 S HA 0.872 5.320 4.470 -0.037 0.000 0.270 180 S C -1.220 173.325 174.600 -0.091 0.000 1.145 180 S CA 0.385 58.447 58.200 -0.231 0.000 0.825 180 S CB 1.372 64.415 63.200 -0.262 0.000 1.107 180 S HN 2.307 nan 8.310 nan 0.000 0.461 181 A N 0.585 123.329 122.820 -0.126 0.000 2.608 181 A HA 0.869 5.167 4.320 -0.037 0.000 0.292 181 A C -0.953 176.655 177.584 0.040 0.000 1.066 181 A CA -0.177 51.750 52.037 -0.182 0.000 0.676 181 A CB 0.567 19.112 19.000 -0.758 0.000 1.277 181 A HN 2.204 nan 8.150 nan 0.000 0.413 182 c N -0.686 117.990 118.600 0.126 0.000 3.302 182 c HA 0.785 5.333 4.570 -0.037 0.000 0.347 182 c C -0.859 173.249 174.090 0.030 0.000 1.218 182 c CA -0.763 55.669 56.329 0.172 0.000 1.234 182 c CB 0.373 42.936 42.510 0.088 0.000 1.551 182 c HN 1.296 nan 8.230 nan 0.000 0.501 183 H N 0.858 119.738 119.070 -0.317 0.000 2.459 183 H HA 0.537 5.070 4.556 -0.038 0.000 0.332 183 H C 0.610 175.792 175.328 -0.244 0.000 1.094 183 H CA 0.252 55.931 56.048 -0.616 0.000 1.224 183 H CB 1.430 30.504 29.762 -1.146 0.000 1.449 183 H HN 0.836 nan 8.280 nan 0.000 0.484 184 D N 2.383 122.644 120.400 -0.232 0.000 2.339 184 D HA 0.142 4.759 4.640 -0.037 0.000 0.217 184 D C 1.520 177.929 176.300 0.181 0.000 1.050 184 D CA 0.603 54.610 54.000 0.011 0.000 0.856 184 D CB 0.439 41.282 40.800 0.071 0.000 0.922 184 D HN 0.824 nan 8.370 nan 0.000 0.518 185 G N 0.467 109.378 108.800 0.186 0.000 2.284 185 G HA2 -0.303 3.634 3.960 -0.037 0.000 0.216 185 G HA3 -0.303 3.634 3.960 -0.037 0.000 0.216 185 G C 1.181 176.141 174.900 0.100 0.000 1.009 185 G CA 0.225 45.458 45.100 0.222 0.000 0.625 185 G HN 0.405 nan 8.290 nan 0.000 0.501 186 K N -0.208 120.151 120.400 -0.068 0.000 2.350 186 K HA 0.440 4.737 4.320 -0.037 0.000 0.196 186 K C 0.495 176.918 176.600 -0.295 0.000 1.084 186 K CA 0.855 57.054 56.287 -0.147 0.000 0.967 186 K CB 0.877 33.263 32.500 -0.191 0.000 0.950 186 K HN 0.283 nan 8.250 nan 0.000 0.512 187 E N -0.645 119.157 120.200 -0.664 0.000 2.388 187 E HA 0.170 4.498 4.350 -0.037 0.000 0.280 187 E C -1.996 174.042 176.600 -0.938 0.000 1.019 187 E CA -0.649 55.303 56.400 -0.747 0.000 0.806 187 E CB 0.542 29.780 29.700 -0.769 0.000 1.246 187 E HN 0.012 nan 8.360 nan 0.000 0.443 188 W N 1.906 122.882 121.300 -0.541 0.000 2.266 188 W HA 0.407 5.048 4.660 -0.032 0.000 0.317 188 W C 0.079 176.276 176.519 -0.537 0.000 1.310 188 W CA -0.055 57.008 57.345 -0.469 0.000 1.207 188 W CB 1.409 30.608 29.460 -0.435 0.000 1.199 188 W HN 0.190 nan 8.180 nan 0.000 0.544 189 T N 3.885 118.346 114.554 -0.154 0.000 2.794 189 T HA 0.372 4.700 4.350 -0.037 0.000 0.280 189 T C -1.153 173.366 174.700 -0.301 0.000 0.987 189 T CA -0.450 61.612 62.100 -0.063 0.000 0.993 189 T CB 0.389 69.301 68.868 0.073 0.000 0.939 189 T HN 0.058 nan 8.240 nan 0.000 0.449 190 Y N 2.027 122.367 120.300 0.066 0.000 2.364 190 Y HA 0.674 5.201 4.550 -0.038 0.000 0.340 190 Y C -0.045 175.835 175.900 -0.033 0.000 0.975 190 Y CA -1.232 56.836 58.100 -0.053 0.000 1.089 190 Y CB 1.125 39.521 38.460 -0.107 0.000 1.192 190 Y HN 0.468 nan 8.280 nan 0.000 0.454 191 I N 2.249 122.864 120.570 0.075 0.000 2.466 191 I HA 0.741 4.889 4.170 -0.037 0.000 0.289 191 I C -0.066 176.055 176.117 0.007 0.000 1.026 191 I CA -0.365 60.951 61.300 0.026 0.000 1.078 191 I CB 2.234 40.215 38.000 -0.031 0.000 1.249 191 I HN 0.784 nan 8.210 nan 0.000 0.429 192 G N 5.127 113.918 108.800 -0.015 0.000 2.740 192 G HA2 0.624 4.562 3.960 -0.037 0.000 0.296 192 G HA3 0.624 4.562 3.960 -0.037 0.000 0.296 192 G C -1.591 173.200 174.900 -0.182 0.000 1.439 192 G CA -0.440 44.612 45.100 -0.081 0.000 1.066 192 G HN 0.297 nan 8.290 nan 0.000 0.527 193 V N 3.023 122.747 119.914 -0.317 0.000 2.435 193 V HA 0.677 4.775 4.120 -0.037 0.000 0.290 193 V C -0.399 175.060 176.094 -1.059 0.000 1.030 193 V CA -0.505 61.475 62.300 -0.534 0.000 0.881 193 V CB 1.358 32.881 31.823 -0.500 0.000 0.983 193 V HN 0.993 nan 8.190 nan 0.000 0.445 194 D N 2.492 122.344 120.400 -0.913 0.000 3.009 194 D HA 0.738 5.356 4.640 -0.037 0.000 0.318 194 D C 0.096 176.197 176.300 -0.331 0.000 1.273 194 D CA 0.131 53.490 54.000 -1.068 0.000 1.001 194 D CB 1.431 41.871 40.800 -0.600 0.000 1.411 194 D HN 1.229 nan 8.370 nan 0.000 0.577 195 G N -0.627 108.195 108.800 0.037 0.000 2.655 195 G HA2 0.107 4.045 3.960 -0.037 0.000 0.680 195 G HA3 0.107 4.045 3.960 -0.037 0.000 0.680 195 G C -2.918 172.184 174.900 0.338 0.000 1.302 195 G CA -0.417 44.779 45.100 0.161 0.000 0.872 195 G HN 0.680 nan 8.290 nan 0.000 0.540 196 P HA 0.417 nan 4.420 nan 0.000 0.276 196 P C 0.730 178.127 177.300 0.163 0.000 1.252 196 P CA -0.245 62.956 63.100 0.168 0.000 0.802 196 P CB 0.927 32.684 31.700 0.096 0.000 1.035 197 E N 1.155 121.397 120.200 0.069 0.000 2.068 197 E HA -0.254 4.074 4.350 -0.037 0.000 0.207 197 E C 1.529 178.151 176.600 0.037 0.000 1.032 197 E CA 2.416 58.824 56.400 0.013 0.000 0.839 197 E CB -1.083 28.599 29.700 -0.030 0.000 0.758 197 E HN 0.720 nan 8.360 nan 0.000 0.457 198 N N -1.162 117.559 118.700 0.034 0.000 2.461 198 N HA -0.069 4.648 4.740 -0.037 0.000 0.188 198 N C 0.436 175.970 175.510 0.040 0.000 1.134 198 N CA 0.416 53.482 53.050 0.026 0.000 0.878 198 N CB 0.227 38.723 38.487 0.016 0.000 0.972 198 N HN -0.067 nan 8.380 nan 0.000 0.456 199 N N 0.177 118.919 118.700 0.070 0.000 2.528 199 N HA 0.198 4.916 4.740 -0.037 0.000 0.266 199 N C -0.996 174.579 175.510 0.109 0.000 1.528 199 N CA -0.219 52.879 53.050 0.079 0.000 0.959 199 N CB 0.654 39.181 38.487 0.067 0.000 1.430 199 N HN 0.357 nan 8.380 nan 0.000 0.511 200 A N 0.388 123.296 122.820 0.147 0.000 2.455 200 A HA 0.453 4.750 4.320 -0.037 0.000 0.244 200 A C -0.205 177.410 177.584 0.053 0.000 1.099 200 A CA 0.209 52.346 52.037 0.166 0.000 0.786 200 A CB 0.272 19.480 19.000 0.346 0.000 1.051 200 A HN 0.439 nan 8.150 nan 0.000 0.508 201 L N 0.082 121.276 121.223 -0.048 0.000 2.505 201 L HA 0.576 4.894 4.340 -0.037 0.000 0.266 201 L C -0.951 175.830 176.870 -0.149 0.000 0.954 201 L CA -0.292 54.484 54.840 -0.108 0.000 0.852 201 L CB 1.736 43.719 42.059 -0.127 0.000 1.282 201 L HN 0.749 nan 8.230 nan 0.000 0.403 202 L N 4.934 126.104 121.223 -0.089 0.000 2.326 202 L HA 0.552 4.870 4.340 -0.037 0.000 0.278 202 L C -0.827 176.009 176.870 -0.057 0.000 1.092 202 L CA -0.132 54.666 54.840 -0.071 0.000 0.810 202 L CB 0.520 42.585 42.059 0.009 0.000 1.153 202 L HN 0.647 nan 8.230 nan 0.000 0.439 203 K N 6.444 126.815 120.400 -0.048 0.000 2.371 203 K HA 0.586 4.884 4.320 -0.037 0.000 0.251 203 K C -1.355 175.281 176.600 0.060 0.000 0.934 203 K CA -0.647 55.645 56.287 0.009 0.000 0.798 203 K CB 2.543 35.048 32.500 0.009 0.000 1.204 203 K HN 0.512 nan 8.250 nan 0.000 0.427 204 I N 2.041 122.671 120.570 0.100 0.000 2.509 204 I HA 0.357 4.505 4.170 -0.037 0.000 0.293 204 I C -0.625 175.591 176.117 0.165 0.000 1.020 204 I CA -0.856 60.509 61.300 0.108 0.000 1.088 204 I CB 2.034 40.069 38.000 0.058 0.000 1.267 204 I HN 0.443 nan 8.210 nan 0.000 0.430 205 K N 5.333 125.836 120.400 0.172 0.000 2.426 205 K HA 0.378 4.676 4.320 -0.037 0.000 0.254 205 K C -1.930 174.831 176.600 0.268 0.000 0.936 205 K CA -0.598 55.762 56.287 0.122 0.000 0.801 205 K CB 1.811 34.297 32.500 -0.024 0.000 1.139 205 K HN 0.476 nan 8.250 nan 0.000 0.424 206 Y N 4.472 124.808 120.300 0.060 0.000 2.402 206 Y HA 0.346 4.876 4.550 -0.033 0.000 0.332 206 Y C 0.670 176.636 175.900 0.111 0.000 0.960 206 Y CA 0.744 58.888 58.100 0.073 0.000 1.228 206 Y CB 1.031 39.511 38.460 0.033 0.000 1.120 206 Y HN 1.009 nan 8.280 nan 0.000 0.491 207 G N 4.750 113.532 108.800 -0.030 0.000 2.620 207 G HA2 -0.353 3.585 3.960 -0.037 0.000 0.315 207 G HA3 -0.353 3.585 3.960 -0.037 0.000 0.315 207 G C 0.930 175.910 174.900 0.133 0.000 1.179 207 G CA 0.832 45.976 45.100 0.072 0.000 0.971 207 G HN 0.500 nan 8.290 nan 0.000 0.544 208 E N 1.482 121.702 120.200 0.034 0.000 2.415 208 E HA 0.462 4.790 4.350 -0.037 0.000 0.197 208 E C 1.438 177.964 176.600 -0.122 0.000 1.007 208 E CA 0.780 57.161 56.400 -0.033 0.000 0.890 208 E CB 0.320 30.020 29.700 0.000 0.000 0.891 208 E HN 0.920 nan 8.360 nan 0.000 0.496 209 A N 1.097 123.887 122.820 -0.049 0.000 2.328 209 A HA 0.366 4.664 4.320 -0.037 0.000 0.284 209 A C -0.830 176.694 177.584 -0.100 0.000 1.160 209 A CA -0.378 51.648 52.037 -0.019 0.000 0.818 209 A CB -0.166 18.887 19.000 0.089 0.000 1.087 209 A HN -0.018 nan 8.150 nan 0.000 0.504 210 Y N 1.756 122.121 120.300 0.109 0.000 2.465 210 Y HA 0.239 4.766 4.550 -0.037 0.000 0.331 210 Y C 1.749 177.699 175.900 0.084 0.000 1.102 210 Y CA 0.961 59.118 58.100 0.094 0.000 1.358 210 Y CB 0.810 39.308 38.460 0.063 0.000 1.213 210 Y HN 0.789 nan 8.280 nan 0.000 0.525 211 T N -2.731 111.940 114.554 0.194 0.000 2.954 211 T HA 0.253 4.581 4.350 -0.037 0.000 0.252 211 T C -0.118 174.632 174.700 0.083 0.000 0.983 211 T CA 0.083 62.254 62.100 0.119 0.000 0.941 211 T CB 0.563 69.481 68.868 0.083 0.000 1.141 211 T HN 0.488 nan 8.240 nan 0.000 0.500 212 D N 0.495 120.947 120.400 0.087 0.000 2.710 212 D HA 0.489 5.106 4.640 -0.037 0.000 0.276 212 D C -1.470 174.860 176.300 0.050 0.000 1.267 212 D CA -0.027 54.008 54.000 0.058 0.000 0.772 212 D CB 2.056 42.877 40.800 0.036 0.000 1.299 212 D HN 0.346 nan 8.370 nan 0.000 0.421 213 T N -1.769 112.803 114.554 0.031 0.000 2.883 213 T HA 0.676 5.004 4.350 -0.037 0.000 0.301 213 T C -1.521 173.195 174.700 0.027 0.000 1.158 213 T CA -0.664 61.424 62.100 -0.021 0.000 1.007 213 T CB 1.607 70.389 68.868 -0.143 0.000 1.186 213 T HN 0.323 nan 8.240 nan 0.000 0.499 214 Y N 0.737 120.939 120.300 -0.163 0.000 2.477 214 Y HA 0.534 5.061 4.550 -0.037 0.000 0.347 214 Y C -0.366 175.439 175.900 -0.158 0.000 0.981 214 Y CA -0.838 57.207 58.100 -0.091 0.000 1.033 214 Y CB 1.725 40.181 38.460 -0.007 0.000 1.245 214 Y HN 0.814 nan 8.280 nan 0.000 0.455 215 H N 2.185 121.072 119.070 -0.306 0.000 2.479 215 H HA 0.212 4.746 4.556 -0.036 0.000 0.335 215 H C -0.287 175.013 175.328 -0.047 0.000 1.142 215 H CA -0.510 55.454 56.048 -0.141 0.000 1.234 215 H CB 2.122 31.788 29.762 -0.160 0.000 1.503 215 H HN 0.608 nan 8.280 nan 0.000 0.510 216 