REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3k38_1_J DATA FIRST_RESID 78 DATA SEQUENCE PEWTYPRLSc PGSTFQKALL ISPHRFGETK GNSAPLIIRE PFIAcGPKEc DATA SEQUENCE KHFALTHYAA QPGGYYNGTR GDRNKLRHLI SVKLGKIPTV ENSIFHMAAW DATA SEQUENCE SGSAcHDGKE WTYIGVDGPE NNALLKIKYG EAYTDTYHSY ANNILRTQES DATA SEQUENCE AcNcIGGNcY LMITDGSASG ISECRFLKIR EGRIIKEIFP TGRVKHTEEc DATA SEQUENCE TcGFASNKTI EcAcRDNSYT AKRPFVKLNV ETDTAEIRLM cTETYLDTPR DATA SEQUENCE PDDGSITGPc ESNGDKGSGG IKGGFVHQRM ASKIGRWYSR TMSKTKRMGM DATA SEQUENCE GLYVKYDGDP WTDSDALALS GVMVSMEEPG WYSFGFEIKD KKcDVPcIGI DATA SEQUENCE EMVHDGGKET WHSAATAIYc LMGSGQLLWD TVTGVDMAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 78 P HA 0.000 nan 4.420 nan 0.000 0.216 78 P C 0.000 177.186 177.300 -0.190 0.000 1.155 78 P CA 0.000 63.036 63.100 -0.106 0.000 0.800 78 P CB 0.000 31.651 31.700 -0.082 0.000 0.726 79 E N -0.069 120.031 120.200 -0.167 0.000 2.355 79 E HA 0.597 4.947 4.350 0.001 0.000 0.261 79 E C -1.001 175.493 176.600 -0.177 0.000 0.943 79 E CA -0.539 55.716 56.400 -0.242 0.000 0.806 79 E CB 0.798 30.440 29.700 -0.097 0.000 1.286 79 E HN 0.417 nan 8.360 nan 0.000 0.424 80 W N 0.923 122.193 121.300 -0.049 0.000 2.170 80 W HA 0.176 4.837 4.660 0.001 0.000 0.342 80 W C 0.474 176.836 176.519 -0.261 0.000 1.294 80 W CA -0.388 56.848 57.345 -0.182 0.000 1.246 80 W CB 0.483 29.776 29.460 -0.279 0.000 1.156 80 W HN 0.323 nan 8.180 nan 0.000 0.572 81 T N -0.061 114.469 114.554 -0.040 0.000 2.928 81 T HA 0.578 4.929 4.350 0.001 0.000 0.284 81 T C -1.138 173.311 174.700 -0.418 0.000 1.008 81 T CA -0.679 61.351 62.100 -0.117 0.000 1.057 81 T CB 1.078 69.941 68.868 -0.010 0.000 1.018 81 T HN 0.298 nan 8.240 nan 0.000 0.493 82 Y N 0.488 120.749 120.300 -0.065 0.000 2.545 82 Y HA 0.528 5.078 4.550 0.001 0.000 0.348 82 Y C -2.309 173.447 175.900 -0.240 0.000 1.002 82 Y CA -2.715 55.266 58.100 -0.198 0.000 1.039 82 Y CB 1.739 40.114 38.460 -0.141 0.000 1.271 82 Y HN 0.534 nan 8.280 nan 0.000 0.467 83 P HA 0.201 nan 4.420 nan 0.000 0.268 83 P C -0.937 176.324 177.300 -0.066 0.000 1.205 83 P CA -0.030 62.949 63.100 -0.202 0.000 0.771 83 P CB 1.165 32.648 31.700 -0.361 0.000 0.858 84 R N 1.209 121.697 120.500 -0.019 0.000 2.923 84 R HA 0.551 4.892 4.340 0.001 0.000 0.252 84 R C -0.250 176.055 176.300 0.007 0.000 1.130 84 R CA -1.288 54.810 56.100 -0.004 0.000 1.043 84 R CB 0.086 30.390 30.300 0.007 0.000 1.205 84 R HN 0.234 nan 8.270 nan 0.000 0.495 85 L N 1.027 122.256 121.223 0.010 0.000 2.559 85 L HA 0.009 4.350 4.340 0.001 0.000 0.282 85 L C 0.032 176.919 176.870 0.029 0.000 1.232 85 L CA 0.970 55.824 54.840 0.024 0.000 0.885 85 L CB 0.372 42.443 42.059 0.020 0.000 1.131 85 L HN 0.577 nan 8.230 nan 0.000 0.498 86 S N 1.290 117.019 115.700 0.048 0.000 2.572 86 S HA 0.125 4.595 4.470 0.001 0.000 0.279 86 S C 0.078 174.693 174.600 0.025 0.000 1.341 86 S CA -0.940 57.285 58.200 0.042 0.000 1.043 86 S CB 0.306 63.551 63.200 0.076 0.000 0.887 86 S HN 0.690 nan 8.310 nan 0.000 0.516 87 c N 3.712 122.311 118.600 -0.001 0.000 2.703 87 c HA 0.207 4.777 4.570 0.001 0.000 0.411 87 c C -1.704 172.386 174.090 -0.001 0.000 1.290 87 c CA -1.069 55.254 56.329 -0.011 0.000 2.054 87 c CB -1.149 41.339 42.510 -0.037 0.000 2.732 87 c HN 0.619 nan 8.230 nan 0.000 0.650 88 P HA 0.419 nan 4.420 nan 0.000 0.266 88 P C 0.086 177.390 177.300 0.007 0.000 1.195 88 P CA 1.137 64.245 63.100 0.014 0.000 0.768 88 P CB 0.260 31.963 31.700 0.006 0.000 0.838 89 G N 0.106 108.930 108.800 0.040 0.000 2.358 89 G HA2 0.359 4.319 3.960 0.001 0.000 0.301 89 G HA3 0.359 4.319 3.960 0.001 0.000 0.301 89 G C -0.267 174.715 174.900 0.137 0.000 1.539 89 G CA -0.054 45.073 45.100 0.045 0.000 0.893 89 G HN 0.438 nan 8.290 nan 0.000 0.636 90 S N -1.760 114.044 115.700 0.173 0.000 2.787 90 S HA 0.584 5.054 4.470 0.001 0.000 0.255 90 S C 0.383 175.249 174.600 0.444 0.000 1.051 90 S CA 0.807 59.194 58.200 0.312 0.000 1.124 90 S CB 1.064 64.382 63.200 0.197 0.000 1.104 90 S HN 1.465 nan 8.310 nan 0.000 0.623 91 T N 1.143 115.873 114.554 0.293 0.000 2.923 91 T HA 0.656 5.007 4.350 0.001 0.000 0.311 91 T C -1.836 172.957 174.700 0.155 0.000 1.183 91 T CA -0.431 61.853 62.100 0.306 0.000 1.020 91 T CB 0.756 69.763 68.868 0.231 0.000 1.165 91 T HN 0.088 nan 8.240 nan 0.000 0.482 92 F N 3.073 122.899 119.950 -0.206 0.000 2.371 92 F HA 0.619 5.146 4.527 0.001 0.000 0.329 92 F C 0.931 176.756 175.800 0.041 0.000 1.107 92 F CA -0.414 57.478 58.000 -0.180 0.000 1.137 92 F CB 1.231 40.093 39.000 -0.232 0.000 1.214 92 F HN 0.384 nan 8.300 nan 0.000 0.536 93 Q N 0.741 120.661 119.800 0.199 0.000 2.495 93 Q HA 0.236 4.577 4.340 0.001 0.000 0.287 93 Q C -0.984 175.027 176.000 0.019 0.000 1.078 93 Q CA -1.243 54.673 55.803 0.189 0.000 0.793 93 Q CB 2.530 31.300 28.738 0.053 0.000 1.459 93 Q HN 0.509 nan 8.270 nan 0.000 0.422 94 K N 0.600 120.892 120.400 -0.180 0.000 2.419 94 K HA 0.200 4.520 4.320 0.001 0.000 0.282 94 K C 0.199 176.581 176.600 -0.363 0.000 1.056 94 K CA 0.428 56.261 56.287 -0.757 0.000 1.035 94 K CB 0.336 32.653 32.500 -0.305 0.000 0.921 94 K HN 0.701 nan 8.250 nan 0.000 0.472 95 A N 4.843 127.434 122.820 -0.382 0.000 1.944 95 A HA 0.208 4.528 4.320 0.001 0.000 0.209 95 A C -0.122 177.398 177.584 -0.106 0.000 1.328 95 A CA 0.273 52.206 52.037 -0.173 0.000 0.693 95 A CB 0.177 19.102 19.000 -0.125 0.000 0.994 95 A HN 0.611 nan 8.150 nan 0.000 0.485 96 L N -1.245 119.919 121.223 -0.098 0.000 2.545 96 L HA 0.686 5.027 4.340 0.001 0.000 0.258 96 L C -1.899 174.960 176.870 -0.019 0.000 0.942 96 L CA -0.563 54.257 54.840 -0.033 0.000 0.855 96 L CB 2.091 44.147 42.059 -0.005 0.000 1.374 96 L HN 0.255 nan 8.230 nan 0.000 0.411 97 L N 5.237 126.466 121.223 0.009 0.000 2.322 97 L HA 0.670 5.011 4.340 0.001 0.000 0.281 97 L C -1.239 175.661 176.870 0.050 0.000 1.014 97 L CA -0.240 54.621 54.840 0.035 0.000 0.815 97 L CB 1.436 43.520 42.059 0.042 0.000 1.247 97 L HN 0.484 nan 8.230 nan 0.000 0.421 98 I N 4.369 124.974 120.570 0.059 0.000 2.347 98 I HA 0.251 4.422 4.170 0.001 0.000 0.283 98 I C 0.115 176.318 176.117 0.143 0.000 1.058 98 I CA -0.019 61.339 61.300 0.097 0.000 1.202 98 I CB 0.727 38.777 38.000 0.084 0.000 1.386 98 I HN 0.653 nan 8.210 nan 0.000 0.475 99 S N 8.417 124.192 115.700 0.126 0.000 2.328 99 S HA 0.417 4.887 4.470 0.001 0.000 0.204 99 S C -1.527 173.110 174.600 0.062 0.000 1.475 99 S CA -1.297 56.978 58.200 0.124 0.000 1.148 99 S CB 0.610 63.849 63.200 0.065 0.000 1.077 99 S HN 0.285 nan 8.310 nan 0.000 0.479 100 P HA -0.080 nan 4.420 nan 0.000 0.218 100 P C 0.848 178.018 177.300 -0.217 0.000 1.149 100 P CA 1.039 64.130 63.100 -0.014 0.000 0.817 100 P CB -0.019 31.591 31.700 -0.151 0.000 0.785 101 H N -1.144 117.877 119.070 -0.083 0.000 2.556 101 H HA 0.161 4.718 4.556 0.001 0.000 0.268 101 H C 1.646 176.785 175.328 -0.315 0.000 0.996 101 H CA 0.367 56.267 56.048 -0.247 0.000 1.157 101 H CB 0.012 29.566 29.762 -0.347 0.000 1.355 101 H HN 0.039 nan 8.280 nan 0.000 0.597 102 R N 0.408 120.675 120.500 -0.389 0.000 2.293 102 R HA -0.073 4.268 4.340 0.001 0.000 0.219 102 R C 0.495 176.318 176.300 -0.795 0.000 1.091 102 R CA 0.624 56.335 56.100 -0.648 0.000 1.004 102 R CB -0.198 29.555 30.300 -0.910 0.000 0.865 102 R HN 0.311 nan 8.270 nan 0.000 0.469 103 F N -2.296 117.604 119.950 -0.083 0.000 2.706 103 F HA 0.321 4.848 4.527 0.001 0.000 0.313 103 F C 1.791 177.517 175.800 -0.124 0.000 1.096 103 F CA -0.335 57.610 58.000 -0.093 0.000 1.219 103 F CB 0.079 39.022 39.000 -0.095 0.000 1.051 103 F HN -0.119 nan 8.300 nan 0.000 0.568 104 G N 0.122 108.875 108.800 -0.079 0.000 3.262 104 G HA2 0.087 4.047 3.960 0.001 0.000 0.228 104 G HA3 0.087 4.047 3.960 0.001 0.000 0.228 104 G C 0.142 174.977 174.900 -0.109 0.000 1.197 104 G CA -0.214 44.801 45.100 -0.142 0.000 0.819 104 G HN 0.191 nan 8.290 nan 0.000 0.531 105 E N -0.254 119.920 120.200 -0.043 0.000 2.415 105 E HA 0.216 4.567 4.350 0.001 0.000 0.262 105 E C 1.376 177.978 176.600 0.004 0.000 1.038 105 E CA 0.139 56.533 56.400 -0.009 0.000 0.921 105 E CB 0.581 30.286 29.700 0.009 0.000 0.950 105 E HN -0.016 nan 8.360 nan 0.000 0.438 106 T N 2.209 116.776 114.554 0.022 0.000 2.759 106 T HA -0.149 4.202 4.350 0.001 0.000 0.269 106 T C 1.234 175.945 174.700 0.017 0.000 1.042 106 T CA 1.031 63.146 62.100 0.025 0.000 1.140 106 T CB 0.009 68.900 68.868 0.038 0.000 0.864 106 T HN 0.282 nan 8.240 nan 0.000 0.455 107 K N 0.945 121.356 120.400 0.020 0.000 2.365 107 K HA 0.130 4.450 4.320 0.001 0.000 0.199 107 K C 1.390 178.001 176.600 0.019 0.000 1.045 107 K CA 0.172 56.470 56.287 0.018 0.000 0.962 107 K CB -0.301 32.211 32.500 0.020 0.000 0.759 107 K HN 0.411 nan 8.250 nan 0.000 0.469 108 G N 0.701 109.515 108.800 0.022 0.000 2.583 108 G HA2 0.142 4.103 3.960 0.001 0.000 0.280 108 G HA3 0.142 4.103 3.960 0.001 0.000 0.280 108 G C 0.116 175.025 174.900 0.015 0.000 1.376 108 G CA -0.442 44.675 45.100 0.029 0.000 1.043 108 G HN 0.081 nan 8.290 nan 0.000 0.538 109 N N -0.539 118.167 118.700 0.010 0.000 2.377 109 N HA 0.231 4.972 4.740 0.001 0.000 0.259 109 N C -0.427 175.070 175.510 -0.021 0.000 1.332 109 N CA -0.161 52.884 53.050 -0.008 0.000 0.877 109 N CB 1.214 39.691 38.487 -0.015 0.000 1.299 109 N HN 0.242 nan 8.380 nan 0.000 0.501 110 S N -0.109 115.586 115.700 -0.009 0.000 2.739 110 S HA 0.767 5.237 4.470 0.001 0.000 0.306 110 S C 0.082 174.664 174.600 -0.030 0.000 1.115 110 S CA -0.651 57.533 58.200 -0.027 0.000 0.985 110 S CB 2.269 65.464 63.200 -0.009 0.000 1.133 110 S HN 0.201 nan 8.310 nan 0.000 0.541 111 A N 2.294 125.086 122.820 -0.047 0.000 3.253 111 A HA 0.465 4.786 4.320 0.001 0.000 0.290 111 A C -2.833 174.703 177.584 -0.079 0.000 0.950 111 A CA -1.373 50.636 52.037 -0.047 0.000 0.986 111 A CB -0.108 18.877 19.000 -0.025 0.000 1.104 111 A HN 0.469 nan 8.150 nan 0.000 0.481 112 P HA 0.083 nan 4.420 nan 0.000 0.263 112 P C 0.001 177.184 177.300 -0.195 0.000 1.195 112 P CA 0.512 63.464 63.100 -0.247 0.000 0.762 112 P CB 0.730 32.111 31.700 -0.532 0.000 0.799 113 L N 4.130 125.280 121.223 -0.121 0.000 2.461 113 L HA 0.158 4.498 4.340 0.001 0.000 0.272 113 L C 1.169 178.097 176.870 0.096 0.000 1.197 113 L CA -0.362 54.467 54.840 -0.018 0.000 0.836 113 L CB 0.023 42.037 42.059 -0.075 0.000 1.105 113 L HN 0.284 nan 8.230 nan 0.000 0.477 114 I N 4.340 125.031 120.570 0.202 0.000 2.379 114 I HA 0.168 4.338 4.170 0.001 0.000 0.290 114 I C 0.012 176.277 176.117 0.248 0.000 1.063 114 I CA 0.004 61.489 61.300 0.309 0.000 1.351 114 I CB 0.518 38.725 38.000 0.344 0.000 1.410 114 I HN 0.420 nan 8.210 nan 0.000 0.505 115 I N 4.740 125.444 120.570 0.223 0.000 3.174 115 I HA 0.752 4.922 4.170 0.001 0.000 0.313 115 I C -0.509 175.676 176.117 0.112 0.000 1.155 115 I CA -0.740 60.632 61.300 0.119 0.000 0.977 115 I CB 1.991 40.006 38.000 0.026 0.000 1.248 115 I HN 0.422 nan 8.210 nan 0.000 0.453 116 R N 0.104 120.645 120.500 0.068 0.000 2.762 116 R HA 0.392 4.733 4.340 0.001 0.000 0.271 116 R C -1.132 175.208 176.300 0.067 0.000 1.038 116 R CA -0.976 55.149 56.100 0.041 0.000 0.906 116 R CB 1.473 31.807 30.300 0.057 0.000 1.259 116 R HN 0.778 nan 8.270 nan 0.000 0.457 117 E N 0.327 120.567 120.200 0.066 0.000 2.228 117 E HA -0.155 4.196 4.350 0.001 0.000 0.213 117 E C -2.474 174.273 176.600 0.243 0.000 1.282 117 E CA 0.490 57.003 56.400 0.189 0.000 0.707 117 E CB -1.099 28.738 29.700 0.230 0.000 1.150 117 E HN 0.237 nan 8.360 nan 0.000 0.362 118 P HA 0.309 nan 4.420 nan 0.000 0.274 118 P C -0.272 177.000 177.300 -0.047 0.000 1.237 118 P CA -0.121 63.051 63.100 0.119 0.000 0.793 118 P CB 0.499 32.363 31.700 0.273 0.000 0.977 119 F N -0.861 118.854 119.950 -0.393 0.000 2.741 119 F HA 0.715 5.243 4.527 0.001 0.000 0.313 119 F C -1.650 173.938 175.800 -0.354 0.000 1.153 119 F CA -1.338 56.030 58.000 -1.053 0.000 0.931 119 F CB 0.872 39.452 39.000 -0.701 0.000 1.335 119 F HN 0.048 nan 8.300 nan 0.000 0.460 120 I N 1.799 122.252 120.570 -0.195 0.000 2.608 120 I HA 0.819 4.989 4.170 0.001 0.000 0.295 120 I C -0.751 175.474 176.117 0.179 0.000 1.049 120 I CA -1.144 60.092 61.300 -0.107 0.000 1.063 120 I CB 2.070 39.658 38.000 -0.688 0.000 1.248 120 I HN 0.990 nan 8.210 nan 0.000 0.424 121 A N 4.412 127.458 122.820 0.377 0.000 2.449 121 A HA 0.818 5.138 4.320 0.001 0.000 0.302 121 A C -1.357 176.587 177.584 0.600 0.000 1.048 121 A CA -0.425 51.937 52.037 0.542 0.000 0.708 121 A CB 1.508 20.904 19.000 0.659 0.000 1.274 121 A HN 0.755 nan 8.150 nan 0.000 0.410 122 c N 1.103 119.977 118.600 0.458 0.000 2.507 122 c HA 0.893 5.464 4.570 0.001 0.000 0.319 122 c C 1.095 175.242 174.090 0.095 0.000 1.208 122 c CA -0.097 56.438 56.329 0.343 0.000 1.619 122 c CB 1.207 43.890 42.510 0.287 0.000 2.230 122 c HN 1.192 nan 8.230 nan 0.000 0.492 123 G N 1.868 110.600 108.800 -0.113 0.000 2.795 123 G HA2 0.593 4.553 3.960 0.001 0.000 0.267 123 G HA3 0.593 4.553 3.960 0.001 0.000 0.267 123 G C -1.692 173.064 174.900 -0.240 0.000 1.362 123 G CA -0.570 44.234 45.100 -0.492 0.000 1.048 123 G HN 0.441 nan 8.290 nan 0.000 0.547 124 P HA -0.007 nan 4.420 nan 0.000 0.226 124 P C 0.750 178.008 177.300 -0.069 0.000 1.153 124 P CA 1.299 64.331 63.100 -0.114 0.000 0.777 124 P CB 0.216 31.859 31.700 -0.095 0.000 0.794 125 K N -2.150 118.202 120.400 -0.079 0.000 2.464 125 K HA 0.301 4.622 4.320 0.001 0.000 0.206 125 K C 0.743 177.358 176.600 0.026 0.000 1.186 125 K CA -0.254 56.023 56.287 -0.016 0.000 0.990 125 K CB 0.939 33.435 32.500 -0.008 0.000 1.003 125 K HN -0.082 nan 8.250 nan 0.000 0.562 126 E N 0.539 120.772 120.200 0.055 0.000 2.356 126 E HA 0.360 4.710 4.350 0.001 0.000 0.275 126 E C -1.530 175.189 176.600 0.198 0.000 0.904 