REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3k39_1_P 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 0.000 177.191 177.300 -0.182 0.000 1.155 78 P CA 0.000 63.039 63.100 -0.101 0.000 0.800 78 P CB 0.000 31.651 31.700 -0.083 0.000 0.726 79 E N -0.567 119.534 120.200 -0.166 0.000 2.392 79 E HA 0.400 4.750 4.350 -0.000 0.000 0.269 79 E C -1.033 175.473 176.600 -0.157 0.000 0.924 79 E CA -0.429 55.837 56.400 -0.223 0.000 0.784 79 E CB 1.269 30.927 29.700 -0.070 0.000 1.292 79 E HN 0.443 nan 8.360 nan 0.000 0.447 80 W N 1.031 122.337 121.300 0.011 0.000 2.170 80 W HA 0.132 4.792 4.660 -0.000 0.000 0.342 80 W C 1.020 177.482 176.519 -0.095 0.000 1.294 80 W CA -0.246 57.049 57.345 -0.084 0.000 1.246 80 W CB 0.415 29.777 29.460 -0.163 0.000 1.156 80 W HN 0.243 nan 8.180 nan 0.000 0.572 81 T N -0.253 114.352 114.554 0.085 0.000 2.943 81 T HA 0.622 4.972 4.350 -0.000 0.000 0.284 81 T C -1.192 173.336 174.700 -0.287 0.000 1.015 81 T CA -0.716 61.392 62.100 0.014 0.000 1.042 81 T CB 1.267 70.163 68.868 0.046 0.000 1.055 81 T HN 0.322 nan 8.240 nan 0.000 0.500 82 Y N 0.064 120.328 120.300 -0.059 0.000 2.553 82 Y HA 0.528 5.077 4.550 -0.000 0.000 0.347 82 Y C -2.292 173.467 175.900 -0.234 0.000 1.019 82 Y CA -2.487 55.500 58.100 -0.189 0.000 1.032 82 Y CB 1.823 40.204 38.460 -0.131 0.000 1.284 82 Y HN 0.555 nan 8.280 nan 0.000 0.466 83 P HA 0.271 nan 4.420 nan 0.000 0.268 83 P C -0.995 176.267 177.300 -0.063 0.000 1.205 83 P CA -0.142 62.845 63.100 -0.189 0.000 0.771 83 P CB 1.241 32.744 31.700 -0.328 0.000 0.858 84 R N 1.044 121.534 120.500 -0.017 0.000 2.943 84 R HA 0.564 4.904 4.340 -0.000 0.000 0.246 84 R C -0.323 175.982 176.300 0.009 0.000 1.201 84 R CA -1.227 54.871 56.100 -0.004 0.000 1.056 84 R CB -0.115 30.188 30.300 0.006 0.000 1.243 84 R HN 0.205 nan 8.270 nan 0.000 0.498 85 L N 1.148 122.378 121.223 0.012 0.000 2.525 85 L HA 0.079 4.419 4.340 -0.000 0.000 0.278 85 L C 0.074 176.964 176.870 0.034 0.000 1.218 85 L CA 0.636 55.493 54.840 0.028 0.000 0.878 85 L CB 0.365 42.438 42.059 0.024 0.000 1.127 85 L HN 0.591 nan 8.230 nan 0.000 0.492 86 S N 1.320 117.052 115.700 0.053 0.000 2.573 86 S HA 0.070 4.540 4.470 -0.000 0.000 0.277 86 S C 0.216 174.836 174.600 0.034 0.000 1.346 86 S CA -0.821 57.409 58.200 0.049 0.000 1.034 86 S CB 0.224 63.476 63.200 0.087 0.000 0.879 86 S HN 0.702 nan 8.310 nan 0.000 0.528 87 c N 3.619 122.225 118.600 0.010 0.000 2.727 87 c HA 0.241 4.811 4.570 -0.000 0.000 0.401 87 c C -1.709 172.392 174.090 0.018 0.000 1.294 87 c CA -1.070 55.260 56.329 0.002 0.000 2.134 87 c CB -1.066 41.430 42.510 -0.024 0.000 2.724 87 c HN 0.608 nan 8.230 nan 0.000 0.677 88 P HA 0.444 nan 4.420 nan 0.000 0.268 88 P C 0.046 177.366 177.300 0.034 0.000 1.205 88 P CA 1.012 64.132 63.100 0.034 0.000 0.771 88 P CB 0.307 32.020 31.700 0.022 0.000 0.858 89 G N 0.024 108.867 108.800 0.072 0.000 2.340 89 G HA2 0.372 4.332 3.960 -0.000 0.000 0.300 89 G HA3 0.372 4.332 3.960 -0.000 0.000 0.300 89 G C -0.405 174.601 174.900 0.177 0.000 1.488 89 G CA -0.138 45.013 45.100 0.086 0.000 0.878 89 G HN 0.428 nan 8.290 nan 0.000 0.618 90 S N -1.777 114.045 115.700 0.204 0.000 2.893 90 S HA 0.575 5.045 4.470 -0.000 0.000 0.258 90 S C 0.298 175.155 174.600 0.428 0.000 1.034 90 S CA 0.723 59.121 58.200 0.330 0.000 1.167 90 S CB 0.968 64.294 63.200 0.210 0.000 1.137 90 S HN 1.410 nan 8.310 nan 0.000 0.650 91 T N 1.115 115.855 114.554 0.309 0.000 2.923 91 T HA 0.669 5.019 4.350 -0.000 0.000 0.311 91 T C -1.719 173.109 174.700 0.215 0.000 1.183 91 T CA -0.441 61.852 62.100 0.322 0.000 1.020 91 T CB 0.741 69.757 68.868 0.246 0.000 1.165 91 T HN 0.068 nan 8.240 nan 0.000 0.482 92 F N 2.967 122.798 119.950 -0.198 0.000 2.382 92 F HA 0.601 5.127 4.527 -0.000 0.000 0.331 92 F C 0.947 176.763 175.800 0.026 0.000 1.121 92 F CA -0.452 57.439 58.000 -0.182 0.000 1.183 92 F CB 1.072 39.923 39.000 -0.249 0.000 1.207 92 F HN 0.384 nan 8.300 nan 0.000 0.555 93 Q N 0.694 120.588 119.800 0.156 0.000 2.495 93 Q HA 0.234 4.574 4.340 -0.000 0.000 0.287 93 Q C -0.913 175.072 176.000 -0.026 0.000 1.078 93 Q CA -1.191 54.699 55.803 0.144 0.000 0.793 93 Q CB 2.487 31.245 28.738 0.032 0.000 1.459 93 Q HN 0.523 nan 8.270 nan 0.000 0.422 94 K N 0.499 120.788 120.400 -0.185 0.000 2.412 94 K HA 0.254 4.574 4.320 -0.000 0.000 0.284 94 K C 0.154 176.523 176.600 -0.384 0.000 1.046 94 K CA 0.477 56.332 56.287 -0.719 0.000 0.999 94 K CB 0.392 32.718 32.500 -0.290 0.000 0.941 94 K HN 0.693 nan 8.250 nan 0.000 0.474 95 A N 4.823 127.396 122.820 -0.411 0.000 1.944 95 A HA 0.215 4.535 4.320 -0.000 0.000 0.207 95 A C -0.148 177.362 177.584 -0.123 0.000 1.265 95 A CA 0.233 52.152 52.037 -0.197 0.000 0.712 95 A CB 0.231 19.138 19.000 -0.155 0.000 0.915 95 A HN 0.611 nan 8.150 nan 0.000 0.470 96 L N -1.407 119.742 121.223 -0.124 0.000 2.643 96 L HA 0.668 5.007 4.340 -0.000 0.000 0.256 96 L C -2.143 174.706 176.870 -0.034 0.000 0.931 96 L CA -0.510 54.298 54.840 -0.053 0.000 0.895 96 L CB 1.962 44.005 42.059 -0.026 0.000 1.430 96 L HN 0.202 nan 8.230 nan 0.000 0.419 97 L N 5.087 126.307 121.223 -0.005 0.000 2.333 97 L HA 0.707 5.047 4.340 -0.000 0.000 0.280 97 L C -1.355 175.535 176.870 0.033 0.000 1.004 97 L CA -0.286 54.566 54.840 0.020 0.000 0.820 97 L CB 1.589 43.663 42.059 0.026 0.000 1.247 97 L HN 0.495 nan 8.230 nan 0.000 0.416 98 I N 4.285 124.881 120.570 0.043 0.000 2.347 98 I HA 0.270 4.440 4.170 -0.000 0.000 0.283 98 I C 0.189 176.375 176.117 0.115 0.000 1.058 98 I CA 0.005 61.352 61.300 0.078 0.000 1.202 98 I CB 0.678 38.719 38.000 0.069 0.000 1.386 98 I HN 0.663 nan 8.210 nan 0.000 0.475 99 S N 8.423 124.178 115.700 0.092 0.000 2.252 99 S HA 0.414 4.884 4.470 -0.000 0.000 0.180 99 S C -1.513 173.087 174.600 -0.000 0.000 1.534 99 S CA -1.274 56.974 58.200 0.080 0.000 1.141 99 S CB 0.513 63.737 63.200 0.040 0.000 1.122 99 S HN 0.281 nan 8.310 nan 0.000 0.475 100 P HA -0.087 nan 4.420 nan 0.000 0.220 100 P C 0.826 177.969 177.300 -0.261 0.000 1.148 100 P CA 1.010 64.068 63.100 -0.070 0.000 0.803 100 P CB -0.027 31.541 31.700 -0.220 0.000 0.782 101 H N -1.179 117.830 119.070 -0.102 0.000 2.547 101 H HA 0.181 4.737 4.556 -0.000 0.000 0.266 101 H C 1.673 176.813 175.328 -0.314 0.000 0.988 101 H CA 0.374 56.270 56.048 -0.254 0.000 1.147 101 H CB 0.064 29.602 29.762 -0.373 0.000 1.365 101 H HN 0.043 nan 8.280 nan 0.000 0.589 102 R N 0.444 120.711 120.500 -0.388 0.000 2.293 102 R HA -0.069 4.271 4.340 -0.000 0.000 0.219 102 R C 0.304 176.170 176.300 -0.723 0.000 1.091 102 R CA 0.587 56.320 56.100 -0.611 0.000 1.004 102 R CB -0.223 29.552 30.300 -0.875 0.000 0.865 102 R HN 0.282 nan 8.270 nan 0.000 0.469 103 F N -2.177 117.734 119.950 -0.067 0.000 2.724 103 F HA 0.334 4.861 4.527 -0.000 0.000 0.310 103 F C 1.666 177.408 175.800 -0.096 0.000 1.107 103 F CA -0.476 57.479 58.000 -0.074 0.000 1.218 103 F CB 0.294 39.246 39.000 -0.079 0.000 1.042 103 F HN -0.132 nan 8.300 nan 0.000 0.540 104 G N -0.146 108.634 108.800 -0.032 0.000 3.371 104 G HA2 0.118 4.078 3.960 -0.000 0.000 0.248 104 G HA3 0.118 4.078 3.960 -0.000 0.000 0.248 104 G C 0.155 175.008 174.900 -0.079 0.000 1.161 104 G CA -0.227 44.821 45.100 -0.088 0.000 0.796 104 G HN 0.180 nan 8.290 nan 0.000 0.539 105 E N -0.232 119.953 120.200 -0.024 0.000 2.418 105 E HA 0.218 4.568 4.350 -0.000 0.000 0.261 105 E C 1.369 177.977 176.600 0.012 0.000 1.070 105 E CA 0.123 56.524 56.400 0.003 0.000 0.931 105 E CB 0.563 30.274 29.700 0.018 0.000 0.954 105 E HN -0.045 nan 8.360 nan 0.000 0.439 106 T N 2.153 116.722 114.554 0.026 0.000 2.720 106 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 106 T C 1.260 175.971 174.700 0.020 0.000 1.037 106 T CA 1.132 63.248 62.100 0.027 0.000 1.144 106 T CB -0.007 68.883 68.868 0.037 0.000 0.864 106 T HN 0.295 nan 8.240 nan 0.000 0.444 107 K N 0.968 121.382 120.400 0.022 0.000 2.439 107 K HA 0.111 4.430 4.320 -0.000 0.000 0.197 107 K C 1.333 177.946 176.600 0.021 0.000 1.041 107 K CA 0.153 56.452 56.287 0.020 0.000 0.970 107 K CB -0.386 32.127 32.500 0.021 0.000 0.773 107 K HN 0.399 nan 8.250 nan 0.000 0.479 108 G N 0.865 109.680 108.800 0.026 0.000 2.537 108 G HA2 0.137 4.096 3.960 -0.000 0.000 0.297 108 G HA3 0.137 4.096 3.960 -0.000 0.000 0.297 108 G C 0.042 174.953 174.900 0.019 0.000 1.310 108 G CA -0.511 44.608 45.100 0.033 0.000 1.027 108 G HN 0.089 nan 8.290 nan 0.000 0.505 109 N N -0.198 118.510 118.700 0.014 0.000 2.497 109 N HA 0.247 4.987 4.740 -0.000 0.000 0.284 109 N C -0.485 175.016 175.510 -0.015 0.000 1.459 109 N CA -0.123 52.925 53.050 -0.004 0.000 0.899 109 N CB 1.180 39.660 38.487 -0.013 0.000 1.316 109 N HN 