S N 1.767 117.545 115.700 0.130 0.000 2.563 216 S HA -0.090 4.357 4.470 -0.037 0.000 0.294 216 S C 0.640 175.284 174.600 0.073 0.000 1.279 216 S CA 0.031 58.264 58.200 0.054 0.000 1.069 216 S CB -0.196 63.022 63.200 0.030 0.000 0.828 216 S HN 0.635 nan 8.310 nan 0.000 0.497 217 Y N 2.622 122.976 120.300 0.089 0.000 2.445 217 Y HA 0.674 5.202 4.550 -0.037 0.000 0.247 217 Y C 1.147 177.083 175.900 0.060 0.000 1.129 217 Y CA 0.038 58.180 58.100 0.070 0.000 1.251 217 Y CB -0.193 38.339 38.460 0.119 0.000 1.176 217 Y HN 0.594 nan 8.280 nan 0.000 0.522 218 A N 0.286 122.967 122.820 -0.233 0.000 2.551 218 A HA 0.271 4.569 4.320 -0.037 0.000 0.252 218 A C 0.361 177.896 177.584 -0.082 0.000 1.199 218 A CA -0.050 51.928 52.037 -0.098 0.000 0.972 218 A CB -0.641 18.284 19.000 -0.125 0.000 1.153 218 A HN 0.438 nan 8.150 nan 0.000 0.559 219 N N 0.341 118.992 118.700 -0.082 0.000 2.735 219 N HA -0.174 4.544 4.740 -0.037 0.000 0.248 219 N C -0.565 174.926 175.510 -0.031 0.000 1.083 219 N CA 1.069 54.099 53.050 -0.033 0.000 0.703 219 N CB -1.060 37.423 38.487 -0.008 0.000 1.005 219 N HN 0.441 nan 8.380 nan 0.000 0.550 220 N N 0.733 119.401 118.700 -0.054 0.000 2.701 220 N HA 0.277 4.995 4.740 -0.037 0.000 0.258 220 N C -0.791 174.696 175.510 -0.038 0.000 1.262 220 N CA -0.466 52.559 53.050 -0.041 0.000 0.780 220 N CB 0.237 38.697 38.487 -0.045 0.000 1.380 220 N HN 0.275 nan 8.380 nan 0.000 0.548 221 I N 1.032 121.604 120.570 0.002 0.000 7.316 221 I HA -0.334 3.813 4.170 -0.037 0.000 0.126 221 I C 0.125 176.304 176.117 0.103 0.000 1.806 221 I CA 0.010 61.340 61.300 0.051 0.000 2.125 221 I CB -0.861 37.107 38.000 -0.053 0.000 3.572 221 I HN 0.387 nan 8.210 nan 0.000 0.196 222 L N 4.098 125.391 121.223 0.116 0.000 2.573 222 L HA 0.251 4.569 4.340 -0.037 0.000 0.290 222 L C 0.631 177.622 176.870 0.203 0.000 1.247 222 L CA 1.284 56.176 54.840 0.086 0.000 0.876 222 L CB 0.269 42.372 42.059 0.074 0.000 1.123 222 L HN 0.462 nan 8.230 nan 0.000 0.505 223 R N 1.821 122.398 120.500 0.129 0.000 2.710 223 R HA 0.633 4.951 4.340 -0.037 0.000 0.270 223 R C -1.019 175.321 176.300 0.068 0.000 1.021 223 R CA -0.291 55.903 56.100 0.157 0.000 0.889 223 R CB 1.964 32.339 30.300 0.124 0.000 1.243 223 R HN 0.795 nan 8.270 nan 0.000 0.464 224 T N -0.951 113.637 114.554 0.056 0.000 2.626 224 T HA 0.194 4.522 4.350 -0.037 0.000 0.279 224 T C 0.120 174.803 174.700 -0.028 0.000 0.983 224 T CA -0.372 61.715 62.100 -0.020 0.000 1.059 224 T CB 1.654 70.488 68.868 -0.056 0.000 1.396 224 T HN 0.574 nan 8.240 nan 0.000 0.519 225 Q N 0.014 119.758 119.800 -0.093 0.000 2.230 225 Q HA 0.011 4.329 4.340 -0.037 0.000 0.202 225 Q C -0.120 175.813 176.000 -0.113 0.000 0.963 225 Q CA 0.939 56.674 55.803 -0.114 0.000 0.866 225 Q CB 0.114 28.752 28.738 -0.166 0.000 0.931 225 Q HN 0.591 nan 8.270 nan 0.000 0.452 226 E N -0.002 120.115 120.200 -0.139 0.000 2.722 226 E HA -0.188 4.139 4.350 -0.037 0.000 0.265 226 E C -0.510 175.815 176.600 -0.458 0.000 1.081 226 E CA 1.219 57.546 56.400 -0.122 0.000 0.781 226 E CB -2.206 27.601 29.700 0.180 0.000 1.372 226 E HN 0.456 nan 8.360 nan 0.000 0.423 227 S N -2.716 112.476 115.700 -0.847 0.000 2.661 227 S HA 0.735 5.183 4.470 -0.037 0.000 0.268 227 S C -0.350 173.714 174.600 -0.894 0.000 1.162 227 S CA -0.627 56.946 58.200 -1.045 0.000 0.817 227 S CB 1.690 64.739 63.200 -0.251 0.000 1.141 227 S HN 0.663 nan 8.310 nan 0.000 0.477 228 A N 0.779 123.351 122.820 -0.414 0.000 2.548 228 A HA 0.463 4.761 4.320 -0.037 0.000 0.247 228 A C 1.026 178.573 177.584 -0.062 0.000 1.067 228 A CA -0.048 51.942 52.037 -0.078 0.000 0.757 228 A CB -1.614 17.513 19.000 0.212 0.000 0.996 228 A HN 1.635 nan 8.150 nan 0.000 0.504 229 c N 2.142 120.713 118.600 -0.048 0.000 2.640 229 c HA 0.554 5.102 4.570 -0.037 0.000 0.330 229 c C 0.300 174.420 174.090 0.050 0.000 1.416 229 c CA -1.295 55.029 56.329 -0.009 0.000 2.396 229 c CB -0.072 42.425 42.510 -0.022 0.000 2.330 229 c HN 0.798 nan 8.230 nan 0.000 0.704 230 N N -0.449 118.284 118.700 0.054 0.000 2.430 230 N HA 0.422 5.140 4.740 -0.037 0.000 0.290 230 N C -1.609 174.043 175.510 0.237 0.000 1.063 230 N CA -0.162 52.948 53.050 0.100 0.000 0.883 230 N CB 1.809 40.160 38.487 -0.227 0.000 1.465 230 N HN 0.749 nan 8.380 nan 0.000 0.493 231 c N 2.394 121.178 118.600 0.307 0.000 2.411 231 c HA 0.670 5.218 4.570 -0.037 0.000 0.330 231 c C 0.443 174.643 174.090 0.182 0.000 1.224 231 c CA -0.799 55.642 56.329 0.187 0.000 1.770 231 c CB 0.314 42.831 42.510 0.013 0.000 2.297 231 c HN 0.686 nan 8.230 nan 0.000 0.507 232 I N 1.776 122.377 120.570 0.052 0.000 2.534 232 I HA 0.574 4.722 4.170 -0.037 0.000 0.288 232 I C 0.749 176.584 176.117 -0.470 0.000 1.077 232 I CA 0.432 61.567 61.300 -0.274 0.000 1.051 232 I CB 1.435 39.354 38.000 -0.136 0.000 1.234 232 I HN 0.962 nan 8.210 nan 0.000 0.425 233 G N 4.688 112.931 108.800 -0.929 0.000 2.283 233 G HA2 -0.156 3.782 3.960 -0.037 0.000 0.280 233 G HA3 -0.156 3.782 3.960 -0.037 0.000 0.280 233 G C 1.029 175.292 174.900 -1.060 0.000 1.029 233 G CA 0.525 45.143 45.100 -0.803 0.000 0.840 233 G HN 2.058 nan 8.290 nan 0.000 0.505 234 G N -1.592 106.518 108.800 -1.150 0.000 2.176 234 G HA2 -0.293 3.644 3.960 -0.037 0.000 0.253 234 G HA3 -0.293 3.644 3.960 -0.037 0.000 0.253 234 G C 0.097 174.477 174.900 -0.865 0.000 0.979 234 G CA 0.417 44.524 45.100 -1.655 0.000 0.641 234 G HN 1.052 nan 8.290 nan 0.000 0.530 235 N N 0.396 118.757 118.700 -0.566 0.000 2.444 235 N HA 0.493 5.210 4.740 -0.037 0.000 0.262 235 N C -0.298 174.990 175.510 -0.370 0.000 0.974 235 N CA 0.068 52.846 53.050 -0.454 0.000 0.933 235 N CB 1.359 39.629 38.487 -0.363 0.000 1.137 235 N HN 0.227 nan 8.380 nan 0.000 0.498 236 c N 2.639 120.995 118.600 -0.406 0.000 2.355 236 c HA 0.494 5.042 4.570 -0.037 0.000 0.332 236 c C -0.214 173.658 174.090 -0.364 0.000 1.255 236 c CA -0.762 55.429 56.329 -0.229 0.000 1.792 236 c CB -0.832 41.591 42.510 -0.146 0.000 2.300 236 c HN 0.567 nan 8.230 nan 0.000 0.515 237 Y N 2.285 122.551 120.300 -0.057 0.000 2.352 237 Y HA 0.689 5.217 4.550 -0.037 0.000 0.339 237 Y C -0.091 175.820 175.900 0.018 0.000 0.992 237 Y CA -0.738 57.344 58.100 -0.030 0.000 1.100 237 Y CB 1.254 39.670 38.460 -0.073 0.000 1.192 237 Y HN 0.539 nan 8.280 nan 0.000 0.458 238 L N 4.970 126.296 121.223 0.172 0.000 2.410 238 L HA 0.545 4.863 4.340 -0.037 0.000 0.270 238 L C -1.101 175.723 176.870 -0.077 0.000 0.983 238 L CA -0.840 54.025 54.840 0.042 0.000 0.822 238 L CB 1.736 43.752 42.059 -0.072 0.000 1.285 238 L HN 0.697 nan 8.230 nan 0.000 0.409 239 M N 6.615 126.052 119.600 -0.272 0.000 2.180 239 M HA 0.485 4.943 4.480 -0.037 0.000 0.358 239 M C -0.950 175.118 176.300 -0.386 0.000 1.233 239 M CA -0.390 54.465 55.300 -0.742 0.000 1.114 239 M CB 0.796 32.943 32.600 -0.755 0.000 1.594 239 M HN 0.741 nan 8.290 nan 0.000 0.467 240 I N 0.910 121.269 120.570 -0.352 0.000 3.002 240 I HA 0.801 4.949 4.170 -0.037 0.000 0.310 240 I C -0.841 175.251 176.117 -0.042 0.000 1.087 240 I CA -0.563 60.657 61.300 -0.135 0.000 1.017 240 I CB 2.588 40.554 38.000 -0.057 0.000 1.226 240 I HN 0.615 nan 8.210 nan 0.000 0.443 241 T N 0.772 115.350 114.554 0.040 0.000 2.816 241 T HA 0.475 4.803 4.350 -0.037 0.000 0.299 241 T C -2.096 172.596 174.700 -0.014 0.000 1.230 241 T CA -0.253 61.892 62.100 0.076 0.000 1.007 241 T CB 1.793 70.672 68.868 0.018 0.000 1.289 241 T HN 0.894 nan 8.240 nan 0.000 0.508 242 D N -0.563 119.768 120.400 -0.115 0.000 2.836 242 D HA 0.615 5.233 4.640 -0.037 0.000 0.215 242 D C -0.308 175.875 176.300 -0.194 0.000 1.255 242 D CA 0.916 54.745 54.000 -0.284 0.000 0.822 242 D CB 1.726 42.021 40.800 -0.841 0.000 1.656 242 D HN 1.081 nan 8.370 nan 0.000 0.511 243 G N 0.705 109.420 108.800 -0.142 0.000 2.346 243 G HA2 0.306 4.244 3.960 -0.037 0.000 0.294 243 G HA3 0.306 4.244 3.960 -0.037 0.000 0.294 243 G C -1.198 173.653 174.900 -0.081 0.000 1.294 243 G CA -0.171 44.868 45.100 -0.101 0.000 0.962 243 G HN 0.547 nan 8.290 nan 0.000 0.508 244 S N -0.214 115.449 115.700 -0.062 0.000 2.523 244 S HA 0.559 5.007 4.470 -0.037 0.000 0.275 244 S C 1.680 176.280 174.600 0.000 0.000 1.281 244 S CA 0.861 59.044 58.200 -0.027 0.000 1.050 244 S CB 1.046 64.243 63.200 -0.006 0.000 0.937 244 S HN 2.087 nan 8.310 nan 0.000 0.492 245 A N 4.226 127.062 122.820 0.027 0.000 2.131 245 A HA 0.006 4.304 4.320 -0.037 0.000 0.220 245 A C 2.107 179.751 177.584 0.100 0.000 1.158 245 A CA 1.756 53.846 52.037 0.089 0.000 0.665 245 A CB -0.503 18.521 19.000 0.040 0.000 0.795 245 A HN 0.743 nan 8.150 nan 0.000 0.460 246 S N -2.108 113.613 115.700 0.034 0.000 2.511 246 S HA 0.392 4.840 4.470 -0.037 0.000 0.214 246 S C 1.057 175.617 174.600 -0.067 0.000 0.997 246 S CA 0.352 58.530 58.200 -0.037 0.000 0.908 246 S CB 0.453 63.631 63.200 -0.037 0.000 0.803 246 S HN 0.798 nan 8.310 nan 0.000 0.504 247 G N 0.980 109.794 108.800 0.022 0.000 3.340 247 G HA2 0.478 4.416 3.960 -0.037 0.000 0.176 247 G HA3 0.478 4.416 3.960 -0.037 0.000 0.176 247 G C -0.854 174.149 174.900 0.171 0.000 1.103 247 G CA -0.550 44.595 45.100 0.074 0.000 0.779 247 G HN 0.127 nan 8.290 nan 0.000 0.673 248 I N 1.727 122.382 120.570 0.142 0.000 2.496 248 I HA 0.387 4.535 4.170 -0.037 0.000 0.285 248 I C -0.212 175.845 176.117 -0.099 0.000 1.080 248 I CA 0.088 61.446 61.300 0.096 0.000 1.404 248 I CB 0.626 38.681 38.000 0.093 0.000 1.403 248 I HN 0.066 nan 8.210 nan 0.000 0.539 249 S N 5.380 120.917 115.700 -0.271 0.000 2.383 249 S HA 0.174 4.622 4.470 -0.037 0.000 0.196 249 S C -0.126 174.405 174.600 -0.114 0.000 1.364 249 S CA -0.696 57.328 58.200 -0.294 0.000 1.212 249 S CB 0.636 63.476 63.200 -0.600 0.000 1.171 249 S HN 0.592 nan 8.310 nan 0.000 0.456 250 E N 2.451 122.677 120.200 0.042 0.000 2.129 250 E HA 0.253 4.581 4.350 -0.037 0.000 0.283 250 E C 0.458 177.172 176.600 0.190 0.000 1.080 250 E CA -0.559 55.912 56.400 0.118 0.000 0.867 250 E CB 0.307 30.090 29.700 0.137 0.000 1.056 250 E HN 0.770 nan 8.360 nan 0.000 0.404 251 C N 3.985 123.361 119.300 0.127 0.000 2.595 251 C HA 0.576 5.014 4.460 -0.037 0.000 0.384 251 C C 0.171 175.204 