126 E CA -1.008 55.465 56.400 0.122 0.000 0.757 126 E CB 2.343 32.141 29.700 0.163 0.000 1.232 126 E HN 0.219 nan 8.360 nan 0.000 0.442 127 c N 2.940 121.637 118.600 0.162 0.000 2.351 127 c HA 0.487 5.058 4.570 0.001 0.000 0.326 127 c C -0.202 173.931 174.090 0.072 0.000 1.272 127 c CA -0.756 55.689 56.329 0.193 0.000 1.650 127 c CB 0.442 43.045 42.510 0.154 0.000 2.257 127 c HN 0.544 nan 8.230 nan 0.000 0.505 128 K N 1.601 122.018 120.400 0.028 0.000 2.185 128 K HA 0.267 4.588 4.320 0.001 0.000 0.269 128 K C -0.232 176.164 176.600 -0.340 0.000 0.987 128 K CA -0.235 55.841 56.287 -0.352 0.000 0.865 128 K CB 0.810 32.781 32.500 -0.882 0.000 1.090 128 K HN 0.814 nan 8.250 nan 0.000 0.450 129 H N 4.563 123.338 119.070 -0.492 0.000 2.761 129 H HA 0.163 4.719 4.556 0.001 0.000 0.284 129 H C -0.931 174.034 175.328 -0.604 0.000 1.105 129 H CA -0.653 55.151 56.048 -0.406 0.000 1.352 129 H CB 0.217 29.834 29.762 -0.241 0.000 1.423 129 H HN 0.357 nan 8.280 nan 0.000 0.464 130 F N 3.019 122.629 119.950 -0.567 0.000 2.378 130 F HA 0.588 5.116 4.527 0.001 0.000 0.325 130 F C 0.448 175.829 175.800 -0.698 0.000 1.097 130 F CA -0.150 57.386 58.000 -0.772 0.000 1.079 130 F CB 1.649 39.846 39.000 -1.338 0.000 1.240 130 F HN 0.604 nan 8.300 nan 0.000 0.519 131 A N 1.219 123.875 122.820 -0.274 0.000 2.599 131 A HA 0.735 5.056 4.320 0.001 0.000 0.290 131 A C -1.909 175.643 177.584 -0.054 0.000 1.101 131 A CA -0.833 51.113 52.037 -0.151 0.000 0.674 131 A CB 1.105 19.982 19.000 -0.205 0.000 1.277 131 A HN 0.661 nan 8.150 nan 0.000 0.419 132 L N 1.427 122.654 121.223 0.006 0.000 2.257 132 L HA 0.522 4.863 4.340 0.001 0.000 0.290 132 L C 0.480 177.316 176.870 -0.057 0.000 1.044 132 L CA -0.356 54.484 54.840 -0.001 0.000 0.810 132 L CB 1.505 43.598 42.059 0.056 0.000 1.193 132 L HN 0.771 nan 8.230 nan 0.000 0.425 133 T N 0.629 115.132 114.554 -0.085 0.000 2.907 133 T HA 0.218 4.569 4.350 0.001 0.000 0.284 133 T C 0.815 175.511 174.700 -0.008 0.000 1.004 133 T CA -0.410 61.658 62.100 -0.053 0.000 1.063 133 T CB 0.561 69.340 68.868 -0.148 0.000 0.992 133 T HN 0.507 nan 8.240 nan 0.000 0.483 134 H N 3.592 122.778 119.070 0.192 0.000 2.566 134 H HA 0.052 4.608 4.556 0.001 0.000 0.280 134 H C -0.180 175.340 175.328 0.320 0.000 1.042 134 H CA 0.131 56.330 56.048 0.252 0.000 1.168 134 H CB -0.405 29.496 29.762 0.232 0.000 1.340 134 H HN 0.802 nan 8.280 nan 0.000 0.597 135 Y N -0.232 120.214 120.300 0.243 0.000 3.389 135 Y HA -0.228 4.322 4.550 0.001 0.000 0.213 135 Y C -0.103 175.890 175.900 0.156 0.000 1.272 135 Y CA 0.336 58.562 58.100 0.209 0.000 1.444 135 Y CB -1.384 37.149 38.460 0.123 0.000 1.445 135 Y HN 0.432 nan 8.280 nan 0.000 0.583 136 A N -0.200 122.814 122.820 0.323 0.000 2.574 136 A HA 0.976 5.296 4.320 0.001 0.000 0.297 136 A C -0.904 176.839 177.584 0.265 0.000 1.062 136 A CA -0.181 52.052 52.037 0.327 0.000 0.686 136 A CB 1.112 20.349 19.000 0.395 0.000 1.285 136 A HN 1.168 nan 8.150 nan 0.000 0.403 137 A N 0.555 123.521 122.820 0.244 0.000 2.350 137 A HA 0.831 5.151 4.320 0.001 0.000 0.318 137 A C -0.489 177.196 177.584 0.169 0.000 1.132 137 A CA -0.580 51.549 52.037 0.154 0.000 0.811 137 A CB 1.418 20.473 19.000 0.091 0.000 1.313 137 A HN 0.883 nan 8.150 nan 0.000 0.454 138 Q N 1.177 120.992 119.800 0.025 0.000 2.322 138 Q HA 0.461 4.801 4.340 0.001 0.000 0.265 138 Q C -2.638 173.310 176.000 -0.087 0.000 0.985 138 Q CA -2.228 53.524 55.803 -0.084 0.000 0.849 138 Q CB 2.222 30.663 28.738 -0.495 0.000 1.274 138 Q HN 0.558 nan 8.270 nan 0.000 0.449 139 P HA 0.357 nan 4.420 nan 0.000 0.274 139 P C -0.504 176.833 177.300 0.061 0.000 1.237 139 P CA 0.159 63.298 63.100 0.065 0.000 0.793 139 P CB 1.383 33.104 31.700 0.036 0.000 0.977 140 G N -0.853 107.941 108.800 -0.011 0.000 2.428 140 G HA2 0.475 4.436 3.960 0.001 0.000 0.304 140 G HA3 0.475 4.436 3.960 0.001 0.000 0.304 140 G C -0.335 174.235 174.900 -0.550 0.000 1.303 140 G CA -0.116 44.891 45.100 -0.155 0.000 0.825 140 G HN 0.494 nan 8.290 nan 0.000 0.484 141 G N -1.505 106.967 108.800 -0.547 0.000 3.596 141 G HA2 0.378 4.338 3.960 0.001 0.000 0.274 141 G HA3 0.378 4.338 3.960 0.001 0.000 0.274 141 G C -0.229 174.221 174.900 -0.749 0.000 1.007 141 G CA 0.117 44.792 45.100 -0.709 0.000 0.825 141 G HN 0.344 nan 8.290 nan 0.000 0.508 142 Y N 0.521 120.721 120.300 -0.167 0.000 2.774 142 Y HA 0.358 4.909 4.550 0.001 0.000 0.305 142 Y C 1.141 177.143 175.900 0.171 0.000 1.067 142 Y CA -1.430 56.679 58.100 0.015 0.000 1.304 142 Y CB -0.014 38.492 38.460 0.078 0.000 1.209 142 Y HN 0.118 nan 8.280 nan 0.000 0.543 143 Y N -0.786 119.611 120.300 0.162 0.000 2.220 143 Y HA -0.114 4.437 4.550 0.001 0.000 0.291 143 Y C 1.299 177.261 175.900 0.102 0.000 1.129 143 Y CA -0.184 58.014 58.100 0.163 0.000 1.161 143 Y CB -0.698 37.871 38.460 0.182 0.000 0.997 143 Y HN 0.175 nan 8.280 nan 0.000 0.522 144 N N 0.512 119.352 118.700 0.234 0.000 2.359 144 N HA 0.162 4.903 4.740 0.001 0.000 0.261 144 N C 1.096 176.663 175.510 0.095 0.000 1.267 144 N CA 1.565 54.693 53.050 0.130 0.000 0.864 144 N CB 0.240 38.785 38.487 0.096 0.000 1.063 144 N HN 0.562 nan 8.380 nan 0.000 0.474 145 G N 1.642 110.458 108.800 0.026 0.000 2.175 145 G HA2 -0.304 3.656 3.960 0.001 0.000 0.244 145 G HA3 -0.304 3.656 3.960 0.001 0.000 0.244 145 G C 0.863 175.636 174.900 -0.213 0.000 0.982 145 G CA 0.745 45.826 45.100 -0.031 0.000 0.641 145 G HN 0.779 nan 8.290 nan 0.000 0.527 146 T N -2.026 112.390 114.554 -0.231 0.000 3.088 146 T HA 0.232 4.582 4.350 0.001 0.000 0.259 146 T C 1.969 176.487 174.700 -0.302 0.000 1.122 146 T CA 1.077 62.863 62.100 -0.525 0.000 1.095 146 T CB -0.025 68.782 68.868 -0.101 0.000 0.930 146 T HN 0.394 nan 8.240 nan 0.000 0.508 147 R N 1.085 121.444 120.500 -0.236 0.000 2.153 147 R HA 0.179 4.520 4.340 0.001 0.000 0.218 147 R C 1.601 177.804 176.300 -0.161 0.000 1.072 147 R CA 0.484 56.363 56.100 -0.367 0.000 0.990 147 R CB -0.451 29.627 30.300 -0.370 0.000 0.889 147 R HN 0.518 nan 8.270 nan 0.000 0.452 148 G N 0.230 108.987 108.800 -0.072 0.000 2.636 148 G HA2 -0.056 3.905 3.960 0.001 0.000 0.246 148 G HA3 -0.056 3.905 3.960 0.001 0.000 0.246 148 G C -0.123 174.894 174.900 0.195 0.000 1.216 148 G CA -0.349 44.772 45.100 0.035 0.000 0.854 148 G HN 0.052 nan 8.290 nan 0.000 0.572 149 D N -0.536 119.943 120.400 0.132 0.000 2.463 149 D HA 0.059 4.699 4.640 0.001 0.000 0.237 149 D C 0.933 177.282 176.300 0.082 0.000 1.013 149 D CA 0.479 54.572 54.000 0.154 0.000 0.910 149 D CB 0.471 41.328 40.800 0.096 0.000 1.080 149 D HN 0.296 nan 8.370 nan 0.000 0.498 150 R N 1.328 121.754 120.500 -0.123 0.000 2.294 150 R HA 0.480 4.821 4.340 0.001 0.000 0.319 150 R C -0.560 175.687 176.300 -0.089 0.000 0.984 150 R CA -0.444 55.420 56.100 -0.395 0.000 0.861 150 R CB 1.123 30.822 30.300 -1.003 0.000 1.104 150 R HN 0.123 nan 8.270 nan 0.000 0.451 151 N N -0.199 118.570 118.700 0.116 0.000 3.185 151 N HA 0.090 4.830 4.740 0.001 0.000 0.238 151 N C -0.677 174.996 175.510 0.273 0.000 1.451 151 N CA -1.056 52.101 53.050 0.178 0.000 0.888 151 N CB 0.923 39.529 38.487 0.198 0.000 1.413 151 N HN 0.188 nan 8.380 nan 0.000 0.511 152 K N -0.260 120.259 120.400 0.198 0.000 2.504 152 K HA 0.236 4.557 4.320 0.001 0.000 0.195 152 K C 0.633 177.350 176.600 0.195 0.000 1.036 152 K CA 0.728 57.122 56.287 0.179 0.000 0.984 152 K CB -0.252 32.316 32.500 0.112 0.000 0.788 152 K HN 0.453 nan 8.250 nan 0.000 0.488 153 L N -0.314 121.050 121.223 0.235 0.000 2.515 153 L HA 0.120 4.461 4.340 0.001 0.000 0.223 153 L C 0.753 177.945 176.870 0.536 0.000 1.079 153 L CA -0.355 54.664 54.840 0.299 0.000 0.857 153 L CB 0.214 42.391 42.059 0.196 0.000 1.050 153 L HN -0.042 nan 8.230 nan 0.000 0.476 154 R N 0.391 121.117 120.500 0.376 0.000 2.583 154 R HA 0.054 4.395 4.340 0.001 0.000 0.274 154 R C -1.062 175.386 176.300 0.247 0.000 0.998 154 R CA 0.749 57.021 56.100 0.286 0.000 1.081 154 R CB -0.034 30.396 30.300 0.217 0.000 0.940 154 R HN 0.059 nan 8.270 nan 0.000 0.413 155 H N 1.653 120.795 119.070 0.120 0.000 2.930 155 H HA 0.329 4.885 4.556 0.001 0.000 0.371 155 H C -1.352 173.962 175.328 -0.023 0.000 1.169 155 H CA -0.820 55.286 56.048 0.095 0.000 1.157 155 H CB 1.345 31.227 29.762 0.199 0.000 1.789 155 H HN 0.379 nan 8.280 nan 0.000 0.547 156 L N 4.254 125.517 121.223 0.068 0.000 2.281 156 L HA 0.427 4.767 4.340 0.001 0.000 0.285 156 L C -0.811 176.057 176.870 -0.004 0.000 1.074 156 L CA -0.208 54.672 54.840 0.067 0.000 0.817 156 L CB -0.571 41.569 42.059 0.135 0.000 1.168 156 L HN 0.595 nan 8.230 nan 0.000 0.434 157 I N 2.257 122.738 120.570 -0.148 0.000 3.023 157 I HA 0.969 5.139 4.170 0.001 0.000 0.312 157 I C -0.332 175.610 176.117 -0.291 0.000 1.056 157 I CA -0.412 60.657 61.300 -0.385 0.000 1.033 157 I CB 2.197 39.751 38.000 -0.742 0.000 1.233 157 I HN 0.644 nan 8.210 nan 0.000 0.462 158 S N 1.928 117.355 115.700 -0.455 0.000 2.550 158 S HA 0.878 5.348 4.470 0.001 0.000 0.270 158 S C -0.778 173.520 174.600 -0.504 0.000 1.145 158 S CA -0.355 57.474 58.200 -0.618 0.000 0.852 158 S CB 1.340 63.955 63.200 -0.975 0.000 1.119 158 S HN 1.599 nan 8.310 nan 0.000 0.465 159 V N -0.777 118.857 119.914 -0.468 0.000 2.960 159 V HA 0.677 4.798 4.120 0.001 0.000 0.315 159 V C -0.019 175.903 176.094 -0.286 0.000 1.087 159 V CA -1.341 60.772 62.300 -0.312 0.000 0.982 159 V CB 1.459 33.154 31.823 -0.213 0.000 1.039 159 V HN 1.203 nan 8.190 nan 0.000 0.437 160 K N 1.815 122.096 120.400 -0.198 0.000 2.472 160 K HA 0.113 4.433 4.320 0.001 0.000 0.280 160 K C -0.262 176.290 176.600 -0.079 0.000 1.028 160 K CA -0.440 55.769 56.287 -0.130 0.000 1.045 160 K CB 0.373 32.825 32.500 -0.080 0.000 0.902 160 K HN 0.735 nan 8.250 nan 0.000 0.478 161 L N 5.252 126.443 121.223 -0.054 0.000 2.628 161 L HA 0.037 4.378 4.340 0.001 0.000 0.274 161 L C 1.069 177.932 176.870 -0.011 0.000 1.209 161 L CA 2.194 57.020 54.840 -0.023 0.000 0.930 161 L CB 0.109 42.155 42.059 -0.023 0.000 1.183 161 L HN 0.999 nan 8.230 nan 0.000 0.492 162 G N 3.154 111.952 108.800 -0.003 0.000 2.428 162 G HA2 -0.167 3.793 3.960 0.001 0.000 0.199 162 G HA3 -0.167 3.793 3.960 0.001 0.000 0.199 162 G C 0.186 175.088 174.900 0.003 0.000 1.005 162 G CA -0.309 44.793 45.100 0.002 0.000 0.671 162 G HN 0.519 nan 8.290 nan 0.000 0.485 163 K N 1.363 121.758 120.400 -0.009 0.000 2.174 163 K HA 0.530 4.851 4.320 0.001 0.000 0.275 163 K C 0.527 177.123 176.600 -0.007 0.000 1.015 163 K CA -0.747 55.523 56.287 -0.028 0.000 0.933 163 K CB 1.476 33.940 32.500 -0.061 0.000 1.025 163 K HN 0.196 nan 8.250 nan 0.000 0.463 164 I N 4.885 125.443 120.570 -0.019 0.000 2.517 164 I HA 0.022 4.193 4.170 0.001 0.000 0.285 164 I C -1.751 174.332 176.117 -0.057 0.000 1.106 164 I CA -2.363 58.936 61.300 -0.002 0.000 1.402 164 I CB 0.070 38.067 38.000 -0.006 0.000 1.399 164 I HN 0.163 nan 8.210 nan 0.000 0.535 165 P HA 0.071 nan 4.420 nan 0.000 0.249 165 P C 0.080 177.297 177.300 -0.138 0.000 1.737 165 P CA -0.141 62.871 63.100 -0.147 0.000 1.128 165 P CB -0.562 31.011 31.700 -0.211 0.000 1.942 166 T N -2.265 112.219 114.554 -0.117 0.000 2.862 166 T HA 0.212 4.562 4.350 0.001 0.000 0.276 166 T C 1.524 176.181 174.700 -0.071 0.000 0.974 166 T CA -0.702 61.340 62.100 -0.096 0.000 0.966 166 T CB 0.384 69.198 68.868 -0.089 0.000 1.072 166 T HN -0.088 nan 8.240 nan 0.000 0.538 167 V N 1.218 121.114 119.914 -0.031 0.000 2.278 167 V HA -0.196 3.925 4.120 0.001 0.000 0.251 167 V C 2.730 178.835 176.094 0.019 0.000 1.062 167 V CA 2.294 64.609 62.300 0.025 0.000 1.038 167 V CB -0.972 30.864 31.823 0.022 0.000 0.646 167 V HN 0.924 nan 8.190 nan 0.000 0.447 168 E N -0.510 119.675 120.200 -0.025 0.000 2.122 168 E HA -0.104 4.246 4.350 0.001 0.000 0.190 168 E C 2.025 178.594 176.600 -0.052 0.000 0.977 168 E CA 0.726 57.105 56.400 -0.036 0.000 0.820 168 E CB -0.181 29.491 29.700 -0.047 0.000 0.770 168 E HN 0.509 nan 8.360 nan 0.000 0.462 169 N N 0.657 119.313 118.700 -0.074 0.000 2.331 169 N HA -0.020 4.720 4.740 0.001 0.000 0.180 169 N C 0.365 175.801 175.510 -0.122 0.000 1.019 169 N CA 0.439 53.431 53.050 -0.096 0.000 0.881 169 N CB 0.097 38.520 38.487 -0.106 0.000 0.972 169 N HN -0.088 nan 8.380 nan 0.000 0.435 170 S N 0.220 115.843 115.700 -0.128 0.000 2.603 170 S HA 0.331 4.802 4.470 0.001 0.000 0.268 170 S C 0.213 174.713 174.600 -0.166 0.000 1.317 170 S CA -0.476 57.594 58.200 -0.217 0.000 1.012 170 S CB 1.426 64.434 63.200 -0.320 0.000 0.926 170 S HN 0.152 nan 8.310 nan 0.000 0.539 171 I N 1.410 121.799 120.570 -0.302 0.000 2.509 171 I HA 0.468 4.638 4.170 0.001 0.000 0.293 171 I C -1.569 174.273 176.117 -0.459 0.000 1.020 171 I CA -0.970 60.161 61.300 -0.281 0.000 1.088 171 I CB 0.884 38.656 38.000 -0.380 0.000 1.267 171 I HN 0.491 nan 8.210 nan 0.000 0.430 172 F N 6.634 126.328 119.950 -0.426 0.000 2.391 172 F HA 0.329 4.856 4.527 0.001 0.000 0.359 172 F C 1.280 176.898 175.800 -0.303 0.000 1.122 172 F CA -0.378 57.435 58.000 -0.313 0.000 1.120 172 F CB 0.641 39.514 39.000 -0.210 0.000 1.142 172 F HN 0.551 nan 8.300 nan 0.000 0.483 173 H N 3.646 122.723 119.070 0.013 0.000 2.355 173 H HA 0.165 4.721 4.556 0.001 0.000 0.303 173 H C 0.516 175.907 175.328 0.106 0.000 1.061 173 H CA 1.291 57.286 56.048 -0.089 0.000 1.368 173 H CB 0.435 30.005 29.762 -0.320 0.000 1.412 173 H HN 0.586 nan 8.280 nan 0.000 0.523 174 M N -1.520 118.259 119.600 0.299 0.000 2.755 174 M HA 0.540 5.020 4.480 0.001 0.000 0.276 174 M C -1.764 174.498 176.300 -0.064 0.000 1.129 174 M CA -0.854 54.593 55.300 0.247 0.000 0.832 174 M CB 1.970 34.750 32.600 0.301 0.000 1.700 174 M HN -0.070 nan 8.290 nan 0.000 0.518 175 A N 1.983 124.608 122.820 -0.326 0.000 2.492 175 A HA 