0.248 nan 8.380 nan 0.000 0.500 110 S N -0.181 115.518 115.700 -0.003 0.000 2.715 110 S HA 0.788 5.258 4.470 -0.000 0.000 0.307 110 S C -0.070 174.522 174.600 -0.013 0.000 1.119 110 S CA -0.671 57.518 58.200 -0.018 0.000 0.937 110 S CB 2.319 65.515 63.200 -0.007 0.000 1.150 110 S HN 0.210 nan 8.310 nan 0.000 0.521 111 A N 2.143 124.947 122.820 -0.026 0.000 3.365 111 A HA 0.474 4.794 4.320 -0.000 0.000 0.258 111 A C -2.895 174.662 177.584 -0.045 0.000 0.964 111 A CA -1.264 50.760 52.037 -0.021 0.000 0.988 111 A CB -0.066 18.930 19.000 -0.006 0.000 1.193 111 A HN 0.469 nan 8.150 nan 0.000 0.508 112 P HA 0.067 nan 4.420 nan 0.000 0.264 112 P C -0.115 177.115 177.300 -0.116 0.000 1.183 112 P CA 0.519 63.512 63.100 -0.178 0.000 0.763 112 P CB 0.756 32.204 31.700 -0.421 0.000 0.807 113 L N 4.107 125.277 121.223 -0.087 0.000 2.416 113 L HA 0.197 4.537 4.340 -0.000 0.000 0.272 113 L C 1.178 178.111 176.870 0.106 0.000 1.161 113 L CA -0.541 54.299 54.840 0.001 0.000 0.845 113 L CB 0.047 42.068 42.059 -0.065 0.000 1.119 113 L HN 0.292 nan 8.230 nan 0.000 0.464 114 I N 5.136 125.830 120.570 0.205 0.000 2.505 114 I HA 0.070 4.240 4.170 -0.000 0.000 0.287 114 I C 0.038 176.312 176.117 0.261 0.000 1.104 114 I CA 0.319 61.793 61.300 0.290 0.000 1.387 114 I CB 0.175 38.360 38.000 0.308 0.000 1.404 114 I HN 0.449 nan 8.210 nan 0.000 0.528 115 I N 4.807 125.529 120.570 0.252 0.000 3.191 115 I HA 0.718 4.888 4.170 -0.000 0.000 0.313 115 I C -0.605 175.609 176.117 0.162 0.000 1.193 115 I CA -0.775 60.627 61.300 0.170 0.000 0.968 115 I CB 2.071 40.108 38.000 0.062 0.000 1.262 115 I HN 0.406 nan 8.210 nan 0.000 0.456 116 R N 0.141 120.716 120.500 0.125 0.000 2.929 116 R HA 0.466 4.806 4.340 -0.000 0.000 0.259 116 R C -1.108 175.257 176.300 0.108 0.000 1.141 116 R CA -1.022 55.131 56.100 0.089 0.000 0.991 116 R CB 1.329 31.691 30.300 0.103 0.000 1.287 116 R HN 0.779 nan 8.270 nan 0.000 0.450 117 E N 0.441 120.709 120.200 0.114 0.000 2.210 117 E HA -0.155 4.195 4.350 -0.000 0.000 0.201 117 E C -2.504 174.262 176.600 0.277 0.000 1.339 117 E CA 0.468 57.009 56.400 0.236 0.000 0.699 117 E CB -1.134 28.718 29.700 0.254 0.000 1.126 117 E HN 0.214 nan 8.360 nan 0.000 0.355 118 P HA 0.546 nan 4.420 nan 0.000 0.281 118 P C -0.380 176.986 177.300 0.110 0.000 1.264 118 P CA -0.485 62.724 63.100 0.182 0.000 0.824 118 P CB 0.713 32.571 31.700 0.264 0.000 1.092 119 F N -1.613 118.163 119.950 -0.290 0.000 2.770 119 F HA 0.658 5.185 4.527 -0.000 0.000 0.313 119 F C -2.050 173.530 175.800 -0.368 0.000 1.154 119 F CA -1.214 56.182 58.000 -1.007 0.000 0.923 119 F CB 0.555 39.093 39.000 -0.770 0.000 1.301 119 F HN 0.051 nan 8.300 nan 0.000 0.449 120 I N 2.058 122.449 120.570 -0.299 0.000 2.569 120 I HA 0.847 5.017 4.170 -0.000 0.000 0.296 120 I C -0.651 175.513 176.117 0.079 0.000 1.028 120 I CA -1.090 60.079 61.300 -0.219 0.000 1.082 120 I CB 2.013 39.513 38.000 -0.832 0.000 1.264 120 I HN 1.008 nan 8.210 nan 0.000 0.429 121 A N 4.550 127.541 122.820 0.284 0.000 2.486 121 A HA 0.806 5.125 4.320 -0.000 0.000 0.300 121 A C -1.409 176.499 177.584 0.540 0.000 1.048 121 A CA -0.434 51.888 52.037 0.476 0.000 0.696 121 A CB 1.488 20.864 19.000 0.626 0.000 1.278 121 A HN 0.742 nan 8.150 nan 0.000 0.405 122 c N 1.084 119.949 118.600 0.441 0.000 2.507 122 c HA 0.885 5.454 4.570 -0.000 0.000 0.319 122 c C 1.123 175.267 174.090 0.090 0.000 1.208 122 c CA -0.129 56.403 56.329 0.339 0.000 1.619 122 c CB 1.186 43.860 42.510 0.275 0.000 2.230 122 c HN 1.197 nan 8.230 nan 0.000 0.492 123 G N 1.715 110.444 108.800 -0.118 0.000 2.671 123 G HA2 0.554 4.514 3.960 -0.000 0.000 0.275 123 G HA3 0.554 4.514 3.960 -0.000 0.000 0.275 123 G C -1.886 172.840 174.900 -0.289 0.000 1.368 123 G CA -0.649 44.096 45.100 -0.592 0.000 1.044 123 G HN 0.453 nan 8.290 nan 0.000 0.543 124 P HA 0.042 nan 4.420 nan 0.000 0.226 124 P C 0.995 178.249 177.300 -0.077 0.000 1.153 124 P CA 1.296 64.320 63.100 -0.127 0.000 0.777 124 P CB 0.173 31.815 31.700 -0.096 0.000 0.794 125 K N -2.613 117.735 120.400 -0.086 0.000 2.511 125 K HA 0.282 4.602 4.320 -0.000 0.000 0.209 125 K C 0.624 177.236 176.600 0.021 0.000 1.301 125 K CA -0.155 56.120 56.287 -0.020 0.000 0.967 125 K CB 0.820 33.315 32.500 -0.008 0.000 1.109 125 K HN -0.105 nan 8.250 nan 0.000 0.561 126 E N 0.566 120.796 120.200 0.050 0.000 2.314 126 E HA 0.358 4.708 4.350 -0.000 0.000 0.272 126 E C -1.516 175.194 176.600 0.182 0.000 0.884 126 E CA -0.978 55.490 56.400 0.115 0.000 0.753 126 E CB 2.349 32.151 29.700 0.169 0.000 1.213 126 E HN 0.190 nan 8.360 nan 0.000 0.432 127 c N 3.368 122.050 118.600 0.137 0.000 2.303 127 c HA 0.470 5.039 4.570 -0.000 0.000 0.326 127 c C -0.154 173.952 174.090 0.026 0.000 1.285 127 c CA -0.670 55.748 56.329 0.149 0.000 1.675 127 c CB 0.249 42.831 42.510 0.119 0.000 2.289 127 c HN 0.546 nan 8.230 nan 0.000 0.512 128 K N 1.638 122.015 120.400 -0.038 0.000 2.164 128 K HA 0.362 4.681 4.320 -0.000 0.000 0.258 128 K C -0.497 175.837 176.600 -0.444 0.000 0.951 128 K CA -0.397 55.653 56.287 -0.395 0.000 0.844 128 K CB 1.324 33.302 32.500 -0.869 0.000 1.099 128 K HN 0.808 nan 8.250 nan 0.000 0.435 129 H N 3.636 122.328 119.070 -0.630 0.000 2.595 129 H HA 0.257 4.813 4.556 -0.000 0.000 0.313 129 H C -1.162 173.765 175.328 -0.668 0.000 1.023 129 H CA -0.735 55.020 56.048 -0.489 0.000 1.218 129 H CB 0.363 29.956 29.762 -0.282 0.000 1.403 129 H HN 0.350 nan 8.280 nan 0.000 0.477 130 F N 2.925 122.501 119.950 -0.624 0.000 2.432 130 F HA 0.639 5.166 4.527 -0.000 0.000 0.329 130 F C 0.325 175.715 175.800 -0.685 0.000 1.076 130 F CA -0.251 57.269 58.000 -0.800 0.000 1.018 130 F CB 1.862 40.040 39.000 -1.371 0.000 1.201 130 F HN 0.603 nan 8.300 nan 0.000 0.489 131 A N 1.490 124.167 122.820 -0.238 0.000 2.599 131 A HA 0.749 5.069 4.320 -0.000 0.000 0.290 131 A C -1.875 175.695 177.584 -0.022 0.000 1.101 131 A CA -0.802 51.166 52.037 -0.115 0.000 0.674 131 A CB 1.228 20.126 19.000 -0.170 0.000 1.277 131 A HN 0.684 nan 8.150 nan 0.000 0.419 132 L N 1.843 123.088 121.223 0.038 0.000 2.272 132 L HA 0.399 4.739 4.340 -0.000 0.000 0.284 132 L C 0.656 177.520 176.870 -0.010 0.000 1.045 132 L CA -0.316 54.546 54.840 0.036 0.000 0.842 132 L CB 1.127 43.238 42.059 0.087 0.000 1.224 132 L HN 0.814 nan 8.230 nan 0.000 0.430 133 T N 0.626 115.156 114.554 -0.040 0.000 2.868 133 T HA 0.124 4.474 4.350 -0.000 0.000 0.292 133 T C 0.923 175.645 174.700 0.037 0.000 1.028 133 T CA -0.180 61.916 62.100 -0.006 0.000 1.059 133 T CB 0.472 69.274 68.868 -0.109 0.000 0.991 133 T HN 0.500 nan 8.240 nan 0.000 0.531 134 H N 2.909 122.097 119.070 0.197 0.000 2.519 134 H HA 0.077 4.632 4.556 -0.000 0.000 0.289 134 H C -0.254 175.271 175.328 0.329 0.000 1.040 134 H CA 0.001 56.202 56.048 0.256 0.000 1.165 134 H CB -0.139 29.764 29.762 0.235 0.000 1.462 134 H HN 0.797 nan 8.280 nan 0.000 0.555 135 Y N 0.114 120.564 120.300 0.250 0.000 3.389 135 Y HA -0.240 4.310 4.550 -0.000 0.000 0.213 135 Y C -0.248 175.752 175.900 0.168 0.000 1.272 135 Y CA 0.265 58.497 58.100 0.220 0.000 1.444 135 Y CB -1.450 37.102 38.460 0.154 0.000 1.445 135 Y HN 0.412 nan 8.280 nan 0.000 0.583 136 A N -0.320 122.711 122.820 0.351 0.000 2.594 136 A HA 1.019 5.339 4.320 -0.000 0.000 0.291 136 A C -0.939 176.811 177.584 0.276 0.000 1.105 136 A CA -0.209 52.029 52.037 0.334 0.000 0.694 136 A CB 1.297 20.533 19.000 0.393 0.000 1.291 136 A HN 1.259 nan 8.150 nan 0.000 0.410 137 A N 0.071 123.045 122.820 0.257 0.000 2.479 137 A HA 0.820 5.140 4.320 -0.000 0.000 0.296 137 A C -0.872 176.824 177.584 0.187 0.000 1.121 137 A CA -0.524 51.619 52.037 0.177 0.000 0.743 137 A CB 1.604 20.674 19.000 0.116 0.000 1.323 137 A HN 0.856 nan 8.150 nan 0.000 0.415 138 Q N 1.066 120.909 119.800 0.071 0.000 2.331 138 Q HA 0.489 4.829 4.340 -0.000 0.000 0.267 138 Q C -2.664 173.306 176.000 -0.050 0.000 1.006 138 Q CA -2.102 53.683 55.803 -0.031 0.000 0.818 138 Q CB 2.200 30.676 28.738 -0.436 0.000 1.276 138 Q HN 0.528 nan 8.270 nan 0.000 0.450 139 P HA 0.440 nan 4.420 nan 0.000 0.274 139 P C -0.501 176.826 177.300 0.044 0.000 1.246 139 P CA 0.067 63.210 63.100 0.072 0.000 0.795 139 P CB 1.200 32.922 31.700 0.037 0.000 1.006 140 G N -1.195 107.562 108.800 -0.071 0.000 2.430 140 G HA2 0.474 4.434 3.960 -0.000 0.000 0.300 140 G HA3 0.474 4.434 3.960 -0.000 0.000 0.300 140 G C -0.557 173.991 174.900 -0.586 0.000 1.330 140 G CA -0.165 44.813 45.100 -0.203 0.000 0.813 140 G HN 0.524 nan 8.290 nan 0.000 0.487 141 G N -1.366 107.093 108.800 -0.569 0.000 3.863 141 G HA2 0.407 4.367 3.960 -0.000 0.000 0.290 141 G HA3 0.407 4.367 3.960 -0.000 0.000 0.290 141 G C -0.260 174.190 174.900 -0.749 0.000 1.018 141 G CA 0.082 44.762 45.100 -0.701 0.000 0.824 141 G HN 0.350 nan 8.290 nan 0.000 0.507 142 Y N 0.062 120.256 120.300 -0.176 0.000 2.751 142 Y HA 0.317 4.866 4.550 -0.000 0.000 0.289 142 Y C 1.324 177.322 175.900 0.163 0.000 1.110 142 Y CA -1.452 56.655 58.100 0.011 0.000 1.251 142 Y CB -0.003 38.501 38.460 0.072 0.000 1.178 142 Y HN 0.156 nan 8.280 nan 0.000 0.540 143 Y N -0.467 119.926 120.300 0.155 0.000 2.224 143 Y HA -0.208 4.342 4.550 -0.000 0.000 0.289 143 Y C 1.292 177.249 175.900 0.094 0.000 1.146 143 Y CA 0.194 58.383 58.100 0.149 0.000 1.182 143 Y CB -0.838 37.717 38.460 0.158 0.000 0.983 143 Y HN 0.161 nan 8.280 nan 0.000 0.524 144 N N 0.453 119.292 118.700 0.232 0.000 2.414 144 N HA 0.202 4.942 4.740 -0.000 0.000 0.268 144 N C 0.960 176.532 175.510 0.103 0.000 1.286 144 N CA 1.438 54.568 53.050 0.133 0.000 0.896 144 N CB 0.105 38.651 38.487 0.098 0.000 1.093 144 N HN 0.542 nan 8.380 nan 0.000 0.480 145 G N 1.626 110.447 108.800 0.036 0.000 2.184 145 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.206 145 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.206 145 G C 0.880 175.671 174.900 -0.182 0.000 0.995 145 G CA 0.449 45.541 45.100 -0.013 0.000 0.651 145 G HN 0.711 nan 8.290 nan 0.000 0.511 146 T N -1.584 112.841 114.554 -0.215 0.000 3.085 146 T HA 0.183 4.533 4.350 -0.000 0.000 0.263 146 T C 1.961 176.442 174.700 -0.364 0.000 1.127 146 T CA 1.202 62.985 62.100 -0.528 0.000 1.103 146 T CB -0.098 68.689 68.868 -0.135 0.000 0.921 146 T HN 0.417 nan 8.240 nan 0.000 0.510 147 R N 0.951 121.296 120.500 -0.258 0.000 2.200 147 R HA 0.217 4.557 4.340 -0.000 0.000 0.208 147 R C 1.574 177.789 176.300 -0.142 0.000 1.033 147 R CA 0.287 56.168 56.100 -0.365 0.000 1.000 147 R CB -0.264 29.783 30.300 -0.423 0.000 0.906 147 R HN 0.500 nan 8.270 nan 0.000 0.462 148 G N 0.493 109.256 108.800 -0.061 0.000 2.664 148 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.242 148 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.242 148 G C -0.093 174.905 174.900 0.164 0.000 1.225 148 G CA -0.339 44.785 45.100 0.039 0.000 0.849 148 G HN 0.027 nan 8.290 nan 0.000 0.581 149 D N -0.298 120.150 120.400 0.080 0.000 2.324 149 D HA 0.082 4.722 4.640 -0.000 0.000 0.212 149 D C 0.963 177.265 176.300 0.002 0.000 0.984 149 D CA 0.734 54.773 54.000 0.065 0.000 0.885 149 D CB 0.475 41.269 40.800 -0.010 0.000 0.996 149 D HN 0.338 nan 8.370 nan 0.000 0.505 150 R N 0.477 120.906 120.500 -0.117 0.000 2.621 150 R HA 0.464 4.804 4.340 -0.000 0.000 0.284 150 R C -0.880 175.383 176.300 -0.062 0.000 0.998 150 R CA -0.721 55.193 56.100 -0.311 0.000 0.895 150 R CB 1.852 31.495 30.300 -1.096 0.000 1.195 150 R HN 0.017 nan 8.270 nan 0.000 0.450 151 N N -0.470 118.310 118.700 0.133 0.000 3.277 151 N HA 0.188 4.928 4.740 -0.000 0.000 0.278 151 N C -0.577 175.094 175.510 0.267 0.000 1.544 151 N CA -1.083 52.071 53.050 0.174 0.000 0.869 151 N CB 0.821 39.419 38.487 0.185 0.000 1.584 151 N HN 0.270 nan 8.380 nan 0.000 0.564 152 K N -0.436 120.080 120.400 0.193 0.000 2.486 152 K HA 0.273 4.593 4.320 -0.000 0.000 0.194 152 K C 0.655 177.359 176.600 0.173 0.000 1.033 152 K CA 0.633 57.021 56.287 0.169 0.000 1.004 152 K CB -0.311 32.253 32.500 0.106 0.000 0.798 152 K HN 0.403 nan 8.250 nan 0.000 0.495 153 L N -0.250 121.101 121.223 0.212 0.000 2.513 153 L HA 0.132 4.472 4.340 -0.000 0.000 0.222 153 L C 0.832 178.009 176.870 0.511 0.000 1.096 153 L CA -0.332 54.675 54.840 0.278 0.000 0.857 153 L CB 0.133 42.299 42.059 0.179 0.000 1.026 153 L HN -0.026 nan 8.230 nan 0.000 0.469 154 R N 0.286 120.996 120.500 0.350 0.000 2.538 154 R HA 0.075 4.415 4.340 -0.000 0.000 0.282 154 R C -0.990 175.465 176.300 0.258 0.000 1.009 154 R CA 0.610 56.868 56.100 0.264 0.000 1.063 154 R CB 0.061 30.473 30.300 0.186 0.000 0.945 154 R HN 0.066 nan 8.270 nan 0.000 0.414 155 H N 1.798 120.940 119.070 0.121 0.000 2.930 155 H HA 0.299 4.855 4.556 -0.000 0.000 0.371 155 H C -1.308 174.019 175.328 -0.002 0.000 1.169 155 H CA -0.806 55.303 56.048 0.101 0.000 1.157 155 H CB 1.378 31.255 29.762 0.191 0.000 1.789 155 H HN 0.380 nan 8.280 nan 0.000 0.547 156 L N 4.134 125.427 121.223 0.117 0.000 2.360 156 L HA 0.378 4.718 4.340 -0.000 0.000 0.276 156 L C -0.810 176.108 176.870 0.080 0.000 1.121 156 L CA -0.099 54.803 54.840 0.103 0.000 0.845 156 L CB -0.507 41.630 42.059 0.131 0.000 1.143 156 L HN 0.593 nan 8.230 nan 0.000 0.452 157 I N 2.150 122.695 120.570 -0.042 0.000 3.108 157 I HA 0.967 5.136 4.170 -0.000 0.000 0.312 157 I C -0.478 175.566 176.117 -0.122 0.000 1.095 157 I CA -0.409 60.761 61.300 -0.217 0.000 1.000 157 I CB 2.203 39.812 38.000 -0.652 0.000 1.229 157 I HN 0.622 nan 8.210 nan 0.000 0.454 158 S N 1.873 117.424 115.700 -0.248 0.000 2.570 158 S HA 0.914 5.383 4.470 -0.000 0.000 0.270 158 S C -0.830 173.534 174.600 -0.394 0.000 1.149 158 S CA -0.219 57.708 58.200 -0.455 0.000 0.837 158 S CB 1.334 64.106 63.200 -0.713 0.000 1.124 158 S HN 1.848 nan 8.310 nan 0.000 0.465 159 V N -1.069 118.599 119.914 -0.410 0.000 3.102 159 V HA 0.698 4.818 4.120 -0.000 0.000 0.312 159 V C -0.272 175.664 176.094 -0.263 0.000 1.135 159 V CA -1.326 60.810 62.300 -0.274 0.000 1.022 159 V CB 1.527 33.240 31.823 -0.183 0.000 1.056 159 V HN 1.223 nan 8.190 nan 0.000 0.436 160 K N 1.734 122.026 120.400 -0.180 0.000 2.447 160 K HA 0.240 4.560 4.320 -0.000 0.000 0.281 160 K C -0.300 176.248 176.600 -0.087 0.000 1.031 160 K CA -0.481 55.729 56.287 -0.128 0.000 1.019 160 K CB 0.615 33.067 32.500 -0.080 0.000 0.918 160 K HN 0.763 nan 8.250 nan 0.000 0.476 161 L N 4.986 126.165 121.223 -0.074 0.000 2.559 161 L HA 0.100 4.440 4.340 -0.000 0.000 0.274 161 L C 1.018 177.868 176.870 -0.034 0.000 1.205 161 L CA 2.138 56.946 54.840 -0.054 0.000 0.907 161 L CB 0.305 42.325 42.059 -0.064 0.000 1.153 161 L HN 0.991 nan 8.230 nan 0.000 0.490 162 G N 2.798 111.582 108.800 -0.026 0.000 2.284 162 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.201 162 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.201 162 G C 0.167 175.062 174.900 -0.008 0.000 0.998 162 G CA -0.220 44.872 45.100 -0.013 0.000 0.651 162 G HN 0.538 nan 8.290 nan 0.000 0.489 163 K N 1.086 121.478 120.400 -0.014 0.000 2.138 163 K HA 0.585 4.904 4.320 -0.000 0.000 0.263 163 K C 0.472 177.070 176.600 -0.003 0.000 0.965 163 K CA -0.883 55.389 56.287 -0.026 0.000 0.868 163 K CB 1.638 34.106 32.500 -0.054 0.000 1.083 163 K HN 0.152 nan 8.250 nan 0.000 0.443 164 I N 4.428 124.990 120.570 -0.014 0.000 2.533 164 I HA 0.056 4.226 4.170 -0.000 0.000 0.284 164 I C -1.876 174.212 176.117 -0.049 0.000 1.109 164 I CA -2.503 58.798 61.300 0.002 0.000 1.412 164 I CB 0.015 38.012 38.000 -0.006 0.000 1.396 164 I HN 0.146 nan 8.210 nan 0.000 0.543 165 P HA 0.122 nan 4.420 nan 0.000 0.260 165 P C -0.040 177.187 177.300 -0.122 0.000 1.651 165 P CA -0.122 62.900 63.100 -0.129 0.000 1.139 165 P CB -0.212 31.372 31.700 -0.193 0.000 1.756 166 T N -1.580 112.914 114.554 -0.100 0.000 2.910 166 T HA 0.261 4.611 4.350 -0.000 0.000 0.279 166 T C 1.453 176.122 174.700 -0.051 0.000 0.989 166 T CA -0.694 61.359 62.100 -0.078 0.000 0.968 166 T CB 0.293 69.116 68.868 -0.074 0.000 1.135 166 T HN -0.076 nan 8.240 nan 0.000 0.562 167 V N 1.047 120.953 119.914 -0.013 0.000 2.282 167 V HA -0.167 3.953 4.120 -0.000 0.000 0.249 167 V C 2.712 178.825 176.094 0.031 0.000 1.057 167 V CA 2.192 64.515 62.300 0.039 0.000 1.032 167 V CB -0.967 30.876 31.823 0.034 0.000 0.645 167 V HN 0.908 nan 8.190 nan 0.000 0.447 168 E N -0.490 119.702 120.200 -0.013 0.000 2.122 168 E HA -0.100 4.250 4.350 -0.000 0.000 0.190 168 E C 2.080 178.657 176.600 -0.039 0.000 0.977 168 E CA 0.680 57.065 56.400 -0.026 0.000 0.820 168 E CB -0.157 29.520 29.700 -0.038 0.000 0.770 168 E HN 0.507 nan 8.360 nan 0.000 0.462 169 N N 0.793 119.458 118.700 -0.058 0.000 2.188 169 N HA -0.041 4.698 4.740 -0.000 0.000 0.184 169 N C 0.519 175.971 175.510 -0.097 0.000 1.018 169 N CA 0.529 53.532 53.050 -0.078 0.000 0.858 169 N CB -0.043 38.391 38.487 -0.089 0.000 0.989 169 N HN -0.072 nan 8.380 nan 0.000 0.426 170 S N 0.266 115.903 115.700 -0.106 0.000 2.600 170 S HA 0.271 4.741 4.470 -0.000 0.000 0.265 170 S C 0.332 174.857 174.600 -0.125 0.000 1.325 170 S CA -0.413 57.683 58.200 -0.174 0.000 1.002 170 S CB 1.292 64.327 63.200 -0.275 0.000 0.921 170 S HN 0.201 nan 8.310 nan 0.000 0.554 171 I N 0.825 121.254 120.570 -0.234 0.000 2.545 171 I HA 0.465 4.635 4.170 -0.000 0.000 0.292 171 I C -1.614 174.280 176.117 -0.372 0.000 1.040 171 I CA -0.953 60.210 61.300 -0.229 0.000 1.068 171 I CB 0.922 38.712 38.000 -0.349 0.000 1.251 171 I HN 0.491 nan 8.210 nan 