174.990 0.072 0.000 1.289 251 C CA -0.715 58.358 59.018 0.092 0.000 2.372 251 C CB 0.173 27.903 27.740 -0.018 0.000 2.593 251 C HN 0.808 nan 8.230 nan 0.000 0.639 252 R N 0.972 121.457 120.500 -0.025 0.000 2.930 252 R HA 0.738 5.055 4.340 -0.037 0.000 0.257 252 R C -1.582 174.555 176.300 -0.270 0.000 1.107 252 R CA -0.504 55.553 56.100 -0.073 0.000 0.999 252 R CB 1.219 31.427 30.300 -0.154 0.000 1.209 252 R HN 0.690 nan 8.270 nan 0.000 0.486 253 F N 0.801 120.662 119.950 -0.149 0.000 2.520 253 F HA 0.459 4.963 4.527 -0.037 0.000 0.322 253 F C -0.237 175.427 175.800 -0.226 0.000 1.103 253 F CA -0.815 57.104 58.000 -0.136 0.000 0.926 253 F CB 1.591 40.556 39.000 -0.057 0.000 1.154 253 F HN 0.019 nan 8.300 nan 0.000 0.453 254 L N 3.214 124.386 121.223 -0.085 0.000 2.322 254 L HA 0.501 4.819 4.340 -0.037 0.000 0.279 254 L C -0.354 176.434 176.870 -0.136 0.000 1.036 254 L CA -0.909 53.816 54.840 -0.191 0.000 0.807 254 L CB 1.816 43.695 42.059 -0.301 0.000 1.226 254 L HN 0.527 nan 8.230 nan 0.000 0.433 255 K N 4.108 124.375 120.400 -0.222 0.000 2.265 255 K HA 0.642 4.940 4.320 -0.037 0.000 0.267 255 K C -1.305 175.082 176.600 -0.355 0.000 0.994 255 K CA -0.409 55.619 56.287 -0.432 0.000 0.860 255 K CB 1.048 33.294 32.500 -0.425 0.000 1.099 255 K HN 0.528 nan 8.250 nan 0.000 0.448 256 I N 3.889 124.228 120.570 -0.385 0.000 2.498 256 I HA 0.411 4.559 4.170 -0.037 0.000 0.290 256 I C -0.542 175.382 176.117 -0.322 0.000 1.032 256 I CA -0.896 60.235 61.300 -0.282 0.000 1.073 256 I CB 2.124 39.996 38.000 -0.213 0.000 1.251 256 I HN 0.542 nan 8.210 nan 0.000 0.426 257 R N 5.064 125.383 120.500 -0.303 0.000 2.476 257 R HA 0.344 4.662 4.340 -0.037 0.000 0.305 257 R C -0.513 175.555 176.300 -0.387 0.000 0.965 257 R CA -0.342 55.551 56.100 -0.346 0.000 0.867 257 R CB 1.017 31.138 30.300 -0.298 0.000 1.176 257 R HN 0.695 nan 8.270 nan 0.000 0.447 258 E N 2.696 122.560 120.200 -0.560 0.000 2.328 258 E HA -0.280 4.048 4.350 -0.037 0.000 0.233 258 E C 0.513 176.523 176.600 -0.984 0.000 1.219 258 E CA 0.920 56.696 56.400 -1.041 0.000 0.717 258 E CB -1.037 28.388 29.700 -0.458 0.000 1.210 258 E HN 1.157 nan 8.360 nan 0.000 0.381 259 G N -0.401 107.974 108.800 -0.708 0.000 2.195 259 G HA2 -0.347 3.591 3.960 -0.037 0.000 0.246 259 G HA3 -0.347 3.591 3.960 -0.037 0.000 0.246 259 G C 0.206 175.015 174.900 -0.152 0.000 0.984 259 G CA 0.348 45.270 45.100 -0.295 0.000 0.633 259 G HN 0.275 nan 8.290 nan 0.000 0.525 260 R N -0.393 119.996 120.500 -0.185 0.000 2.637 260 R HA 0.665 4.982 4.340 -0.037 0.000 0.291 260 R C -0.061 176.169 176.300 -0.117 0.000 0.963 260 R CA -0.950 55.085 56.100 -0.108 0.000 0.901 260 R CB 1.543 31.791 30.300 -0.086 0.000 1.160 260 R HN 0.206 nan 8.270 nan 0.000 0.457 261 I N 4.527 125.056 120.570 -0.070 0.000 2.396 261 I HA 0.073 4.221 4.170 -0.037 0.000 0.289 261 I C 1.442 177.518 176.117 -0.069 0.000 1.056 261 I CA 0.264 61.518 61.300 -0.077 0.000 1.365 261 I CB 0.764 38.753 38.000 -0.017 0.000 1.407 261 I HN 0.695 nan 8.210 nan 0.000 0.509 262 I N 2.604 123.109 120.570 -0.109 0.000 4.139 262 I HA 0.409 4.556 4.170 -0.037 0.000 0.335 262 I C 0.357 176.426 176.117 -0.079 0.000 1.327 262 I CA -0.059 61.188 61.300 -0.089 0.000 1.112 262 I CB 0.235 38.169 38.000 -0.111 0.000 1.058 262 I HN 0.441 nan 8.210 nan 0.000 0.396 263 K N 1.691 122.031 120.400 -0.100 0.000 2.572 263 K HA 0.391 4.689 4.320 -0.037 0.000 0.263 263 K C -1.441 175.072 176.600 -0.145 0.000 0.932 263 K CA -0.441 55.790 56.287 -0.094 0.000 0.838 263 K CB 2.277 34.728 32.500 -0.082 0.000 1.366 263 K HN 0.118 nan 8.250 nan 0.000 0.425 264 E N 3.425 123.511 120.200 -0.189 0.000 2.216 264 E HA 0.395 4.723 4.350 -0.037 0.000 0.279 264 E C -0.651 175.604 176.600 -0.576 0.000 0.997 264 E CA -0.584 55.581 56.400 -0.392 0.000 0.817 264 E CB 1.697 31.134 29.700 -0.439 0.000 1.096 264 E HN 0.339 nan 8.360 nan 0.000 0.393 265 I N 3.455 123.705 120.570 -0.533 0.000 2.418 265 I HA 0.271 4.418 4.170 -0.037 0.000 0.287 265 I C -1.050 174.843 176.117 -0.373 0.000 1.008 265 I CA -0.762 60.318 61.300 -0.367 0.000 1.104 265 I CB 0.784 38.739 38.000 -0.076 0.000 1.264 265 I HN 0.392 nan 8.210 nan 0.000 0.438 266 F N 6.547 126.531 119.950 0.056 0.000 2.334 266 F HA 0.474 4.979 4.527 -0.037 0.000 0.367 266 F C -2.038 173.802 175.800 0.066 0.000 1.115 266 F CA -2.570 55.457 58.000 0.045 0.000 1.116 266 F CB 0.164 39.169 39.000 0.009 0.000 1.230 266 F HN 0.215 nan 8.300 nan 0.000 0.484 267 P HA 0.209 nan 4.420 nan 0.000 0.269 267 P C -0.057 177.331 177.300 0.146 0.000 1.215 267 P CA -0.282 62.930 63.100 0.187 0.000 0.780 267 P CB 0.695 32.532 31.700 0.228 0.000 0.898 268 T N -2.001 112.615 114.554 0.104 0.000 2.949 268 T HA 0.727 5.055 4.350 -0.037 0.000 0.287 268 T C 0.490 175.204 174.700 0.023 0.000 1.034 268 T CA -0.013 62.123 62.100 0.061 0.000 1.018 268 T CB 1.437 70.334 68.868 0.048 0.000 1.135 268 T HN 0.761 nan 8.240 nan 0.000 0.532 269 G N 0.951 109.741 108.800 -0.016 0.000 2.503 269 G HA2 -0.172 3.766 3.960 -0.037 0.000 0.235 269 G HA3 -0.172 3.766 3.960 -0.037 0.000 0.235 269 G C -0.253 174.611 174.900 -0.060 0.000 1.179 269 G CA -0.303 44.753 45.100 -0.073 0.000 0.944 269 G HN 0.874 nan 8.290 nan 0.000 0.580 270 R N 1.596 122.042 120.500 -0.089 0.000 2.609 270 R HA 0.327 4.645 4.340 -0.037 0.000 0.271 270 R C 1.427 177.734 176.300 0.012 0.000 1.403 270 R CA 0.843 56.910 56.100 -0.056 0.000 1.138 270 R CB -0.310 29.936 30.300 -0.089 0.000 1.142 270 R HN 1.258 nan 8.270 nan 0.000 0.559 271 V N 0.943 120.874 119.914 0.029 0.000 3.477 271 V HA 0.138 4.236 4.120 -0.037 0.000 0.297 271 V C 1.986 178.131 176.094 0.086 0.000 1.433 271 V CA -0.116 62.226 62.300 0.071 0.000 1.052 271 V CB 0.043 31.910 31.823 0.073 0.000 0.895 271 V HN 0.449 nan 8.190 nan 0.000 0.438 272 K N 1.081 121.522 120.400 0.069 0.000 2.090 272 K HA -0.272 4.025 4.320 -0.037 0.000 0.218 272 K C 0.654 177.397 176.600 0.239 0.000 1.055 272 K CA 2.513 58.859 56.287 0.100 0.000 0.941 272 K CB -0.214 32.291 32.500 0.008 0.000 0.722 272 K HN 0.809 nan 8.250 nan 0.000 0.458 273 H N -1.353 117.815 119.070 0.163 0.000 3.179 273 H HA 0.217 4.750 4.556 -0.037 0.000 0.331 273 H C -1.841 173.553 175.328 0.110 0.000 1.013 273 H CA -0.663 55.483 56.048 0.163 0.000 1.430 273 H CB 1.675 31.576 29.762 0.231 0.000 1.895 273 H HN -0.004 nan 8.280 nan 0.000 0.468 274 T N 5.406 120.133 114.554 0.289 0.000 2.937 274 T HA 0.294 4.622 4.350 -0.037 0.000 0.297 274 T C -1.051 173.747 174.700 0.163 0.000 0.991 274 T CA -0.959 61.270 62.100 0.215 0.000 0.990 274 T CB 1.512 70.463 68.868 0.138 0.000 0.991 274 T HN 0.626 nan 8.240 nan 0.000 0.440 275 E N 1.368 121.658 120.200 0.151 0.000 2.393 275 E HA 0.474 4.802 4.350 -0.037 0.000 0.273 275 E C -0.980 175.637 176.600 0.028 0.000 0.918 275 E CA -1.296 55.153 56.400 0.082 0.000 0.773 275 E CB 1.686 31.455 29.700 0.116 0.000 1.275 275 E HN 0.638 nan 8.360 nan 0.000 0.451 276 E N -0.105 120.095 120.200 -0.000 0.000 2.210 276 E HA -0.199 4.129 4.350 -0.037 0.000 0.201 276 E C -0.747 175.838 176.600 -0.026 0.000 1.339 276 E CA 0.134 56.515 56.400 -0.031 0.000 0.699 276 E CB -1.674 27.979 29.700 -0.078 0.000 1.126 276 E HN 0.408 nan 8.360 nan 0.000 0.355 277 c N 1.294 119.883 118.600 -0.018 0.000 2.633 277 c HA 0.072 4.620 4.570 -0.037 0.000 0.415 277 c C 1.290 175.405 174.090 0.041 0.000 1.393 277 c CA -0.047 56.295 56.329 0.022 0.000 1.700 277 c CB -0.235 42.306 42.510 0.051 0.000 2.541 277 c HN 0.327 nan 8.230 nan 0.000 0.603 278 T N 3.868 118.479 114.554 0.095 0.000 2.738 278 T HA 0.346 4.674 4.350 -0.037 0.000 0.298 278 T C -0.073 174.749 174.700 0.203 0.000 0.962 278 T CA -0.207 61.987 62.100 0.157 0.000 0.972 278 T CB 0.084 69.089 68.868 0.229 0.000 0.928 278 T HN 0.789 nan 8.240 nan 0.000 0.474 279 c N 3.003 121.680 118.600 0.128 0.000 2.493 279 c HA 1.003 5.551 4.570 -0.037 0.000 0.326 279 c C 0.963 175.064 174.090 0.018 0.000 1.200 279 c CA -0.573 55.810 56.329 0.089 0.000 1.739 279 c CB 1.097 43.637 42.510 0.051 0.000 2.300 279 c HN 1.103 nan 8.230 nan 0.000 0.500 280 G N 0.399 109.203 108.800 0.006 0.000 2.687 280 G HA2 0.684 4.622 3.960 -0.037 0.000 0.291 280 G HA3 0.684 4.622 3.960 -0.037 0.000 0.291 280 G C -1.636 173.161 174.900 -0.171 0.000 1.420 280 G CA -0.491 44.602 45.100 -0.012 0.000 0.796 280 G HN 0.443 nan 8.290 nan 0.000 0.485 281 F N 1.010 120.913 119.950 -0.078 0.000 2.420 281 F HA 0.494 4.998 4.527 -0.038 0.000 0.352 281 F C 1.389 176.792 175.800 -0.662 0.000 1.108 281 F CA 0.167 58.011 58.000 -0.260 0.000 1.162 281 F CB 2.036 40.961 39.000 -0.126 0.000 1.118 281 F HN 0.538 nan 8.300 nan 0.000 0.510 282 A N 2.306 124.803 122.820 -0.538 0.000 2.132 282 A HA 0.349 4.647 4.320 -0.037 0.000 0.213 282 A C 0.614 178.114 177.584 -0.140 0.000 1.154 282 A CA 0.950 52.673 52.037 -0.524 0.000 0.753 282 A CB -0.252 18.577 19.000 -0.285 0.000 0.826 282 A HN 0.747 nan 8.150 nan 0.000 0.469 283 S N -2.874 112.813 115.700 -0.023 0.000 2.683 283 S HA 0.155 4.602 4.470 -0.037 0.000 0.264 283 S C -0.155 174.465 174.600 0.033 0.000 1.066 283 S CA -0.275 57.928 58.200 0.005 0.000 0.846 283 S CB -0.167 63.029 63.200 -0.006 0.000 1.114 283 S HN -0.019 nan 8.310 nan 0.000 0.476 284 N N 0.635 119.325 118.700 -0.017 0.000 2.443 284 N HA -0.003 4.714 4.740 -0.037 0.000 0.184 284 N C 1.141 176.672 175.510 0.035 0.000 1.037 284 N CA 1.230 54.266 53.050 -0.023 0.000 0.896 284 N CB -0.301 38.174 38.487 -0.019 0.000 0.959 284 N HN 0.648 nan 8.380 nan 0.000 0.442 285 K N -0.806 119.613 120.400 0.031 0.000 2.335 285 K HA 0.104 4.401 4.320 -0.037 0.000 0.195 285 K C -0.349 176.246 176.600 -0.008 0.000 1.058 285 K CA 0.601 56.895 56.287 0.012 0.000 0.988 285 K CB 0.573 33.072 32.500 -0.002 0.000 0.880 285 K HN -0.095 nan 8.250 nan 0.000 0.513 286 T N 0.904 115.462 114.554 0.006 0.000 2.848 286 T HA 0.448 4.775 4.350 -0.037 0.000 0.285 286 T C -0.642 173.998 174.700 -0.099 0.000 0.995 286 T CA -0.595 61.467 62.100 -0.063 0.000 0.970 286 T CB 1.898 70.728 68.868 -0.063 0.000 0.976 286 T HN 0.003 nan 8.240 nan 0.000 0.441 287 I N 2.692 123.116 120.570 -0.244 