0.766 5.087 4.320 0.001 0.000 0.254 175 A C 0.004 177.372 177.584 -0.360 0.000 1.091 175 A CA 0.453 52.062 52.037 -0.713 0.000 0.768 175 A CB -0.544 18.213 19.000 -0.404 0.000 1.028 175 A HN 1.908 nan 8.150 nan 0.000 0.498 176 A N 2.851 125.482 122.820 -0.316 0.000 2.565 176 A HA 0.567 4.888 4.320 0.001 0.000 0.298 176 A C -0.269 177.246 177.584 -0.114 0.000 1.062 176 A CA -0.289 51.578 52.037 -0.284 0.000 0.723 176 A CB 0.414 19.320 19.000 -0.158 0.000 1.282 176 A HN 1.529 nan 8.150 nan 0.000 0.400 177 W N 1.262 122.565 121.300 0.004 0.000 2.862 177 W HA 0.553 5.213 4.660 0.001 0.000 0.376 177 W C -0.022 176.521 176.519 0.040 0.000 1.028 177 W CA 0.268 57.622 57.345 0.015 0.000 1.757 177 W CB 0.223 29.698 29.460 0.026 0.000 1.128 177 W HN 0.871 nan 8.180 nan 0.000 0.566 178 S N 0.654 116.424 115.700 0.117 0.000 2.566 178 S HA 0.705 5.176 4.470 0.001 0.000 0.273 178 S C -0.583 174.021 174.600 0.006 0.000 1.157 178 S CA -0.074 58.212 58.200 0.144 0.000 0.938 178 S CB 1.366 64.685 63.200 0.198 0.000 1.087 178 S HN 0.278 nan 8.310 nan 0.000 0.474 179 G N 1.249 110.082 108.800 0.055 0.000 2.658 179 G HA2 0.809 4.770 3.960 0.001 0.000 0.292 179 G HA3 0.809 4.770 3.960 0.001 0.000 0.292 179 G C -1.111 173.727 174.900 -0.102 0.000 1.320 179 G CA -0.543 44.588 45.100 0.052 0.000 0.933 179 G HN 0.986 nan 8.290 nan 0.000 0.476 180 S N -1.829 113.819 115.700 -0.087 0.000 2.615 180 S HA 0.857 5.328 4.470 0.001 0.000 0.268 180 S C -1.263 173.294 174.600 -0.071 0.000 1.146 180 S CA 0.362 58.363 58.200 -0.332 0.000 0.818 180 S CB 1.346 64.358 63.200 -0.315 0.000 1.111 180 S HN 2.325 nan 8.310 nan 0.000 0.465 181 A N 0.586 123.352 122.820 -0.091 0.000 2.597 181 A HA 0.830 5.150 4.320 0.001 0.000 0.292 181 A C -0.947 176.671 177.584 0.057 0.000 1.057 181 A CA -0.143 51.825 52.037 -0.115 0.000 0.674 181 A CB 0.442 19.067 19.000 -0.625 0.000 1.278 181 A HN 2.278 nan 8.150 nan 0.000 0.416 182 c N -0.486 118.188 118.600 0.124 0.000 3.289 182 c HA 0.793 5.363 4.570 0.001 0.000 0.354 182 c C -0.914 173.152 174.090 -0.039 0.000 1.201 182 c CA -0.749 55.658 56.329 0.130 0.000 1.199 182 c CB 0.381 42.935 42.510 0.074 0.000 1.511 182 c HN 1.372 nan 8.230 nan 0.000 0.506 183 H N 0.743 119.622 119.070 -0.319 0.000 2.466 183 H HA 0.587 5.144 4.556 0.001 0.000 0.338 183 H C 0.416 175.591 175.328 -0.256 0.000 1.091 183 H CA 0.186 55.876 56.048 -0.597 0.000 1.207 183 H CB 1.507 30.598 29.762 -1.117 0.000 1.466 183 H HN 0.837 nan 8.280 nan 0.000 0.493 184 D N 2.224 122.447 120.400 -0.295 0.000 2.369 184 D HA 0.178 4.819 4.640 0.001 0.000 0.211 184 D C 1.462 177.838 176.300 0.127 0.000 1.077 184 D CA 0.538 54.522 54.000 -0.027 0.000 0.842 184 D CB 0.652 41.473 40.800 0.035 0.000 0.947 184 D HN 0.811 nan 8.370 nan 0.000 0.509 185 G N 0.357 109.244 108.800 0.146 0.000 2.352 185 G HA2 -0.270 3.690 3.960 0.001 0.000 0.204 185 G HA3 -0.270 3.690 3.960 0.001 0.000 0.204 185 G C 1.118 176.078 174.900 0.100 0.000 1.004 185 G CA 0.170 45.373 45.100 0.172 0.000 0.648 185 G HN 0.369 nan 8.290 nan 0.000 0.491 186 K N -0.528 119.834 120.400 -0.064 0.000 2.462 186 K HA 0.424 4.744 4.320 0.001 0.000 0.201 186 K C 0.347 176.794 176.600 -0.255 0.000 1.268 186 K CA 0.624 56.840 56.287 -0.119 0.000 0.933 186 K CB 1.121 33.511 32.500 -0.183 0.000 1.162 186 K HN 0.224 nan 8.250 nan 0.000 0.527 187 E N -0.651 119.153 120.200 -0.661 0.000 2.407 187 E HA 0.220 4.571 4.350 0.001 0.000 0.279 187 E C -1.973 174.001 176.600 -1.044 0.000 1.012 187 E CA -0.704 55.248 56.400 -0.746 0.000 0.800 187 E CB 0.677 29.897 29.700 -0.801 0.000 1.276 187 E HN -0.012 nan 8.360 nan 0.000 0.452 188 W N 1.425 122.377 121.300 -0.579 0.000 2.287 188 W HA 0.444 5.104 4.660 0.001 0.000 0.313 188 W C 0.000 176.122 176.519 -0.662 0.000 1.267 188 W CA -0.165 56.847 57.345 -0.555 0.000 1.201 188 W CB 1.580 30.689 29.460 -0.585 0.000 1.196 188 W HN 0.164 nan 8.180 nan 0.000 0.536 189 T N 3.823 118.226 114.554 -0.250 0.000 2.771 189 T HA 0.354 4.704 4.350 0.001 0.000 0.281 189 T C -1.131 173.367 174.700 -0.336 0.000 0.982 189 T CA -0.417 61.603 62.100 -0.134 0.000 0.978 189 T CB 0.299 69.183 68.868 0.027 0.000 0.930 189 T HN 0.038 nan 8.240 nan 0.000 0.447 190 Y N 2.119 122.453 120.300 0.057 0.000 2.377 190 Y HA 0.681 5.232 4.550 0.001 0.000 0.339 190 Y C -0.001 175.886 175.900 -0.021 0.000 1.011 190 Y CA -1.371 56.706 58.100 -0.038 0.000 1.093 190 Y CB 1.068 39.462 38.460 -0.111 0.000 1.201 190 Y HN 0.467 nan 8.280 nan 0.000 0.455 191 I N 1.973 122.603 120.570 0.101 0.000 2.498 191 I HA 0.745 4.915 4.170 0.001 0.000 0.290 191 I C -0.087 176.040 176.117 0.017 0.000 1.032 191 I CA -0.358 60.962 61.300 0.033 0.000 1.073 191 I CB 2.339 40.318 38.000 -0.035 0.000 1.251 191 I HN 0.758 nan 8.210 nan 0.000 0.426 192 G N 5.022 113.813 108.800 -0.015 0.000 2.740 192 G HA2 0.626 4.586 3.960 0.001 0.000 0.296 192 G HA3 0.626 4.586 3.960 0.001 0.000 0.296 192 G C -1.641 173.144 174.900 -0.190 0.000 1.439 192 G CA -0.448 44.604 45.100 -0.079 0.000 1.066 192 G HN 0.306 nan 8.290 nan 0.000 0.527 193 V N 3.101 122.807 119.914 -0.347 0.000 2.435 193 V HA 0.700 4.820 4.120 0.001 0.000 0.290 193 V C -0.531 174.886 176.094 -1.129 0.000 1.030 193 V CA -0.585 61.363 62.300 -0.587 0.000 0.881 193 V CB 1.429 32.912 31.823 -0.566 0.000 0.983 193 V HN 0.976 nan 8.190 nan 0.000 0.445 194 D N 2.534 122.384 120.400 -0.917 0.000 2.752 194 D HA 0.776 5.416 4.640 0.001 0.000 0.313 194 D C -0.049 176.113 176.300 -0.230 0.000 1.225 194 D CA 0.094 53.526 54.000 -0.946 0.000 0.976 194 D CB 1.839 42.352 40.800 -0.479 0.000 1.443 194 D HN 1.193 nan 8.370 nan 0.000 0.515 195 G N -0.703 108.213 108.800 0.193 0.000 2.462 195 G HA2 0.136 4.097 3.960 0.001 0.000 0.685 195 G HA3 0.136 4.097 3.960 0.001 0.000 0.685 195 G C -3.024 172.117 174.900 0.402 0.000 1.295 195 G CA -0.511 44.739 45.100 0.250 0.000 0.941 195 G HN 0.655 nan 8.290 nan 0.000 0.554 196 P HA 0.291 nan 4.420 nan 0.000 0.276 196 P C 0.852 178.242 177.300 0.150 0.000 1.244 196 P CA -0.128 63.068 63.100 0.160 0.000 0.801 196 P CB 1.071 32.830 31.700 0.099 0.000 1.006 197 E N 1.399 121.629 120.200 0.051 0.000 2.108 197 E HA -0.270 4.080 4.350 0.001 0.000 0.203 197 E C 1.446 178.074 176.600 0.046 0.000 1.022 197 E CA 2.314 58.717 56.400 0.005 0.000 0.823 197 E CB -0.362 29.314 29.700 -0.041 0.000 0.744 197 E HN 0.673 nan 8.360 nan 0.000 0.456 198 N N -0.622 118.104 118.700 0.043 0.000 2.412 198 N HA -0.075 4.666 4.740 0.001 0.000 0.184 198 N C 0.714 176.255 175.510 0.051 0.000 1.101 198 N CA 0.326 53.396 53.050 0.035 0.000 0.881 198 N CB 0.332 38.833 38.487 0.023 0.000 0.969 198 N HN -0.098 nan 8.380 nan 0.000 0.459 199 N N 0.315 119.064 118.700 0.082 0.000 2.636 199 N HA 0.279 5.019 4.740 0.001 0.000 0.287 199 N C -1.309 174.279 175.510 0.130 0.000 1.817 199 N CA -0.322 52.785 53.050 0.095 0.000 0.842 199 N CB 0.800 39.337 38.487 0.083 0.000 1.353 199 N HN 0.366 nan 8.380 nan 0.000 0.500 200 A N 0.392 123.308 122.820 0.161 0.000 2.346 200 A HA 0.563 4.883 4.320 0.001 0.000 0.252 200 A C -0.402 177.226 177.584 0.074 0.000 1.089 200 A CA -0.112 52.043 52.037 0.196 0.000 0.797 200 A CB 0.400 19.636 19.000 0.394 0.000 1.047 200 A HN 0.456 nan 8.150 nan 0.000 0.494 201 L N 0.777 121.983 121.223 -0.027 0.000 2.438 201 L HA 0.592 4.933 4.340 0.001 0.000 0.270 201 L C -0.912 175.870 176.870 -0.146 0.000 0.972 201 L CA -0.370 54.412 54.840 -0.096 0.000 0.831 201 L CB 1.735 43.725 42.059 -0.116 0.000 1.273 201 L HN 0.719 nan 8.230 nan 0.000 0.405 202 L N 5.042 126.211 121.223 -0.089 0.000 2.331 202 L HA 0.475 4.816 4.340 0.001 0.000 0.278 202 L C -0.723 176.112 176.870 -0.058 0.000 1.106 202 L CA 0.056 54.851 54.840 -0.076 0.000 0.824 202 L CB 0.338 42.397 42.059 0.000 0.000 1.142 202 L HN 0.634 nan 8.230 nan 0.000 0.443 203 K N 6.390 126.762 120.400 -0.046 0.000 2.345 203 K HA 0.545 4.865 4.320 0.001 0.000 0.255 203 K C -1.297 175.342 176.600 0.065 0.000 0.934 203 K CA -0.548 55.748 56.287 0.016 0.000 0.801 203 K CB 2.279 34.797 32.500 0.029 0.000 1.137 203 K HN 0.476 nan 8.250 nan 0.000 0.424 204 I N 2.389 123.015 120.570 0.093 0.000 2.377 204 I HA 0.306 4.477 4.170 0.001 0.000 0.293 204 I C -0.325 175.883 176.117 0.153 0.000 0.987 204 I CA -0.724 60.635 61.300 0.099 0.000 1.185 204 I CB 1.562 39.590 38.000 0.048 0.000 1.341 204 I HN 0.391 nan 8.210 nan 0.000 0.455 205 K N 5.356 125.850 120.400 0.157 0.000 2.244 205 K HA 0.377 4.698 4.320 0.001 0.000 0.260 205 K C -1.710 175.030 176.600 0.233 0.000 0.951 205 K CA -0.636 55.717 56.287 0.109 0.000 0.826 205 K CB 1.369 33.875 32.500 0.009 0.000 1.108 205 K HN 0.451 nan 8.250 nan 0.000 0.433 206 Y N 4.301 124.621 120.300 0.034 0.000 2.388 206 Y HA 0.330 4.881 4.550 0.001 0.000 0.328 206 Y C 0.561 176.508 175.900 0.079 0.000 0.963 206 Y CA 0.519 58.637 58.100 0.030 0.000 1.240 206 Y CB 0.922 39.387 38.460 0.009 0.000 1.118 206 Y HN 0.992 nan 8.280 nan 0.000 0.484 207 G N 4.756 113.498 108.800 -0.096 0.000 2.602 207 G HA2 -0.344 3.617 3.960 0.001 0.000 0.310 207 G HA3 -0.344 3.617 3.960 0.001 0.000 0.310 207 G C 0.899 175.891 174.900 0.153 0.000 1.183 207 G CA 0.740 45.870 45.100 0.051 0.000 0.979 207 G HN 0.502 nan 8.290 nan 0.000 0.545 208 E N 1.459 121.690 120.200 0.051 0.000 2.385 208 E HA 0.408 4.759 4.350 0.001 0.000 0.194 208 E C 1.485 178.033 176.600 -0.086 0.000 1.013 208 E CA 0.844 57.242 56.400 -0.003 0.000 0.866 208 E CB 0.049 29.765 29.700 0.027 0.000 0.832 208 E HN 0.958 nan 8.360 nan 0.000 0.500 209 A N 1.176 123.982 122.820 -0.022 0.000 2.320 209 A HA 0.373 4.693 4.320 0.001 0.000 0.287 209 A C -0.857 176.703 177.584 -0.040 0.000 1.181 209 A CA -0.419 51.630 52.037 0.019 0.000 0.831 209 A CB -0.137 18.929 19.000 0.110 0.000 1.102 209 A HN -0.028 nan 8.150 nan 0.000 0.513 210 Y N 1.718 122.091 120.300 0.121 0.000 2.442 210 Y HA 0.261 4.811 4.550 0.001 0.000 0.330 210 Y C 1.754 177.708 175.900 0.091 0.000 1.129 210 Y CA 1.043 59.206 58.100 0.105 0.000 1.365 210 Y CB 0.960 39.465 38.460 0.075 0.000 1.233 210 Y HN 0.801 nan 8.280 nan 0.000 0.529 211 T N -2.913 111.760 114.554 0.198 0.000 2.980 211 T HA 0.243 4.593 4.350 0.001 0.000 0.252 211 T C -0.135 174.614 174.700 0.082 0.000 0.962 211 T CA 0.045 62.218 62.100 0.121 0.000 0.932 211 T CB 0.552 69.472 68.868 0.088 0.000 1.188 211 T HN 0.465 nan 8.240 nan 0.000 0.500 212 D N 0.688 121.139 120.400 0.085 0.000 2.639 212 D HA 0.568 5.209 4.640 0.001 0.000 0.271 212 D C -1.341 174.989 176.300 0.051 0.000 1.254 212 D CA -0.000 54.034 54.000 0.057 0.000 0.810 212 D CB 2.356 43.176 40.800 0.032 0.000 1.351 212 D HN 0.377 nan 8.370 nan 0.000 0.427 213 T N -1.953 112.618 114.554 0.029 0.000 2.864 213 T HA 0.661 5.012 4.350 0.001 0.000 0.299 213 T C -1.463 173.245 174.700 0.014 0.000 1.166 213 T CA -0.681 61.405 62.100 -0.024 0.000 1.007 213 T CB 1.581 70.366 68.868 -0.137 0.000 1.219 213 T HN 0.330 nan 8.240 nan 0.000 0.506 214 Y N 0.427 120.625 120.300 -0.169 0.000 2.512 214 Y HA 0.542 5.092 4.550 0.001 0.000 0.348 214 Y C -0.372 175.414 175.900 -0.190 0.000 0.990 214 Y CA -0.836 57.199 58.100 -0.109 0.000 1.033 214 Y CB 1.785 40.231 38.460 -0.023 0.000 1.259 214 Y HN 0.803 nan 8.280 nan 0.000 0.461 215 H N 2.076 120.984 119.070 -0.269 0.000 2.479 215 H HA 0.195 4.752 4.556 0.001 0.000 0.335 215 H C -0.305 175.039 175.328 0.027 0.000 1.142 215 H CA -0.483 55.502 56.048 -0.105 0.000 1.234 215 H CB 2.110 31.784 29.762 -0.146 0.000 1.503 215 H HN 0.609 nan 8.280 nan 0.000 0.510 216 S N 2.134 117.935 115.700 0.169 0.000 2.673 216 S HA -0.105 4.365 4.470 0.001 0.000 0.308 216 S C 0.821 175.491 174.600 0.116 0.000 1.246 216 S CA 0.129 58.386 58.200 0.095 0.000 1.077 216 S CB -0.275 62.962 63.200 0.062 0.000 0.814 216 S HN 0.621 nan 8.310 nan 0.000 0.503 217 Y N 2.993 123.367 120.300 0.124 0.000 2.498 217 Y HA 0.630 5.181 4.550 0.001 0.000 0.259 217 Y C 1.423 177.370 175.900 0.080 0.000 1.086 217 Y CA 0.133 58.295 58.100 0.103 0.000 1.287 217 Y CB -0.272 38.283 38.460 0.159 0.000 1.146 217 Y HN 0.605 nan 8.280 nan 0.000 0.523 218 A N 0.247 122.936 122.820 -0.219 0.000 2.469 218 A HA 0.252 4.573 4.320 0.001 0.000 0.245 218 A C 0.354 177.893 177.584 -0.074 0.000 1.221 218 A CA -0.023 51.960 52.037 -0.090 0.000 0.946 218 A CB -0.681 18.242 19.000 -0.128 0.000 1.049 218 A HN 0.473 nan 8.150 nan 0.000 0.529 219 N N 0.347 119.002 118.700 -0.077 0.000 2.727 219 N HA -0.171 4.570 4.740 0.001 0.000 0.249 219 N C -0.536 174.960 175.510 -0.022 0.000 1.048 219 N CA 1.046 54.081 53.050 -0.024 0.000 0.714 219 N CB -1.083 37.405 38.487 0.003 0.000 0.959 219 N HN 0.438 nan 8.380 nan 0.000 0.544 220 N N 0.807 119.480 118.700 -0.046 0.000 2.751 220 N HA 0.277 5.017 4.740 0.001 0.000 0.238 220 N C -0.854 174.642 175.510 -0.024 0.000 1.351 220 N CA -0.417 52.616 53.050 -0.029 0.000 0.751 220 N CB 0.144 38.615 38.487 -0.027 0.000 1.342 220 N HN 0.291 nan 8.380 nan 0.000 0.540 221 I N 0.820 121.400 120.570 0.017 0.000 7.356 221 I HA -0.326 3.845 4.170 0.001 0.000 0.126 221 I C -0.017 176.172 176.117 0.119 0.000 1.829 221 I CA -0.014 61.332 61.300 0.077 0.000 2.068 221 I CB -0.784 37.207 38.000 -0.016 0.000 3.620 221 I HN 0.352 nan 8.210 nan 0.000 0.179 222 L N 4.808 126.106 121.223 0.125 0.000 2.559 222 L HA 0.321 4.661 4.340 0.001 0.000 0.282 222 L C 0.613 177.594 176.870 0.185 0.000 1.232 222 L CA 1.231 56.118 54.840 0.078 0.000 0.885 222 L CB 0.324 42.422 42.059 0.066 0.000 1.131 222 L HN 0.432 nan 8.230 nan 0.000 0.498 223 R N 2.104 122.670 120.500 0.110 0.000 2.764 223 R HA 0.664 5.005 4.340 0.001 0.000 0.270 223 R C -0.928 175.393 176.300 0.036 0.000 1.014 223 R CA -0.371 55.811 56.100 0.137 0.000 0.904 223 