0.000 0.424 172 F N 6.704 126.428 119.950 -0.377 0.000 2.404 172 F HA 0.342 4.868 4.527 -0.000 0.000 0.358 172 F C 1.330 176.965 175.800 -0.274 0.000 1.120 172 F CA -0.336 57.505 58.000 -0.265 0.000 1.144 172 F CB 0.646 39.513 39.000 -0.222 0.000 1.133 172 F HN 0.553 nan 8.300 nan 0.000 0.495 173 H N 3.739 122.824 119.070 0.025 0.000 2.329 173 H HA 0.174 4.730 4.556 -0.000 0.000 0.306 173 H C 0.482 175.866 175.328 0.093 0.000 1.062 173 H CA 1.278 57.268 56.048 -0.096 0.000 1.364 173 H CB 0.439 30.020 29.762 -0.303 0.000 1.409 173 H HN 0.554 nan 8.280 nan 0.000 0.519 174 M N -1.345 118.437 119.600 0.302 0.000 2.694 174 M HA 0.601 5.081 4.480 -0.000 0.000 0.276 174 M C -1.590 174.686 176.300 -0.040 0.000 1.167 174 M CA -0.980 54.471 55.300 0.251 0.000 0.849 174 M CB 2.372 35.139 32.600 0.277 0.000 1.705 174 M HN -0.063 nan 8.290 nan 0.000 0.504 175 A N 1.655 124.265 122.820 -0.349 0.000 2.477 175 A HA 0.766 5.086 4.320 -0.000 0.000 0.246 175 A C 0.027 177.392 177.584 -0.366 0.000 1.078 175 A CA 0.405 51.976 52.037 -0.777 0.000 0.770 175 A CB -0.356 18.347 19.000 -0.495 0.000 1.011 175 A HN 1.907 nan 8.150 nan 0.000 0.494 176 A N 2.309 124.942 122.820 -0.312 0.000 2.573 176 A HA 0.526 4.846 4.320 -0.000 0.000 0.299 176 A C -0.308 177.206 177.584 -0.117 0.000 1.060 176 A CA -0.237 51.635 52.037 -0.274 0.000 0.736 176 A CB 0.236 19.152 19.000 -0.140 0.000 1.280 176 A HN 1.562 nan 8.150 nan 0.000 0.401 177 W N 1.455 122.755 121.300 -0.001 0.000 2.991 177 W HA 0.576 5.236 4.660 -0.000 0.000 0.391 177 W C -0.035 176.505 176.519 0.035 0.000 1.054 177 W CA 0.177 57.528 57.345 0.010 0.000 1.856 177 W CB 0.253 29.722 29.460 0.015 0.000 1.132 177 W HN 0.852 nan 8.180 nan 0.000 0.601 178 S N 0.409 116.216 115.700 0.178 0.000 2.543 178 S HA 0.690 5.160 4.470 -0.000 0.000 0.273 178 S C -0.580 174.038 174.600 0.030 0.000 1.152 178 S CA -0.056 58.248 58.200 0.174 0.000 0.910 178 S CB 1.316 64.660 63.200 0.239 0.000 1.105 178 S HN 0.316 nan 8.310 nan 0.000 0.465 179 G N 1.188 110.023 108.800 0.057 0.000 2.725 179 G HA2 0.814 4.774 3.960 -0.000 0.000 0.288 179 G HA3 0.814 4.774 3.960 -0.000 0.000 0.288 179 G C -1.177 173.662 174.900 -0.101 0.000 1.399 179 G CA -0.388 44.730 45.100 0.029 0.000 0.859 179 G HN 1.016 nan 8.290 nan 0.000 0.479 180 S N -2.034 113.602 115.700 -0.106 0.000 2.615 180 S HA 0.882 5.352 4.470 -0.000 0.000 0.268 180 S C -1.213 173.311 174.600 -0.127 0.000 1.146 180 S CA 0.435 58.452 58.200 -0.305 0.000 0.818 180 S CB 1.347 64.383 63.200 -0.273 0.000 1.111 180 S HN 2.368 nan 8.310 nan 0.000 0.465 181 A N 0.478 123.208 122.820 -0.150 0.000 2.586 181 A HA 0.854 5.174 4.320 -0.000 0.000 0.291 181 A C -0.960 176.642 177.584 0.030 0.000 1.062 181 A CA -0.143 51.790 52.037 -0.172 0.000 0.666 181 A CB 0.483 19.062 19.000 -0.702 0.000 1.281 181 A HN 2.291 nan 8.150 nan 0.000 0.421 182 c N -0.761 117.913 118.600 0.124 0.000 3.289 182 c HA 0.781 5.351 4.570 -0.000 0.000 0.354 182 c C -0.888 173.214 174.090 0.020 0.000 1.201 182 c CA -0.760 55.667 56.329 0.164 0.000 1.199 182 c CB 0.361 42.924 42.510 0.087 0.000 1.511 182 c HN 1.389 nan 8.230 nan 0.000 0.506 183 H N 0.683 119.562 119.070 -0.319 0.000 2.457 183 H HA 0.573 5.129 4.556 -0.000 0.000 0.335 183 H C 0.552 175.733 175.328 -0.246 0.000 1.115 183 H CA 0.293 55.970 56.048 -0.619 0.000 1.219 183 H CB 1.504 30.583 29.762 -1.139 0.000 1.471 183 H HN 0.838 nan 8.280 nan 0.000 0.491 184 D N 2.185 122.410 120.400 -0.293 0.000 2.349 184 D HA 0.161 4.800 4.640 -0.000 0.000 0.214 184 D C 1.499 177.892 176.300 0.156 0.000 1.063 184 D CA 0.593 54.595 54.000 0.003 0.000 0.847 184 D CB 0.573 41.432 40.800 0.099 0.000 0.933 184 D HN 0.817 nan 8.370 nan 0.000 0.513 185 G N 0.462 109.338 108.800 0.127 0.000 2.307 185 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.210 185 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.210 185 G C 1.182 176.116 174.900 0.057 0.000 1.005 185 G CA 0.211 45.421 45.100 0.184 0.000 0.634 185 G HN 0.385 nan 8.290 nan 0.000 0.496 186 K N -0.237 120.084 120.400 -0.131 0.000 2.367 186 K HA 0.430 4.750 4.320 -0.000 0.000 0.198 186 K C 0.491 176.903 176.600 -0.313 0.000 1.132 186 K CA 0.832 57.008 56.287 -0.185 0.000 0.941 186 K CB 0.861 33.213 32.500 -0.247 0.000 1.052 186 K HN 0.268 nan 8.250 nan 0.000 0.507 187 E N -0.574 119.246 120.200 -0.635 0.000 2.390 187 E HA 0.188 4.537 4.350 -0.000 0.000 0.280 187 E C -1.968 174.114 176.600 -0.864 0.000 0.992 187 E CA -0.678 55.304 56.400 -0.696 0.000 0.790 187 E CB 0.630 29.873 29.700 -0.761 0.000 1.248 187 E HN 0.003 nan 8.360 nan 0.000 0.447 188 W N 1.861 122.870 121.300 -0.486 0.000 2.266 188 W HA 0.395 5.055 4.660 -0.000 0.000 0.317 188 W C 0.087 176.315 176.519 -0.484 0.000 1.310 188 W CA -0.075 57.009 57.345 -0.435 0.000 1.207 188 W CB 1.372 30.573 29.460 -0.432 0.000 1.199 188 W HN 0.184 nan 8.180 nan 0.000 0.544 189 T N 3.865 118.353 114.554 -0.110 0.000 2.794 189 T HA 0.373 4.723 4.350 -0.000 0.000 0.280 189 T C -1.151 173.394 174.700 -0.260 0.000 0.987 189 T CA -0.420 61.670 62.100 -0.017 0.000 0.993 189 T CB 0.365 69.286 68.868 0.089 0.000 0.939 189 T HN 0.065 nan 8.240 nan 0.000 0.449 190 Y N 2.083 122.432 120.300 0.082 0.000 2.364 190 Y HA 0.667 5.217 4.550 -0.000 0.000 0.340 190 Y C -0.050 175.838 175.900 -0.021 0.000 0.975 190 Y CA -1.176 56.906 58.100 -0.030 0.000 1.089 190 Y CB 1.141 39.553 38.460 -0.079 0.000 1.192 190 Y HN 0.465 nan 8.280 nan 0.000 0.454 191 I N 2.191 122.811 120.570 0.084 0.000 2.498 191 I HA 0.767 4.936 4.170 -0.000 0.000 0.290 191 I C -0.057 176.067 176.117 0.010 0.000 1.032 191 I CA -0.400 60.917 61.300 0.028 0.000 1.073 191 I CB 2.304 40.283 38.000 -0.034 0.000 1.251 191 I HN 0.779 nan 8.210 nan 0.000 0.426 192 G N 4.973 113.764 108.800 -0.015 0.000 2.753 192 G HA2 0.614 4.574 3.960 -0.000 0.000 0.295 192 G HA3 0.614 4.574 3.960 -0.000 0.000 0.295 192 G C -1.681 173.109 174.900 -0.185 0.000 1.437 192 G CA -0.418 44.636 45.100 -0.077 0.000 1.094 192 G HN 0.305 nan 8.290 nan 0.000 0.540 193 V N 3.107 122.823 119.914 -0.330 0.000 2.435 193 V HA 0.687 4.807 4.120 -0.000 0.000 0.290 193 V C -0.467 174.978 176.094 -1.082 0.000 1.030 193 V CA -0.534 61.435 62.300 -0.553 0.000 0.881 193 V CB 1.425 32.931 31.823 -0.529 0.000 0.983 193 V HN 0.991 nan 8.190 nan 0.000 0.445 194 D N 2.606 122.457 120.400 -0.915 0.000 2.867 194 D HA 0.756 5.396 4.640 -0.000 0.000 0.308 194 D C 0.072 176.195 176.300 -0.296 0.000 1.202 194 D CA 0.104 53.498 54.000 -1.010 0.000 1.035 194 D CB 1.559 42.025 40.800 -0.558 0.000 1.427 194 D HN 1.216 nan 8.370 nan 0.000 0.570 195 G N -0.615 108.233 108.800 0.081 0.000 2.655 195 G HA2 0.098 4.058 3.960 -0.000 0.000 0.680 195 G HA3 0.098 4.058 3.960 -0.000 0.000 0.680 195 G C -2.913 172.198 174.900 0.351 0.000 1.302 195 G CA -0.439 44.775 45.100 0.189 0.000 0.872 195 G HN 0.679 nan 8.290 nan 0.000 0.540 196 P HA 0.399 nan 4.420 nan 0.000 0.276 196 P C 0.688 178.084 177.300 0.159 0.000 1.252 196 P CA -0.216 62.984 63.100 0.166 0.000 0.802 196 P CB 1.030 32.789 31.700 0.098 0.000 1.035 197 E N 1.322 121.566 120.200 0.073 0.000 2.086 197 E HA -0.245 4.105 4.350 -0.000 0.000 0.205 197 E C 1.492 178.119 176.600 0.046 0.000 1.027 197 E CA 2.351 58.763 56.400 0.021 0.000 0.830 197 E CB -1.002 28.682 29.700 -0.026 0.000 0.751 197 E HN 0.717 nan 8.360 nan 0.000 0.456 198 N N -1.164 117.561 118.700 0.041 0.000 2.398 198 N HA -0.049 4.691 4.740 -0.000 0.000 0.188 198 N C 0.339 175.877 175.510 0.046 0.000 1.122 198 N CA 0.290 53.359 53.050 0.032 0.000 0.866 198 N CB 0.276 38.775 38.487 0.020 0.000 0.970 198 N HN -0.084 nan 8.380 nan 0.000 0.462 199 N N 0.287 119.032 118.700 0.076 0.000 2.600 199 N HA 0.172 4.912 4.740 -0.000 0.000 0.246 199 N C -1.049 174.532 175.510 0.119 0.000 1.454 199 N CA -0.202 52.900 53.050 0.087 0.000 1.120 199 N CB 0.523 39.053 38.487 0.072 0.000 1.478 199 N HN 0.355 nan 8.380 nan 0.000 0.541 200 A N 0.403 123.317 122.820 0.157 0.000 2.455 200 A HA 0.440 4.760 4.320 -0.000 0.000 0.244 200 A C -0.193 177.430 177.584 0.066 0.000 1.099 200 A CA 0.211 52.354 52.037 0.176 0.000 0.786 200 A CB 0.284 19.493 19.000 0.348 0.000 1.051 200 A HN 0.447 nan 8.150 nan 0.000 0.508 201 L N 0.404 121.605 121.223 -0.036 0.000 2.470 201 L HA 0.581 4.921 4.340 -0.000 0.000 0.268 201 L C -0.866 175.916 176.870 -0.147 0.000 0.964 201 L CA -0.313 54.469 54.840 -0.097 0.000 0.839 201 L CB 1.730 43.725 42.059 -0.106 0.000 1.276 201 L HN 0.742 nan 8.230 nan 0.000 0.403 202 L N 5.000 126.167 121.223 -0.093 0.000 2.326 202 L HA 0.526 4.866 4.340 -0.000 0.000 0.278 202 L C -0.797 176.036 176.870 -0.061 0.000 1.092 202 L CA -0.090 54.703 54.840 -0.078 0.000 0.810 202 L CB 0.453 42.512 42.059 0.001 0.000 1.153 202 L HN 0.632 nan 8.230 nan 0.000 0.439 203 K N 6.574 126.944 120.400 -0.049 0.000 2.378 203 K HA 0.569 4.888 4.320 -0.000 0.000 0.252 203 K C -1.330 175.308 176.600 0.064 0.000 0.931 203 K CA -0.614 55.681 56.287 0.013 0.000 0.794 203 K CB 2.435 34.947 32.500 0.020 0.000 1.181 203 K HN 0.508 nan 8.250 nan 0.000 0.425 204 I N 2.228 122.858 120.570 0.099 0.000 2.433 204 I HA 0.353 4.523 4.170 -0.000 0.000 0.292 204 I C -0.527 175.683 176.117 0.155 0.000 1.001 204 I CA -0.842 60.521 61.300 0.105 0.000 1.119 204 I CB 1.868 39.901 38.000 0.055 0.000 1.289 204 I HN 0.463 nan 8.210 nan 0.000 0.438 205 K N 5.555 126.052 120.400 0.162 0.000 2.426 205 K HA 0.378 4.698 4.320 -0.000 0.000 0.254 205 K C -1.957 174.807 176.600 0.274 0.000 0.936 205 K CA -0.597 55.753 56.287 0.105 0.000 0.801 205 K CB 1.847 34.300 32.500 -0.079 0.000 1.139 205 K HN 0.480 nan 8.250 nan 0.000 0.424 206 Y N 4.444 124.784 120.300 0.066 0.000 2.402 206 Y HA 0.367 4.917 4.550 -0.000 0.000 0.332 206 Y C 0.631 176.603 175.900 0.120 0.000 0.960 206 Y CA 0.720 58.872 58.100 0.086 0.000 1.228 206 Y CB 1.078 39.563 38.460 0.042 0.000 1.120 206 Y HN 1.012 nan 8.280 nan 0.000 0.491 207 G N 4.730 113.529 108.800 -0.001 0.000 2.601 207 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.306 207 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.306 207 G C 0.838 175.817 174.900 0.132 0.000 1.172 207 G CA 0.727 45.870 45.100 0.072 0.000 0.966 207 G HN 0.493 nan 8.290 nan 0.000 0.542 208 E N 1.631 121.851 120.200 0.034 0.000 2.452 208 E HA 0.491 4.841 4.350 -0.000 0.000 0.197 208 E C 1.261 177.797 176.600 -0.107 0.000 1.022 208 E CA 0.811 57.193 56.400 -0.030 0.000 0.890 208 E CB 0.520 30.222 29.700 0.003 0.000 0.918 208 E HN 0.934 nan 8.360 nan 0.000 0.496 209 A N 0.871 123.662 122.820 -0.049 0.000 2.290 209 A HA 0.454 4.773 4.320 -0.000 0.000 0.310 209 A C -0.928 176.596 177.584 -0.100 0.000 1.202 209 A CA -0.493 51.531 52.037 -0.022 0.000 0.837 209 A CB 0.043 19.096 19.000 0.089 0.000 1.139 209 A HN -0.014 nan 8.150 nan 0.000 0.509 210 Y N 1.835 122.200 120.300 0.108 0.000 2.496 210 Y HA 0.225 4.774 4.550 -0.000 0.000 0.334 210 Y C 1.739 177.689 175.900 0.084 0.000 1.080 210 Y CA 0.945 59.101 58.100 0.094 0.000 1.355 210 Y CB 0.753 39.251 38.460 0.063 0.000 1.193 210 Y HN 0.785 nan 8.280 nan 0.000 0.523 211 T N -2.506 112.158 114.554 0.184 0.000 2.955 211 T HA 0.241 4.591 4.350 -0.000 0.000 0.251 211 T C -0.071 174.679 174.700 0.083 0.000 1.002 211 T CA 0.113 62.284 62.100 0.118 0.000 0.970 211 T CB 0.541 69.459 68.868 0.083 0.000 1.091 211 T HN 0.486 nan 8.240 nan 0.000 0.495 212 D N 0.444 120.895 120.400 0.085 0.000 2.710 212 D HA 0.464 5.104 4.640 -0.000 0.000 0.276 212 D C -1.507 174.820 176.300 0.045 0.000 1.267 212 D CA -0.070 53.962 54.000 0.054 0.000 0.772 212 D CB 1.964 42.783 40.800 0.032 0.000 1.299 212 D HN 0.322 nan 8.370 nan 0.000 0.421 213 T N -1.701 112.865 114.554 0.020 0.000 2.883 213 T HA 0.660 5.010 4.350 -0.000 0.000 0.301 213 T C -1.516 173.181 174.700 -0.005 0.000 1.158 213 T CA -0.649 61.430 62.100 -0.035 0.000 1.007 213 T CB 1.474 70.246 68.868 -0.161 0.000 1.186 213 T HN 0.315 nan 8.240 nan 0.000 0.499 214 Y N 0.979 121.173 120.300 -0.176 0.000 2.446 214 Y HA 0.536 5.086 4.550 -0.000 0.000 0.345 214 Y C -0.168 175.613 175.900 -0.197 0.000 0.984 214 Y CA -0.828 57.202 58.100 -0.117 0.000 1.058 214 Y CB 1.625 40.071 38.460 -0.023 0.000 1.220 214 Y HN 0.786 nan 8.280 nan 0.000 0.455 215 H N 2.340 121.225 119.070 -0.307 0.000 2.467 215 H HA 0.186 4.742 4.556 -0.000 0.000 0.331 215 H C -0.163 175.156 175.328 -0.014 0.000 1.120 215 H CA -0.423 55.546 56.048 -0.131 0.000 1.270 215 H CB 2.051 31.721 29.762 -0.154 0.000 1.466 215 H HN 0.632 nan 8.280 nan 0.000 0.504 216 S N 2.047 117.840 115.700 0.155 0.000 2.573 216 S HA -0.106 4.364 4.470 -0.000 0.000 0.297 216 S C 0.524 175.192 174.600 0.113 0.000 1.280 216 S CA 0.154 58.404 58.200 0.085 0.000 1.061 216 S CB -0.110 63.119 63.200 0.049 0.000 0.812 216 S HN 0.674 nan 8.310 nan 0.000 0.500 217 Y N 2.097 122.459 120.300 0.104 0.000 2.563 217 Y HA 0.691 5.241 4.550 -0.000 0.000 0.250 217 Y C 0.951 176.892 175.900 0.069 0.000 1.126 217 Y CA -0.046 58.105 58.100 0.085 0.000 1.231 217 Y CB -0.180 38.363 38.460 0.138 0.000 1.288 217 Y HN 0.597 nan 8.280 nan 0.000 0.537 218 A N 0.338 123.038 122.820 -0.201 0.000 2.585 218 A HA 0.285 4.605 4.320 -0.000 0.000 0.266 218 A C 0.374 177.917 177.584 -0.069 0.000 1.178 218 A CA -0.045 51.941 52.037 -0.084 0.000 0.966 218 A CB -0.668 18.250 19.000 -0.136 0.000 1.170 218 A HN 0.428 nan 8.150 nan 0.000 0.558 219 N N 0.333 118.995 118.700 -0.063 0.000 2.721 219 N HA -0.185 4.555 4.740 -0.000 0.000 0.249 219 N C -0.508 174.987 175.510 -0.024 0.000 1.072 219 N CA 1.116 54.153 53.050 -0.022 0.000 0.710 219 N CB -0.990 37.497 38.487 0.001 0.000 0.993 219 N HN 0.453 nan 8.380 nan 0.000 0.547 220 N N 0.724 119.395 118.700 -0.049 0.000 2.685 220 N HA 0.293 5.032 4.740 -0.000 0.000 0.252 220 N C -0.771 174.722 175.510 -0.028 0.000 1.261 220 N CA -0.495 52.535 53.050 -0.034 0.000 0.768 220 N CB 0.212 38.676 38.487 -0.039 0.000 1.304 220 N HN 0.265 nan 8.380 nan 0.000 0.536 221 I N 1.003 121.582 120.570 0.016 0.000 7.316 221 I HA -0.333 3.837 4.170 -0.000 0.000 0.126 221 I C 0.086 176.277 176.117 0.123 0.000 1.806 221 I CA -0.031 61.313 61.300 0.074 0.000 2.125 221 I CB -0.896 37.086 38.000 -0.031 0.000 3.572 221 I HN 0.391 nan 8.210 nan 0.000 0.196 222 L N 3.964 125.261 121.223 0.122 0.000 2.628 222 L HA 0.147 4.487 4.340 -0.000 0.000 0.292 222 L C 0.648 177.640 176.870 0.203 0.000 1.250 222 L CA 1.398 56.292 54.840 0.090 0.000 0.892 222 L CB 0.156 42.260 42.059 0.075 0.000 1.138 222 L HN 0.446 nan 8.230 nan 0.000 0.502 223 R N 2.198 122.772 120.500 0.123 0.000 2.668 223 R HA 0.565 4.905 4.340 -0.000 0.000 0.272 223 R C -0.780 175.555 176.300 0.058 0.000 1.019 223 R CA -0.304 55.888 56.100 0.155 0.000 0.894 223 R CB 1.969 32.345 30.300 0.127 0.000 1.228 223 R HN 0.799 nan 8.270 nan 0.000 0.460 224 T N -0.628 113.951 114.554 0.041 0.000 2.678 224 T HA 0.198 4.547 4.350 -0.000 0.000 0.260 224 T C 0.492 175.166 174.700 -0.044 0.000 0.932 224 T CA -0.305 61.774 62.100 -0.036 0.000 1.043 224 T CB 1.468 70.290 68.868 -0.077 0.000 1.413 224 T HN 0.588 nan 8.240 nan 0.000 0.568 225 Q N -0.039 119.694 119.800 -0.112 0.000 2.230 225 Q HA -0.003 4.337 4.340 -0.000 0.000 0.202 225 Q C -0.095 175.826 176.000 -0.132 0.000 0.963 225 Q CA 0.916 56.640 55.803 -0.131 0.000 0.866 225 Q CB 0.104 28.734 28.738 -0.181 0.000 0.931 225 Q HN 0.585 nan 8.270 nan 0.000 0.452 226 E N -0.027 120.070 120.200 -0.171 0.000 2.722 226 E HA -0.185 4.165 4.350 -0.000 0.000 0.265 226 E C -0.551 175.750 176.600 -0.499 0.000 1.081 226 E CA 1.233 57.533 56.400 -0.166 0.000 0.781 226 E CB -2.202 27.593 29.700 0.159 0.000 1.372 226 E HN 0.460 nan 8.360 nan 0.000 0.423 227 S N -2.736 112.451 115.700 -0.855 0.000 2.636 227 S HA 0.740 5.209 4.470 -0.000 0.000 0.268 227 S C -0.353 173.757 174.600 -0.815 0.000 1.159 227 S CA -0.646 56.971 58.200 -0.971 0.000 0.815 227 S CB 1.702 64.768 63.200 -0.223 0.000 1.130 227 S HN 0.639 nan 8.310 nan 0.000 0.471 228 A N 0.847 123.467 122.820 -0.333 0.000 2.548 228 A HA 0.468 4.788 4.320 -0.000 0.000 0.247 228 A C 1.054 178.607 177.584 -0.052 0.000 1.067 228 A CA -0.105 51.903 52.037 -0.048 0.000 0.757 228 A CB -1.603 17.524 19.000 0.210 0.000 0.996 228 A HN 1.650 nan 8.150 nan 0.000 0.504 229 c N 2.191 120.761 118.600 -0.050 0.000 2.713 229 c HA 0.479 5.048 4.570 -0.000 0.000 0.330 229 c C 0.316 174.441 174.090 0.059 0.000 1.416 229 c CA -1.240 55.086 56.329 -0.006 0.000 2.351 229 c CB -0.219 42.278 42.510 -0.022 0.000 2.388 229 c HN 0.792 nan 8.230 nan 0.000 0.729 230 N N -0.388 118.356 118.700 0.072 0.000 2.480 230 N HA 0.386 5.126 4.740 -0.000 0.000 0.289 230 N C -1.658 174.017 175.510 0.275 0.000 1.073 230 N CA -0.143 52.985 53.050 0.130 0.000 0.885 230 N CB 1.747 40.116 38.487 -0.196 0.000 1.421 230 N HN 0.759 nan 8.380 nan 0.000 0.503 231 c N 2.766 121.562 118.600 0.328 0.000 2.351 231 c HA 0.632 5.202 4.570 -0.000 0.000 0.326 231 c C 0.562 174.743 174.090 0.151 0.000 1.272 231 c CA -0.800 55.646 56.329 0.195 0.000 1.650 231 c CB -0.069 42.461 42.510 0.033 0.000 2.257 231 c HN 0.649 nan 8.230 nan 0.000 0.505 232 I N 2.228 122.839 120.570 0.069 0.000 2.533 232 I HA 0.578 4.747 4.170 -0.000 0.000 0.290 232 I C 0.896 176.758 176.117 -0.425 0.000 1.056 232 I CA 0.401 61.555 61.300 -0.243 0.000 1.057 232 I CB 1.526 39.458 38.000 -0.114 0.000 