0.000 2.412 287 I HA 0.422 4.570 4.170 -0.037 0.000 0.296 287 I C 0.197 176.190 176.117 -0.206 0.000 0.987 287 I CA -0.631 60.456 61.300 -0.355 0.000 1.180 287 I CB 1.538 39.196 38.000 -0.571 0.000 1.340 287 I HN 0.565 nan 8.210 nan 0.000 0.455 288 E N 4.715 124.883 120.200 -0.053 0.000 2.256 288 E HA 0.601 4.928 4.350 -0.037 0.000 0.267 288 E C -1.606 175.030 176.600 0.060 0.000 0.892 288 E CA -0.727 55.678 56.400 0.009 0.000 0.775 288 E CB 2.473 32.329 29.700 0.259 0.000 1.207 288 E HN 0.470 nan 8.360 nan 0.000 0.420 289 c N 1.657 120.113 118.600 -0.240 0.000 2.609 289 c HA 0.746 5.294 4.570 -0.037 0.000 0.313 289 c C -0.225 173.593 174.090 -0.453 0.000 1.175 289 c CA -0.748 55.518 56.329 -0.105 0.000 1.434 289 c CB 0.926 43.465 42.510 0.049 0.000 2.005 289 c HN 0.803 nan 8.230 nan 0.000 0.471 290 A N 1.908 124.574 122.820 -0.257 0.000 2.260 290 A HA 0.777 5.075 4.320 -0.037 0.000 0.314 290 A C -0.063 177.514 177.584 -0.012 0.000 1.257 290 A CA -0.181 51.724 52.037 -0.220 0.000 0.871 290 A CB 0.118 18.993 19.000 -0.207 0.000 1.166 290 A HN 1.008 nan 8.150 nan 0.000 0.522 291 c N 0.847 119.457 118.600 0.017 0.000 2.924 291 c HA 0.858 5.405 4.570 -0.037 0.000 0.399 291 c C 0.372 174.481 174.090 0.032 0.000 1.795 291 c CA -0.798 55.553 56.329 0.036 0.000 1.685 291 c CB 1.149 43.694 42.510 0.058 0.000 2.218 291 c HN 0.943 nan 8.230 nan 0.000 0.474 292 R N 0.989 121.507 120.500 0.030 0.000 2.561 292 R HA 0.432 4.749 4.340 -0.037 0.000 0.297 292 R C -1.943 174.366 176.300 0.014 0.000 0.969 292 R CA -0.083 56.019 56.100 0.003 0.000 0.879 292 R CB 1.194 31.479 30.300 -0.025 0.000 1.178 292 R HN 0.859 nan 8.270 nan 0.000 0.445 293 D N 2.957 123.323 120.400 -0.057 0.000 2.381 293 D HA 0.092 4.710 4.640 -0.037 0.000 0.235 293 D C -0.350 175.739 176.300 -0.352 0.000 1.068 293 D CA -0.307 53.574 54.000 -0.199 0.000 0.832 293 D CB 1.570 42.316 40.800 -0.091 0.000 1.101 293 D HN 0.634 nan 8.370 nan 0.000 0.515 294 N N 1.689 120.009 118.700 -0.634 0.000 2.336 294 N HA 0.045 4.762 4.740 -0.037 0.000 0.189 294 N C 0.378 175.625 175.510 -0.439 0.000 1.113 294 N CA 0.331 53.145 53.050 -0.392 0.000 0.858 294 N CB 0.526 38.911 38.487 -0.170 0.000 0.970 294 N HN 0.147 nan 8.380 nan 0.000 0.471 295 S N -1.578 113.727 115.700 -0.658 0.000 2.931 295 S HA 0.182 4.629 4.470 -0.037 0.000 0.251 295 S C 0.616 174.898 174.600 -0.531 0.000 1.078 295 S CA -0.108 57.703 58.200 -0.648 0.000 0.835 295 S CB -0.000 62.557 63.200 -1.070 0.000 0.798 295 S HN 0.247 nan 8.310 nan 0.000 0.495 296 Y N 1.708 121.916 120.300 -0.154 0.000 2.522 296 Y HA 0.448 4.976 4.550 -0.037 0.000 0.277 296 Y C 1.193 177.030 175.900 -0.106 0.000 1.104 296 Y CA 0.283 58.326 58.100 -0.095 0.000 1.260 296 Y CB 0.210 38.636 38.460 -0.056 0.000 1.151 296 Y HN 0.207 nan 8.280 nan 0.000 0.539 297 T N -1.317 113.240 114.554 0.005 0.000 2.894 297 T HA 0.649 4.977 4.350 -0.037 0.000 0.309 297 T C 0.119 174.756 174.700 -0.106 0.000 1.208 297 T CA -0.138 61.926 62.100 -0.060 0.000 1.016 297 T CB 1.510 70.350 68.868 -0.047 0.000 1.192 297 T HN 0.017 nan 8.240 nan 0.000 0.491 298 A N 2.568 125.293 122.820 -0.158 0.000 2.275 298 A HA 0.357 4.655 4.320 -0.037 0.000 0.212 298 A C 0.765 178.271 177.584 -0.130 0.000 1.201 298 A CA 0.126 52.079 52.037 -0.141 0.000 0.843 298 A CB -0.192 18.724 19.000 -0.140 0.000 0.873 298 A HN 0.696 nan 8.150 nan 0.000 0.492 299 K N 1.130 121.429 120.400 -0.169 0.000 2.326 299 K HA 0.262 4.560 4.320 -0.037 0.000 0.275 299 K C -0.298 176.291 176.600 -0.018 0.000 1.018 299 K CA -0.250 55.993 56.287 -0.073 0.000 0.962 299 K CB 0.733 33.183 32.500 -0.084 0.000 0.953 299 K HN 0.276 nan 8.250 nan 0.000 0.475 300 R N 3.108 123.618 120.500 0.017 0.000 2.340 300 R HA 0.164 4.482 4.340 -0.037 0.000 0.300 300 R C -2.294 174.074 176.300 0.113 0.000 1.069 300 R CA -1.897 54.232 56.100 0.049 0.000 0.984 300 R CB 0.328 30.658 30.300 0.049 0.000 1.003 300 R HN 0.364 nan 8.270 nan 0.000 0.459 301 P HA 0.000 nan 4.420 nan 0.000 0.269 301 P C -1.027 176.435 177.300 0.270 0.000 1.209 301 P CA 0.244 63.450 63.100 0.175 0.000 0.776 301 P CB 0.386 32.172 31.700 0.142 0.000 0.876 302 F N 2.775 122.853 119.950 0.214 0.000 2.539 302 F HA 0.367 4.872 4.527 -0.037 0.000 0.328 302 F C -0.923 175.125 175.800 0.413 0.000 1.148 302 F CA -0.743 57.416 58.000 0.265 0.000 0.940 302 F CB 1.216 40.386 39.000 0.283 0.000 1.194 302 F HN -0.049 nan 8.300 nan 0.000 0.438 303 V N 5.572 125.522 119.914 0.061 0.000 2.532 303 V HA 0.449 4.547 4.120 -0.037 0.000 0.295 303 V C -0.629 175.499 176.094 0.057 0.000 1.041 303 V CA -0.862 61.544 62.300 0.176 0.000 0.926 303 V CB 1.759 33.666 31.823 0.140 0.000 0.992 303 V HN 0.600 nan 8.190 nan 0.000 0.457 304 K N 4.685 125.185 120.400 0.166 0.000 2.535 304 K HA 0.538 4.836 4.320 -0.037 0.000 0.253 304 K C -1.289 175.280 176.600 -0.051 0.000 0.953 304 K CA -0.455 55.841 56.287 0.014 0.000 0.863 304 K CB 2.172 34.647 32.500 -0.041 0.000 1.111 304 K HN 0.522 nan 8.250 nan 0.000 0.431 305 L N 3.407 124.506 121.223 -0.208 0.000 2.287 305 L HA 0.333 4.650 4.340 -0.037 0.000 0.287 305 L C -0.605 176.113 176.870 -0.253 0.000 1.022 305 L CA -0.665 53.983 54.840 -0.320 0.000 0.814 305 L CB 0.957 42.651 42.059 -0.607 0.000 1.217 305 L HN 0.606 nan 8.230 nan 0.000 0.420 306 N N 4.026 122.621 118.700 -0.176 0.000 2.406 306 N HA 0.050 4.768 4.740 -0.037 0.000 0.251 306 N C 0.647 176.052 175.510 -0.174 0.000 1.069 306 N CA -0.263 52.708 53.050 -0.133 0.000 0.947 306 N CB 1.808 40.259 38.487 -0.060 0.000 1.111 306 N HN 0.569 nan 8.380 nan 0.000 0.497 307 V N 1.150 120.945 119.914 -0.198 0.000 3.573 307 V HA 0.110 4.208 4.120 -0.037 0.000 0.270 307 V C 1.311 177.385 176.094 -0.035 0.000 1.221 307 V CA 0.957 63.124 62.300 -0.223 0.000 1.163 307 V CB -0.450 31.190 31.823 -0.305 0.000 0.847 307 V HN 0.540 nan 8.190 nan 0.000 0.468 308 E N 1.712 121.899 120.200 -0.022 0.000 2.127 308 E HA -0.044 4.284 4.350 -0.037 0.000 0.191 308 E C 2.227 178.833 176.600 0.011 0.000 0.964 308 E CA 1.385 57.791 56.400 0.010 0.000 0.832 308 E CB -0.018 29.687 29.700 0.008 0.000 0.790 308 E HN 0.818 nan 8.360 nan 0.000 0.465 309 T N -1.852 112.700 114.554 -0.002 0.000 3.060 309 T HA 0.016 4.344 4.350 -0.037 0.000 0.249 309 T C 0.141 174.844 174.700 0.005 0.000 1.079 309 T CA -0.010 62.093 62.100 0.005 0.000 1.013 309 T CB 0.111 68.983 68.868 0.005 0.000 0.975 309 T HN -0.126 nan 8.240 nan 0.000 0.518 310 D N 2.477 122.872 120.400 -0.009 0.000 2.697 310 D HA -0.117 4.501 4.640 -0.037 0.000 0.238 310 D C -0.070 176.216 176.300 -0.022 0.000 1.152 310 D CA 1.484 55.481 54.000 -0.006 0.000 0.666 310 D CB -1.664 39.163 40.800 0.046 0.000 1.037 310 D HN 0.817 nan 8.370 nan 0.000 0.423 311 T N -2.985 111.543 114.554 -0.042 0.000 2.887 311 T HA 0.833 5.161 4.350 -0.037 0.000 0.288 311 T C -0.273 174.397 174.700 -0.050 0.000 1.021 311 T CA -0.423 61.667 62.100 -0.017 0.000 1.000 311 T CB 2.851 71.728 68.868 0.014 0.000 1.034 311 T HN 0.331 nan 8.240 nan 0.000 0.467 312 A N 1.430 124.241 122.820 -0.016 0.000 2.435 312 A HA 0.848 5.146 4.320 -0.037 0.000 0.304 312 A C -0.776 176.860 177.584 0.086 0.000 1.064 312 A CA -0.831 51.194 52.037 -0.020 0.000 0.727 312 A CB 1.771 20.701 19.000 -0.117 0.000 1.284 312 A HN 1.006 nan 8.150 nan 0.000 0.415 313 E N 0.979 121.277 120.200 0.163 0.000 2.340 313 E HA 0.705 5.033 4.350 -0.037 0.000 0.273 313 E C -1.821 174.961 176.600 0.303 0.000 0.891 313 E CA -0.530 55.998 56.400 0.213 0.000 0.757 313 E CB 1.718 31.599 29.700 0.303 0.000 1.231 313 E HN 0.587 nan 8.360 nan 0.000 0.439 314 I N 3.335 123.971 120.570 0.111 0.000 2.499 314 I HA 0.515 4.663 4.170 -0.037 0.000 0.288 314 I C -0.362 175.636 176.117 -0.197 0.000 1.048 314 I CA -0.671 60.707 61.300 0.129 0.000 1.062 314 I CB 1.880 39.968 38.000 0.146 0.000 1.238 314 I HN 0.375 nan 8.210 nan 0.000 0.426 315 R N 4.949 125.258 120.500 -0.318 0.000 2.836 315 R HA 0.659 4.977 4.340 -0.037 0.000 0.269 315 R C -1.137 175.119 176.300 -0.073 0.000 1.010 315 R CA -1.155 54.636 56.100 -0.515 0.000 0.930 315 R CB 2.467 31.998 30.300 -1.282 0.000 1.218 315 R HN 0.441 nan 8.270 nan 0.000 0.473 316 L N 2.188 123.380 121.223 -0.051 0.000 2.456 316 L HA 0.185 4.503 4.340 -0.037 0.000 0.272 316 L C 0.610 177.554 176.870 0.123 0.000 1.189 316 L CA 0.224 55.098 54.840 0.056 0.000 0.846 316 L CB 0.258 42.314 42.059 -0.004 0.000 1.111 316 L HN 0.430 nan 8.230 nan 0.000 0.475 317 M N 2.044 121.726 119.600 0.136 0.000 2.252 317 M HA -0.063 4.395 4.480 -0.037 0.000 0.348 317 M C 0.956 177.264 176.300 0.014 0.000 1.334 317 M CA 0.108 55.431 55.300 0.038 0.000 1.071 317 M CB 0.676 33.257 32.600 -0.032 0.000 1.763 317 M HN 0.772 nan 8.290 nan 0.000 0.452 318 c N 2.480 121.074 118.600 -0.010 0.000 2.563 318 c HA 0.021 4.569 4.570 -0.037 0.000 0.268 318 c C 1.625 175.715 174.090 0.000 0.000 1.365 318 c CA 0.303 56.636 56.329 0.007 0.000 1.754 318 c CB -0.468 42.044 42.510 0.004 0.000 1.932 318 c HN 0.901 nan 8.230 nan 0.000 0.536 319 T N 1.098 115.612 114.554 -0.066 0.000 2.906 319 T HA -0.038 4.290 4.350 -0.037 0.000 0.320 319 T C 1.187 175.807 174.700 -0.132 0.000 1.088 319 T CA 0.722 62.747 62.100 -0.125 0.000 1.120 319 T CB 0.459 69.192 68.868 -0.224 0.000 1.000 319 T HN 0.767 nan 8.240 nan 0.000 0.550 320 E N 1.486 121.535 120.200 -0.252 0.000 2.481 320 E HA 0.028 4.356 4.350 -0.037 0.000 0.195 320 E C 0.278 176.331 176.600 -0.911 0.000 1.047 320 E CA 0.165 56.255 56.400 -0.517 0.000 0.867 320 E CB -0.009 29.506 29.700 -0.307 0.000 0.858 320 E HN 0.460 nan 8.360 nan 0.000 0.513 321 T N 2.397 116.603 114.554 -0.581 0.000 3.579 321 T HA 0.123 4.450 4.350 -0.037 0.000 0.328 321 T C -0.974 173.450 174.700 -0.459 0.000 1.481 321 T CA -0.490 61.286 62.100 -0.540 0.000 1.144 321 T CB -0.619 67.981 68.868 -0.446 0.000 1.205 321 T HN 0.083 nan 8.240 nan 0.000 0.812 322 Y N 1.546 121.724 120.300 -0.205 0.000 2.526 322 Y HA 0.145 4.673 4.550 -0.037 0.000 0.330 322 Y C 1.243 177.024 175.900 -0.199 0.000 1.156 322 Y CA -1.276 56.718 58.100 -0.177 0.000 1.419 322 Y CB 0.118 38.506 38.460 -0.120 0.000 1.250 322 Y HN 0.453 