R CB 2.042 32.418 30.300 0.128 0.000 1.236 223 R HN 0.771 nan 8.270 nan 0.000 0.466 224 T N -1.187 113.379 114.554 0.019 0.000 2.591 224 T HA 0.186 4.537 4.350 0.001 0.000 0.274 224 T C 0.171 174.831 174.700 -0.065 0.000 0.945 224 T CA -0.373 61.691 62.100 -0.060 0.000 1.087 224 T CB 1.512 70.322 68.868 -0.097 0.000 1.416 224 T HN 0.557 nan 8.240 nan 0.000 0.514 225 Q N 0.083 119.803 119.800 -0.133 0.000 2.167 225 Q HA -0.005 4.336 4.340 0.001 0.000 0.202 225 Q C -0.081 175.838 176.000 -0.134 0.000 0.970 225 Q CA 1.156 56.875 55.803 -0.140 0.000 0.855 225 Q CB 0.084 28.714 28.738 -0.180 0.000 0.911 225 Q HN 0.611 nan 8.270 nan 0.000 0.438 226 E N -0.132 119.948 120.200 -0.201 0.000 2.791 226 E HA -0.180 4.170 4.350 0.001 0.000 0.271 226 E C -0.475 175.833 176.600 -0.486 0.000 1.044 226 E CA 1.136 57.422 56.400 -0.189 0.000 0.814 226 E CB -2.194 27.602 29.700 0.160 0.000 1.400 226 E HN 0.453 nan 8.360 nan 0.000 0.423 227 S N -2.403 112.801 115.700 -0.826 0.000 2.643 227 S HA 0.758 5.228 4.470 0.001 0.000 0.270 227 S C -0.297 173.847 174.600 -0.760 0.000 1.166 227 S CA -0.584 57.155 58.200 -0.768 0.000 0.815 227 S CB 1.932 65.083 63.200 -0.081 0.000 1.139 227 S HN 0.625 nan 8.310 nan 0.000 0.472 228 A N 0.718 123.405 122.820 -0.221 0.000 2.520 228 A HA 0.482 4.803 4.320 0.001 0.000 0.245 228 A C 1.009 178.577 177.584 -0.028 0.000 1.072 228 A CA -0.122 51.916 52.037 0.000 0.000 0.761 228 A CB -1.491 17.664 19.000 0.258 0.000 1.004 228 A HN 1.597 nan 8.150 nan 0.000 0.499 229 c N 1.887 120.468 118.600 -0.032 0.000 2.560 229 c HA 0.557 5.128 4.570 0.001 0.000 0.334 229 c C 0.291 174.419 174.090 0.063 0.000 1.404 229 c CA -1.274 55.054 56.329 -0.001 0.000 2.410 229 c CB -0.069 42.426 42.510 -0.025 0.000 2.268 229 c HN 0.792 nan 8.230 nan 0.000 0.673 230 N N -0.360 118.384 118.700 0.073 0.000 2.480 230 N HA 0.390 5.131 4.740 0.001 0.000 0.289 230 N C -1.596 174.084 175.510 0.283 0.000 1.073 230 N CA -0.140 52.989 53.050 0.131 0.000 0.885 230 N CB 1.746 40.102 38.487 -0.219 0.000 1.421 230 N HN 0.740 nan 8.380 nan 0.000 0.503 231 c N 2.540 121.345 118.600 0.341 0.000 2.355 231 c HA 0.676 5.247 4.570 0.001 0.000 0.332 231 c C 0.521 174.725 174.090 0.190 0.000 1.255 231 c CA -0.764 55.686 56.329 0.201 0.000 1.792 231 c CB 0.104 42.629 42.510 0.025 0.000 2.300 231 c HN 0.687 nan 8.230 nan 0.000 0.515 232 I N 1.778 122.389 120.570 0.069 0.000 2.548 232 I HA 0.557 4.727 4.170 0.001 0.000 0.287 232 I C 0.701 176.628 176.117 -0.315 0.000 1.103 232 I CA 0.491 61.695 61.300 -0.159 0.000 1.049 232 I CB 1.272 39.275 38.000 0.004 0.000 1.232 232 I HN 0.949 nan 8.210 nan 0.000 0.429 233 G N 4.595 112.975 108.800 -0.700 0.000 2.258 233 G HA2 -0.125 3.835 3.960 0.001 0.000 0.274 233 G HA3 -0.125 3.835 3.960 0.001 0.000 0.274 233 G C 1.050 175.312 174.900 -1.063 0.000 1.021 233 G CA 0.634 45.353 45.100 -0.635 0.000 0.798 233 G HN 2.052 nan 8.290 nan 0.000 0.507 234 G N -1.420 106.689 108.800 -1.152 0.000 2.234 234 G HA2 -0.275 3.685 3.960 0.001 0.000 0.235 234 G HA3 -0.275 3.685 3.960 0.001 0.000 0.235 234 G C 0.165 174.570 174.900 -0.825 0.000 0.997 234 G CA 0.383 44.475 45.100 -1.679 0.000 0.623 234 G HN 1.101 nan 8.290 nan 0.000 0.514 235 N N 0.773 119.147 118.700 -0.542 0.000 2.414 235 N HA 0.483 5.224 4.740 0.001 0.000 0.256 235 N C -0.363 174.950 175.510 -0.328 0.000 1.029 235 N CA 0.162 52.953 53.050 -0.432 0.000 0.948 235 N CB 1.171 39.447 38.487 -0.353 0.000 1.102 235 N HN 0.286 nan 8.380 nan 0.000 0.496 236 c N 3.192 121.573 118.600 -0.365 0.000 2.281 236 c HA 0.413 4.984 4.570 0.001 0.000 0.325 236 c C -0.084 173.839 174.090 -0.279 0.000 1.282 236 c CA -0.833 55.384 56.329 -0.187 0.000 1.640 236 c CB -1.307 41.121 42.510 -0.138 0.000 2.288 236 c HN 0.558 nan 8.230 nan 0.000 0.507 237 Y N 2.867 123.146 120.300 -0.034 0.000 2.342 237 Y HA 0.655 5.205 4.550 0.001 0.000 0.334 237 Y C 0.045 175.966 175.900 0.035 0.000 1.067 237 Y CA -0.677 57.422 58.100 -0.001 0.000 1.128 237 Y CB 0.947 39.396 38.460 -0.019 0.000 1.200 237 Y HN 0.526 nan 8.280 nan 0.000 0.464 238 L N 4.830 126.153 121.223 0.167 0.000 2.436 238 L HA 0.503 4.844 4.340 0.001 0.000 0.268 238 L C -1.004 175.731 176.870 -0.225 0.000 0.974 238 L CA -0.898 53.936 54.840 -0.010 0.000 0.826 238 L CB 1.798 43.792 42.059 -0.109 0.000 1.291 238 L HN 0.707 nan 8.230 nan 0.000 0.406 239 M N 6.400 125.719 119.600 -0.468 0.000 2.211 239 M HA 0.480 4.961 4.480 0.001 0.000 0.356 239 M C -0.979 175.028 176.300 -0.489 0.000 1.216 239 M CA -0.357 54.365 55.300 -0.963 0.000 1.134 239 M CB 0.630 32.731 32.600 -0.831 0.000 1.564 239 M HN 0.710 nan 8.290 nan 0.000 0.463 240 I N 1.195 121.502 120.570 -0.439 0.000 2.730 240 I HA 0.755 4.925 4.170 0.001 0.000 0.298 240 I C -0.894 175.183 176.117 -0.066 0.000 1.089 240 I CA -0.501 60.686 61.300 -0.188 0.000 1.041 240 I CB 2.558 40.477 38.000 -0.135 0.000 1.235 240 I HN 0.599 nan 8.210 nan 0.000 0.423 241 T N 1.681 116.246 114.554 0.018 0.000 2.843 241 T HA 0.525 4.876 4.350 0.001 0.000 0.302 241 T C -2.075 172.609 174.700 -0.026 0.000 1.232 241 T CA -0.235 61.904 62.100 0.064 0.000 1.009 241 T CB 1.797 70.654 68.868 -0.019 0.000 1.254 241 T HN 0.899 nan 8.240 nan 0.000 0.504 242 D N -0.474 119.846 120.400 -0.134 0.000 2.836 242 D HA 0.606 5.247 4.640 0.001 0.000 0.215 242 D C -0.435 175.740 176.300 -0.209 0.000 1.255 242 D CA 0.896 54.709 54.000 -0.311 0.000 0.822 242 D CB 1.691 41.949 40.800 -0.904 0.000 1.656 242 D HN 1.091 nan 8.370 nan 0.000 0.511 243 G N 0.703 109.423 108.800 -0.133 0.000 2.351 243 G HA2 0.313 4.273 3.960 0.001 0.000 0.353 243 G HA3 0.313 4.273 3.960 0.001 0.000 0.353 243 G C -0.911 173.973 174.900 -0.027 0.000 1.358 243 G CA -0.230 44.828 45.100 -0.071 0.000 0.995 243 G HN 0.505 nan 8.290 nan 0.000 0.611 244 S N -0.448 115.260 115.700 0.014 0.000 2.562 244 S HA 0.492 4.963 4.470 0.001 0.000 0.281 244 S C 1.805 176.467 174.600 0.104 0.000 1.333 244 S CA 0.945 59.169 58.200 0.040 0.000 1.052 244 S CB 0.915 64.140 63.200 0.042 0.000 0.884 244 S HN 2.083 nan 8.310 nan 0.000 0.506 245 A N 3.862 126.731 122.820 0.081 0.000 2.067 245 A HA 0.048 4.368 4.320 0.001 0.000 0.219 245 A C 1.932 179.531 177.584 0.024 0.000 1.158 245 A CA 1.510 53.612 52.037 0.108 0.000 0.661 245 A CB -0.326 18.699 19.000 0.041 0.000 0.801 245 A HN 0.739 nan 8.150 nan 0.000 0.452 246 S N -1.723 113.965 115.700 -0.020 0.000 2.559 246 S HA 0.434 4.905 4.470 0.001 0.000 0.226 246 S C 0.866 175.376 174.600 -0.149 0.000 1.000 246 S CA 0.165 58.290 58.200 -0.124 0.000 0.948 246 S CB 0.648 63.795 63.200 -0.088 0.000 0.870 246 S HN 0.773 nan 8.310 nan 0.000 0.497 247 G N 1.068 109.859 108.800 -0.016 0.000 3.253 247 G HA2 0.532 4.493 3.960 0.001 0.000 0.175 247 G HA3 0.532 4.493 3.960 0.001 0.000 0.175 247 G C -0.945 174.119 174.900 0.274 0.000 1.098 247 G CA -0.540 44.606 45.100 0.076 0.000 0.790 247 G HN 0.140 nan 8.290 nan 0.000 0.648 248 I N 1.660 122.379 120.570 0.248 0.000 2.441 248 I HA 0.409 4.580 4.170 0.001 0.000 0.287 248 I C -0.276 175.876 176.117 0.059 0.000 1.049 248 I CA 0.046 61.485 61.300 0.232 0.000 1.381 248 I CB 0.880 38.972 38.000 0.153 0.000 1.409 248 I HN 0.116 nan 8.210 nan 0.000 0.523 249 S N 5.310 120.938 115.700 -0.120 0.000 2.383 249 S HA 0.171 4.642 4.470 0.001 0.000 0.196 249 S C -0.157 174.366 174.600 -0.128 0.000 1.364 249 S CA -0.715 57.330 58.200 -0.257 0.000 1.212 249 S CB 0.608 63.422 63.200 -0.643 0.000 1.171 249 S HN 0.573 nan 8.310 nan 0.000 0.456 250 E N 2.470 122.700 120.200 0.050 0.000 2.166 250 E HA 0.219 4.569 4.350 0.001 0.000 0.279 250 E C 0.554 177.267 176.600 0.189 0.000 1.095 250 E CA -0.473 56.000 56.400 0.122 0.000 0.888 250 E CB 0.242 30.036 29.700 0.156 0.000 1.041 250 E HN 0.780 nan 8.360 nan 0.000 0.414 251 C N 3.551 122.921 119.300 0.116 0.000 2.500 251 C HA 0.644 5.105 4.460 0.001 0.000 0.367 251 C C 0.165 175.202 174.990 0.077 0.000 1.283 251 C CA -0.736 58.334 59.018 0.088 0.000 2.456 251 C CB 0.339 28.071 27.740 -0.014 0.000 2.457 251 C HN 0.824 nan 8.230 nan 0.000 0.632 252 R N 0.008 120.484 120.500 -0.040 0.000 2.836 252 R HA 0.677 5.017 4.340 0.001 0.000 0.269 252 R C -1.682 174.466 176.300 -0.253 0.000 1.010 252 R CA -0.452 55.599 56.100 -0.081 0.000 0.930 252 R CB 1.620 31.783 30.300 -0.227 0.000 1.218 252 R HN 0.740 nan 8.270 nan 0.000 0.473 253 F N 1.182 121.014 119.950 -0.196 0.000 2.495 253 F HA 0.464 4.991 4.527 0.001 0.000 0.327 253 F C -0.202 175.446 175.800 -0.254 0.000 1.103 253 F CA -0.805 57.093 58.000 -0.170 0.000 0.949 253 F CB 1.483 40.439 39.000 -0.074 0.000 1.142 253 F HN 0.013 nan 8.300 nan 0.000 0.457 254 L N 3.534 124.687 121.223 -0.116 0.000 2.289 254 L HA 0.432 4.772 4.340 0.001 0.000 0.285 254 L C -0.163 176.615 176.870 -0.154 0.000 1.049 254 L CA -0.762 53.956 54.840 -0.203 0.000 0.804 254 L CB 1.547 43.426 42.059 -0.301 0.000 1.195 254 L HN 0.525 nan 8.230 nan 0.000 0.428 255 K N 4.695 124.954 120.400 -0.234 0.000 2.253 255 K HA 0.542 4.862 4.320 0.001 0.000 0.277 255 K C -1.056 175.330 176.600 -0.356 0.000 1.053 255 K CA -0.403 55.612 56.287 -0.453 0.000 0.892 255 K CB 0.686 32.929 32.500 -0.428 0.000 1.102 255 K HN 0.504 nan 8.250 nan 0.000 0.469 256 I N 4.326 124.672 120.570 -0.374 0.000 2.389 256 I HA 0.370 4.541 4.170 0.001 0.000 0.288 256 I C -0.205 175.716 176.117 -0.327 0.000 0.999 256 I CA -0.824 60.307 61.300 -0.282 0.000 1.129 256 I CB 1.802 39.674 38.000 -0.213 0.000 1.288 256 I HN 0.450 nan 8.210 nan 0.000 0.444 257 R N 5.481 125.792 120.500 -0.314 0.000 2.393 257 R HA 0.313 4.654 4.340 0.001 0.000 0.315 257 R C -0.340 175.712 176.300 -0.413 0.000 0.952 257 R CA -0.363 55.520 56.100 -0.362 0.000 0.842 257 R CB 0.858 30.970 30.300 -0.313 0.000 1.163 257 R HN 0.668 nan 8.270 nan 0.000 0.450 258 E N 2.730 122.574 120.200 -0.593 0.000 2.294 258 E HA -0.290 4.061 4.350 0.001 0.000 0.228 258 E C 0.525 176.444 176.600 -1.135 0.000 1.253 258 E CA 0.748 56.439 56.400 -1.181 0.000 0.716 258 E CB -1.093 28.291 29.700 -0.527 0.000 1.184 258 E HN 1.170 nan 8.360 nan 0.000 0.374 259 G N -0.258 108.081 108.800 -0.768 0.000 2.195 259 G HA2 -0.350 3.610 3.960 0.001 0.000 0.246 259 G HA3 -0.350 3.610 3.960 0.001 0.000 0.246 259 G C 0.248 175.049 174.900 -0.164 0.000 0.984 259 G CA 0.364 45.282 45.100 -0.302 0.000 0.633 259 G HN 0.289 nan 8.290 nan 0.000 0.525 260 R N -0.258 120.121 120.500 -0.202 0.000 2.562 260 R HA 0.646 4.986 4.340 0.001 0.000 0.298 260 R C 0.152 176.379 176.300 -0.123 0.000 0.961 260 R CA -0.931 55.099 56.100 -0.117 0.000 0.881 260 R CB 1.404 31.648 30.300 -0.094 0.000 1.159 260 R HN 0.229 nan 8.270 nan 0.000 0.450 261 I N 4.914 125.441 120.570 -0.072 0.000 2.452 261 I HA 0.025 4.196 4.170 0.001 0.000 0.287 261 I C 1.420 177.494 176.117 -0.071 0.000 1.079 261 I CA 0.393 61.647 61.300 -0.077 0.000 1.387 261 I CB 0.608 38.603 38.000 -0.008 0.000 1.404 261 I HN 0.694 nan 8.210 nan 0.000 0.522 262 I N 2.380 122.884 120.570 -0.111 0.000 4.181 262 I HA 0.391 4.561 4.170 0.001 0.000 0.331 262 I C 0.453 176.524 176.117 -0.077 0.000 1.312 262 I CA -0.057 61.189 61.300 -0.090 0.000 1.146 262 I CB 0.211 38.142 38.000 -0.116 0.000 1.074 262 I HN 0.410 nan 8.210 nan 0.000 0.402 263 K N 1.933 122.273 120.400 -0.101 0.000 2.543 263 K HA 0.400 4.721 4.320 0.001 0.000 0.255 263 K C -1.315 175.200 176.600 -0.141 0.000 0.934 263 K CA -0.418 55.815 56.287 -0.091 0.000 0.810 263 K CB 2.281 34.735 32.500 -0.078 0.000 1.315 263 K HN 0.094 nan 8.250 nan 0.000 0.433 264 E N 3.697 123.791 120.200 -0.176 0.000 2.227 264 E HA 0.301 4.652 4.350 0.001 0.000 0.282 264 E C -0.621 175.631 176.600 -0.580 0.000 1.015 264 E CA -0.428 55.726 56.400 -0.411 0.000 0.823 264 E CB 1.521 30.926 29.700 -0.492 0.000 1.081 264 E HN 0.352 nan 8.360 nan 0.000 0.396 265 I N 4.029 124.286 120.570 -0.521 0.000 2.354 265 I HA 0.212 4.382 4.170 0.001 0.000 0.286 265 I C -0.932 174.958 176.117 -0.378 0.000 1.007 265 I CA -0.664 60.436 61.300 -0.334 0.000 1.167 265 I CB 0.509 38.474 38.000 -0.060 0.000 1.320 265 I HN 0.391 nan 8.210 nan 0.000 0.458 266 F N 7.230 127.207 119.950 0.045 0.000 2.390 266 F HA 0.434 4.961 4.527 0.001 0.000 0.361 266 F C -1.948 173.882 175.800 0.049 0.000 1.124 266 F CA -2.501 55.519 58.000 0.034 0.000 1.149 266 F CB -0.044 38.959 39.000 0.004 0.000 1.160 266 F HN 0.231 nan 8.300 nan 0.000 0.501 267 P HA 0.245 nan 4.420 nan 0.000 0.272 267 P C -0.197 177.177 177.300 0.124 0.000 1.223 267 P CA -0.337 62.856 63.100 0.156 0.000 0.784 267 P CB 0.820 32.636 31.700 0.193 0.000 0.923 268 T N -1.843 112.760 114.554 0.081 0.000 2.940 268 T HA 0.738 5.089 4.350 0.001 0.000 0.288 268 T C 0.493 175.196 174.700 0.004 0.000 1.045 268 T CA -0.019 62.108 62.100 0.045 0.000 1.018 268 T CB 1.488 70.378 68.868 0.036 0.000 1.151 268 T HN 0.736 nan 8.240 nan 0.000 0.529 269 G N 1.034 109.816 108.800 -0.029 0.000 2.545 269 G HA2 -0.164 3.796 3.960 0.001 0.000 0.240 269 G HA3 -0.164 3.796 3.960 0.001 0.000 0.240 269 G C -0.270 174.584 174.900 -0.077 0.000 1.172 269 G CA -0.242 44.807 45.100 -0.085 0.000 0.949 269 G HN 0.887 nan 8.290 nan 0.000 0.574 270 R N 1.661 122.095 120.500 -0.110 0.000 2.429 270 R HA 0.389 4.729 4.340 0.001 0.000 0.302 270 R C 1.281 177.570 176.300 -0.019 0.000 1.268 270 R CA 0.763 56.813 56.100 -0.083 0.000 1.090 270 R CB -0.182 30.044 30.300 -0.122 0.000 1.102 270 R HN 1.246 nan 8.270 nan 0.000 0.522 271 V N 1.178 121.095 119.914 0.005 0.000 3.477 271 V HA 0.182 4.303 4.120 0.001 0.000 0.297 271 V C 1.959 178.095 176.094 0.069 0.000 1.433 271 V CA -0.223 62.107 62.300 0.051 0.000 1.052 271 V CB 0.058 31.917 31.823 0.059 0.000 0.895 271 V HN 0.442 nan 8.190 nan 0.000 0.438 272 