1.240 232 I HN 0.929 nan 8.210 nan 0.000 0.423 233 G N 4.620 112.899 108.800 -0.868 0.000 2.296 233 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.282 233 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.282 233 G C 1.016 175.303 174.900 -1.022 0.000 1.014 233 G CA 0.587 45.249 45.100 -0.730 0.000 0.812 233 G HN 1.978 nan 8.290 nan 0.000 0.508 234 G N -1.715 106.459 108.800 -1.044 0.000 2.176 234 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.232 234 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.232 234 G C 0.067 174.462 174.900 -0.842 0.000 0.986 234 G CA 0.335 44.494 45.100 -1.568 0.000 0.643 234 G HN 0.983 nan 8.290 nan 0.000 0.522 235 N N 0.460 118.833 118.700 -0.545 0.000 2.422 235 N HA 0.514 5.254 4.740 -0.000 0.000 0.266 235 N C -0.291 175.030 175.510 -0.315 0.000 1.007 235 N CA 0.136 52.931 53.050 -0.424 0.000 0.941 235 N CB 1.378 39.664 38.487 -0.335 0.000 1.115 235 N HN 0.243 nan 8.380 nan 0.000 0.492 236 c N 2.654 121.032 118.600 -0.370 0.000 2.355 236 c HA 0.491 5.061 4.570 -0.000 0.000 0.332 236 c C -0.286 173.606 174.090 -0.331 0.000 1.255 236 c CA -0.790 55.420 56.329 -0.199 0.000 1.792 236 c CB -0.760 41.673 42.510 -0.129 0.000 2.300 236 c HN 0.577 nan 8.230 nan 0.000 0.515 237 Y N 2.310 122.583 120.300 -0.044 0.000 2.352 237 Y HA 0.697 5.247 4.550 -0.000 0.000 0.339 237 Y C -0.110 175.803 175.900 0.020 0.000 0.992 237 Y CA -0.744 57.345 58.100 -0.018 0.000 1.100 237 Y CB 1.290 39.719 38.460 -0.051 0.000 1.192 237 Y HN 0.521 nan 8.280 nan 0.000 0.458 238 L N 5.018 126.343 121.223 0.171 0.000 2.438 238 L HA 0.513 4.853 4.340 -0.000 0.000 0.270 238 L C -1.006 175.788 176.870 -0.127 0.000 0.972 238 L CA -0.819 54.033 54.840 0.019 0.000 0.831 238 L CB 1.699 43.706 42.059 -0.086 0.000 1.273 238 L HN 0.705 nan 8.230 nan 0.000 0.405 239 M N 6.417 125.814 119.600 -0.338 0.000 2.235 239 M HA 0.509 4.989 4.480 -0.000 0.000 0.351 239 M C -0.931 175.125 176.300 -0.407 0.000 1.178 239 M CA -0.271 54.557 55.300 -0.786 0.000 1.143 239 M CB 0.761 32.901 32.600 -0.766 0.000 1.530 239 M HN 0.730 nan 8.290 nan 0.000 0.461 240 I N 0.399 120.749 120.570 -0.367 0.000 3.074 240 I HA 0.765 4.935 4.170 -0.000 0.000 0.310 240 I C -0.971 175.116 176.117 -0.050 0.000 1.153 240 I CA -0.610 60.601 61.300 -0.147 0.000 0.993 240 I CB 2.570 40.523 38.000 -0.078 0.000 1.237 240 I HN 0.617 nan 8.210 nan 0.000 0.443 241 T N 0.712 115.281 114.554 0.026 0.000 2.816 241 T HA 0.512 4.862 4.350 -0.000 0.000 0.299 241 T C -2.155 172.522 174.700 -0.039 0.000 1.230 241 T CA -0.219 61.916 62.100 0.058 0.000 1.007 241 T CB 1.872 70.748 68.868 0.014 0.000 1.289 241 T HN 0.923 nan 8.240 nan 0.000 0.508 242 D N -0.711 119.605 120.400 -0.140 0.000 2.769 242 D HA 0.604 5.244 4.640 -0.000 0.000 0.219 242 D C -0.303 175.874 176.300 -0.205 0.000 1.245 242 D CA 1.030 54.853 54.000 -0.295 0.000 0.801 242 D CB 1.665 41.961 40.800 -0.841 0.000 1.598 242 D HN 1.094 nan 8.370 nan 0.000 0.485 243 G N 0.685 109.398 108.800 -0.145 0.000 2.334 243 G HA2 0.311 4.270 3.960 -0.000 0.000 0.315 243 G HA3 0.311 4.270 3.960 -0.000 0.000 0.315 243 G C -1.166 173.688 174.900 -0.077 0.000 1.284 243 G CA -0.145 44.893 45.100 -0.102 0.000 0.985 243 G HN 0.611 nan 8.290 nan 0.000 0.504 244 S N -0.256 115.409 115.700 -0.059 0.000 2.523 244 S HA 0.574 5.043 4.470 -0.000 0.000 0.275 244 S C 1.633 176.243 174.600 0.017 0.000 1.281 244 S CA 0.847 59.035 58.200 -0.020 0.000 1.050 244 S CB 1.082 64.280 63.200 -0.003 0.000 0.937 244 S HN 2.092 nan 8.310 nan 0.000 0.492 245 A N 4.085 126.928 122.820 0.039 0.000 2.125 245 A HA 0.038 4.358 4.320 -0.000 0.000 0.219 245 A C 2.036 179.678 177.584 0.097 0.000 1.156 245 A CA 1.548 53.646 52.037 0.102 0.000 0.671 245 A CB -0.431 18.595 19.000 0.044 0.000 0.794 245 A HN 0.731 nan 8.150 nan 0.000 0.459 246 S N -2.050 113.670 115.700 0.034 0.000 2.512 246 S HA 0.393 4.863 4.470 -0.000 0.000 0.216 246 S C 1.054 175.610 174.600 -0.072 0.000 1.006 246 S CA 0.327 58.500 58.200 -0.044 0.000 0.915 246 S CB 0.499 63.676 63.200 -0.039 0.000 0.824 246 S HN 0.780 nan 8.310 nan 0.000 0.497 247 G N 1.038 109.850 108.800 0.019 0.000 3.340 247 G HA2 0.476 4.435 3.960 -0.000 0.000 0.176 247 G HA3 0.476 4.435 3.960 -0.000 0.000 0.176 247 G C -0.824 174.174 174.900 0.164 0.000 1.103 247 G CA -0.559 44.580 45.100 0.064 0.000 0.779 247 G HN 0.130 nan 8.290 nan 0.000 0.673 248 I N 1.786 122.441 120.570 0.141 0.000 2.533 248 I HA 0.361 4.531 4.170 -0.000 0.000 0.284 248 I C -0.196 175.849 176.117 -0.119 0.000 1.109 248 I CA 0.139 61.492 61.300 0.088 0.000 1.412 248 I CB 0.540 38.593 38.000 0.087 0.000 1.396 248 I HN 0.048 nan 8.210 nan 0.000 0.543 249 S N 5.492 120.995 115.700 -0.328 0.000 2.524 249 S HA 0.187 4.657 4.470 -0.000 0.000 0.227 249 S C -0.122 174.395 174.600 -0.138 0.000 1.304 249 S CA -0.704 57.300 58.200 -0.326 0.000 1.185 249 S CB 0.731 63.577 63.200 -0.590 0.000 1.104 249 S HN 0.592 nan 8.310 nan 0.000 0.475 250 E N 2.503 122.720 120.200 0.029 0.000 2.105 250 E HA 0.269 4.619 4.350 -0.000 0.000 0.285 250 E C 0.499 177.215 176.600 0.194 0.000 1.055 250 E CA -0.599 55.870 56.400 0.115 0.000 0.843 250 E CB 0.322 30.105 29.700 0.139 0.000 1.067 250 E HN 0.777 nan 8.360 nan 0.000 0.398 251 C N 3.752 123.134 119.300 0.137 0.000 2.580 251 C HA 0.597 5.057 4.460 -0.000 0.000 0.371 251 C C 0.175 175.228 174.990 0.104 0.000 1.308 251 C CA -0.681 58.404 59.018 0.113 0.000 2.428 251 C CB 0.195 27.938 27.740 0.005 0.000 2.529 251 C HN 0.833 nan 8.230 nan 0.000 0.657 252 R N 0.269 120.768 120.500 -0.000 0.000 2.905 252 R HA 0.724 5.064 4.340 -0.000 0.000 0.260 252 R C -1.690 174.463 176.300 -0.246 0.000 1.086 252 R CA -0.502 55.569 56.100 -0.048 0.000 0.978 252 R CB 1.286 31.502 30.300 -0.140 0.000 1.215 252 R HN 0.693 nan 8.270 nan 0.000 0.480 253 F N 0.904 120.766 119.950 -0.147 0.000 2.529 253 F HA 0.450 4.977 4.527 -0.000 0.000 0.320 253 F C -0.304 175.365 175.800 -0.218 0.000 1.118 253 F CA -0.784 57.136 58.000 -0.132 0.000 0.915 253 F CB 1.610 40.580 39.000 -0.050 0.000 1.161 253 F HN 0.011 nan 8.300 nan 0.000 0.445 254 L N 3.424 124.594 121.223 -0.089 0.000 2.307 254 L HA 0.472 4.812 4.340 -0.000 0.000 0.282 254 L C -0.281 176.496 176.870 -0.155 0.000 1.051 254 L CA -0.850 53.873 54.840 -0.194 0.000 0.804 254 L CB 1.740 43.624 42.059 -0.292 0.000 1.197 254 L HN 0.534 nan 8.230 nan 0.000 0.431 255 K N 4.442 124.698 120.400 -0.241 0.000 2.293 255 K HA 0.599 4.919 4.320 -0.000 0.000 0.267 255 K C -1.184 175.199 176.600 -0.362 0.000 1.010 255 K CA -0.386 55.627 56.287 -0.457 0.000 0.875 255 K CB 0.865 33.095 32.500 -0.450 0.000 1.106 255 K HN 0.512 nan 8.250 nan 0.000 0.450 256 I N 3.998 124.337 120.570 -0.385 0.000 2.465 256 I HA 0.420 4.590 4.170 -0.000 0.000 0.291 256 I C -0.410 175.514 176.117 -0.322 0.000 1.014 256 I CA -0.921 60.209 61.300 -0.284 0.000 1.093 256 I CB 2.010 39.880 38.000 -0.215 0.000 1.267 256 I HN 0.530 nan 8.210 nan 0.000 0.431 257 R N 5.070 125.388 120.500 -0.303 0.000 2.513 257 R HA 0.329 4.669 4.340 -0.000 0.000 0.301 257 R C -0.552 175.515 176.300 -0.388 0.000 0.968 257 R CA -0.391 55.502 56.100 -0.345 0.000 0.872 257 R CB 1.096 31.216 30.300 -0.301 0.000 1.177 257 R HN 0.685 nan 8.270 nan 0.000 0.444 258 E N 2.702 122.571 120.200 -0.552 0.000 2.238 258 E HA -0.276 4.074 4.350 -0.000 0.000 0.219 258 E C 0.523 176.507 176.600 -1.026 0.000 1.275 258 E CA 0.881 56.660 56.400 -1.035 0.000 0.714 258 E CB -1.080 28.362 29.700 -0.431 0.000 1.154 258 E HN 1.145 nan 8.360 nan 0.000 0.363 259 G N -0.194 108.128 108.800 -0.796 0.000 2.184 259 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.264 259 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.264 259 G C 0.233 175.036 174.900 -0.161 0.000 0.975 259 G CA 0.671 45.586 45.100 -0.308 0.000 0.642 259 G HN 0.333 nan 8.290 nan 0.000 0.536 260 R N -0.611 119.773 120.500 -0.193 0.000 2.637 260 R HA 0.652 4.992 4.340 -0.000 0.000 0.291 260 R C 0.060 176.289 176.300 -0.119 0.000 0.963 260 R CA -1.011 55.022 56.100 -0.112 0.000 0.901 260 R CB 1.468 31.716 30.300 -0.087 0.000 1.160 260 R HN 0.202 nan 8.270 nan 0.000 0.457 261 I N 4.421 124.948 120.570 -0.072 0.000 2.396 261 I HA 0.068 4.238 4.170 -0.000 0.000 0.289 261 I C 1.404 177.478 176.117 -0.072 0.000 1.056 261 I CA 0.308 61.561 61.300 -0.078 0.000 1.365 261 I CB 0.715 38.708 38.000 -0.013 0.000 1.407 261 I HN 0.689 nan 8.210 nan 0.000 0.509 262 I N 2.478 122.980 120.570 -0.113 0.000 4.227 262 I HA 0.422 4.592 4.170 -0.000 0.000 0.334 262 I C 0.329 176.395 176.117 -0.085 0.000 1.341 262 I CA -0.109 61.135 61.300 -0.094 0.000 1.123 262 I CB 0.239 38.169 38.000 -0.116 0.000 1.097 262 I HN 0.426 nan 8.210 nan 0.000 0.399 263 K N 1.583 121.919 120.400 -0.107 0.000 2.572 263 K HA 0.422 4.742 4.320 -0.000 0.000 0.263 263 K C -1.428 175.083 176.600 -0.148 0.000 0.932 263 K CA -0.453 55.773 56.287 -0.102 0.000 0.838 263 K CB 2.396 34.841 32.500 -0.093 0.000 1.366 263 K HN 0.102 nan 8.250 nan 0.000 0.425 264 E N 3.122 123.204 120.200 -0.197 0.000 2.191 264 E HA 0.402 4.752 4.350 -0.000 0.000 0.278 264 E C -0.733 175.525 176.600 -0.570 0.000 0.972 264 E CA -0.587 55.581 56.400 -0.386 0.000 0.804 264 E CB 1.760 31.193 29.700 -0.446 0.000 1.110 264 E HN 0.330 nan 8.360 nan 0.000 0.394 265 I N 3.383 123.648 120.570 -0.508 0.000 2.406 265 I HA 0.293 4.463 4.170 -0.000 0.000 0.290 265 I C -1.033 174.855 176.117 -0.382 0.000 0.999 265 I CA -0.765 60.319 61.300 -0.359 0.000 1.124 265 I CB 0.801 38.761 38.000 -0.067 0.000 1.289 265 I HN 0.385 nan 8.210 nan 0.000 0.441 266 F N 6.448 126.431 119.950 0.055 0.000 2.361 266 F HA 0.499 5.026 4.527 -0.000 0.000 0.364 266 F C -2.084 173.755 175.800 0.065 0.000 1.117 266 F CA -2.561 55.466 58.000 0.045 0.000 1.071 266 F CB 0.297 39.303 39.000 0.010 0.000 1.188 266 F HN 0.207 nan 8.300 nan 0.000 0.464 267 P HA 0.262 nan 4.420 nan 0.000 0.272 267 P C -0.120 177.269 177.300 0.148 0.000 1.230 267 P CA -0.365 62.846 63.100 0.186 0.000 0.788 267 P CB 0.773 32.608 31.700 0.224 0.000 0.949 268 T N -2.208 112.409 114.554 0.105 0.000 2.949 268 T HA 0.723 5.073 4.350 -0.000 0.000 0.287 268 T C 0.488 175.204 174.700 0.026 0.000 1.034 268 T CA 0.009 62.146 62.100 0.062 0.000 1.018 268 T CB 1.371 70.268 68.868 0.049 0.000 1.135 268 T HN 0.762 nan 8.240 nan 0.000 0.532 269 G N 0.983 109.775 108.800 -0.014 0.000 2.503 269 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.235 269 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.235 269 G C -0.251 174.616 174.900 -0.057 0.000 1.179 269 G CA -0.284 44.773 45.100 -0.071 0.000 0.944 269 G HN 0.880 nan 8.290 nan 0.000 0.580 270 R N 1.580 122.029 120.500 -0.085 0.000 2.609 270 R HA 0.323 4.663 4.340 -0.000 0.000 0.271 270 R C 1.463 177.773 176.300 0.016 0.000 1.403 270 R CA 0.842 56.911 56.100 -0.051 0.000 1.138 270 R CB -0.306 29.943 30.300 -0.084 0.000 1.142 270 R HN 1.263 nan 8.270 nan 0.000 0.559 271 V N 1.028 120.962 119.914 0.033 0.000 3.528 271 V HA 0.134 4.253 4.120 -0.000 0.000 0.294 271 V C 2.010 178.157 176.094 0.089 0.000 1.404 271 V CA -0.076 62.269 62.300 0.075 0.000 1.065 271 V CB -0.012 31.857 31.823 0.076 0.000 0.904 271 V HN 0.465 nan 8.190 nan 0.000 0.435 272 K N 0.983 121.427 120.400 0.074 0.000 2.090 272 K HA -0.281 4.038 4.320 -0.000 0.000 0.218 272 K C 0.631 177.372 176.600 0.235 0.000 1.055 272 K CA 2.541 58.894 56.287 0.109 0.000 0.941 272 K CB -0.223 32.295 32.500 0.031 0.000 0.722 272 K HN 0.807 nan 8.250 nan 0.000 0.458 273 H N -1.418 117.752 119.070 0.167 0.000 3.179 273 H HA 0.218 4.773 4.556 -0.000 0.000 0.331 273 H C -1.835 173.559 175.328 0.109 0.000 1.013 273 H CA -0.651 55.493 56.048 0.161 0.000 1.430 273 H CB 1.714 31.604 29.762 0.213 0.000 1.895 273 H HN -0.011 nan 8.280 nan 0.000 0.468 274 T N 5.340 120.062 114.554 0.280 0.000 2.928 274 T HA 0.298 4.648 4.350 -0.000 0.000 0.296 274 T C -1.039 173.761 174.700 0.168 0.000 1.000 274 T CA -0.969 61.260 62.100 0.216 0.000 0.989 274 T CB 1.556 70.509 68.868 0.142 0.000 1.005 274 T HN 0.616 nan 8.240 nan 0.000 0.442 275 E N 1.301 121.592 120.200 0.151 0.000 2.416 275 E HA 0.461 4.810 4.350 -0.000 0.000 0.273 275 E C -0.919 175.696 176.600 0.025 0.000 0.935 275 E CA -1.296 55.154 56.400 0.082 0.000 0.784 275 E CB 1.624 31.395 29.700 0.119 0.000 1.301 275 E HN 0.646 nan 8.360 nan 0.000 0.454 276 E N -0.180 120.018 120.200 -0.003 0.000 2.199 276 E HA -0.206 4.143 4.350 -0.000 0.000 0.208 276 E C -0.719 175.861 176.600 -0.033 0.000 1.310 276 E CA 0.149 56.526 56.400 -0.038 0.000 0.709 276 E CB -1.701 27.945 29.700 -0.089 0.000 1.127 276 E HN 0.385 nan 8.360 nan 0.000 0.354 277 c N 1.174 119.761 118.600 -0.022 0.000 2.634 277 c HA 0.080 4.649 4.570 -0.000 0.000 0.418 277 c C 1.256 175.369 174.090 0.038 0.000 1.373 277 c CA -0.052 56.288 56.329 0.020 0.000 1.756 277 c CB -0.203 42.332 42.510 0.042 0.000 2.589 277 c HN 0.311 nan 8.230 nan 0.000 0.602 278 T N 3.792 118.404 114.554 0.096 0.000 2.753 278 T HA 0.372 4.722 4.350 -0.000 0.000 0.297 278 T C -0.132 174.690 174.700 0.204 0.000 0.981 278 T CA -0.237 61.956 62.100 0.156 0.000 0.956 278 T CB 0.128 69.132 68.868 0.227 0.000 0.936 278 T HN 0.788 nan 8.240 nan 0.000 0.463 279 c N 2.872 121.546 118.600 0.124 0.000 2.561 279 c HA 1.011 5.580 4.570 -0.000 0.000 0.319 279 c C 0.946 175.040 174.090 0.006 0.000 1.198 279 c CA -0.579 55.799 56.329 0.082 0.000 1.665 279 c CB 1.190 43.729 42.510 0.048 0.000 2.258 279 c HN 1.101 nan 8.230 nan 0.000 0.493 280 G N 0.345 109.134 108.800 -0.018 0.000 2.687 280 G HA2 0.686 4.646 3.960 -0.000 0.000 0.291 280 G HA3 0.686 4.646 3.960 -0.000 0.000 0.291 280 G C -1.625 173.145 174.900 -0.216 0.000 1.420 280 G CA -0.489 44.591 45.100 -0.034 0.000 0.796 280 G HN 0.446 nan 8.290 nan 0.000 0.485 281 F N 1.021 120.902 119.950 -0.116 0.000 2.438 281 F HA 0.486 5.012 4.527 -0.000 0.000 0.356 281 F C 1.438 176.818 175.800 -0.700 0.000 1.099 281 F CA 0.220 58.050 58.000 -0.284 0.000 1.185 281 F CB 2.010 40.927 39.000 -0.140 0.000 1.115 281 F HN 0.542 nan 8.300 nan 0.000 0.526 282 A N 2.283 124.754 122.820 -0.582 0.000 2.081 282 A HA 0.281 4.601 4.320 -0.000 0.000 0.214 282 A C 0.704 178.210 177.584 -0.131 0.000 1.158 282 A CA 1.062 52.793 52.037 -0.510 0.000 0.724 282 A CB -0.241 18.608 19.000 -0.251 0.000 0.826 282 A HN 0.719 nan 8.150 nan 0.000 0.463 283 S N -2.946 112.739 115.700 -0.025 0.000 2.669 283 S HA 0.214 4.684 4.470 -0.000 0.000 0.266 283 S C -0.119 174.505 174.600 0.039 0.000 1.149 283 S CA -0.322 57.882 58.200 0.007 0.000 0.842 283 S CB -0.005 63.193 63.200 -0.004 0.000 1.160 283 S HN 0.002 nan 8.310 nan 0.000 0.487 284 N N 0.648 119.341 118.700 -0.011 0.000 2.513 284 N HA -0.016 4.724 4.740 -0.000 0.000 0.187 284 N C 1.110 176.641 175.510 0.035 0.000 1.056 284 N CA 1.143 54.185 53.050 -0.014 0.000 0.907 284 N CB -0.301 38.174 38.487 -0.020 0.000 0.954 284 N HN 0.646 nan 8.380 nan 0.000 0.445 285 K N -0.749 119.668 120.400 0.029 0.000 2.335 285 K HA 0.105 4.425 4.320 -0.000 0.000 0.195 285 K C -0.361 176.229 176.600 -0.015 0.000 1.058 285 K CA 0.599 56.891 56.287 0.007 0.000 0.988 285 K CB 0.590 33.087 32.500 -0.006 0.000 0.880 285 K HN -0.093 nan 8.250 nan 0.000 0.513 286 T N 0.980 115.532 114.554 -0.002 0.000 2.881 286 T HA 0.441 4.791 4.350 -0.000 0.000 0.290 286 T C -0.596 174.032 174.700 -0.120 0.000 1.000 286 T CA -0.593 61.463 62.100 -0.074 0.000 0.978 286 T CB 1.842 70.668 68.868 -0.070 0.000 0.997 286 T HN 0.004 nan 8.240 nan 0.000 0.443 287 I N 2.715 123.123 120.570 -0.270 0.000 2.392 287 I HA 0.426 4.596 4.170 -0.000 0.000 0.295 287 I C 0.268 176.250 176.117 -0.224 0.000 0.985 287 I CA -0.600 60.470 61.300 -0.383 0.000 1.221 287 I CB 1.433 39.083 38.000 -0.584 0.000 1.366 287 I HN 0.551 nan 8.210 nan 0.000 0.467 288 E N 4.680 124.832 120.200 -0.080 0.000 2.288 288 E HA 0.586 4.936 4.350 -0.000 0.000 0.268 288 E C -1.644 174.982 176.600 0.044 0.000 0.885 288 E CA -0.717 55.679 56.400 -0.006 0.000 0.767 288 E CB 2.458 32.331 29.700 0.288 0.000 1.220 288 E HN 0.488 nan 8.360 nan 0.000 0.427 289 c N 1.588 120.050 118.600 -0.231 0.000 2.609 289 c HA 0.758 5.328 4.570 -0.000 0.000 0.313 289 c C -0.206 173.632 174.090 -0.421 0.000 1.175 289 c CA -0.801 55.477 56.329 -0.086 0.000 1.434 289 c CB 0.992 43.534 42.510 0.053 0.000 2.005 289 c HN 0.805 nan 8.230 nan 0.000 0.471 290 A N 1.738 124.432 122.820 -0.211 0.000 2.249 290 A HA 0.753 5.073 4.320 -0.000 0.000 0.314 290 A C -0.057 177.527 177.584 0.000 0.000 1.290 290 A CA -0.176 51.747 52.037 -0.191 0.000 0.893 290 A CB 0.025 18.911 19.000 -0.189 0.000 1.165 290 A HN 1.008 nan 8.150 nan 0.000 0.530 291 c N 0.949 119.562 118.600 0.021 0.000 2.924 291 c HA 0.854 5.424 4.570 -0.000 0.000 0.399 291 c C 0.413 174.521 174.090 0.030 0.000 1.795 291 c CA -0.804 55.547 56.329 0.037 0.000 1.685 291 c CB 1.146 43.691 42.510 0.058 0.000 2.218 291 c HN 0.939 nan 8.230 nan 0.000 0.474 292 R N 0.989 121.504 120.500 0.025 0.000 2.534 292 R HA 0.440 4.780 4.340 -0.000 0.000 0.301 292 R C -1.940 174.364 176.300 0.007 0.000 0.961 292 R CA -0.085 56.013 56.100 -0.003 0.000 0.871 292 R CB 1.244 31.523 30.300 -0.035 0.000 1.170 292 R HN 0.858 nan 8.270 nan 0.000 0.446 293 D N 2.934 123.298 120.400 -0.060 0.000 2.381 293 D HA 0.104 4.744 4.640 -0.000 0.000 0.235 293 D C -0.445 