nan 8.280 nan 0.000 0.540 323 L N 1.238 122.440 121.223 -0.035 0.000 2.554 323 L HA 0.101 4.419 4.340 -0.037 0.000 0.225 323 L C 0.693 177.544 176.870 -0.031 0.000 1.104 323 L CA 0.160 54.944 54.840 -0.094 0.000 0.866 323 L CB 0.039 42.026 42.059 -0.120 0.000 1.047 323 L HN 0.588 nan 8.230 nan 0.000 0.468 324 D N 0.005 120.399 120.400 -0.011 0.000 2.398 324 D HA 0.246 4.864 4.640 -0.037 0.000 0.247 324 D C -0.359 175.930 176.300 -0.018 0.000 1.227 324 D CA 0.399 54.389 54.000 -0.018 0.000 0.980 324 D CB 1.395 42.175 40.800 -0.034 0.000 1.106 324 D HN -0.171 nan 8.370 nan 0.000 0.493 325 T N 1.890 116.427 114.554 -0.029 0.000 3.011 325 T HA 0.409 4.737 4.350 -0.037 0.000 0.303 325 T C -2.515 172.150 174.700 -0.057 0.000 0.997 325 T CA -1.028 61.047 62.100 -0.041 0.000 1.007 325 T CB 2.082 70.921 68.868 -0.049 0.000 1.017 325 T HN 0.138 nan 8.240 nan 0.000 0.443 326 P HA 0.462 nan 4.420 nan 0.000 0.272 326 P C -0.492 176.785 177.300 -0.039 0.000 1.240 326 P CA -0.583 62.487 63.100 -0.049 0.000 0.791 326 P CB 0.556 32.224 31.700 -0.053 0.000 0.978 327 R N -0.408 120.080 120.500 -0.020 0.000 2.692 327 R HA 0.626 4.944 4.340 -0.037 0.000 0.269 327 R C -3.105 173.209 176.300 0.023 0.000 1.030 327 R CA -1.871 54.230 56.100 0.002 0.000 0.882 327 R CB 0.689 31.020 30.300 0.051 0.000 1.250 327 R HN 0.167 nan 8.270 nan 0.000 0.465 328 P HA 0.198 nan 4.420 nan 0.000 0.293 328 P C -0.899 176.475 177.300 0.124 0.000 1.304 328 P CA -0.366 62.771 63.100 0.061 0.000 0.767 328 P CB 0.363 32.083 31.700 0.034 0.000 1.247 329 D N -0.013 120.440 120.400 0.088 0.000 2.400 329 D HA 0.050 4.668 4.640 -0.037 0.000 0.238 329 D C -0.091 176.249 176.300 0.067 0.000 1.157 329 D CA 0.537 54.571 54.000 0.056 0.000 0.889 329 D CB -0.121 40.696 40.800 0.028 0.000 1.199 329 D HN 0.231 nan 8.370 nan 0.000 0.436 330 D N -0.076 120.279 120.400 -0.075 0.000 2.458 330 D HA 0.313 4.930 4.640 -0.037 0.000 0.243 330 D C 1.529 177.698 176.300 -0.220 0.000 1.146 330 D CA 0.724 54.540 54.000 -0.307 0.000 0.877 330 D CB 0.819 41.441 40.800 -0.297 0.000 1.176 330 D HN 0.584 nan 8.370 nan 0.000 0.461 331 G N 1.752 110.355 108.800 -0.328 0.000 2.176 331 G HA2 -0.343 3.595 3.960 -0.037 0.000 0.253 331 G HA3 -0.343 3.595 3.960 -0.037 0.000 0.253 331 G C 0.995 175.955 174.900 0.101 0.000 0.979 331 G CA 0.712 45.769 45.100 -0.071 0.000 0.641 331 G HN 0.615 nan 8.290 nan 0.000 0.530 332 S N -0.565 115.244 115.700 0.181 0.000 2.575 332 S HA 0.474 4.922 4.470 -0.037 0.000 0.215 332 S C 0.877 175.540 174.600 0.105 0.000 0.966 332 S CA -0.050 58.220 58.200 0.118 0.000 0.911 332 S CB 0.064 63.318 63.200 0.090 0.000 0.780 332 S HN 0.497 nan 8.310 nan 0.000 0.514 333 I N 3.969 124.633 120.570 0.156 0.000 2.337 333 I HA 0.178 4.326 4.170 -0.037 0.000 0.291 333 I C 0.784 176.922 176.117 0.034 0.000 1.046 333 I CA -0.369 60.941 61.300 0.016 0.000 1.324 333 I CB 0.965 38.869 38.000 -0.161 0.000 1.409 333 I HN 0.246 nan 8.210 nan 0.000 0.494 334 T N 2.643 117.201 114.554 0.006 0.000 2.874 334 T HA 0.783 5.111 4.350 -0.037 0.000 0.281 334 T C 0.400 175.096 174.700 -0.006 0.000 0.994 334 T CA -0.041 62.063 62.100 0.006 0.000 1.015 334 T CB 1.787 70.655 68.868 0.000 0.000 1.028 334 T HN 1.047 nan 8.240 nan 0.000 0.523 335 G N 1.431 110.228 108.800 -0.005 0.000 2.566 335 G HA2 0.197 4.134 3.960 -0.037 0.000 0.599 335 G HA3 0.197 4.134 3.960 -0.037 0.000 0.599 335 G C -2.890 172.005 174.900 -0.010 0.000 1.292 335 G CA -0.497 44.595 45.100 -0.013 0.000 0.922 335 G HN 0.891 nan 8.290 nan 0.000 0.514 336 P HA 0.478 nan 4.420 nan 0.000 0.317 336 P C 1.360 178.651 177.300 -0.015 0.000 1.307 336 P CA 0.131 63.223 63.100 -0.013 0.000 0.749 336 P CB 0.245 31.934 31.700 -0.018 0.000 1.377 337 c N -0.253 118.339 118.600 -0.014 0.000 2.403 337 c HA -0.100 4.448 4.570 -0.037 0.000 0.279 337 c C 2.263 176.334 174.090 -0.031 0.000 1.269 337 c CA 1.248 57.570 56.329 -0.012 0.000 1.774 337 c CB -1.409 41.099 42.510 -0.005 0.000 1.993 337 c HN 0.628 nan 8.230 nan 0.000 0.496 338 E N 0.875 121.046 120.200 -0.047 0.000 2.481 338 E HA 0.024 4.352 4.350 -0.037 0.000 0.195 338 E C 0.630 177.192 176.600 -0.065 0.000 1.047 338 E CA 0.254 56.615 56.400 -0.066 0.000 0.867 338 E CB -0.370 29.282 29.700 -0.080 0.000 0.858 338 E HN 0.459 nan 8.360 nan 0.000 0.513 339 S N 2.344 118.010 115.700 -0.058 0.000 2.562 339 S HA 0.069 4.517 4.470 -0.037 0.000 0.281 339 S C 0.994 175.544 174.600 -0.084 0.000 1.333 339 S CA -0.505 57.656 58.200 -0.065 0.000 1.052 339 S CB 0.765 63.932 63.200 -0.055 0.000 0.884 339 S HN 0.188 nan 8.310 nan 0.000 0.506 340 N N 2.298 120.949 118.700 -0.080 0.000 2.080 340 N HA -0.046 4.672 4.740 -0.037 0.000 0.189 340 N C 1.788 177.216 175.510 -0.136 0.000 1.036 340 N CA 1.541 54.541 53.050 -0.083 0.000 0.846 340 N CB -0.563 37.900 38.487 -0.039 0.000 1.015 340 N HN 0.702 nan 8.380 nan 0.000 0.423 341 G N -0.175 108.541 108.800 -0.141 0.000 2.808 341 G HA2 0.051 3.988 3.960 -0.037 0.000 0.210 341 G HA3 0.051 3.988 3.960 -0.037 0.000 0.210 341 G C 0.151 175.007 174.900 -0.072 0.000 1.177 341 G CA 0.028 45.076 45.100 -0.086 0.000 0.853 341 G HN 0.124 nan 8.290 nan 0.000 0.625 342 D N -0.376 119.968 120.400 -0.094 0.000 2.384 342 D HA 0.409 5.027 4.640 -0.037 0.000 0.250 342 D C -0.007 176.243 176.300 -0.083 0.000 1.029 342 D CA -0.540 53.418 54.000 -0.070 0.000 0.990 342 D CB 1.518 42.287 40.800 -0.052 0.000 1.175 342 D HN 0.074 nan 8.370 nan 0.000 0.532 343 K N -0.241 120.123 120.400 -0.060 0.000 2.975 343 K HA -0.196 4.102 4.320 -0.037 0.000 0.257 343 K C 1.076 177.630 176.600 -0.077 0.000 1.005 343 K CA 0.601 56.852 56.287 -0.061 0.000 0.738 343 K CB -1.168 31.301 32.500 -0.051 0.000 1.236 343 K HN 0.595 nan 8.250 nan 0.000 0.483 344 G N 0.393 109.145 108.800 -0.080 0.000 2.712 344 G HA2 -0.065 3.873 3.960 -0.037 0.000 0.212 344 G HA3 -0.065 3.873 3.960 -0.037 0.000 0.212 344 G C 0.298 175.124 174.900 -0.123 0.000 1.142 344 G CA 0.451 45.495 45.100 -0.094 0.000 0.789 344 G HN 0.412 nan 8.290 nan 0.000 0.535 345 S N -0.077 115.553 115.700 -0.117 0.000 2.537 345 S HA 0.594 5.041 4.470 -0.037 0.000 0.275 345 S C 0.433 174.963 174.600 -0.117 0.000 1.272 345 S CA 0.471 58.584 58.200 -0.144 0.000 1.050 345 S CB 1.120 64.245 63.200 -0.125 0.000 0.961 345 S HN 1.696 nan 8.310 nan 0.000 0.496 346 G N 1.647 110.372 108.800 -0.124 0.000 2.756 346 G HA2 0.440 4.378 3.960 -0.037 0.000 0.678 346 G HA3 0.440 4.378 3.960 -0.037 0.000 0.678 346 G C -0.072 174.773 174.900 -0.093 0.000 1.349 346 G CA -0.355 44.690 45.100 -0.091 0.000 0.847 346 G HN 2.213 nan 8.290 nan 0.000 0.548 347 G N -1.415 107.348 108.800 -0.061 0.000 2.342 347 G HA2 0.696 4.634 3.960 -0.037 0.000 0.297 347 G HA3 0.696 4.634 3.960 -0.037 0.000 0.297 347 G C -1.519 173.376 174.900 -0.008 0.000 1.313 347 G CA 0.173 45.243 45.100 -0.050 0.000 0.830 347 G HN 1.838 nan 8.290 nan 0.000 0.506 348 I N -0.300 120.263 120.570 -0.012 0.000 2.841 348 I HA 0.480 4.628 4.170 -0.037 0.000 0.298 348 I C -0.394 175.651 176.117 -0.120 0.000 1.304 348 I CA -0.952 60.357 61.300 0.014 0.000 1.019 348 I CB 2.225 40.256 38.000 0.052 0.000 1.282 348 I HN 0.618 nan 8.210 nan 0.000 0.432 349 K N 4.095 124.232 120.400 -0.438 0.000 2.401 349 K HA 0.446 4.743 4.320 -0.037 0.000 0.278 349 K C -0.333 176.207 176.600 -0.100 0.000 1.018 349 K CA 0.073 56.097 56.287 -0.438 0.000 0.981 349 K CB 0.802 32.744 32.500 -0.930 0.000 0.933 349 K HN 0.756 nan 8.250 nan 0.000 0.477 350 G N 2.002 110.808 108.800 0.010 0.000 2.495 350 G HA2 0.502 4.440 3.960 -0.037 0.000 0.318 350 G HA3 0.502 4.440 3.960 -0.037 0.000 0.318 350 G C -0.439 174.576 174.900 0.192 0.000 1.257 350 G CA -0.903 44.263 45.100 0.110 0.000 0.962 350 G HN 0.739 nan 8.290 nan 0.000 0.483 351 G N -0.667 108.260 108.800 0.212 0.000 2.483 351 G HA2 0.513 4.451 3.960 -0.037 0.000 0.248 351 G HA3 0.513 4.451 3.960 -0.037 0.000 0.248 351 G C -1.168 173.924 174.900 0.320 0.000 1.248 351 G CA -0.118 45.120 45.100 0.230 0.000 0.838 351 G HN 0.908 nan 8.290 nan 0.000 0.566 352 F N 1.674 121.654 119.950 0.050 0.000 2.656 352 F HA 0.508 5.013 4.527 -0.037 0.000 0.326 352 F C -1.471 174.259 175.800 -0.116 0.000 1.109 352 F CA -1.064 56.879 58.000 -0.095 0.000 1.086 352 F CB 1.047 40.001 39.000 -0.077 0.000 1.324 352 F HN 0.631 nan 8.300 nan 0.000 0.511 353 V N 5.376 124.856 119.914 -0.723 0.000 3.087 353 V HA 0.550 4.648 4.120 -0.037 0.000 0.306 353 V C -1.556 174.143 176.094 -0.657 0.000 1.187 353 V CA -0.569 61.343 62.300 -0.647 0.000 0.999 353 V CB 2.505 34.223 31.823 -0.175 0.000 1.049 353 V HN 0.853 nan 8.190 nan 0.000 0.431 354 H N 3.051 121.948 119.070 -0.288 0.000 2.458 354 H HA 0.529 5.062 4.556 -0.037 0.000 0.330 354 H C -0.306 175.074 175.328 0.087 0.000 1.111 354 H CA -0.140 55.859 56.048 -0.083 0.000 1.245 354 H CB 1.380 31.099 29.762 -0.072 0.000 1.456 354 H HN 0.608 nan 8.280 nan 0.000 0.488 355 Q N 3.418 123.415 119.800 0.328 0.000 2.431 355 Q HA 0.276 4.594 4.340 -0.037 0.000 0.249 355 Q C -0.777 175.377 176.000 0.257 0.000 1.025 355 Q CA -0.842 55.155 55.803 0.322 0.000 0.835 355 Q CB 0.402 29.461 28.738 0.534 0.000 1.207 355 Q HN 0.614 nan 8.270 nan 0.000 0.490 356 R N 3.810 124.420 120.500 0.183 0.000 2.196 356 R HA 0.381 4.699 4.340 -0.037 0.000 0.340 356 R C -0.402 175.968 176.300 0.117 0.000 1.043 356 R CA 0.111 56.291 56.100 0.135 0.000 0.883 356 R CB 0.894 31.245 30.300 0.086 0.000 1.078 356 R HN 0.496 nan 8.270 nan 0.000 0.462 357 M N 0.712 120.385 119.600 0.122 0.000 2.762 357 M HA 0.355 4.812 4.480 -0.037 0.000 0.306 357 M C 1.252 177.591 176.300 0.065 0.000 1.223 357 M CA -0.443 54.914 55.300 0.096 0.000 0.896 357 M CB 1.721 34.389 32.600 0.112 0.000 1.684 357 M HN 0.685 nan 8.290 nan 0.000 0.491 358 A N 0.073 122.920 122.820 0.046 0.000 1.869 358 A HA -0.129 4.169 4.320 -0.037 0.000 0.218 358 A C 1.624 179.225 177.584 0.029 0.000 1.203 358 A CA 2.292 54.347 52.037 0.030 0.000 0.638 358 A CB -0.565 18.447 19.000 0.020 0.000 0.831 358 A HN 0.691 nan 8.150 nan 0.000 0.450 359 S N -1.187 114.532 115.700 0.032 0.000 2.809 359 S HA 0.381 4.829 4.470 -0.037 