K N 0.981 121.410 120.400 0.049 0.000 2.071 272 K HA -0.246 4.075 4.320 0.001 0.000 0.217 272 K C 0.620 177.366 176.600 0.244 0.000 1.054 272 K CA 2.434 58.765 56.287 0.073 0.000 0.937 272 K CB -0.156 32.299 32.500 -0.075 0.000 0.719 272 K HN 0.785 nan 8.250 nan 0.000 0.454 273 H N -1.245 117.926 119.070 0.169 0.000 3.149 273 H HA 0.227 4.784 4.556 0.001 0.000 0.334 273 H C -1.848 173.549 175.328 0.117 0.000 1.000 273 H CA -0.592 55.562 56.048 0.176 0.000 1.415 273 H CB 1.710 31.620 29.762 0.246 0.000 1.819 273 H HN -0.051 nan 8.280 nan 0.000 0.486 274 T N 4.897 119.509 114.554 0.096 0.000 2.991 274 T HA 0.347 4.697 4.350 0.001 0.000 0.303 274 T C -1.066 173.659 174.700 0.042 0.000 1.015 274 T CA -0.963 61.216 62.100 0.131 0.000 1.007 274 T CB 1.646 70.577 68.868 0.105 0.000 1.034 274 T HN 0.740 nan 8.240 nan 0.000 0.446 275 E N 0.987 121.244 120.200 0.094 0.000 2.449 275 E HA 0.553 4.904 4.350 0.001 0.000 0.278 275 E C -1.090 175.526 176.600 0.026 0.000 0.992 275 E CA -1.253 55.172 56.400 0.042 0.000 0.807 275 E CB 1.128 30.876 29.700 0.080 0.000 1.350 275 E HN 0.502 nan 8.360 nan 0.000 0.462 276 E N -0.536 119.663 120.200 -0.002 0.000 2.269 276 E HA -0.211 4.140 4.350 0.001 0.000 0.223 276 E C -0.753 175.835 176.600 -0.019 0.000 1.244 276 E CA 0.447 56.832 56.400 -0.026 0.000 0.713 276 E CB -1.841 27.816 29.700 -0.071 0.000 1.178 276 E HN 0.442 nan 8.360 nan 0.000 0.370 277 c N 0.965 119.556 118.600 -0.015 0.000 2.648 277 c HA 0.105 4.675 4.570 0.001 0.000 0.419 277 c C 1.245 175.369 174.090 0.055 0.000 1.352 277 c CA 0.053 56.399 56.329 0.028 0.000 1.816 277 c CB -0.027 42.508 42.510 0.041 0.000 2.598 277 c HN 0.265 nan 8.230 nan 0.000 0.598 278 T N 3.979 118.604 114.554 0.118 0.000 2.753 278 T HA 0.353 4.704 4.350 0.001 0.000 0.297 278 T C -0.088 174.759 174.700 0.245 0.000 0.981 278 T CA -0.262 61.952 62.100 0.190 0.000 0.956 278 T CB 0.111 69.137 68.868 0.263 0.000 0.936 278 T HN 0.778 nan 8.240 nan 0.000 0.463 279 c N 2.780 121.478 118.600 0.164 0.000 2.454 279 c HA 1.033 5.604 4.570 0.001 0.000 0.336 279 c C 1.006 175.129 174.090 0.054 0.000 1.189 279 c CA -0.513 55.891 56.329 0.124 0.000 1.877 279 c CB 1.104 43.657 42.510 0.072 0.000 2.348 279 c HN 1.113 nan 8.230 nan 0.000 0.508 280 G N 0.094 108.897 108.800 0.005 0.000 2.576 280 G HA2 0.615 4.575 3.960 0.001 0.000 0.290 280 G HA3 0.615 4.575 3.960 0.001 0.000 0.290 280 G C -1.765 172.987 174.900 -0.247 0.000 1.442 280 G CA -0.492 44.590 45.100 -0.030 0.000 0.792 280 G HN 0.420 nan 8.290 nan 0.000 0.491 281 F N 1.397 121.259 119.950 -0.146 0.000 2.424 281 F HA 0.503 5.031 4.527 0.001 0.000 0.356 281 F C 1.487 176.894 175.800 -0.655 0.000 1.110 281 F CA 0.236 58.063 58.000 -0.288 0.000 1.161 281 F CB 1.992 40.915 39.000 -0.128 0.000 1.115 281 F HN 0.599 nan 8.300 nan 0.000 0.507 282 A N 2.528 125.014 122.820 -0.557 0.000 1.970 282 A HA 0.186 4.506 4.320 0.001 0.000 0.216 282 A C 0.811 178.329 177.584 -0.109 0.000 1.170 282 A CA 1.322 53.080 52.037 -0.466 0.000 0.645 282 A CB -0.271 18.608 19.000 -0.201 0.000 0.816 282 A HN 0.717 nan 8.150 nan 0.000 0.447 283 S N -3.376 112.320 115.700 -0.007 0.000 2.683 283 S HA 0.242 4.712 4.470 0.001 0.000 0.269 283 S C -0.093 174.539 174.600 0.053 0.000 1.165 283 S CA -0.316 57.895 58.200 0.017 0.000 0.840 283 S CB 0.090 63.292 63.200 0.003 0.000 1.169 283 S HN 0.033 nan 8.310 nan 0.000 0.490 284 N N 0.690 119.387 118.700 -0.006 0.000 2.519 284 N HA -0.020 4.720 4.740 0.001 0.000 0.186 284 N C 1.168 176.700 175.510 0.038 0.000 1.062 284 N CA 1.123 54.164 53.050 -0.016 0.000 0.910 284 N CB -0.279 38.180 38.487 -0.047 0.000 0.958 284 N HN 0.679 nan 8.380 nan 0.000 0.445 285 K N -0.554 119.865 120.400 0.031 0.000 2.313 285 K HA 0.080 4.400 4.320 0.001 0.000 0.197 285 K C -0.367 176.226 176.600 -0.013 0.000 1.061 285 K CA 0.642 56.934 56.287 0.008 0.000 0.980 285 K CB 0.543 33.038 32.500 -0.008 0.000 0.888 285 K HN -0.106 nan 8.250 nan 0.000 0.502 286 T N 1.049 115.603 114.554 -0.000 0.000 2.881 286 T HA 0.443 4.793 4.350 0.001 0.000 0.290 286 T C -0.642 173.986 174.700 -0.121 0.000 1.000 286 T CA -0.616 61.440 62.100 -0.074 0.000 0.978 286 T CB 1.937 70.766 68.868 -0.065 0.000 0.997 286 T HN 0.015 nan 8.240 nan 0.000 0.443 287 I N 2.766 123.178 120.570 -0.263 0.000 2.377 287 I HA 0.410 4.580 4.170 0.001 0.000 0.293 287 I C 0.187 176.163 176.117 -0.235 0.000 0.987 287 I CA -0.601 60.469 61.300 -0.383 0.000 1.185 287 I CB 1.510 39.160 38.000 -0.583 0.000 1.341 287 I HN 0.571 nan 8.210 nan 0.000 0.455 288 E N 4.892 125.036 120.200 -0.093 0.000 2.277 288 E HA 0.603 4.954 4.350 0.001 0.000 0.266 288 E C -1.576 175.050 176.600 0.043 0.000 0.901 288 E CA -0.704 55.679 56.400 -0.029 0.000 0.782 288 E CB 2.526 32.369 29.700 0.238 0.000 1.228 288 E HN 0.488 nan 8.360 nan 0.000 0.424 289 c N 1.646 120.073 118.600 -0.288 0.000 2.535 289 c HA 0.713 5.284 4.570 0.001 0.000 0.319 289 c C -0.208 173.560 174.090 -0.536 0.000 1.171 289 c CA -0.839 55.403 56.329 -0.144 0.000 1.394 289 c CB 0.880 43.419 42.510 0.048 0.000 1.990 289 c HN 0.794 nan 8.230 nan 0.000 0.466 290 A N 1.952 124.557 122.820 -0.357 0.000 2.252 290 A HA 0.745 5.065 4.320 0.001 0.000 0.309 290 A C -0.064 177.521 177.584 0.002 0.000 1.285 290 A CA -0.145 51.768 52.037 -0.207 0.000 0.900 290 A CB -0.031 18.855 19.000 -0.189 0.000 1.157 290 A HN 1.006 nan 8.150 nan 0.000 0.536 291 c N 0.891 119.509 118.600 0.030 0.000 2.967 291 c HA 0.811 5.381 4.570 0.001 0.000 0.372 291 c C 0.398 174.517 174.090 0.048 0.000 1.455 291 c CA -0.854 55.504 56.329 0.049 0.000 1.638 291 c CB 1.342 43.893 42.510 0.067 0.000 2.096 291 c HN 0.942 nan 8.230 nan 0.000 0.466 292 R N 1.153 121.682 120.500 0.049 0.000 2.387 292 R HA 0.402 4.743 4.340 0.001 0.000 0.314 292 R C -1.511 174.848 176.300 0.098 0.000 0.958 292 R CA -0.043 56.080 56.100 0.038 0.000 0.846 292 R CB 0.771 31.072 30.300 0.003 0.000 1.147 292 R HN 0.831 nan 8.270 nan 0.000 0.447 293 D N 3.143 123.565 120.400 0.037 0.000 2.373 293 D HA 0.068 4.708 4.640 0.001 0.000 0.227 293 D C -0.213 175.933 176.300 -0.257 0.000 1.091 293 D CA -0.263 53.720 54.000 -0.029 0.000 0.840 293 D CB 1.395 42.209 40.800 0.024 0.000 1.060 293 D HN 0.613 nan 8.370 nan 0.000 0.502 294 N N 1.653 120.007 118.700 -0.577 0.000 2.336 294 N HA 0.032 4.772 4.740 0.001 0.000 0.189 294 N C 0.412 175.621 175.510 -0.501 0.000 1.113 294 N CA 0.334 53.134 53.050 -0.417 0.000 0.858 294 N CB 0.523 38.869 38.487 -0.235 0.000 0.970 294 N HN 0.158 nan 8.380 nan 0.000 0.471 295 S N -1.596 113.677 115.700 -0.712 0.000 2.931 295 S HA 0.171 4.642 4.470 0.001 0.000 0.251 295 S C 0.694 174.915 174.600 -0.632 0.000 1.078 295 S CA -0.099 57.653 58.200 -0.747 0.000 0.835 295 S CB -0.025 62.465 63.200 -1.184 0.000 0.798 295 S HN 0.261 nan 8.310 nan 0.000 0.495 296 Y N 1.697 121.901 120.300 -0.160 0.000 2.522 296 Y HA 0.456 5.006 4.550 0.001 0.000 0.277 296 Y C 1.174 177.007 175.900 -0.111 0.000 1.104 296 Y CA 0.234 58.272 58.100 -0.103 0.000 1.260 296 Y CB 0.261 38.682 38.460 -0.065 0.000 1.151 296 Y HN 0.194 nan 8.280 nan 0.000 0.539 297 T N -1.265 113.288 114.554 -0.000 0.000 2.894 297 T HA 0.652 5.003 4.350 0.001 0.000 0.309 297 T C 0.214 174.852 174.700 -0.103 0.000 1.208 297 T CA -0.117 61.948 62.100 -0.059 0.000 1.016 297 T CB 1.527 70.370 68.868 -0.043 0.000 1.192 297 T HN 0.014 nan 8.240 nan 0.000 0.491 298 A N 2.581 125.303 122.820 -0.162 0.000 2.238 298 A HA 0.358 4.679 4.320 0.001 0.000 0.210 298 A C 0.778 178.285 177.584 -0.130 0.000 1.179 298 A CA 0.212 52.160 52.037 -0.149 0.000 0.827 298 A CB -0.167 18.728 19.000 -0.175 0.000 0.856 298 A HN 0.705 nan 8.150 nan 0.000 0.488 299 K N 1.077 121.377 120.400 -0.167 0.000 2.326 299 K HA 0.253 4.573 4.320 0.001 0.000 0.275 299 K C -0.327 176.266 176.600 -0.012 0.000 1.018 299 K CA -0.163 56.085 56.287 -0.064 0.000 0.962 299 K CB 0.671 33.129 32.500 -0.071 0.000 0.953 299 K HN 0.264 nan 8.250 nan 0.000 0.475 300 R N 3.294 123.804 120.500 0.016 0.000 2.298 300 R HA 0.148 4.488 4.340 0.001 0.000 0.310 300 R C -2.322 174.046 176.300 0.112 0.000 1.068 300 R CA -1.985 54.145 56.100 0.049 0.000 0.957 300 R CB 0.338 30.662 30.300 0.040 0.000 1.003 300 R HN 0.353 nan 8.270 nan 0.000 0.454 301 P HA -0.120 nan 4.420 nan 0.000 0.262 301 P C -0.983 176.467 177.300 0.249 0.000 1.182 301 P CA 0.634 63.830 63.100 0.160 0.000 0.761 301 P CB 0.242 32.024 31.700 0.136 0.000 0.795 302 F N 4.358 124.420 119.950 0.187 0.000 2.427 302 F HA 0.347 4.875 4.527 0.001 0.000 0.348 302 F C -0.601 175.453 175.800 0.424 0.000 1.125 302 F CA -0.784 57.380 58.000 0.272 0.000 0.989 302 F CB 1.080 40.269 39.000 0.313 0.000 1.165 302 F HN -0.040 nan 8.300 nan 0.000 0.442 303 V N 6.119 126.075 119.914 0.070 0.000 2.465 303 V HA 0.336 4.457 4.120 0.001 0.000 0.279 303 V C -0.441 175.681 176.094 0.047 0.000 1.045 303 V CA -0.734 61.650 62.300 0.141 0.000 0.938 303 V CB 1.486 33.359 31.823 0.084 0.000 0.986 303 V HN 0.583 nan 8.190 nan 0.000 0.467 304 K N 5.217 125.734 120.400 0.194 0.000 2.425 304 K HA 0.527 4.847 4.320 0.001 0.000 0.259 304 K C -1.078 175.478 176.600 -0.074 0.000 0.978 304 K CA -0.433 55.871 56.287 0.028 0.000 0.883 304 K CB 1.900 34.395 32.500 -0.009 0.000 1.110 304 K HN 0.525 nan 8.250 nan 0.000 0.436 305 L N 3.782 124.864 121.223 -0.236 0.000 2.276 305 L HA 0.295 4.636 4.340 0.001 0.000 0.286 305 L C -0.584 176.113 176.870 -0.287 0.000 1.024 305 L CA -0.688 53.939 54.840 -0.356 0.000 0.826 305 L CB 0.773 42.445 42.059 -0.646 0.000 1.211 305 L HN 0.587 nan 8.230 nan 0.000 0.422 306 N N 3.889 122.471 118.700 -0.196 0.000 2.411 306 N HA 0.036 4.776 4.740 0.001 0.000 0.259 306 N C 0.672 176.064 175.510 -0.197 0.000 1.103 306 N CA -0.234 52.726 53.050 -0.151 0.000 0.954 306 N CB 1.823 40.266 38.487 -0.073 0.000 1.085 306 N HN 0.542 nan 8.380 nan 0.000 0.485 307 V N 1.170 120.952 119.914 -0.219 0.000 3.406 307 V HA 0.137 4.257 4.120 0.001 0.000 0.263 307 V C 1.373 177.450 176.094 -0.030 0.000 1.172 307 V CA 0.952 63.102 62.300 -0.250 0.000 1.140 307 V CB -0.439 31.209 31.823 -0.292 0.000 0.784 307 V HN 0.550 nan 8.190 nan 0.000 0.467 308 E N 1.742 121.928 120.200 -0.023 0.000 2.102 308 E HA -0.053 4.298 4.350 0.001 0.000 0.190 308 E C 2.207 178.814 176.600 0.012 0.000 0.971 308 E CA 1.513 57.919 56.400 0.010 0.000 0.821 308 E CB -0.045 29.657 29.700 0.004 0.000 0.777 308 E HN 0.824 nan 8.360 nan 0.000 0.460 309 T N -1.816 112.736 114.554 -0.003 0.000 3.060 309 T HA 0.027 4.377 4.350 0.001 0.000 0.249 309 T C 0.054 174.759 174.700 0.007 0.000 1.079 309 T CA 0.018 62.121 62.100 0.005 0.000 1.013 309 T CB 0.112 68.982 68.868 0.003 0.000 0.975 309 T HN -0.122 nan 8.240 nan 0.000 0.518 310 D N 2.402 122.800 120.400 -0.004 0.000 2.697 310 D HA -0.115 4.526 4.640 0.001 0.000 0.238 310 D C -0.178 176.113 176.300 -0.016 0.000 1.152 310 D CA 1.470 55.474 54.000 0.008 0.000 0.666 310 D CB -1.695 39.145 40.800 0.067 0.000 1.037 310 D HN 0.804 nan 8.370 nan 0.000 0.423 311 T N -2.680 111.847 114.554 -0.046 0.000 2.841 311 T HA 0.807 5.158 4.350 0.001 0.000 0.283 311 T C -0.129 174.529 174.700 -0.069 0.000 1.000 311 T CA -0.477 61.607 62.100 -0.026 0.000 0.977 311 T CB 2.583 71.454 68.868 0.004 0.000 0.979 311 T HN 0.297 nan 8.240 nan 0.000 0.446 312 A N 2.094 124.882 122.820 -0.053 0.000 2.356 312 A HA 0.863 5.183 4.320 0.001 0.000 0.323 312 A C -0.499 177.109 177.584 0.040 0.000 1.119 312 A CA -0.860 51.133 52.037 -0.074 0.000 0.790 312 A CB 1.551 20.417 19.000 -0.223 0.000 1.273 312 A HN 0.974 nan 8.150 nan 0.000 0.452 313 E N 0.984 121.250 120.200 0.111 0.000 2.292 313 E HA 0.638 4.988 4.350 0.001 0.000 0.272 313 E C -1.764 174.978 176.600 0.237 0.000 0.881 313 E CA -0.470 56.031 56.400 0.168 0.000 0.754 313 E CB 1.537 31.400 29.700 0.271 0.000 1.201 313 E HN 0.599 nan 8.360 nan 0.000 0.425 314 I N 3.462 124.068 120.570 0.061 0.000 2.498 314 I HA 0.572 4.742 4.170 0.001 0.000 0.290 314 I C -0.275 175.679 176.117 -0.271 0.000 1.032 314 I CA -0.815 60.519 61.300 0.057 0.000 1.073 314 I CB 1.914 39.973 38.000 0.098 0.000 1.251 314 I HN 0.380 nan 8.210 nan 0.000 0.426 315 R N 4.935 125.192 120.500 -0.405 0.000 2.707 315 R HA 0.601 4.941 4.340 0.001 0.000 0.272 315 R C -1.277 174.914 176.300 -0.181 0.000 1.011 315 R CA -1.103 54.644 56.100 -0.589 0.000 0.893 315 R CB 2.580 32.084 30.300 -1.327 0.000 1.233 315 R HN 0.464 nan 8.270 nan 0.000 0.464 316 L N 2.625 123.787 121.223 -0.102 0.000 2.485 316 L HA 0.164 4.504 4.340 0.001 0.000 0.275 316 L C 0.664 177.593 176.870 0.099 0.000 1.207 316 L CA 0.284 55.141 54.840 0.029 0.000 0.855 316 L CB 0.152 42.203 42.059 -0.014 0.000 1.114 316 L HN 0.433 nan 8.230 nan 0.000 0.485 317 M N 2.154 121.832 119.600 0.130 0.000 2.284 317 M HA -0.082 4.398 4.480 0.001 0.000 0.351 317 M C 1.026 177.334 176.300 0.013 0.000 1.443 317 M CA 0.115 55.435 55.300 0.033 0.000 1.031 317 M CB 0.496 33.061 32.600 -0.059 0.000 1.893 317 M HN 0.776 nan 8.290 nan 0.000 0.456 318 c N 2.410 121.008 118.600 -0.005 0.000 2.495 318 c HA -0.010 4.560 4.570 0.001 0.000 0.275 318 c C 1.674 175.765 174.090 0.002 0.000 1.392 318 c CA 0.449 56.784 56.329 0.011 0.000 1.766 318 c CB -0.458 42.055 42.510 0.005 0.000 1.933 318 c HN 0.901 nan 8.230 nan 0.000 0.519 319 T N 1.160 115.671 114.554 -0.072 0.000 2.946 319 T HA -0.045 4.306 4.350 0.001 0.000 0.312 319 T C 1.245 175.850 174.700 -0.159 0.000 1.066 319 T CA 0.808 62.827 62.100 -0.136 0.000 1.138 319 T CB 0.444 69.172 68.868 -0.233 0.000 1.014 319 T HN 0.770 nan 8.240 nan 0.000 0.544 320 E N 1.909 121.942 120.200 -0.278 0.000 2.347 320 E HA -0.028 4.322 4.350 0.001 0.000 0.196 320 E C 0.483 176.461 176.600 -1.037 0.000 1.008 320 E CA 0.496 56.540 56.400 -0.593 0.000 0.852 320 E CB -0.136 29.355 29.700 -0.350 0.000 0.783 320 E HN 0.484 nan 8.360 nan 0.000 0.505 321 T N 2.513 116.701 114.554 -0.610 0.000 3.688 321 T HA 0.094 4.444 4.350 0.001 0.000 0.307 321 T C -0.947 173.467 174.700 -0.476 0.000 1.382 321 T CA -0.410 61.360 62.100 -0.549 0.000 1.136 321 T CB -0.654 67.943 68.868 -0.452 0.000 1.207 321 T HN 0.083 nan 8.240 nan 0.000 0.854 322 Y N 1.663 121.836 120.300 -0.212 0.000 2.632 322 Y HA 0.106 4.657 4.550 0.001 0.000 0.329 322 Y C 1.245 177.018 175.900 -0.211 0.000 1.174 322 Y CA -1.132 56.856 58.100 -0.187 0.000 1.469 322 Y CB -0.019 38.365 38.460 -0.125 0.000 1.242 322 Y HN 0.456 nan 8.280 nan 0.000 0.540 323 L N 1.107 122.296 121.223 -0.056 0.000 2.554 323 L HA 0.111 4.451 4.340 0.001 0.000 0.225 323 L C 0.686 177.528 176.870 -0.046 0.000 1.104 323 L CA 0.101 54.872 54.840 -0.115 0.000 0.866 323 L CB 0.005 41.971 42.059 -0.155 0.000 1.047 323 L HN 0.555 nan 8.230 nan 0.000 0.468 324 D N 0.281 120.667 120.400 -0.023 0.000 2.360 324 D HA 0.207 4.847 4.640 0.001 0.000 0.242 324 D C -0.330 175.954 176.300 -0.027 0.000 1.184 324 D CA 0.503 54.487 54.000 -0.026 0.000 0.930 324 D CB 1.233 42.010 40.800 -0.039 0.000 1.161 324 D HN -0.145 nan 8.370 nan 0.000 0.447 325 T N 2.437 116.969 114.554 -0.038 0.000 3.031 325 T HA 0.419 4.770 4.350 0.001 0.000 0.305 325 T C -2.515 172.145 174.700 -0.066 0.000 0.985 325 T CA -1.090 60.981 62.100 -0.048 0.000 1.008 325 T CB 2.083 70.919 68.868 -0.052 0.000 1.005 325 T HN 0.166 nan 8.240 nan 0.000 0.444 326 P HA 0.584 nan 4.420 nan 0.000 0.277 326 P C -0.650 176.623 177.300 -0.046 0.000 1.271 326 P CA -0.795 62.271 63.100 -0.056 0.000 0.795 326 P CB 0.632 32.296 31.700 -0.060 0.000 1.101 327 R N -1.518 118.966 120.500 -0.028 0.000 2.634 327 R HA 0.558 4.898 4.340 0.001 0.000 0.263 327 R C -3.131 173.177 176.300 0.014 0.000 1.060 327 R CA -1.857 54.238 56.100 -0.008 0.000 0.898 327 R CB 0.718 31.045 30.300 0.044 0.000 1.253 327 R HN 0.173 nan 8.270 nan 0.000 0.461 328 P HA 0.109 nan 4.420 nan 0.000 0.277 328 P C -0.791 176.583 177.300 0.123 0.000 1.276 328 P CA -0.220 62.908 63.100 0.048 0.000 0.788 328 P CB 0.348 32.059 31.700 0.019 0.000 1.114 329 D N -0.123 120.331 120.400 0.091 0.000 2.390 329 D HA 0.021 4.661 4.640 0.001 0.000 0.236 329 D C -0.089 176.267 176.300 0.094 0.000 1.189 329 D CA 0.555 54.596 54.000 0.068 0.000 0.887 329 D CB -0.122 40.699 40.800 0.035 0.000 1.198 329 D HN 0.277 nan 8.370 nan 0.000 0.444 330 D N -0.248 120.118 120.400 -0.057 0.000 2.458 330 D HA 0.301 4.941 4.640 0.001 0.000 0.243 330 D C 1.541 177.722 176.300 -0.199 0.000 1.146 330 D CA 0.671 54.493 54.000 -0.298 0.000 0.877 330 D CB 0.651 41.280 40.800 -0.286 0.000 1.176 330 D HN 0.577 nan 8.370 nan 0.000 0.461 331 G N 1.903 110.514 108.800 -0.315 0.000 2.189 331 G HA2 -0.372 3.588 3.960 0.001 0.000 0.267 331 G HA3 -0.372 3.588 3.960 0.001 0.000 0.267 331 G C 1.192 176.167 174.900 0.126 0.000 0.975 331 G CA 1.008 46.086 45.100 -0.037 0.000 0.644 331 G HN 0.594 nan 8.290 nan 0.000 0.537 332 S N -0.597 115.225 115.700 0.203 0.000 2.489 332 S HA 0.268 4.739 4.470 0.001 0.000 0.228 332 S C 1.205 175.866 174.600 0.102 0.000 0.995 332 S CA 0.504 58.778 58.200 0.124 0.000 0.934 332 S CB -0.050 63.209 63.200 0.099 0.000 0.771 332 S HN 0.605 nan 8.310 nan 0.000 0.522 333 I N 4.280 124.939 120.570 0.149 0.000 2.483 333 I HA 0.082 4.253 4.170 0.001 0.000 0.291 333 I C 0.930 177.072 176.117 0.041 0.000 1.112 333 I CA -0.227 61.083 61.300 0.018 0.000 1.350 333 I CB -0.113 37.791 38.000 -0.161 0.000 1.419 333 I HN 0.245 nan 8.210 nan 0.000 0.523 334 T N 2.905 117.466 114.554 0.012 0.000 2.868 334 T HA 0.666 5.016 4.350 0.001 0.000 0.292 334 T C 0.507 175.205 174.700 -0.003 0.000 1.028 334 T CA 0.103 62.208 62.100 0.009 0.000 1.059 334 T CB 1.676 70.544 68.868 0.001 0.000 0.991 334 T HN 1.074 nan 8.240 nan 0.000 0.531 335 G N 1.962 110.761 108.800 -0.002 0.000 2.566 335 G HA2 0.134 4.094 3.960 0.001 0.000 0.599 335 G HA3 0.134 4.094 3.960 0.001 0.000 0.599 335 G C -2.785 172.111 174.900 -0.007 0.000 1.292 335 G CA -0.532 44.563 45.100 -0.010 0.000 0.922 335 G HN 0.892 nan 8.290 nan 0.000 0.514 336 P HA 0.373 nan 4.420 nan 0.000 0.289 336 P C 1.415 178.708 177.300 -0.012 0.000 1.299 336 P CA 0.132 63.225 63.100 -0.012 0.000 0.766 336 P CB 0.255 31.944 31.700 -0.018 0.000 1.226 337 c N -0.182 118.412 118.600 -0.009 0.000 2.403 337 c HA -0.121 4.449 4.570 0.001 0.000 0.277 337 c C 2.208 176.280 174.090 -0.029 0.000 1.248 337 c CA 1.285 57.609 56.329 -0.007 0.000 1.762 337 c CB -1.473 41.037 42.510 -0.000 0.000 2.014 337 c HN 0.650 nan 8.230 nan 0.000 0.486 338 E N 0.870 121.042 120.200 -0.046 0.000 2.502 338 E HA 0.044 4.394 4.350 0.001 0.000 0.194 338 E C 0.442 177.003 176.600 -0.066 0.000 1.062 338 E CA 0.233 56.592 56.400 -0.068 0.000 0.867 338 E CB -0.224 29.426 29.700 -0.083 0.000 0.888 338 E HN 0.428 nan 8.360 nan 0.000 0.510 339 S N 2.065 117.731 115.700 -0.056 0.000 2.564 339 S HA 0.104 4.574 4.470 0.001 0.000 0.278 339 S C 0.973 175.524 174.600 -0.082 0.000 1.333 339 S CA -0.619 57.544 58.200 -0.062 0.000 1.048 339 S CB 0.910 64.079 63.200 -0.051 0.000 0.900 339 S HN 0.201 nan 8.310 nan 0.000 0.505 340 N N 2.668 121.320 118.700 -0.080 0.000 2.047 340 N HA -0.053 4.687 4.740 0.001 0.000 0.193 340 N C 1.694 177.119 175.510 -0.142 0.000 1.055 340 N CA 1.597 54.597 53.050 -0.084 0.000 0.847 340 N CB -0.596 37.869 38.487 -0.036 0.000 1.038 340 N HN 0.687 nan 8.380 nan 0.000 0.427 341 G N -0.070 108.646 108.800 -0.140 0.000 2.797 341 G HA2 0.072 4.032 3.960 0.001 0.000 0.211 341 G HA3 0.072 4.032 3.960 0.001 0.000 0.211 341 G C -0.055 174.800 174.900 -0.075 0.000 1.236 341 G CA -0.015 45.035 45.100 -0.083 0.000 0.833 341 G HN 0.141 nan 8.290 nan 0.000 0.624 342 D N -0.246 120.096 120.400 -0.096 0.000 2.326 342 D HA 0.441 5.081 4.640 0.001 0.000 0.251 342 D C 0.057 176.302 176.300 -0.092 0.000 1.023 342 D CA -0.481 53.474 54.000 -0.075 0.000 0.966 342 D CB 1.569 42.335 40.800 -0.056 0.000 1.156 342 D HN 0.141 nan 8.370 nan 0.000 0.494 343 K N -0.309 120.048 120.400 -0.071 0.000 3.069 343 K HA -0.188 4.133 4.320 0.001 0.000 0.267 343 K C 1.115 177.661 176.600 -0.090 0.000 1.082 343 K CA 0.573 56.817 56.287 -0.073 0.000 0.782 343 K CB -1.156 31.307 32.500 -0.063 0.000 1.230 343 K HN 0.622 nan 8.250 nan 0.000 0.488 344 G N 0.293 109.037 108.800 -0.093 0.000 2.464 344 G HA2 -0.094 3.867 3.960 0.001 0.000 0.217 344 G HA3 -0.094 3.867 3.960 0.001 0.000 0.217 344 G C 0.314 175.127 174.900 -0.144 0.000 1.138 344 G CA 0.440 45.475 45.100 -0.108 0.000 0.793 344 G HN 0.469 nan 8.290 nan 0.000 0.539 345 S N 0.245 115.859 115.700 -0.144 0.000 2.549 345 S HA 0.529 5.000 4.470 0.001 0.000 0.283 345 S C 0.632 175.148 174.600 -0.140 0.000 1.320 345 S CA 0.150 58.248 58.200 -0.171 0.000 1.058 345 S CB 0.968 64.083 63.200 -0.140 0.000 0.882 345 S HN 1.713 nan 8.310 nan 0.000 0.498 346 G N 1.475 110.184 108.800 -0.151 0.000 2.757 346 G HA2 0.455 4.415 3.960 0.001 0.000 0.638 346 G HA3 0.455 4.415 3.960 0.001 0.000 0.638 346 G C -0.077 174.758 174.900 -0.108 0.000 1.344 346 G CA -0.416 44.617 45.100 -0.111 0.000 0.855 346 G HN 2.434 nan 8.290 nan 0.000 0.537 347 G N -1.597 107.157 108.800 -0.075 0.000 2.337 347 G HA2 0.640 4.600 3.960 0.001 0.000 0.298 347 G HA3 0.640 4.600 3.960 0.001 0.000 0.298 347 G C -1.405 173.478 174.900 -0.028 0.000 1.335 347 G CA 0.226 45.289 45.100 -0.061 0.000 0.875 347 G HN 2.045 nan 8.290 nan 0.000 0.579 348 I N -0.554 119.994 120.570 -0.038 0.000 2.842 348 I HA 0.519 4.690 4.170 0.001 0.000 0.297 348 I C -0.496 175.523 176.117 -0.163 0.000 1.380 348 I CA -0.983 60.294 61.300 -0.038 0.000 1.018 348 I CB 2.113 40.121 38.000 0.013 0.000 1.311 348 I HN 0.650 nan 8.210 nan 0.000 0.439 349 K N 4.121 124.227 120.400 -0.489 0.000 2.368 349 K HA 0.499 4.820 4.320 0.001 0.000 0.282 349 K C -0.338 176.207 176.600 -0.091 0.000 1.035 349 K CA -0.000 56.041 56.287 -0.409 0.000 0.973 349 K CB 0.904 32.933 32.500 -0.786 0.000 0.957 349 K HN 0.764 nan 8.250 nan 0.000 0.474 350 G N 1.989 110.802 108.800 0.021 0.000 2.452 350 G HA2 0.506 4.467 3.960 0.001 0.000 0.324 350 G HA3 0.506 4.467 3.960 0.001 0.000 0.324 350 G C -0.424 174.598 174.900 0.203 0.000 1.214 350 G CA -0.901 44.269 45.100 0.118 0.000 0.947 350 G HN 0.727 nan 8.290 nan 0.000 0.478 351 G N -0.802 108.131 108.800 0.222 0.000 2.527 351 G HA2 0.528 4.489 3.960 0.001 0.000 0.248 351 G HA3 0.528 4.489 3.960 0.001 0.000 0.248 351 G C -1.186 173.918 174.900 0.340 0.000 1.231 351 G CA -0.155 45.092 45.100 0.246 0.000 0.838 351 G HN 0.954 nan 8.290 nan 0.000 0.570 352 F N 1.223 121.220 119.950 0.078 0.000 2.656 352 F HA 0.506 5.033 4.527 0.001 0.000 0.326 352 F C -1.478 174.287 175.800 -0.059 0.000 1.109 352 F CA -1.044 56.922 58.000 -0.057 0.000 1.086 352 F CB 0.933 39.922 39.000 -0.019 0.000 1.324 352 F HN 0.647 nan 8.300 nan 0.000 0.511 353 V N 5.205 124.705 119.914 -0.691 0.000 3.178 353 V HA 0.555 4.675 4.120 0.001 0.000 0.302 353 V C -1.673 174.075 176.094 -0.578 0.000 1.262 353 V CA -0.567 61.400 62.300 -0.554 0.000 1.030 353 V CB 2.603 34.358 31.823 -0.114 0.000 1.074 353 V HN 0.861 nan 8.190 nan 0.000 0.438 354 H N 2.795 121.722 119.070 -0.239 0.000 2.459 354 H HA 0.540 5.097 4.556 0.001 0.000 0.332 354 H C -0.379 175.013 175.328 0.106 0.000 1.094 354 H CA -0.165 55.844 56.048 -0.065 0.000 1.224 354 H CB 1.586 31.306 29.762 -0.069 0.000 1.449 354 H HN 0.630 nan 8.280 nan 0.000 0.484 355 Q N 3.640 123.650 119.800 0.351 0.000 2.398 355 Q HA 0.293 4.634 4.340 0.001 0.000 0.251 355 Q C -0.753 175.410 176.000 0.273 0.000 0.999 355 Q CA -0.857 55.146 55.803 0.332 0.000 0.874 355 Q CB 0.462 29.527 28.738 0.546 0.000 1.215 355 Q HN 0.596 nan 8.270 nan 0.000 0.470 356 R N 4.077 124.692 120.500 0.192 0.000 2.196 356 R HA 0.370 4.710 4.340 0.001 0.000 0.340 356 R C -0.517 175.855 176.300 0.120 0.000 1.043 356 R CA 0.112 56.298 56.100 0.145 0.000 0.883 356 R CB 0.829 31.186 30.300 0.095 0.000 1.078 356 R HN 0.566 nan 8.270 nan 0.000 0.462 357 M N 0.993 120.667 119.600 0.123 0.000 2.705 357 M HA 0.370 4.850 4.480 0.001 0.000 0.311 357 M C 1.216 177.553 176.300 0.062 0.000 1.214 357 M CA -0.486 54.868 55.300 0.090 0.000 0.920 357 M CB 1.740 34.400 32.600 0.100 0.000 1.687 357 M HN 0.662 nan 8.290 nan 0.000 0.481 358 A N 0.298 123.143 122.820 0.041 0.000 1.859 358 A HA -0.156 4.165 4.320 0.001 0.000 0.218 358 A C 1.578 179.179 177.584 0.028 0.000 1.242 358 A CA 2.367 54.420 52.037 0.026 0.000 0.661 358 A CB -0.895 18.115 19.000 0.017 0.000 0.842 358 A HN 0.728 nan 8.150 nan 0.000 0.455 359 S N -0.606 115.110 115.700 0.027 0.000 2.526 359 S HA 0.387 4.858 4.470 0.001 0.000 0.245 359 S C -0.140 174.482 174.600 0.037 0.000 1.103 359 S CA -0.274 57.942 58.200 0.026 0.000 1.095 359 S CB -0.189 63.020 63.200 0.014 0.000 0.826 359 S HN 0.527 nan 8.310 nan 0.000 0.468 360 K N 1.258 121.694 120.400 0.060 0.000 2.557 360 K HA 0.458 4.778 4.320 0.001 0.000 0.257 360 K C -1.958 174.729 176.600 0.144 0.000 0.933 360 K CA -0.507 55.835 56.287 0.091 0.000 0.820 360 K CB 1.705 34.246 32.500 0.069 0.000 1.330 360 K HN 0.220 nan 8.250 nan 0.000 0.432 361 I N 1.973 122.647 120.570 0.173 0.000 2.530 361 I HA 0.604 4.775 4.170 0.001 0.000 0.297 361 I C -0.450 175.818 176.117 0.252 0.000 1.011 361 I CA -0.515 60.908 61.300 0.206 0.000 1.107 361 I CB 1.844 39.946 38.000 0.170 0.000 1.285 361 I HN 0.745 nan 8.210 nan 0.000 0.436 362 G N 6.278 115.210 108.800 0.220 0.000 2.530 362 G HA2 0.592 4.552 3.960 0.001 0.000 0.316 362 G HA3 0.592 4.552 3.960 0.001 0.000 0.316 362 G C -1.177 173.630 174.900 -0.154 0.000 1.298 362 G CA -0.681 44.346 45.100 -0.122 0.000 0.948 362 G HN 0.596 nan 8.290 nan 0.000 0.486 363 R N 1.390 121.652 120.500 -0.397 0.000 2.337 363 R HA 0.290 4.630 4.340 0.001 0.000 0.319 363 R C -1.343 174.613 176.300 -0.573 0.000 0.954 363 R CA -0.560 55.350 56.100 -0.318 0.000 0.840 363 R CB 1.831 32.097 30.300 -0.057 0.000 1.164 363 R HN 0.527 nan 8.270 nan 0.000 0.472 364 W N 2.859 123.884 121.300 -0.460 0.000 2.417 364 W HA 0.396 5.057 4.660 0.001 0.000 0.317 364 W C -0.285 176.020 176.519 -0.356 0.000 1.121 364 W CA -0.118 56.992 57.345 -0.391 0.000 1.208 364 W CB 0.753 29.936 29.460 -0.461 0.000 1.253 364 W HN 0.420 nan 8.180 nan 0.000 0.533 365 Y N 0.900 121.325 120.300 0.208 0.000 2.588 365 Y HA 0.569 5.119 4.550 0.001 0.000 0.343 365 Y C 0.101 176.104 175.900 0.171 0.000 1.065 365 Y CA -1.329 56.890 58.100 0.198 0.000 1.038 365 Y CB 2.239 40.760 38.460 0.101 0.000 1.297 365 Y HN 0.310 nan 8.280 nan 0.000 0.467 366 S N 1.722 117.612 115.700 0.318 0.000 2.548 366 S HA 0.948 5.419 4.470 0.001 0.000 0.286 366 S C -1.134 173.567 174.600 0.168 0.000 1.098 366 S CA -1.032 57.310 58.200 0.237 0.000 0.930 366 S CB 2.657 65.942 63.200 0.142 0.000 1.070 366 S HN 0.863 nan 8.310 nan 0.000 0.480 367 R N -0.385 120.211 120.500 0.160 0.000 2.739 367 R HA 0.654 4.994 4.340 0.001 0.000 0.271 367 R C -0.656 175.707 176.300 0.104 0.000 1.010 367 R CA -0.760 55.386 56.100 0.076 0.000 0.897 367 R CB 0.655 30.921 30.300 -0.058 0.000 1.236 367 R HN 0.736 nan 8.270 nan 0.000 0.466 368 T N -0.194 114.399 114.554 0.065 0.000 2.903 368 T HA 0.051 4.401 4.350 0.001 0.000 0.314 368 T C 1.046 175.786 174.700 0.066 0.000 1.078 368 T CA -0.413 61.723 62.100 0.060 0.000 1.114 368 T CB 0.554 69.436 68.868 0.023 0.000 0.987 368 T HN 0.616 nan 8.240 nan 0.000 0.548 369 M N 1.797 121.434 119.600 0.062 0.000 2.200 369 M HA 0.123 4.604 4.480 0.001 0.000 0.265 369 M C 1.473 177.797 176.300 0.039 0.000 1.066 369 M CA 0.936 56.271 55.300 0.059 0.000 1.127 369 M CB -0.490 32.137 32.600 0.046 0.000 1.379 369 M HN 0.823 nan 8.290 nan 0.000 0.420 370 S N -0.116 115.599 115.700 0.024 0.000 2.565 370 S HA 0.114 4.585 4.470 0.001 0.000 0.276 370 S C 0.986 175.586 174.600 0.001 0.000 1.326 370 S CA -0.310 57.896 58.200 0.010 0.000 1.045 370 S CB 0.694 63.894 63.200 -0.000 0.000 0.918 370 S HN 0.363 nan 8.310 nan 0.000 0.505 371 K N 2.270 122.670 120.400 -0.000 0.000 2.296 371 K HA 0.018 4.338 4.320 0.001 0.000 0.200 371 K C 1.344 177.933 176.600 -0.019 0.000 1.048 371 K CA 1.262 57.547 56.287 -0.004 0.000 0.966 371 K CB 0.022 32.525 32.500 0.005 0.000 0.754 371 K HN 0.631 nan 8.250 nan 0.000 0.466 372 T N 0.054 114.592 114.554 -0.027 0.000 3.026 372 T HA 0.111 4.462 4.350 0.001 0.000 0.245 372 T C 0.423 175.084 174.700 -0.064 0.000 1.004 372 T CA 0.235 62.310 62.100 -0.042 0.000 1.069 372 T CB 0.450 69.298 68.868 -0.033 0.000 1.005 372 T HN -0.004 nan 8.240 nan 0.000 0.472 373 K N 1.282 121.645 120.400 -0.061 0.000 2.139 373 K HA 0.487 4.807 4.320 0.001 0.000 0.243 373 K C -0.096 176.431 176.600 -0.121 0.000 0.983 373 K CA -0.742 55.492 56.287 -0.089 0.000 0.890 373 K CB 1.290 33.760 32.500 -0.049 0.000 1.090 373 K HN -0.068 nan 8.250 nan 0.000 0.445 374 R N 1.467 121.835 120.500 -0.220 0.000 4.609 374 R HA 0.185 4.526 4.340 0.001 0.000 0.235 374 R C -0.442 175.816 176.300 -0.070 0.000 1.836 374 R CA 0.008 55.929 56.100 -0.299 0.000 1.564 374 R CB -0.090 29.651 30.300 -0.932 0.000 1.382 374 R HN 0.232 nan 8.270 nan 0.000 0.776 375 M N 0.566 120.165 119.600 -0.003 0.000 2.311 375 M HA 0.372 4.853 4.480 0.001 0.000 0.325 375 M C 0.566 176.899 176.300 0.054 0.000 1.061 375 M CA -0.404 54.929 55.300 0.056 0.000 0.957 375 M CB 1.512 34.137 32.600 0.040 0.000 1.646 375 M HN 0.515 nan 8.290 nan 0.000 0.434 376 G N 2.938 111.781 108.800 0.072 0.000 2.814 376 G HA2 -0.006 3.954 3.960 0.001 0.000 0.677 376 G HA3 -0.006 3.954 3.960 0.001 0.000 0.677 376 G C -1.267 173.674 174.900 0.068 0.000 1.429 376 G CA -0.721 44.415 45.100 0.059 0.000 0.868 376 G HN 0.701 nan 8.290 nan 0.000 0.553 377 M N 0.547 120.176 119.600 0.048 0.000 2.294 377 M HA 0.645 5.125 4.480 0.001 0.000 0.280 377 M C 0.027 176.333 176.300 0.011 0.000 1.085 377 M CA 0.479 55.808 55.300 0.048 0.000 0.969 377 M CB 1.742 34.369 32.600 0.044 0.000 1.770 377 M HN 1.818 nan 8.290 nan 0.000 0.485 378 G N 2.916 111.761 108.800 0.075 0.000 2.432 378 G HA2 0.709 4.669 3.960 0.001 0.000 0.331 378 G HA3 0.709 4.669 3.960 0.001 0.000 0.331 378 G C -2.165 172.772 174.900 0.061 0.000 1.170 378 G CA -0.635 44.479 45.100 0.024 0.000 0.943 378 G HN 0.740 nan 8.290 nan 0.000 0.483 379 L N 0.706 121.852 121.223 -0.128 0.000 2.322 379 L HA 0.757 5.097 4.340 0.001 0.000 0.281 379 L C -1.293 175.481 176.870 -0.159 0.000 1.014 379 L CA -0.918 53.901 54.840 -0.035 0.000 0.815 379 L CB 1.009 43.002 42.059 -0.109 0.000 1.247 379 L HN 0.562 nan 8.230 nan 0.000 0.421 380 Y N 3.240 123.562 120.300 0.037 0.000 2.633 380 Y HA 0.822 5.373 4.550 0.001 0.000 0.339 380 Y C -0.690 175.138 175.900 -0.120 0.000 1.045 380 Y CA -0.962 57.129 58.100 -0.016 0.000 1.098 380 Y CB 2.298 40.755 38.460 -0.004 0.000 1.296 380 Y HN 0.400 nan 8.280 nan 0.000 0.494 381 V N 1.469 121.307 119.914 -0.126 0.000 2.950 381 V HA 0.510 4.631 4.120 0.001 0.000 0.295 381 V C -1.893 173.941 176.094 -0.433 0.000 1.297 381 V CA -0.708 61.210 62.300 -0.636 0.000 0.962 381 V CB 2.087 33.005 31.823 -1.508 0.000 1.081 381 V HN 0.793 nan 8.190 nan 0.000 0.432 382 K N 4.528 124.642 120.400 -0.477 0.000 2.468 382 K HA 0.653 4.973 4.320 0.001 0.000 0.252 382 K C -2.124 174.189 176.600 -0.478 0.000 0.932 382 K CA -0.606 55.483 56.287 -0.330 0.000 0.794 382 K CB 2.023 34.459 32.500 -0.105 0.000 1.241 382 K HN 0.671 nan 8.250 nan 0.000 0.428 383 Y N 2.892 123.133 120.300 -0.098 0.000 2.330 383 Y HA 0.231 4.781 4.550 0.001 0.000 0.336 383 Y C 0.363 176.247 175.900 -0.026 0.000 1.036 383 Y CA 0.087 58.153 58.100 -0.057 0.000 1.125 383 Y CB 1.070 39.502 38.460 -0.048 0.000 1.194 383 Y HN 0.799 nan 8.280 nan 0.000 0.469 384 D N 0.539 121.017 120.400 0.130 0.000 3.841 384 D HA -0.109 4.531 4.640 0.001 0.000 0.276 384 D C 0.531 176.845 176.300 0.024 0.000 2.088 384 D CA 1.703 55.750 54.000 0.078 0.000 1.152 384 D CB -0.760 40.088 40.800 0.079 0.000 0.944 384 D HN 1.095 nan 8.370 nan 0.000 1.144 385 G N -0.075 108.727 108.800 0.005 0.000 2.725 385 G HA2 0.124 4.085 3.960 0.001 0.000 0.220 385 G HA3 0.124 4.085 3.960 0.001 0.000 0.220 385 G C -1.165 173.695 174.900 -0.065 0.000 1.357 385 G CA 0.509 45.593 45.100 -0.026 0.000 0.866 385 G HN 0.863 nan 8.290 nan 0.000 0.548 386 D N 0.133 120.477 120.400 -0.093 0.000 2.505 386 D HA 0.589 5.229 4.640 0.001 0.000 0.250 386 D C -1.268 174.901 176.300 -0.217 0.000 1.164 386 D CA -2.042 51.858 54.000 -0.166 0.000 0.870 386 D CB 1.764 42.505 40.800 -0.097 0.000 1.160 386 D HN 0.011 nan 8.370 nan 0.000 0.549 387 P HA -0.066 nan 4.420 nan 0.000 0.221 387 P C 1.077 178.231 177.300 -0.245 0.000 1.145 387 P CA 0.709 63.506 63.100 -0.504 0.000 0.795 387 P CB 0.136 31.122 31.700 -1.190 0.000 0.775 388 W N 0.025 121.152 121.300 -0.288 0.000 2.418 388 W HA 0.020 4.680 4.660 0.001 0.000 0.292 388 W C 2.056 178.512 176.519 -0.105 0.000 1.213 388 W CA 1.960 59.212 57.345 -0.154 0.000 1.283 388 W CB -1.888 27.527 29.460 -0.075 0.000 1.119 388 W HN 0.142 nan 8.180 nan 0.000 0.542 389 T N -4.136 110.495 114.554 0.129 0.000 2.971 389 T HA 0.084 4.434 4.350 0.001 0.000 0.252 389 T C -0.023 174.683 174.700 0.010 0.000 1.022 389 T CA -0.129 62.010 62.100 0.065 0.000 0.980 389 T CB -0.083 68.825 68.868 0.067 0.000 1.044 389 T HN -0.319 nan 8.240 nan 0.000 0.501 390 D N 3.005 123.391 120.400 -0.023 0.000 2.342 390 D HA 0.277 4.918 4.640 0.001 0.000 0.260 390 D C 1.078 177.346 176.300 -0.053 0.000 1.278 390 D CA 0.110 54.083 54.000 -0.045 0.000 0.910 390 D CB 1.094 41.851 40.800 -0.072 0.000 1.079 390 D HN 0.427 nan 8.370 nan 0.000 0.496 391 S N 1.210 116.887 115.700 -0.039 0.000 2.575 391 S HA 0.024 4.494 4.470 0.001 0.000 0.215 391 S C 0.529 175.090 174.600 -0.065 0.000 0.966 391 S CA -0.531 57.643 58.200 -0.042 0.000 0.911 391 S CB 0.227 63.414 63.200 -0.021 0.000 0.780 391 S HN 0.242 nan 8.310 nan 0.000 0.514 392 D N 2.866 123.227 120.400 -0.065 0.000 2.399 392 D HA 0.472 5.113 4.640 0.001 0.000 0.241 392 D C 0.339 176.582 176.300 -0.096 0.000 1.133 392 D CA 0.272 54.232 54.000 -0.066 0.000 0.890 392 D CB 1.083 41.854 40.800 -0.048 0.000 1.201 392 D HN 0.435 nan 8.370 nan 0.000 0.432 393 A N 2.010 124.774 122.820 -0.094 0.000 2.462 393 A HA 0.194 4.515 4.320 0.001 0.000 0.243 393 A C -0.122 177.412 177.584 -0.082 0.000 1.076 393 A CA -0.428 51.542 52.037 -0.112 0.000 0.773 393 A CB 0.134 19.082 19.000 -0.086 0.000 1.010 393 A HN 0.390 nan 8.150 nan 0.000 0.493 394 L N 1.669 122.833 121.223 -0.099 0.000 2.453 394 L HA 0.329 4.670 4.340 0.001 0.000 0.272 394 L C 1.068 177.997 176.870 0.098 0.000 1.182 394 L CA 0.454 55.279 54.840 -0.025 0.000 0.858 394 L CB 0.299 42.317 42.059 -0.068 0.000 1.120 394 L HN 0.760 nan 8.230 nan 0.000 0.474 395 A N 4.402 127.247 122.820 0.043 0.000 2.451 395 A HA 0.324 4.644 4.320 0.001 0.000 0.266 395 A C -0.149 177.425 177.584 -0.018 0.000 1.119 395 A CA -0.477 51.569 52.037 0.016 0.000 0.786 395 A CB -0.281 18.703 19.000 -0.026 0.000 1.061 395 A HN 0.658 nan 8.150 nan 0.000 0.503 396 L N 3.890 125.049 121.223 -0.106 0.000 2.477 396 L HA 0.206 4.546 4.340 0.001 0.000 0.272 396 L C 1.293 178.001 176.870 -0.270 0.000 1.157 396 L CA 1.202 55.760 54.840 -0.471 0.000 0.889 396 L CB 0.704 42.525 42.059 -0.397 0.000 1.158 396 L HN 0.725 nan 8.230 nan 0.000 0.473 397 S N 3.251 118.789 115.700 -0.270 0.000 2.412 397 S HA 0.505 4.976 4.470 0.001 0.000 0.223 397 S C 0.606 175.183 174.600 -0.038 0.000 1.048 397 S CA 0.411 58.579 58.200 -0.052 0.000 0.954 397 S CB -0.126 63.153 63.200 0.131 0.000 0.840 397 S HN 1.043 nan 8.310 nan 0.000 0.503 398 G N -0.161 108.571 108.800 -0.113 0.000 2.523 398 G HA2 0.477 4.437 3.960 0.001 0.000 0.291 398 G HA3 0.477 4.437 3.960 0.001 0.000 0.291 398 G C -1.876 172.948 174.900 -0.126 0.000 1.450 398 G CA -0.483 44.573 45.100 -0.074 0.000 0.790 398 G HN 0.251 nan 8.290 nan 0.000 0.496 399 V N 2.216 122.086 119.914 -0.073 0.000 2.320 399 V HA 0.210 4.331 4.120 0.001 0.000 0.265 399 V C 1.312 177.343 176.094 -0.105 0.000 1.048 399 V CA -0.137 62.117 62.300 -0.077 0.000 0.865 399 V CB 0.702 32.508 31.823 -0.029 0.000 1.043 399 V HN 0.797 nan 8.190 nan 0.000 0.474 400 M N 3.484 122.942 119.600 -0.237 0.000 2.200 400 M HA 0.056 4.536 4.480 0.001 0.000 0.265 400 M C 0.188 176.419 176.300 -0.115 0.000 1.066 400 M CA 1.424 56.452 55.300 -0.454 0.000 1.127 400 M CB 0.236 32.331 32.600 -0.842 0.000 1.379 400 M HN 0.440 nan 8.290 nan 0.000 0.420 401 V N 0.692 120.576 119.914 -0.051 0.000 2.525 401 V HA 0.229 4.350 4.120 0.001 0.000 0.299 401 V C -0.094 176.009 176.094 0.014 0.000 1.034 401 V CA -1.116 61.195 62.300 0.018 0.000 0.863 401 V CB 1.746 33.600 31.823 0.052 0.000 0.999 401 V HN 0.343 nan 8.190 nan 0.000 0.423 402 S N 4.330 120.037 115.700 0.012 0.000 2.593 402 S HA 0.255 4.725 4.470 0.001 0.000 0.269 402 S C 1.131 175.745 174.600 0.023 0.000 1.334 402 S CA -0.324 57.882 58.200 0.011 0.000 1.015 402 S CB 0.802 64.001 63.200 -0.000 0.000 0.912 402 S HN 0.731 nan 8.310 nan 0.000 0.541 403 M N 0.846 120.460 119.600 0.023 0.000 2.331 403 M HA -0.139 4.342 4.480 0.001 0.000 0.260 403 M C 1.284 177.602 176.300 0.029 0.000 1.072 403 M CA 1.723 57.039 55.300 0.027 0.000 1.065 403 M CB -0.870 31.743 32.600 0.022 0.000 1.392 403 M HN 0.826 nan 8.290 nan 0.000 0.427 404 E N 0.029 120.243 120.200 0.023 0.000 2.435 404 E HA 0.060 4.410 4.350 0.001 0.000 0.195 404 E C 0.057 176.676 176.600 0.032 0.000 1.029 404 E CA 0.424 56.837 56.400 0.023 0.000 0.865 404 E CB 0.092 29.799 29.700 0.012 0.000 0.833 404 E HN 0.451 nan 8.360 nan 0.000 0.510 405 E N 0.737 120.960 120.200 0.039 0.000 2.207 405 E HA 0.264 4.615 4.350 0.001 0.000 0.270 405 E C -2.433 174.219 176.600 0.086 0.000 0.927 405 E CA -2.535 53.895 56.400 0.051 0.000 0.799 405 E CB 1.359 31.082 29.700 0.038 0.000 1.172 405 E HN -0.060 nan 8.360 nan 0.000 0.404 406 P HA 0.141 nan 4.420 nan 0.000 0.271 406 P C -0.361 177.089 177.300 0.251 0.000 1.216 406 P CA -0.280 62.944 63.100 0.207 0.000 0.771 406 P CB 0.672 32.460 31.700 0.146 0.000 0.864 407 G N 2.311 111.313 108.800 0.338 0.000 3.171 407 G HA2 0.379 4.340 3.960 0.001 0.000 0.305 407 G HA3 0.379 4.340 3.960 0.001 0.000 0.305 407 G C -0.795 174.316 174.900 0.351 0.000 1.584 407 G CA -0.397 44.870 45.100 0.279 0.000 1.070 407 G HN 0.344 nan 8.290 nan 0.000 0.535 408 W N 0.903 122.271 121.300 0.114 0.000 2.569 408 W HA 0.506 5.167 4.660 0.001 0.000 0.644 408 W C 0.352 177.070 176.519 0.331 0.000 1.960 408 W CA -0.523 56.930 57.345 0.180 0.000 0.956 408 W CB -0.520 28.996 29.460 0.093 0.000 3.306 408 W HN 0.295 nan 8.180 nan 0.000 0.694 409 Y N 1.541 122.108 120.300 0.445 0.000 2.457 409 Y HA 0.291 4.841 4.550 0.001 0.000 0.341 409 Y C 0.736 176.850 175.900 0.357 0.000 1.240 409 Y CA -0.971 57.341 58.100 0.354 0.000 1.437 409 Y CB -0.054 38.633 38.460 0.377 0.000 1.328 409 Y HN 0.006 nan 8.280 nan 0.000 0.588 410 S N 2.710 118.673 115.700 0.440 0.000 2.569 410 S HA 0.895 5.365 4.470 0.001 0.000 0.280 410 S C -1.239 173.596 174.600 0.392 0.000 1.111 410 S CA -0.885 57.510 58.200 0.325 0.000 0.887 410 S CB 2.050 65.350 63.200 0.168 0.000 1.095 410 S HN 0.470 nan 8.310 nan 0.000 0.476 411 F N -1.431 118.698 119.950 0.299 0.000 2.645 411 F HA 0.943 5.471 4.527 0.001 0.000 0.310 411 F C -0.115 175.890 175.800 0.341 0.000 1.102 411 F CA -1.009 57.173 58.000 0.302 0.000 0.952 411 F CB 0.971 40.172 39.000 0.336 0.000 1.326 411 F HN 0.878 nan 8.300 nan 0.000 0.456 412 G N 0.830 109.913 108.800 0.471 0.000 2.400 412 G HA2 0.698 4.659 3.960 0.001 0.000 0.333 412 G HA3 0.698 4.659 3.960 0.001 0.000 0.333 412 G C -1.812 173.427 174.900 0.565 0.000 1.143 412 G CA -0.888 44.421 45.100 0.348 0.000 0.914 412 G HN 1.038 nan 8.290 nan 0.000 0.480 413 F N -1.060 119.052 119.950 0.270 0.000 2.686 413 F HA 0.754 5.282 4.527 0.001 0.000 0.311 413 F C -0.863 175.042 175.800 0.176 0.000 1.128 413 F CA -1.352 56.807 58.000 0.265 0.000 0.946 413 F CB 1.560 40.783 39.000 0.371 0.000 1.336 413 F HN 0.408 nan 8.300 nan 0.000 0.457 414 E N 2.444 122.785 120.200 0.235 0.000 2.199 414 E HA 0.563 4.913 4.350 0.001 0.000 0.269 414 E C -1.048 175.660 176.600 0.179 0.000 0.899 414 E CA -0.872 55.571 56.400 0.072 0.000 0.772 414 E CB 2.979 32.738 29.700 0.099 0.000 1.155 414 E HN 0.533 nan 8.360 nan 0.000 0.408 415 I N 2.180 122.796 120.570 0.077 0.000 2.428 415 I HA 0.242 4.413 4.170 0.001 0.000 0.296 415 I C -0.034 176.120 176.117 0.062 0.000 0.985 415 I CA -0.974 60.403 61.300 0.128 0.000 1.260 415 I CB 0.801 38.864 38.000 0.106 0.000 1.389 415 I HN 0.117 nan 8.210 nan 0.000 0.484 416 K N 4.145 124.584 120.400 0.064 0.000 2.250 416 K HA 0.233 4.553 4.320 0.001 0.000 0.280 416 K C -0.483 176.128 176.600 0.017 0.000 1.098 416 K CA -0.319 55.988 56.287 0.033 0.000 0.916 416 K CB 0.098 32.612 32.500 0.024 0.000 1.209 416 K HN 0.379 nan 8.250 nan 0.000 0.461 417 D N 1.384 121.788 120.400 0.006 0.000 2.447 417 D HA 0.144 4.785 4.640 0.001 0.000 0.265 417 D C 0.857 177.157 176.300 0.000 0.000 1.250 417 D CA -0.189 53.811 54.000 -0.001 0.000 1.046 417 D CB 0.959 41.752 40.800 -0.011 0.000 1.095 417 D HN 0.229 nan 8.370 nan 0.000 0.555 418 K N -0.270 120.129 120.400 -0.002 0.000 2.063 418 K HA -0.105 4.216 4.320 0.001 0.000 