0.000 0.248 359 S C -0.243 174.382 174.600 0.042 0.000 1.071 359 S CA -0.373 57.845 58.200 0.029 0.000 1.059 359 S CB -0.061 63.150 63.200 0.018 0.000 0.923 359 S HN 0.551 nan 8.310 nan 0.000 0.516 360 K N 1.131 121.570 120.400 0.065 0.000 2.578 360 K HA 0.498 4.796 4.320 -0.037 0.000 0.269 360 K C -2.188 174.497 176.600 0.141 0.000 0.941 360 K CA -0.586 55.760 56.287 0.097 0.000 0.847 360 K CB 1.721 34.272 32.500 0.084 0.000 1.397 360 K HN 0.241 nan 8.250 nan 0.000 0.422 361 I N 1.766 122.442 120.570 0.176 0.000 2.499 361 I HA 0.515 4.662 4.170 -0.037 0.000 0.288 361 I C -0.539 175.701 176.117 0.205 0.000 1.048 361 I CA -0.415 61.000 61.300 0.192 0.000 1.062 361 I CB 1.848 39.937 38.000 0.150 0.000 1.238 361 I HN 0.693 nan 8.210 nan 0.000 0.426 362 G N 6.555 115.462 108.800 0.178 0.000 2.367 362 G HA2 0.574 4.511 3.960 -0.037 0.000 0.314 362 G HA3 0.574 4.511 3.960 -0.037 0.000 0.314 362 G C -0.909 173.898 174.900 -0.156 0.000 1.130 362 G CA -0.667 44.301 45.100 -0.221 0.000 0.864 362 G HN 0.623 nan 8.290 nan 0.000 0.486 363 R N 1.083 121.373 120.500 -0.350 0.000 2.360 363 R HA 0.274 4.591 4.340 -0.037 0.000 0.318 363 R C -1.406 174.630 176.300 -0.441 0.000 0.950 363 R CA -0.511 55.461 56.100 -0.213 0.000 0.837 363 R CB 1.833 32.175 30.300 0.069 0.000 1.165 363 R HN 0.549 nan 8.270 nan 0.000 0.458 364 W N 3.144 124.190 121.300 -0.424 0.000 2.433 364 W HA 0.415 5.054 4.660 -0.035 0.000 0.315 364 W C -0.391 175.926 176.519 -0.337 0.000 1.087 364 W CA -0.238 56.891 57.345 -0.361 0.000 1.205 364 W CB 0.881 30.067 29.460 -0.456 0.000 1.288 364 W HN 0.447 nan 8.180 nan 0.000 0.504 365 Y N 1.040 121.487 120.300 0.245 0.000 2.581 365 Y HA 0.601 5.129 4.550 -0.037 0.000 0.345 365 Y C 0.215 176.237 175.900 0.203 0.000 1.036 365 Y CA -1.363 56.872 58.100 0.226 0.000 1.042 365 Y CB 2.189 40.729 38.460 0.134 0.000 1.289 365 Y HN 0.314 nan 8.280 nan 0.000 0.471 366 S N 1.696 117.596 115.700 0.334 0.000 2.568 366 S HA 0.953 5.401 4.470 -0.037 0.000 0.293 366 S C -1.058 173.665 174.600 0.205 0.000 1.089 366 S CA -0.994 57.363 58.200 0.262 0.000 0.945 366 S CB 2.695 65.984 63.200 0.148 0.000 1.077 366 S HN 0.887 nan 8.310 nan 0.000 0.485 367 R N -0.493 120.130 120.500 0.205 0.000 2.680 367 R HA 0.598 4.915 4.340 -0.037 0.000 0.269 367 R C -0.637 175.735 176.300 0.121 0.000 1.026 367 R CA -0.702 55.465 56.100 0.111 0.000 0.889 367 R CB 0.509 30.802 30.300 -0.011 0.000 1.241 367 R HN 0.769 nan 8.270 nan 0.000 0.463 368 T N -0.069 114.529 114.554 0.073 0.000 2.908 368 T HA 0.014 4.342 4.350 -0.037 0.000 0.325 368 T C 1.013 175.754 174.700 0.068 0.000 1.092 368 T CA -0.301 61.835 62.100 0.060 0.000 1.125 368 T CB 0.428 69.307 68.868 0.019 0.000 1.016 368 T HN 0.600 nan 8.240 nan 0.000 0.550 369 M N 1.438 121.074 119.600 0.059 0.000 2.193 369 M HA 0.177 4.635 4.480 -0.037 0.000 0.265 369 M C 1.488 177.812 176.300 0.039 0.000 1.071 369 M CA 0.875 56.210 55.300 0.058 0.000 1.140 369 M CB -0.636 31.990 32.600 0.043 0.000 1.369 369 M HN 0.822 nan 8.290 nan 0.000 0.423 370 S N -0.079 115.634 115.700 0.022 0.000 2.580 370 S HA 0.124 4.572 4.470 -0.037 0.000 0.274 370 S C 1.024 175.624 174.600 -0.001 0.000 1.329 370 S CA -0.280 57.925 58.200 0.007 0.000 1.036 370 S CB 0.705 63.903 63.200 -0.004 0.000 0.919 370 S HN 0.336 nan 8.310 nan 0.000 0.515 371 K N 2.127 122.525 120.400 -0.003 0.000 2.305 371 K HA 0.039 4.337 4.320 -0.037 0.000 0.199 371 K C 1.176 177.765 176.600 -0.019 0.000 1.047 371 K CA 0.906 57.190 56.287 -0.005 0.000 0.976 371 K CB 0.068 32.570 32.500 0.003 0.000 0.765 371 K HN 0.572 nan 8.250 nan 0.000 0.474 372 T N -0.057 114.481 114.554 -0.027 0.000 2.964 372 T HA 0.144 4.471 4.350 -0.037 0.000 0.249 372 T C 0.182 174.845 174.700 -0.063 0.000 1.000 372 T CA 0.253 62.329 62.100 -0.040 0.000 0.992 372 T CB 0.635 69.485 68.868 -0.030 0.000 1.087 372 T HN -0.033 nan 8.240 nan 0.000 0.489 373 K N 1.106 121.467 120.400 -0.064 0.000 2.350 373 K HA 0.512 4.810 4.320 -0.037 0.000 0.241 373 K C -0.570 175.954 176.600 -0.127 0.000 0.994 373 K CA -0.843 55.388 56.287 -0.094 0.000 0.839 373 K CB 1.937 34.403 32.500 -0.056 0.000 1.244 373 K HN -0.132 nan 8.250 nan 0.000 0.443 374 R N 1.759 122.122 120.500 -0.228 0.000 4.138 374 R HA 0.237 4.555 4.340 -0.037 0.000 0.206 374 R C -0.489 175.759 176.300 -0.087 0.000 1.667 374 R CA -0.010 55.892 56.100 -0.329 0.000 1.481 374 R CB 0.001 29.693 30.300 -1.012 0.000 1.388 374 R HN 0.224 nan 8.270 nan 0.000 0.776 375 M N 0.431 120.025 119.600 -0.010 0.000 2.327 375 M HA 0.389 4.847 4.480 -0.037 0.000 0.298 375 M C 0.394 176.724 176.300 0.050 0.000 1.065 375 M CA -0.640 54.690 55.300 0.050 0.000 0.916 375 M CB 1.657 34.279 32.600 0.036 0.000 1.630 375 M HN 0.531 nan 8.290 nan 0.000 0.442 376 G N 2.660 111.500 108.800 0.066 0.000 2.846 376 G HA2 -0.006 3.932 3.960 -0.037 0.000 0.660 376 G HA3 -0.006 3.932 3.960 -0.037 0.000 0.660 376 G C -1.184 173.753 174.900 0.061 0.000 1.464 376 G CA -0.552 44.580 45.100 0.053 0.000 0.891 376 G HN 0.774 nan 8.290 nan 0.000 0.552 377 M N 0.660 120.284 119.600 0.040 0.000 2.265 377 M HA 0.614 5.072 4.480 -0.037 0.000 0.262 377 M C 0.070 176.369 176.300 -0.002 0.000 1.026 377 M CA 0.528 55.853 55.300 0.042 0.000 0.987 377 M CB 1.544 34.166 32.600 0.038 0.000 1.937 377 M HN 1.760 nan 8.290 nan 0.000 0.481 378 G N 3.148 111.982 108.800 0.057 0.000 2.389 378 G HA2 0.612 4.549 3.960 -0.037 0.000 0.317 378 G HA3 0.612 4.549 3.960 -0.037 0.000 0.317 378 G C -1.770 173.112 174.900 -0.029 0.000 1.137 378 G CA -0.608 44.469 45.100 -0.037 0.000 0.870 378 G HN 0.737 nan 8.290 nan 0.000 0.496 379 L N 1.264 122.363 121.223 -0.206 0.000 2.289 379 L HA 0.684 5.002 4.340 -0.037 0.000 0.285 379 L C -1.169 175.545 176.870 -0.260 0.000 1.049 379 L CA -0.807 53.969 54.840 -0.106 0.000 0.804 379 L CB 0.673 42.654 42.059 -0.130 0.000 1.195 379 L HN 0.524 nan 8.230 nan 0.000 0.428 380 Y N 3.356 123.693 120.300 0.062 0.000 2.598 380 Y HA 0.784 5.312 4.550 -0.037 0.000 0.340 380 Y C -0.506 175.364 175.900 -0.049 0.000 1.038 380 Y CA -0.850 57.260 58.100 0.016 0.000 1.100 380 Y CB 2.244 40.709 38.460 0.009 0.000 1.281 380 Y HN 0.408 nan 8.280 nan 0.000 0.488 381 V N 1.751 121.605 119.914 -0.100 0.000 3.048 381 V HA 0.665 4.763 4.120 -0.037 0.000 0.303 381 V C -1.844 174.018 176.094 -0.386 0.000 1.214 381 V CA -0.776 61.194 62.300 -0.551 0.000 0.984 381 V CB 2.276 33.235 31.823 -1.441 0.000 1.054 381 V HN 0.788 nan 8.190 nan 0.000 0.430 382 K N 4.037 124.160 120.400 -0.462 0.000 2.535 382 K HA 0.593 4.891 4.320 -0.037 0.000 0.251 382 K C -2.187 174.166 176.600 -0.413 0.000 0.942 382 K CA -0.501 55.608 56.287 -0.295 0.000 0.798 382 K CB 1.725 34.170 32.500 -0.091 0.000 1.267 382 K HN 0.636 nan 8.250 nan 0.000 0.434 383 Y N 3.332 123.572 120.300 -0.099 0.000 2.320 383 Y HA 0.234 4.762 4.550 -0.037 0.000 0.334 383 Y C 0.526 176.412 175.900 -0.023 0.000 1.055 383 Y CA 0.258 58.322 58.100 -0.059 0.000 1.143 383 Y CB 0.932 39.359 38.460 -0.055 0.000 1.193 383 Y HN 0.810 nan 8.280 nan 0.000 0.477 384 D N 0.557 121.034 120.400 0.127 0.000 3.565 384 D HA -0.177 4.441 4.640 -0.037 0.000 0.257 384 D C 0.640 176.956 176.300 0.027 0.000 1.938 384 D CA 1.749 55.795 54.000 0.077 0.000 1.130 384 D CB -0.750 40.096 40.800 0.077 0.000 0.859 384 D HN 1.077 nan 8.370 nan 0.000 1.039 385 G N 0.031 108.837 108.800 0.011 0.000 2.750 385 G HA2 0.027 3.965 3.960 -0.037 0.000 0.228 385 G HA3 0.027 3.965 3.960 -0.037 0.000 0.228 385 G C -0.909 173.959 174.900 -0.054 0.000 1.367 385 G CA 0.605 45.694 45.100 -0.018 0.000 0.871 385 G HN 0.876 nan 8.290 nan 0.000 0.560 386 D N -0.025 120.327 120.400 -0.079 0.000 2.505 386 D HA 0.599 5.217 4.640 -0.037 0.000 0.250 386 D C -1.260 174.927 176.300 -0.188 0.000 1.164 386 D CA -2.119 51.796 54.000 -0.141 0.000 0.870 386 D CB 1.713 42.475 40.800 -0.064 0.000 1.160 386 D HN 0.012 nan 8.370 nan 0.000 0.549 387 P HA -0.033 nan 4.420 nan 0.000 0.225 387 P C 1.022 178.163 177.300 -0.264 0.000 1.148 387 P CA 0.558 63.377 63.100 -0.468 0.000 0.779 387 P CB 0.141 31.202 31.700 -1.065 0.000 0.780 388 W N 0.025 121.147 121.300 -0.296 0.000 2.467 388 W HA 0.031 4.669 4.660 -0.037 0.000 0.275 388 W C 1.898 178.354 176.519 -0.106 0.000 1.239 388 W CA 1.915 59.162 57.345 -0.162 0.000 1.266 388 W CB -1.670 27.739 29.460 -0.084 0.000 1.112 388 W HN 0.146 nan 8.180 nan 0.000 0.576 389 T N -4.607 110.020 114.554 0.121 0.000 2.975 389 T HA 0.110 4.437 4.350 -0.037 0.000 0.261 389 T C -0.179 174.527 174.700 0.010 0.000 0.984 389 T CA -0.182 61.955 62.100 0.061 0.000 0.911 389 T CB 0.055 68.964 68.868 0.068 0.000 1.127 389 T HN -0.335 nan 8.240 nan 0.000 0.514 390 D N 2.722 123.109 120.400 -0.022 0.000 2.336 390 D HA 0.346 4.963 4.640 -0.037 0.000 0.249 390 D C 1.148 177.417 176.300 -0.051 0.000 1.213 390 D CA 0.103 54.078 54.000 -0.041 0.000 0.870 390 D CB 1.458 42.221 40.800 -0.063 0.000 1.076 390 D HN 0.384 nan 8.370 nan 0.000 0.483 391 S N 1.369 117.046 115.700 -0.038 0.000 2.548 391 S HA 0.003 4.450 4.470 -0.037 0.000 0.215 391 S C 0.546 175.108 174.600 -0.064 0.000 0.976 391 S CA -0.475 57.700 58.200 -0.041 0.000 0.908 391 S CB 0.157 63.345 63.200 -0.021 0.000 0.781 391 S HN 0.272 nan 8.310 nan 0.000 0.519 392 D N 3.107 123.470 120.400 -0.061 0.000 2.506 392 D HA 0.360 4.978 4.640 -0.037 0.000 0.234 392 D C 0.412 176.655 176.300 -0.095 0.000 1.143 392 D CA 0.608 54.569 54.000 -0.065 0.000 0.871 392 D CB 0.720 41.490 40.800 -0.049 0.000 1.190 392 D HN 0.496 nan 8.370 nan 0.000 0.459 393 A N 2.409 125.173 122.820 -0.093 0.000 2.462 393 A HA 0.177 4.475 4.320 -0.037 0.000 0.243 393 A C -0.067 177.464 177.584 -0.089 0.000 1.076 393 A CA -0.438 51.531 52.037 -0.113 0.000 0.773 393 A CB 0.166 19.113 19.000 -0.089 0.000 1.010 393 A HN 0.407 nan 8.150 nan 0.000 0.493 394 L N 1.714 122.870 121.223 -0.111 0.000 2.416 394 L HA 0.342 4.660 4.340 -0.037 0.000 0.272 394 L C 1.066 177.977 176.870 0.067 0.000 1.161 394 L CA 0.487 55.299 54.840 -0.048 0.000 0.845 394 L CB 0.365 42.363 42.059 -0.101 0.000 1.119 394 L HN 0.771 nan 8.230 nan 0.000 0.464 395 A N 4.272 127.115 122.820 0.039 0.000 2.454 395 A HA 0.337 4.635 4.320 -0.037 0.000 0.260 395 A C -0.238 177.367 177.584 0.035 0.000 1.106 395 A CA -0.435 51.621 52.037 0.032 0.000 0.780 395 A CB -0.194 18.799 19.000 -0.012 0.000 1.044 395 A HN 0.627 nan 8.150 nan 0.000 0.498 396 L N 3.887 125.100 121.223 -0.017 0.000 2.369 396 L HA 0.288 4.605 4.340 -0.037 0.000 0.279 396 L C 1.257 177.996 176.870 -0.217 0.000 1.108 396 L CA 1.067 55.723 54.840 -0.307 0.000 0.852 396 L CB 0.733 42.647 42.059 -0.242 0.000 1.169 396 L HN 0.713 nan 8.230 nan 0.000 0.452 397 S N 3.294 118.849 115.700 -0.241 0.000 2.427 397 S HA 0.491 4.939 4.470 -0.037 0.000 0.224 397 S C 0.636 175.212 174.600 -0.041 0.000 1.047 397 S CA 0.452 58.622 58.200 -0.051 0.000 0.953 397 S CB -0.128 63.144 63.200 0.121 0.000 0.824 397 S HN 1.042 nan 8.310 nan 0.000 0.502 398 G N -0.240 108.485 108.800 -0.126 0.000 2.466 398 G HA2 0.454 4.392 3.960 -0.037 0.000 0.291 398 G HA3 0.454 4.392 3.960 -0.037 0.000 0.291 398 G C -1.876 172.942 174.900 -0.137 0.000 1.460 398 G CA -0.511 44.538 45.100 -0.084 0.000 0.791 398 G HN 0.212 nan 8.290 nan 0.000 0.505 399 V N 1.871 121.738 119.914 -0.079 0.000 2.368 399 V HA 0.257 4.355 4.120 -0.037 0.000 0.266 399 V C 1.110 177.145 176.094 -0.100 0.000 1.045 399 V CA -0.035 62.218 62.300 -0.079 0.000 0.899 399 V CB 0.975 32.781 31.823 -0.028 0.000 1.006 399 V HN 0.782 nan 8.190 nan 0.000 0.470 400 M N 3.994 123.469 119.600 -0.210 0.000 2.394 400 M HA 0.173 4.631 4.480 -0.037 0.000 0.266 400 M C -0.079 176.157 176.300 -0.107 0.000 1.098 400 M CA 1.007 56.076 55.300 -0.385 0.000 1.149 400 M CB 0.560 32.677 32.600 -0.806 0.000 1.369 400 M HN 0.436 nan 8.290 nan 0.000 0.450 401 V N 0.925 120.806 119.914 -0.055 0.000 2.567 401 V HA 0.208 4.306 4.120 -0.037 0.000 0.298 401 V C -0.055 176.042 176.094 0.005 0.000 1.047 401 V CA -1.166 61.138 62.300 0.006 0.000 0.880 401 V CB 1.656 33.502 31.823 0.038 0.000 1.009 401 V HN 0.376 nan 8.190 nan 0.000 0.429 402 S N 4.589 120.290 115.700 0.002 0.000 2.576 402 S HA 0.149 4.597 4.470 -0.037 0.000 0.272 402 S C 1.249 175.859 174.600 0.017 0.000 1.352 402 S CA 0.073 58.276 58.200 0.005 0.000 1.021 402 S CB 0.634 63.831 63.200 -0.005 0.000 0.887 402 S HN 0.803 nan 8.310 nan 0.000 0.542 403 M N 1.018 120.629 119.600 0.019 0.000 2.255 403 M HA -0.130 4.328 4.480 -0.037 0.000 0.259 403 M C 1.338 177.653 176.300 0.025 0.000 1.071 403 M CA 1.829 57.143 55.300 0.023 0.000 1.074 403 M CB -0.743 31.869 32.600 0.019 0.000 1.384 403 M HN 0.847 nan 8.290 nan 0.000 0.415 404 E N 0.143 120.354 120.200 0.020 0.000 2.481 404 E HA 0.053 4.381 4.350 -0.037 0.000 0.195 404 E C -0.020 176.596 176.600 0.026 0.000 1.047 404 E CA 0.325 56.737 56.400 0.020 0.000 0.867 404 E CB 0.105 29.811 29.700 0.011 0.000 0.858 404 E HN 0.463 nan 8.360 nan 0.000 0.513 405 E N 0.805 121.025 120.200 0.032 0.000 2.222 405 E HA 0.273 4.601 4.350 -0.037 0.000 0.267 405 E C -2.439 174.207 176.600 0.077 0.000 0.963 405 E CA -2.531 53.894 56.400 0.042 0.000 0.837 405 E CB 1.197 30.914 29.700 0.029 0.000 1.183 405 E HN -0.082 nan 8.360 nan 0.000 0.403 406 P HA 0.192 nan 4.420 nan 0.000 0.281 406 P C -0.436 177.017 177.300 0.256 0.000 1.252 406 P CA -0.379 62.847 63.100 0.210 0.000 0.778 406 P CB 0.733 32.530 31.700 0.161 0.000 0.895 407 G N 2.815 111.812 108.800 0.327 0.000 2.744 407 G HA2 0.411 4.349 3.960 -0.037 0.000 0.309 407 G HA3 0.411 4.349 3.960 -0.037 0.000 0.309 407 G C -0.847 174.279 174.900 0.377 0.000 1.328 407 G CA -0.406 44.871 45.100 0.296 0.000 1.034 407 G HN 0.347 nan 8.290 nan 0.000 0.518 408 W N 0.966 122.328 121.300 0.103 0.000 2.055 408 W HA 0.500 5.139 4.660 -0.035 0.000 0.644 408 W C 0.346 177.058 176.519 0.321 0.000 1.508 408 W CA -0.813 56.630 57.345 0.163 0.000 0.956 408 W CB -0.629 28.871 29.460 0.067 0.000 3.478 408 W HN 0.310 nan 8.180 nan 0.000 0.744 409 Y N 1.649 122.203 120.300 0.424 0.000 2.757 409 Y HA 0.225 4.753 4.550 -0.037 0.000 0.344 409 Y C 0.780 176.882 175.900 0.336 0.000 1.263 409 Y CA -0.572 57.733 58.100 0.342 0.000 1.493 409 Y CB -0.450 38.230 38.460 0.367 0.000 1.342 409 Y HN 0.028 nan 8.280 nan 0.000 0.627 410 S N 2.620 118.577 115.700 0.427 0.000 2.588 410 S HA 0.899 5.347 4.470 -0.037 0.000 0.275 410 S C -1.197 173.620 174.600 0.362 0.000 1.130 410 S CA -0.935 57.440 58.200 0.291 0.000 0.855 410 S CB 2.288 65.586 63.200 0.164 0.000 1.116 410 S HN 0.518 nan 8.310 nan 0.000 0.472 411 F N -1.648 118.470 119.950 0.280 0.000 2.711 411 F HA 0.952 5.456 4.527 -0.038 0.000 0.313 411 F C -0.202 175.785 175.800 0.311 0.000 1.141 411 F CA -0.928 57.236 58.000 0.274 0.000 0.941 411 F CB 0.902 40.083 39.000 0.301 0.000 1.349 411 F HN 0.906 nan 8.300 nan 0.000 0.464 412 G N 0.188 109.296 108.800 0.512 0.000 2.473 412 G HA2 0.790 4.728 3.960 -0.037 0.000 0.321 412 G HA3 0.790 4.728 3.960 -0.037 0.000 0.321 412 G C -1.876 173.392 174.900 0.613 0.000 1.200 412 G CA -0.928 44.397 45.100 0.375 0.000 0.963 412 G HN 1.267 nan 8.290 nan 0.000 0.483 413 F N -1.877 118.225 119.950 0.254 0.000 2.858 413 F HA 0.750 5.257 4.527 -0.035 0.000 0.319 413 F C -1.271 174.627 175.800 0.163 0.000 1.166 413 F CA -1.313 56.837 58.000 0.250 0.000 0.899 413 F CB 1.354 40.569 39.000 0.359 0.000 1.332 413 F HN 0.457 nan 8.300 nan 0.000 0.461 414 E N 1.877 122.229 120.200 0.253 0.000 2.275 414 E HA 0.576 4.904 4.350 -0.037 0.000 0.270 414 E C -1.320 175.397 176.600 0.195 0.000 0.882 414 E CA -0.806 55.641 56.400 0.078 0.000 0.758 414 E CB 3.195 32.958 29.700 0.104 0.000 1.195 414 E HN 0.550 nan 8.360 nan 0.000 0.419 415 I N 1.949 122.574 120.570 0.091 0.000 2.428 415 I HA 0.284 4.432 4.170 -0.037 0.000 0.296 415 I C -0.082 176.075 176.117 0.066 0.000 0.985 415 I CA -0.962 60.417 61.300 0.131 0.000 1.260 415 I CB 0.930 38.994 38.000 0.106 0.000 1.389 415 I HN 0.112 nan 8.210 nan 0.000 0.484 416 K N 3.917 124.356 120.400 0.066 0.000 2.300 416 K HA 0.234 4.532 4.320 -0.037 0.000 0.264 416 K C -0.531 176.081 176.600 0.020 0.000 1.083 416 K CA -0.397 55.912 56.287 0.037 0.000 0.958 416 K CB 0.037 32.555 32.500 0.030 0.000 1.318 416 K HN 0.369 nan 8.250 nan 0.000 0.448 417 D N 1.291 121.697 120.400 0.010 0.000 2.393 417 D HA 0.072 4.690 4.640 -0.037 0.000 0.246 417 D C 0.898 177.200 176.300 0.003 0.000 1.275 417 D CA 0.030 54.031 54.000 0.002 0.000 0.979 417 D CB 0.964 41.759 40.800 -0.007 0.000 1.101 417 D HN 0.238 nan 8.370 nan 0.000 0.505 418 K N -0.209 120.191 120.400 0.001 0.000 2.074 418 K HA -0.148 4.150 4.320 -0.037 0.000 0.209 418 K C 0.955 177.556 176.600 0.002 0.000 1.048 418 K CA 1.449 57.737 56.287 0.001 0.000 0.926 418 K CB 0.097 32.596 32.500 -0.001 0.000 0.713 418 K HN 0.317 nan 8.250 nan 0.000 0.444 419 K N -1.138 119.263 120.400 0.002 0.000 2.520 419 K HA 0.118 4.416 4.320 -0.037 0.000 0.206 419 K C -0.387 176.215 176.600 0.004 0.000 1.122 419 K CA -0.104 56.184 56.287 0.002 0.000 1.045 419 K CB 1.116 33.615 32.500 -0.001 0.000 0.932 419 K HN 0.236 nan 8.250 nan 0.000 0.571 420 c N -1.312 117.290 118.600 0.005 0.000 3.321 420 c HA 0.569 5.116 4.570 -0.037 0.000 0.329 420 c C -1.795 172.299 174.090 0.006 0.000 1.394 420 c CA -1.240 55.093 56.329 0.006 0.000 1.291 420 c CB 1.486 43.998 42.510 0.005 0.000 1.606 420 c HN 0.020 nan 8.230 nan 0.000 0.463 421 D N 0.715 121.120 120.400 0.009 0.000 2.185 421 D HA 0.603 5.221 4.640 -0.037 0.000 0.247 421 D C -0.724 175.564 176.300 -0.019 0.000 1.027 421 D CA -0.204 53.801 54.000 0.009 0.000 0.861 421 D CB 2.091 42.910 40.800 0.031 0.000 1.202 421 D HN 0.544 nan 8.370 nan 0.000 0.453 422 V N 4.081 123.965 119.914 -0.049 0.000 2.313 422 V HA 0.298 4.396 4.120 -0.037 0.000 0.278 422 V C -2.147 173.822 176.094 -0.208 0.000 1.017 422 V CA -1.584 60.639 62.300 -0.129 0.000 0.823 422 V CB 1.396 33.132 31.823 -0.145 0.000 1.010 422 V HN 0.387 nan 8.190 nan 0.000 0.443 423 P HA 0.287 nan 4.420 nan 0.000 0.271 423 P C -0.727 176.265 177.300 -0.514 0.000 1.216 423 P CA -0.087 62.857 63.100 -0.260 0.000 0.771 423 P CB 1.010 32.653 31.700 -0.096 0.000 0.864 424 c N 3.813 122.103 118.600 -0.516 0.000 2.888 424 c HA 0.573 5.120 4.570 -0.037 0.000 0.308 424 c C -0.293 173.606 174.090 -0.318 0.000 1.213 424 c CA -0.520 55.428 56.329 -0.636 0.000 1.461 424 c CB 1.696 43.428 42.510 -1.298 0.000 1.934 424 c HN 0.454 nan 8.230 nan 0.000 0.474 425 I N 2.219 122.791 120.570 0.003 0.000 2.465 425 I HA 0.590 4.737 4.170 -0.037 0.000 0.291 425 I C 0.517 176.632 176.117 -0.004 0.000 1.014 425 I CA 0.300 61.618 61.300 0.030 0.000 1.093 425 I CB 1.425 39.477 38.000 0.088 0.000 1.267 425 I HN 0.892 nan 8.210 nan 0.000 0.431 426 G N 6.078 114.632 108.800 -0.410 0.000 2.454 426 G HA2 0.821 4.759 3.960 -0.037 0.000 0.329 426 G HA3 0.821 4.759 3.960 -0.037 0.000 0.329 426 G C -1.021 173.524 174.900 -0.592 0.000 1.177 426 G CA -0.453 44.275 45.100 -0.620 0.000 0.951 426 G HN 0.457 nan 8.290 nan 0.000 0.485 427 I N 0.444 120.957 120.570 -0.094 0.000 2.500 427 I HA 0.220 4.368 4.170 -0.037 0.000 0.286 427 I C -0.057 176.203 176.117 0.239 0.000 1.063 427 I CA -0.593 60.768 61.300 0.102 0.000 1.062 427 I CB 2.442 40.516 38.000 0.125 0.000 1.223 427 I HN 0.539 nan 8.210 nan 0.000 0.435 428 E N 7.493 127.905 120.200 0.353 0.000 2.366 428 E HA 0.258 4.586 4.350 -0.037 0.000 0.266 428 E C -0.992 175.707 176.600 0.165 0.000 1.015 428 E CA -0.028 56.549 56.400 0.294 0.000 0.906 428 E CB 0.692 30.602 29.700 0.350 0.000 0.979 428 E HN 0.522 nan 8.360 nan 0.000 0.443 429 M N 5.197 124.802 119.600 0.009 0.000 1.987 429 M HA 0.221 4.679 4.480 -0.037 0.000 0.298 429 M C -1.080 174.947 176.300 -0.455 0.000 0.892 429 M CA -0.732 54.502 55.300 -0.111 0.000 0.885 429 M CB 1.661 34.233 32.600 -0.047 0.000 1.469 429 M HN 0.200 nan 8.290 nan 0.000 0.389 430 V N 3.110 122.601 119.914 -0.705 0.000 2.530 430 V HA 0.111 4.209 4.120 -0.037 0.000 0.282 430 V C 0.430 175.953 176.094 -0.952 0.000 1.048 430 V CA -0.389 61.266 62.300 -1.074 0.000 0.997 430 V CB 0.500 31.139 31.823 -1.974 0.000 0.987 430 V HN 0.591 nan 8.190 nan 0.000 0.477 431 H N 3.274 122.001 119.070 -0.572 0.000 2.969 431 H HA 0.250 4.783 4.556 -0.038 