0.208 418 K C 1.163 177.764 176.600 0.001 0.000 1.048 418 K CA 1.361 57.648 56.287 -0.001 0.000 0.928 418 K CB 0.129 32.627 32.500 -0.003 0.000 0.713 418 K HN 0.269 nan 8.250 nan 0.000 0.442 419 K N -0.986 119.414 120.400 -0.000 0.000 2.477 419 K HA 0.117 4.437 4.320 0.001 0.000 0.208 419 K C -0.141 176.461 176.600 0.003 0.000 1.117 419 K CA -0.092 56.196 56.287 0.002 0.000 1.039 419 K CB 1.136 33.636 32.500 -0.001 0.000 0.937 419 K HN 0.251 nan 8.250 nan 0.000 0.570 420 c N -1.141 117.460 118.600 0.002 0.000 3.318 420 c HA 0.587 5.158 4.570 0.001 0.000 0.322 420 c C -1.681 172.410 174.090 0.001 0.000 1.398 420 c CA -1.261 55.069 56.329 0.002 0.000 1.339 420 c CB 1.521 44.030 42.510 -0.001 0.000 1.668 420 c HN 0.003 nan 8.230 nan 0.000 0.462 421 D N 0.663 121.065 120.400 0.003 0.000 2.185 421 D HA 0.602 5.242 4.640 0.001 0.000 0.247 421 D C -0.754 175.529 176.300 -0.030 0.000 1.027 421 D CA -0.177 53.824 54.000 0.002 0.000 0.861 421 D CB 2.099 42.914 40.800 0.024 0.000 1.202 421 D HN 0.533 nan 8.370 nan 0.000 0.453 422 V N 3.876 123.754 119.914 -0.060 0.000 2.334 422 V HA 0.312 4.433 4.120 0.001 0.000 0.281 422 V C -2.213 173.754 176.094 -0.212 0.000 1.016 422 V CA -1.596 60.617 62.300 -0.146 0.000 0.832 422 V CB 1.494 33.224 31.823 -0.155 0.000 0.999 422 V HN 0.375 nan 8.190 nan 0.000 0.439 423 P HA 0.382 nan 4.420 nan 0.000 0.280 423 P C -0.846 176.138 177.300 -0.525 0.000 1.244 423 P CA -0.262 62.679 63.100 -0.266 0.000 0.784 423 P CB 1.018 32.657 31.700 -0.102 0.000 0.913 424 c N 3.883 122.191 118.600 -0.487 0.000 2.783 424 c HA 0.562 5.132 4.570 0.001 0.000 0.312 424 c C -0.314 173.631 174.090 -0.241 0.000 1.182 424 c CA -0.523 55.466 56.329 -0.568 0.000 1.432 424 c CB 1.532 43.250 42.510 -1.320 0.000 1.933 424 c HN 0.445 nan 8.230 nan 0.000 0.473 425 I N 2.486 123.124 120.570 0.113 0.000 2.433 425 I HA 0.576 4.747 4.170 0.001 0.000 0.292 425 I C 0.593 176.729 176.117 0.033 0.000 1.001 425 I CA 0.359 61.704 61.300 0.074 0.000 1.119 425 I CB 1.275 39.322 38.000 0.078 0.000 1.289 425 I HN 0.901 nan 8.210 nan 0.000 0.438 426 G N 6.345 114.921 108.800 -0.373 0.000 2.454 426 G HA2 0.822 4.783 3.960 0.001 0.000 0.329 426 G HA3 0.822 4.783 3.960 0.001 0.000 0.329 426 G C -0.957 173.528 174.900 -0.693 0.000 1.177 426 G CA -0.458 44.246 45.100 -0.659 0.000 0.951 426 G HN 0.464 nan 8.290 nan 0.000 0.485 427 I N 0.466 120.958 120.570 -0.129 0.000 2.500 427 I HA 0.209 4.379 4.170 0.001 0.000 0.286 427 I C -0.151 176.125 176.117 0.265 0.000 1.063 427 I CA -0.573 60.792 61.300 0.108 0.000 1.062 427 I CB 2.429 40.509 38.000 0.134 0.000 1.223 427 I HN 0.553 nan 8.210 nan 0.000 0.435 428 E N 7.620 128.051 120.200 0.386 0.000 2.299 428 E HA 0.275 4.626 4.350 0.001 0.000 0.272 428 E C -0.978 175.732 176.600 0.184 0.000 1.043 428 E CA -0.174 56.415 56.400 0.315 0.000 0.895 428 E CB 0.723 30.644 29.700 0.368 0.000 1.011 428 E HN 0.519 nan 8.360 nan 0.000 0.432 429 M N 5.163 124.776 119.600 0.023 0.000 2.027 429 M HA 0.228 4.709 4.480 0.001 0.000 0.329 429 M C -1.033 174.990 176.300 -0.462 0.000 0.971 429 M CA -0.773 54.466 55.300 -0.101 0.000 0.933 429 M CB 1.623 34.193 32.600 -0.050 0.000 1.392 429 M HN 0.214 nan 8.290 nan 0.000 0.394 430 V N 3.551 123.038 119.914 -0.711 0.000 2.488 430 V HA 0.106 4.227 4.120 0.001 0.000 0.277 430 V C 0.406 175.931 176.094 -0.949 0.000 1.046 430 V CA -0.490 61.131 62.300 -1.132 0.000 0.986 430 V CB 0.421 30.975 31.823 -2.116 0.000 0.989 430 V HN 0.596 nan 8.190 nan 0.000 0.475 431 H N 3.377 122.089 119.070 -0.596 0.000 3.067 431 H HA 0.220 4.776 4.556 0.001 0.000 0.265 431 H C -0.455 174.441 175.328 -0.720 0.000 1.234 431 H CA -0.381 55.329 56.048 -0.563 0.000 1.452 431 H CB 0.341 29.758 29.762 -0.576 0.000 1.527 431 H HN 0.568 nan 8.280 nan 0.000 0.486 432 D N 2.067 122.234 120.400 -0.389 0.000 2.349 432 D HA 0.240 4.881 4.640 0.001 0.000 0.232 432 D C 0.862 177.080 176.300 -0.138 0.000 1.071 432 D CA -0.628 53.264 54.000 -0.180 0.000 0.832 432 D CB 1.027 41.881 40.800 0.090 0.000 1.086 432 D HN 0.695 nan 8.370 nan 0.000 0.504 433 G N 2.048 110.734 108.800 -0.191 0.000 3.969 433 G HA2 0.537 4.498 3.960 0.001 0.000 0.291 433 G HA3 0.537 4.498 3.960 0.001 0.000 0.291 433 G C 0.642 175.483 174.900 -0.098 0.000 1.016 433 G CA 0.100 45.099 45.100 -0.169 0.000 0.819 433 G HN 0.871 nan 8.290 nan 0.000 0.493 434 G N 1.024 109.800 108.800 -0.040 0.000 2.757 434 G HA2 -0.171 3.790 3.960 0.001 0.000 0.638 434 G HA3 -0.171 3.790 3.960 0.001 0.000 0.638 434 G C 0.759 175.624 174.900 -0.058 0.000 1.344 434 G CA 0.005 45.085 45.100 -0.034 0.000 0.855 434 G HN 0.804 nan 8.290 nan 0.000 0.537 435 K N -0.456 119.913 120.400 -0.051 0.000 2.504 435 K HA 0.104 4.424 4.320 0.001 0.000 0.195 435 K C 1.083 177.679 176.600 -0.007 0.000 1.036 435 K CA 1.701 57.961 56.287 -0.046 0.000 0.984 435 K CB 0.203 32.678 32.500 -0.041 0.000 0.788 435 K HN 0.360 nan 8.250 nan 0.000 0.488 436 E N 1.131 121.328 120.200 -0.005 0.000 2.445 436 E HA 0.044 4.395 4.350 0.001 0.000 0.189 436 E C 0.003 176.634 176.600 0.052 0.000 1.069 436 E CA 0.273 56.689 56.400 0.025 0.000 0.871 436 E CB 0.667 30.376 29.700 0.016 0.000 0.991 436 E HN 0.334 nan 8.360 nan 0.000 0.481 437 T N -0.731 113.833 114.554 0.016 0.000 2.671 437 T HA 0.295 4.646 4.350 0.001 0.000 0.300 437 T C -1.219 173.426 174.700 -0.093 0.000 1.238 437 T CA -0.987 61.111 62.100 -0.003 0.000 1.020 437 T CB 0.547 69.314 68.868 -0.168 0.000 1.503 437 T HN 0.206 nan 8.240 nan 0.000 0.497 438 W N 2.052 123.070 121.300 -0.471 0.000 2.123 438 W HA 0.413 5.073 4.660 0.001 0.000 0.351 438 W C -0.522 175.885 176.519 -0.187 0.000 1.292 438 W CA -0.250 56.811 57.345 -0.474 0.000 1.263 438 W CB -0.329 28.555 29.460 -0.959 0.000 1.165 438 W HN 0.670 nan 8.180 nan 0.000 0.590 439 H N 1.550 120.603 119.070 -0.028 0.000 3.172 439 H HA 0.333 4.890 4.556 0.001 0.000 0.322 439 H C -1.301 174.034 175.328 0.012 0.000 1.003 439 H CA 0.039 55.998 56.048 -0.147 0.000 1.466 439 H CB 1.767 31.443 29.762 -0.143 0.000 1.673 439 H HN 0.542 nan 8.280 nan 0.000 0.512 440 S N 3.019 118.563 115.700 -0.259 0.000 2.790 440 S HA 0.872 5.343 4.470 0.001 0.000 0.292 440 S C -1.647 172.822 174.600 -0.219 0.000 1.197 440 S CA 0.029 58.185 58.200 -0.073 0.000 0.851 440 S CB 1.710 64.964 63.200 0.090 0.000 1.217 440 S HN 0.809 nan 8.310 nan 0.000 0.526 441 A N 0.323 123.117 122.820 -0.043 0.000 2.539 441 A HA 0.911 5.231 4.320 0.001 0.000 0.296 441 A C -0.389 177.238 177.584 0.070 0.000 1.073 441 A CA -0.140 51.777 52.037 -0.201 0.000 0.700 441 A CB 1.129 20.025 19.000 -0.174 0.000 1.296 441 A HN 1.427 nan 8.150 nan 0.000 0.405 442 A N 0.289 123.084 122.820 -0.043 0.000 2.252 442 A HA 0.833 5.154 4.320 0.001 0.000 0.305 442 A C 0.080 177.752 177.584 0.147 0.000 1.097 442 A CA -0.276 51.851 52.037 0.149 0.000 0.849 442 A CB 0.476 19.560 19.000 0.140 0.000 1.142 442 A HN 0.973 nan 8.150 nan 0.000 0.499 443 T N 0.992 115.661 114.554 0.191 0.000 2.840 443 T HA 0.615 4.966 4.350 0.001 0.000 0.287 443 T C -0.317 174.463 174.700 0.133 0.000 0.991 443 T CA 0.092 62.312 62.100 0.201 0.000 0.964 443 T CB 1.324 70.310 68.868 0.197 0.000 0.954 443 T HN 1.075 nan 8.240 nan 0.000 0.438 444 A N 3.601 126.516 122.820 0.158 0.000 2.305 444 A HA 0.837 5.157 4.320 0.001 0.000 0.322 444 A C -0.556 177.136 177.584 0.181 0.000 1.187 444 A CA -0.638 51.494 52.037 0.158 0.000 0.825 444 A CB 0.169 19.302 19.000 0.222 0.000 1.164 444 A HN 0.800 nan 8.150 nan 0.000 0.498 445 I N 2.002 122.642 120.570 0.118 0.000 2.418 445 I HA 0.372 4.543 4.170 0.001 0.000 0.287 445 I C -1.121 175.000 176.117 0.007 0.000 1.008 445 I CA -0.022 61.370 61.300 0.154 0.000 1.104 445 I CB 1.398 39.506 38.000 0.179 0.000 1.264 445 I HN 0.624 nan 8.210 nan 0.000 0.438 446 Y N 4.293 124.650 120.300 0.094 0.000 2.429 446 Y HA 0.674 5.225 4.550 0.001 0.000 0.342 446 Y C -0.140 175.743 175.900 -0.029 0.000 1.004 446 Y CA -0.429 57.732 58.100 0.101 0.000 1.075 446 Y CB 1.925 40.514 38.460 0.216 0.000 1.214 446 Y HN 0.479 nan 8.280 nan 0.000 0.455 447 c N 3.023 121.499 118.600 -0.207 0.000 2.898 447 c HA 0.398 4.968 4.570 0.001 0.000 0.304 447 c C -0.550 172.850 174.090 -1.151 0.000 1.237 447 c CA -1.233 54.648 56.329 -0.747 0.000 1.529 447 c CB 1.674 43.920 42.510 -0.439 0.000 2.021 447 c HN 0.766 nan 8.230 nan 0.000 0.474 448 L N 4.249 124.439 121.223 -1.722 0.000 2.534 448 L HA 0.398 4.738 4.340 0.001 0.000 0.271 448 L C -0.035 176.544 176.870 -0.485 0.000 1.178 448 L CA 1.369 55.554 54.840 -1.092 0.000 0.907 448 L CB -0.076 41.484 42.059 -0.831 0.000 1.164 448 L HN 0.766 nan 8.230 nan 0.000 0.482 449 M N 4.602 124.032 119.600 -0.283 0.000 2.274 449 M HA 0.667 5.148 4.480 0.001 0.000 0.272 449 M C 0.114 176.373 176.300 -0.068 0.000 1.053 449 M CA -0.174 55.033 55.300 -0.154 0.000 0.978 449 M CB 1.258 33.773 32.600 -0.142 0.000 1.836 449 M HN 0.762 nan 8.290 nan 0.000 0.484 450 G N 2.800 111.575 108.800 -0.043 0.000 2.645 450 G HA2 -0.147 3.814 3.960 0.001 0.000 0.246 450 G HA3 -0.147 3.814 3.960 0.001 0.000 0.246 450 G C -0.450 174.463 174.900 0.023 0.000 1.322 450 G CA 0.003 45.097 45.100 -0.009 0.000 0.898 450 G HN 1.628 nan 8.290 nan 0.000 0.573 451 S N -1.047 114.672 115.700 0.032 0.000 2.786 451 S HA 1.013 5.483 4.470 0.001 0.000 0.307 451 S C 1.073 175.710 174.600 0.062 0.000 1.121 451 S CA 0.637 58.869 58.200 0.055 0.000 0.975 451 S CB 1.495 64.719 63.200 0.039 0.000 1.220 451 S HN 3.024 nan 8.310 nan 0.000 0.550 452 G N 0.065 108.908 108.800 0.071 0.000 2.484 452 G HA2 0.070 4.030 3.960 0.001 0.000 0.225 452 G HA3 0.070 4.030 3.960 0.001 0.000 0.225 452 G C -1.249 173.710 174.900 0.099 0.000 1.250 452 G CA -0.074 45.068 45.100 0.069 0.000 0.926 452 G HN 1.243 nan 8.290 nan 0.000 0.581 453 Q N -0.423 119.432 119.800 0.091 0.000 2.399 453 Q HA 0.705 5.046 4.340 0.001 0.000 0.276 453 Q C -0.065 176.008 176.000 0.121 0.000 1.098 453 Q CA -1.084 54.786 55.803 0.111 0.000 0.827 453 Q CB 2.479 31.268 28.738 0.085 0.000 1.386 453 Q HN 1.232 nan 8.270 nan 0.000 0.443 454 L N 1.902 123.214 121.223 0.148 0.000 2.540 454 L HA -0.109 4.232 4.340 0.001 0.000 0.276 454 L C -0.004 176.965 176.870 0.165 0.000 1.212 454 L CA -0.052 54.893 54.840 0.176 0.000 0.893 454 L CB 0.303 42.468 42.059 0.176 0.000 1.138 454 L HN 0.613 nan 8.230 nan 0.000 0.491 455 L N 5.037 126.379 121.223 0.197 0.000 2.500 455 L HA 0.259 4.599 4.340 0.001 0.000 0.219 455 L C -0.283 176.792 176.870 0.341 0.000 1.057 455 L CA 0.659 55.606 54.840 0.180 0.000 0.854 455 L CB -0.262 41.839 42.059 0.069 0.000 1.078 455 L HN 0.606 nan 8.230 nan 0.000 0.480 456 W N 1.226 122.611 121.300 0.142 0.000 3.138 456 W HA 0.317 4.977 4.660 0.001 0.000 0.331 456 W C -0.486 176.166 176.519 0.222 0.000 1.166 456 W CA -1.666 55.761 57.345 0.136 0.000 1.212 456 W CB 1.186 30.701 29.460 0.091 0.000 1.399 456 W HN 0.031 nan 8.180 nan 0.000 0.514 457 D N 0.894 121.386 120.400 0.153 0.000 2.432 457 D HA 0.517 5.158 4.640 0.001 0.000 0.258 457 D C -0.708 175.615 176.300 0.040 0.000 1.146 457 D CA -0.198 53.869 54.000 0.111 0.000 1.015 457 D CB 1.576 42.375 40.800 -0.002 0.000 1.107 457 D HN 0.095 nan 8.370 nan 0.000 0.529 458 T N -0.199 114.419 114.554 0.108 0.000 2.807 458 T HA 0.490 4.841 4.350 0.001 0.000 0.279 458 T C -0.170 174.538 174.700 0.013 0.000 0.993 458 T CA -0.754 61.387 62.100 0.069 0.000 0.970 458 T CB 1.391 70.375 68.868 0.192 0.000 0.950 458 T HN 0.483 nan 8.240 nan 0.000 0.441 459 V N 0.675 120.571 119.914 -0.031 0.000 2.769 459 V HA 0.701 4.822 4.120 0.001 0.000 0.312 459 V C 1.167 177.269 176.094 0.013 0.000 1.061 459 V CA -0.480 61.809 62.300 -0.019 0.000 0.931 459 V CB 1.420 33.206 31.823 -0.061 0.000 1.010 459 V HN 0.930 nan 8.190 nan 0.000 0.433 460 T N -0.708 113.874 114.554 0.048 0.000 2.985 460 T HA 0.191 4.541 4.350 0.001 0.000 0.266 460 T C 1.719 176.452 174.700 0.054 0.000 1.076 460 T CA 1.507 63.665 62.100 0.096 0.000 1.135 460 T CB -0.492 68.517 68.868 0.234 0.000 0.890 460 T HN 2.587 nan 8.240 nan 0.000 0.480 461 G N 0.694 109.507 108.800 0.021 0.000 2.175 461 G HA2 -0.238 3.722 3.960 0.001 0.000 0.265 461 G HA3 -0.238 3.722 3.960 0.001 0.000 0.265 461 G C 0.136 175.025 174.900 -0.019 0.000 0.979 461 G CA 0.271 45.365 45.100 -0.011 0.000 0.663 461 G HN 0.764 nan 8.290 nan 0.000 0.533 462 V N 1.173 121.093 119.914 0.010 0.000 2.498 462 V HA 0.482 4.602 4.120 0.001 0.000 0.279 462 V C 0.080 176.167 176.094 -0.011 0.000 1.048 462 V CA -0.395 61.886 62.300 -0.032 0.000 0.967 462 V CB 1.805 33.548 31.823 -0.134 0.000 0.988 462 V HN 0.354 nan 8.190 nan 0.000 0.473 463 D N 4.500 124.896 120.400 -0.006 0.000 2.303 463 D HA 0.327 4.967 4.640 0.001 0.000 0.236 463 D C 0.613 176.939 176.300 0.043 0.000 1.068 463 D CA -0.427 53.578 54.000 0.009 0.000 0.830 463 D CB 1.700 42.506 40.800 0.009 0.000 1.109 463 D HN 0.457 nan 8.370 nan 0.000 0.496 464 M N 2.463 122.073 119.600 0.016 0.000 2.619 464 M HA 0.018 4.499 4.480 0.001 0.000 0.251 464 M C 1.551 177.906 176.300 0.091 0.000 1.106 464 M CA 0.316 55.634 55.300 0.029 0.000 1.086 464 M CB 0.280 32.742 32.600 -0.231 0.000 1.465 464 M HN 0.471 nan 8.290 nan 0.000 0.506 465 A N 0.191 123.048 122.820 0.061 0.000 2.169 465 A HA 0.231 4.552 4.320 0.001 0.000 0.212 465 A C 1.076 178.716 177.584 0.093 0.000 1.153 465 A CA 0.221 52.298 52.037 0.067 0.000 0.756 465 A CB -0.045 18.976 19.000 0.035 0.000 0.813 465 A HN 0.333 nan 8.150 nan 0.000 0.471 466 L N 0.000 121.284 121.223 0.101 0.000 2.949 466 L HA 0.000 4.341 4.340 0.001 0.000 0.249 466 L CA 0.000 54.886 54.840 0.077 0.000 0.813 466 L CB 0.000 42.087 42.059 0.046 0.000 0.961 466 L HN 0.000 nan 8.230 nan 0.000 0.502