0.000 0.269 431 H C -0.577 174.318 175.328 -0.720 0.000 1.223 431 H CA -0.459 55.261 56.048 -0.546 0.000 1.400 431 H CB 0.507 29.950 29.762 -0.532 0.000 1.500 431 H HN 0.582 nan 8.280 nan 0.000 0.486 432 D N 2.108 122.258 120.400 -0.418 0.000 2.349 432 D HA 0.247 4.864 4.640 -0.037 0.000 0.232 432 D C 0.818 177.030 176.300 -0.147 0.000 1.071 432 D CA -0.642 53.224 54.000 -0.223 0.000 0.832 432 D CB 1.025 41.850 40.800 0.043 0.000 1.086 432 D HN 0.699 nan 8.370 nan 0.000 0.504 433 G N 2.087 110.775 108.800 -0.187 0.000 3.969 433 G HA2 0.543 4.481 3.960 -0.037 0.000 0.291 433 G HA3 0.543 4.481 3.960 -0.037 0.000 0.291 433 G C 0.631 175.472 174.900 -0.099 0.000 1.016 433 G CA 0.090 45.090 45.100 -0.166 0.000 0.819 433 G HN 0.887 nan 8.290 nan 0.000 0.493 434 G N 1.027 109.804 108.800 -0.039 0.000 2.757 434 G HA2 -0.165 3.772 3.960 -0.037 0.000 0.638 434 G HA3 -0.165 3.772 3.960 -0.037 0.000 0.638 434 G C 0.710 175.575 174.900 -0.059 0.000 1.344 434 G CA -0.004 45.076 45.100 -0.034 0.000 0.855 434 G HN 0.818 nan 8.290 nan 0.000 0.537 435 K N -0.511 119.858 120.400 -0.051 0.000 2.525 435 K HA 0.184 4.482 4.320 -0.037 0.000 0.192 435 K C 1.067 177.660 176.600 -0.013 0.000 1.029 435 K CA 1.494 57.751 56.287 -0.050 0.000 1.029 435 K CB 0.288 32.762 32.500 -0.044 0.000 0.814 435 K HN 0.331 nan 8.250 nan 0.000 0.503 436 E N 1.011 121.206 120.200 -0.009 0.000 2.479 436 E HA 0.050 4.378 4.350 -0.037 0.000 0.193 436 E C 0.118 176.749 176.600 0.051 0.000 1.049 436 E CA 0.302 56.715 56.400 0.022 0.000 0.870 436 E CB 0.798 30.506 29.700 0.013 0.000 0.944 436 E HN 0.314 nan 8.360 nan 0.000 0.492 437 T N -0.766 113.792 114.554 0.007 0.000 2.647 437 T HA 0.337 4.665 4.350 -0.037 0.000 0.295 437 T C -1.212 173.411 174.700 -0.129 0.000 1.126 437 T CA -0.966 61.127 62.100 -0.012 0.000 1.040 437 T CB 0.580 69.362 68.868 -0.144 0.000 1.472 437 T HN 0.174 nan 8.240 nan 0.000 0.500 438 W N 1.781 122.803 121.300 -0.463 0.000 2.137 438 W HA 0.438 5.079 4.660 -0.032 0.000 0.344 438 W C -0.535 175.848 176.519 -0.228 0.000 1.286 438 W CA -0.391 56.625 57.345 -0.549 0.000 1.240 438 W CB -0.313 28.498 29.460 -1.080 0.000 1.141 438 W HN 0.620 nan 8.180 nan 0.000 0.579 439 H N 1.676 120.702 119.070 -0.073 0.000 2.970 439 H HA 0.332 4.866 4.556 -0.037 0.000 0.315 439 H C -1.147 174.186 175.328 0.008 0.000 0.992 439 H CA 0.047 55.999 56.048 -0.159 0.000 1.363 439 H CB 1.904 31.565 29.762 -0.168 0.000 1.532 439 H HN 0.530 nan 8.280 nan 0.000 0.514 440 S N 2.786 118.399 115.700 -0.145 0.000 3.121 440 S HA 0.900 5.348 4.470 -0.037 0.000 0.324 440 S C -1.600 172.934 174.600 -0.110 0.000 1.192 440 S CA 0.078 58.282 58.200 0.006 0.000 0.937 440 S CB 1.679 64.981 63.200 0.170 0.000 1.336 440 S HN 0.803 nan 8.310 nan 0.000 0.664 441 A N 0.066 122.947 122.820 0.102 0.000 2.589 441 A HA 0.830 5.127 4.320 -0.037 0.000 0.296 441 A C -0.540 177.136 177.584 0.153 0.000 1.062 441 A CA -0.043 51.935 52.037 -0.099 0.000 0.686 441 A CB 0.825 19.735 19.000 -0.150 0.000 1.282 441 A HN 1.332 nan 8.150 nan 0.000 0.404 442 A N 0.437 123.277 122.820 0.032 0.000 2.246 442 A HA 0.854 5.152 4.320 -0.037 0.000 0.291 442 A C 0.154 177.828 177.584 0.149 0.000 1.103 442 A CA -0.187 51.953 52.037 0.172 0.000 0.844 442 A CB 0.462 19.561 19.000 0.165 0.000 1.136 442 A HN 1.088 nan 8.150 nan 0.000 0.500 443 T N 0.860 115.524 114.554 0.182 0.000 2.906 443 T HA 0.593 4.921 4.350 -0.037 0.000 0.302 443 T C -0.365 174.411 174.700 0.127 0.000 1.002 443 T CA 0.163 62.382 62.100 0.199 0.000 0.988 443 T CB 1.167 70.180 68.868 0.241 0.000 0.972 443 T HN 1.088 nan 8.240 nan 0.000 0.447 444 A N 3.593 126.501 122.820 0.147 0.000 2.306 444 A HA 0.867 5.164 4.320 -0.037 0.000 0.314 444 A C -0.581 177.102 177.584 0.166 0.000 1.164 444 A CA -0.576 51.547 52.037 0.143 0.000 0.822 444 A CB 0.245 19.371 19.000 0.209 0.000 1.130 444 A HN 0.767 nan 8.150 nan 0.000 0.496 445 I N 1.578 122.206 120.570 0.097 0.000 2.436 445 I HA 0.373 4.521 4.170 -0.037 0.000 0.289 445 I C -1.212 174.886 176.117 -0.031 0.000 1.010 445 I CA 0.055 61.430 61.300 0.125 0.000 1.098 445 I CB 1.503 39.589 38.000 0.143 0.000 1.266 445 I HN 0.601 nan 8.210 nan 0.000 0.434 446 Y N 4.421 124.746 120.300 0.042 0.000 2.364 446 Y HA 0.651 5.180 4.550 -0.036 0.000 0.340 446 Y C -0.188 175.617 175.900 -0.158 0.000 0.975 446 Y CA -0.425 57.691 58.100 0.026 0.000 1.089 446 Y CB 1.858 40.406 38.460 0.147 0.000 1.192 446 Y HN 0.493 nan 8.280 nan 0.000 0.454 447 c N 3.013 121.436 118.600 -0.295 0.000 2.889 447 c HA 0.446 4.993 4.570 -0.037 0.000 0.307 447 c C -0.431 172.950 174.090 -1.182 0.000 1.251 447 c CA -1.227 54.622 56.329 -0.799 0.000 1.593 447 c CB 1.701 43.920 42.510 -0.485 0.000 2.104 447 c HN 0.757 nan 8.230 nan 0.000 0.476 448 L N 3.932 124.177 121.223 -1.631 0.000 2.500 448 L HA 0.426 4.743 4.340 -0.037 0.000 0.272 448 L C -0.037 176.563 176.870 -0.450 0.000 1.149 448 L CA 1.130 55.361 54.840 -1.015 0.000 0.897 448 L CB -0.187 41.443 42.059 -0.716 0.000 1.178 448 L HN 0.777 nan 8.230 nan 0.000 0.473 449 M N 4.802 124.250 119.600 -0.254 0.000 2.234 449 M HA 0.691 5.148 4.480 -0.037 0.000 0.267 449 M C 0.088 176.358 176.300 -0.050 0.000 1.022 449 M CA -0.088 55.132 55.300 -0.134 0.000 0.993 449 M CB 1.291 33.809 32.600 -0.136 0.000 1.836 449 M HN 0.743 nan 8.290 nan 0.000 0.479 450 G N 2.923 111.709 108.800 -0.024 0.000 2.598 450 G HA2 -0.145 3.793 3.960 -0.037 0.000 0.244 450 G HA3 -0.145 3.793 3.960 -0.037 0.000 0.244 450 G C -0.536 174.387 174.900 0.039 0.000 1.302 450 G CA -0.034 45.069 45.100 0.006 0.000 0.903 450 G HN 1.691 nan 8.290 nan 0.000 0.575 451 S N -0.982 114.744 115.700 0.044 0.000 2.726 451 S HA 1.044 5.492 4.470 -0.037 0.000 0.308 451 S C 0.867 175.509 174.600 0.070 0.000 1.115 451 S CA 0.684 58.925 58.200 0.067 0.000 0.965 451 S CB 1.713 64.943 63.200 0.051 0.000 1.145 451 S HN 3.032 nan 8.310 nan 0.000 0.532 452 G N 0.250 109.100 108.800 0.083 0.000 2.443 452 G HA2 0.111 4.049 3.960 -0.037 0.000 0.209 452 G HA3 0.111 4.049 3.960 -0.037 0.000 0.209 452 G C -1.487 173.475 174.900 0.103 0.000 1.176 452 G CA -0.140 45.006 45.100 0.076 0.000 1.074 452 G HN 1.213 nan 8.290 nan 0.000 0.577 453 Q N -0.151 119.705 119.800 0.093 0.000 2.348 453 Q HA 0.702 5.020 4.340 -0.037 0.000 0.271 453 Q C -0.080 175.993 176.000 0.121 0.000 1.067 453 Q CA -1.060 54.809 55.803 0.110 0.000 0.839 453 Q CB 2.511 31.299 28.738 0.084 0.000 1.354 453 Q HN 1.242 nan 8.270 nan 0.000 0.447 454 L N 2.044 123.355 121.223 0.146 0.000 2.559 454 L HA -0.120 4.198 4.340 -0.037 0.000 0.274 454 L C 0.069 177.035 176.870 0.160 0.000 1.205 454 L CA -0.052 54.890 54.840 0.170 0.000 0.907 454 L CB 0.283 42.444 42.059 0.169 0.000 1.153 454 L HN 0.613 nan 8.230 nan 0.000 0.490 455 L N 5.180 126.516 121.223 0.187 0.000 2.388 455 L HA 0.222 4.540 4.340 -0.037 0.000 0.209 455 L C -0.105 176.964 176.870 0.331 0.000 1.061 455 L CA 0.814 55.759 54.840 0.175 0.000 0.834 455 L CB -0.395 41.705 42.059 0.068 0.000 1.029 455 L HN 0.613 nan 8.230 nan 0.000 0.473 456 W N 1.208 122.588 121.300 0.133 0.000 2.936 456 W HA 0.319 4.956 4.660 -0.038 0.000 0.338 456 W C -0.267 176.380 176.519 0.212 0.000 1.121 456 W CA -1.679 55.743 57.345 0.130 0.000 1.209 456 W CB 1.149 30.659 29.460 0.084 0.000 1.420 456 W HN 0.061 nan 8.180 nan 0.000 0.516 457 D N 0.751 121.222 120.400 0.118 0.000 2.466 457 D HA 0.525 5.143 4.640 -0.037 0.000 0.262 457 D C -0.833 175.453 176.300 -0.022 0.000 1.177 457 D CA -0.261 53.783 54.000 0.074 0.000 1.035 457 D CB 1.650 42.437 40.800 -0.022 0.000 1.105 457 D HN 0.099 nan 8.370 nan 0.000 0.551 458 T N -0.134 114.451 114.554 0.051 0.000 2.848 458 T HA 0.471 4.799 4.350 -0.037 0.000 0.285 458 T C -0.115 174.576 174.700 -0.016 0.000 0.995 458 T CA -0.752 61.363 62.100 0.025 0.000 0.970 458 T CB 1.442 70.405 68.868 0.159 0.000 0.976 458 T HN 0.477 nan 8.240 nan 0.000 0.441 459 V N 0.713 120.592 119.914 -0.057 0.000 2.919 459 V HA 0.734 4.832 4.120 -0.037 0.000 0.316 459 V C 1.192 177.285 176.094 -0.001 0.000 1.077 459 V CA -0.432 61.848 62.300 -0.034 0.000 0.977 459 V CB 1.381 33.163 31.823 -0.068 0.000 1.039 459 V HN 0.934 nan 8.190 nan 0.000 0.441 460 T N -1.554 113.020 114.554 0.033 0.000 2.978 460 T HA 0.278 4.605 4.350 -0.037 0.000 0.262 460 T C 1.669 176.398 174.700 0.048 0.000 1.063 460 T CA 1.480 63.629 62.100 0.082 0.000 1.140 460 T CB -0.199 68.790 68.868 0.203 0.000 0.886 460 T HN 2.517 nan 8.240 nan 0.000 0.470 461 G N 0.629 109.441 108.800 0.021 0.000 2.179 461 G HA2 -0.229 3.709 3.960 -0.037 0.000 0.260 461 G HA3 -0.229 3.709 3.960 -0.037 0.000 0.260 461 G C 0.104 174.996 174.900 -0.013 0.000 0.977 461 G CA 0.093 45.186 45.100 -0.012 0.000 0.641 461 G HN 0.772 nan 8.290 nan 0.000 0.533 462 V N 1.560 121.488 119.914 0.023 0.000 2.465 462 V HA 0.524 4.622 4.120 -0.037 0.000 0.279 462 V C -0.003 176.101 176.094 0.017 0.000 1.045 462 V CA -0.297 62.001 62.300 -0.003 0.000 0.938 462 V CB 1.791 33.573 31.823 -0.069 0.000 0.986 462 V HN 0.365 nan 8.190 nan 0.000 0.467 463 D N 4.590 124.998 120.400 0.013 0.000 2.349 463 D HA 0.327 4.944 4.640 -0.037 0.000 0.232 463 D C 0.647 176.979 176.300 0.053 0.000 1.071 463 D CA -0.441 53.571 54.000 0.021 0.000 0.832 463 D CB 1.629 42.438 40.800 0.016 0.000 1.086 463 D HN 0.467 nan 8.370 nan 0.000 0.504 464 M N 2.609 122.221 119.600 0.020 0.000 2.619 464 M HA 0.036 4.493 4.480 -0.037 0.000 0.251 464 M C 1.593 177.949 176.300 0.093 0.000 1.106 464 M CA 0.271 55.588 55.300 0.028 0.000 1.086 464 M CB 0.244 32.690 32.600 -0.255 0.000 1.465 464 M HN 0.482 nan 8.290 nan 0.000 0.506 465 A N 0.399 123.258 122.820 0.065 0.000 2.123 465 A HA 0.192 4.489 4.320 -0.037 0.000 0.214 465 A C 1.193 178.837 177.584 0.100 0.000 1.152 465 A CA 0.304 52.383 52.037 0.071 0.000 0.728 465 A CB -0.082 18.941 19.000 0.037 0.000 0.814 465 A HN 0.339 nan 8.150 nan 0.000 0.464 466 L N 0.000 121.286 121.223 0.105 0.000 2.949 466 L HA 0.000 4.318 4.340 -0.037 0.000 0.249 466 L CA 0.000 54.888 54.840 0.080 0.000 0.813 466 L CB 0.000 42.088 42.059 0.049 0.000 0.961 466 L HN 0.000 nan 8.230 nan 0.000 0.502