175.645 176.300 -0.350 0.000 1.068 293 D CA -0.330 53.558 54.000 -0.187 0.000 0.832 293 D CB 1.550 42.308 40.800 -0.070 0.000 1.101 293 D HN 0.639 nan 8.370 nan 0.000 0.515 294 N N 1.673 119.974 118.700 -0.664 0.000 2.270 294 N HA 0.073 4.813 4.740 -0.000 0.000 0.198 294 N C 0.250 175.483 175.510 -0.463 0.000 1.117 294 N CA 0.232 53.026 53.050 -0.426 0.000 0.845 294 N CB 0.532 38.885 38.487 -0.223 0.000 0.980 294 N HN 0.158 nan 8.380 nan 0.000 0.486 295 S N -1.573 113.735 115.700 -0.652 0.000 3.056 295 S HA 0.172 4.642 4.470 -0.000 0.000 0.255 295 S C 0.635 174.931 174.600 -0.507 0.000 1.079 295 S CA -0.137 57.679 58.200 -0.639 0.000 0.810 295 S CB -0.023 62.545 63.200 -1.054 0.000 0.810 295 S HN 0.224 nan 8.310 nan 0.000 0.477 296 Y N 1.917 122.132 120.300 -0.141 0.000 2.479 296 Y HA 0.455 5.005 4.550 -0.000 0.000 0.283 296 Y C 1.205 177.045 175.900 -0.101 0.000 1.109 296 Y CA 0.354 58.402 58.100 -0.087 0.000 1.239 296 Y CB 0.224 38.655 38.460 -0.047 0.000 1.108 296 Y HN 0.237 nan 8.280 nan 0.000 0.548 297 T N -1.414 113.145 114.554 0.009 0.000 2.889 297 T HA 0.633 4.983 4.350 -0.000 0.000 0.315 297 T C 0.003 174.642 174.700 -0.102 0.000 1.291 297 T CA -0.140 61.927 62.100 -0.054 0.000 1.028 297 T CB 1.398 70.240 68.868 -0.043 0.000 1.235 297 T HN 0.006 nan 8.240 nan 0.000 0.491 298 A N 2.642 125.368 122.820 -0.158 0.000 2.275 298 A HA 0.362 4.682 4.320 -0.000 0.000 0.212 298 A C 0.736 178.234 177.584 -0.143 0.000 1.201 298 A CA 0.111 52.059 52.037 -0.149 0.000 0.843 298 A CB -0.186 18.719 19.000 -0.157 0.000 0.873 298 A HN 0.684 nan 8.150 nan 0.000 0.492 299 K N 1.044 121.341 120.400 -0.172 0.000 2.270 299 K HA 0.302 4.622 4.320 -0.000 0.000 0.276 299 K C -0.314 176.277 176.600 -0.016 0.000 1.023 299 K CA -0.355 55.887 56.287 -0.076 0.000 0.955 299 K CB 0.852 33.304 32.500 -0.079 0.000 0.975 299 K HN 0.263 nan 8.250 nan 0.000 0.471 300 R N 2.897 123.409 120.500 0.019 0.000 2.340 300 R HA 0.162 4.501 4.340 -0.000 0.000 0.300 300 R C -2.298 174.070 176.300 0.115 0.000 1.069 300 R CA -1.892 54.239 56.100 0.051 0.000 0.984 300 R CB 0.290 30.622 30.300 0.053 0.000 1.003 300 R HN 0.364 nan 8.270 nan 0.000 0.459 301 P HA -0.015 nan 4.420 nan 0.000 0.269 301 P C -1.030 176.428 177.300 0.264 0.000 1.209 301 P CA 0.276 63.482 63.100 0.177 0.000 0.776 301 P CB 0.375 32.161 31.700 0.144 0.000 0.876 302 F N 2.857 122.939 119.950 0.220 0.000 2.536 302 F HA 0.368 4.895 4.527 -0.000 0.000 0.322 302 F C -0.931 175.110 175.800 0.402 0.000 1.144 302 F CA -0.743 57.413 58.000 0.261 0.000 0.924 302 F CB 1.240 40.413 39.000 0.288 0.000 1.181 302 F HN -0.047 nan 8.300 nan 0.000 0.438 303 V N 5.601 125.527 119.914 0.020 0.000 2.481 303 V HA 0.441 4.561 4.120 -0.000 0.000 0.286 303 V C -0.601 175.508 176.094 0.024 0.000 1.042 303 V CA -0.857 61.529 62.300 0.144 0.000 0.928 303 V CB 1.730 33.620 31.823 0.111 0.000 0.986 303 V HN 0.596 nan 8.190 nan 0.000 0.462 304 K N 4.721 125.203 120.400 0.137 0.000 2.483 304 K HA 0.561 4.880 4.320 -0.000 0.000 0.256 304 K C -1.273 175.278 176.600 -0.080 0.000 0.961 304 K CA -0.455 55.822 56.287 -0.016 0.000 0.873 304 K CB 2.151 34.602 32.500 -0.082 0.000 1.107 304 K HN 0.513 nan 8.250 nan 0.000 0.432 305 L N 3.503 124.591 121.223 -0.225 0.000 2.305 305 L HA 0.339 4.679 4.340 -0.000 0.000 0.284 305 L C -0.702 176.008 176.870 -0.266 0.000 1.013 305 L CA -0.677 53.965 54.840 -0.330 0.000 0.819 305 L CB 1.075 42.770 42.059 -0.608 0.000 1.227 305 L HN 0.629 nan 8.230 nan 0.000 0.417 306 N N 4.123 122.711 118.700 -0.186 0.000 2.406 306 N HA 0.051 4.790 4.740 -0.000 0.000 0.251 306 N C 0.639 176.040 175.510 -0.182 0.000 1.069 306 N CA -0.247 52.718 53.050 -0.141 0.000 0.947 306 N CB 1.801 40.248 38.487 -0.067 0.000 1.111 306 N HN 0.579 nan 8.380 nan 0.000 0.497 307 V N 1.185 120.970 119.914 -0.215 0.000 3.573 307 V HA 0.111 4.231 4.120 -0.000 0.000 0.270 307 V C 1.321 177.390 176.094 -0.040 0.000 1.221 307 V CA 0.921 63.076 62.300 -0.241 0.000 1.163 307 V CB -0.451 31.160 31.823 -0.353 0.000 0.847 307 V HN 0.535 nan 8.190 nan 0.000 0.468 308 E N 1.754 121.939 120.200 -0.026 0.000 2.102 308 E HA -0.052 4.298 4.350 -0.000 0.000 0.190 308 E C 2.224 178.829 176.600 0.009 0.000 0.971 308 E CA 1.434 57.839 56.400 0.007 0.000 0.821 308 E CB -0.036 29.667 29.700 0.005 0.000 0.777 308 E HN 0.829 nan 8.360 nan 0.000 0.460 309 T N -1.958 112.594 114.554 -0.004 0.000 3.044 309 T HA 0.017 4.367 4.350 -0.000 0.000 0.250 309 T C 0.161 174.864 174.700 0.004 0.000 1.081 309 T CA -0.019 62.083 62.100 0.004 0.000 1.040 309 T CB 0.133 69.003 68.868 0.004 0.000 0.962 309 T HN -0.131 nan 8.240 nan 0.000 0.506 310 D N 2.476 122.872 120.400 -0.008 0.000 2.705 310 D HA -0.115 4.525 4.640 -0.000 0.000 0.240 310 D C -0.093 176.194 176.300 -0.022 0.000 1.137 310 D CA 1.465 55.465 54.000 -0.000 0.000 0.677 310 D CB -1.668 39.164 40.800 0.054 0.000 1.049 310 D HN 0.810 nan 8.370 nan 0.000 0.427 311 T N -2.914 111.613 114.554 -0.045 0.000 2.908 311 T HA 0.840 5.189 4.350 -0.000 0.000 0.290 311 T C -0.275 174.390 174.700 -0.059 0.000 1.034 311 T CA -0.442 61.645 62.100 -0.022 0.000 1.010 311 T CB 2.874 71.748 68.868 0.010 0.000 1.068 311 T HN 0.346 nan 8.240 nan 0.000 0.481 312 A N 1.366 124.171 122.820 -0.024 0.000 2.449 312 A HA 0.820 5.140 4.320 -0.000 0.000 0.302 312 A C -0.789 176.841 177.584 0.077 0.000 1.048 312 A CA -0.819 51.197 52.037 -0.036 0.000 0.708 312 A CB 1.751 20.660 19.000 -0.151 0.000 1.274 312 A HN 0.976 nan 8.150 nan 0.000 0.410 313 E N 1.014 121.308 120.200 0.157 0.000 2.343 313 E HA 0.751 5.101 4.350 -0.000 0.000 0.270 313 E C -1.684 175.113 176.600 0.328 0.000 0.895 313 E CA -0.578 55.959 56.400 0.228 0.000 0.767 313 E CB 1.734 31.636 29.700 0.337 0.000 1.248 313 E HN 0.591 nan 8.360 nan 0.000 0.440 314 I N 2.921 123.582 120.570 0.153 0.000 2.534 314 I HA 0.514 4.684 4.170 -0.000 0.000 0.288 314 I C -0.510 175.521 176.117 -0.144 0.000 1.077 314 I CA -0.678 60.725 61.300 0.172 0.000 1.051 314 I CB 1.960 40.056 38.000 0.160 0.000 1.234 314 I HN 0.365 nan 8.210 nan 0.000 0.425 315 R N 5.004 125.376 120.500 -0.213 0.000 2.740 315 R HA 0.617 4.957 4.340 -0.000 0.000 0.273 315 R C -1.200 175.061 176.300 -0.066 0.000 0.998 315 R CA -1.116 54.694 56.100 -0.483 0.000 0.900 315 R CB 2.644 32.140 30.300 -1.339 0.000 1.223 315 R HN 0.459 nan 8.270 nan 0.000 0.466 316 L N 2.521 123.716 121.223 -0.047 0.000 2.514 316 L HA 0.113 4.453 4.340 -0.000 0.000 0.280 316 L C 0.667 177.616 176.870 0.130 0.000 1.223 316 L CA 0.483 55.359 54.840 0.060 0.000 0.864 316 L CB 0.150 42.209 42.059 -0.000 0.000 1.118 316 L HN 0.449 nan 8.230 nan 0.000 0.494 317 M N 2.227 121.912 119.600 0.142 0.000 2.303 317 M HA -0.064 4.416 4.480 -0.000 0.000 0.350 317 M C 1.022 177.334 176.300 0.020 0.000 1.518 317 M CA 0.063 55.393 55.300 0.050 0.000 1.070 317 M CB 0.638 33.226 32.600 -0.019 0.000 1.910 317 M HN 0.786 nan 8.290 nan 0.000 0.458 318 c N 2.703 121.303 118.600 0.001 0.000 2.468 318 c HA -0.027 4.543 4.570 -0.000 0.000 0.277 318 c C 1.688 175.780 174.090 0.004 0.000 1.400 318 c CA 0.565 56.901 56.329 0.011 0.000 1.770 318 c CB -0.528 41.986 42.510 0.008 0.000 1.905 318 c HN 0.886 nan 8.230 nan 0.000 0.519 319 T N 1.050 115.565 114.554 -0.064 0.000 2.939 319 T HA -0.043 4.307 4.350 -0.000 0.000 0.319 319 T C 1.180 175.794 174.700 -0.142 0.000 1.082 319 T CA 0.712 62.736 62.100 -0.126 0.000 1.133 319 T CB 0.440 69.172 68.868 -0.227 0.000 1.019 319 T HN 0.775 nan 8.240 nan 0.000 0.548 320 E N 1.817 121.863 120.200 -0.256 0.000 2.482 320 E HA 0.009 4.358 4.350 -0.000 0.000 0.196 320 E C 0.278 176.314 176.600 -0.940 0.000 1.047 320 E CA 0.234 56.313 56.400 -0.536 0.000 0.869 320 E CB -0.061 29.449 29.700 -0.318 0.000 0.836 320 E HN 0.488 nan 8.360 nan 0.000 0.520 321 T N 2.401 116.605 114.554 -0.583 0.000 3.414 321 T HA 0.111 4.461 4.350 -0.000 0.000 0.304 321 T C -0.926 173.502 174.700 -0.454 0.000 1.241 321 T CA -0.468 61.312 62.100 -0.533 0.000 1.076 321 T CB -0.614 67.995 68.868 -0.432 0.000 1.134 321 T HN 0.075 nan 8.240 nan 0.000 0.759 322 Y N 1.600 121.778 120.300 -0.202 0.000 2.526 322 Y HA 0.158 4.708 4.550 -0.000 0.000 0.330 322 Y C 1.237 177.013 175.900 -0.205 0.000 1.156 322 Y CA -1.326 56.667 58.100 -0.178 0.000 1.419 322 Y CB 0.157 38.545 38.460 -0.120 0.000 1.250 322 Y HN 0.466 nan 8.280 nan 0.000 0.540 323 L N 1.338 122.539 121.223 -0.037 0.000 2.585 323 L HA 0.120 4.460 4.340 -0.000 0.000 0.226 323 L C 0.581 177.428 176.870 -0.038 0.000 1.113 323 L CA 0.167 54.946 54.840 -0.101 0.000 0.876 323 L CB 0.047 42.028 42.059 -0.131 0.000 1.072 323 L HN 0.587 nan 8.230 nan 0.000 0.468 324 D N -0.191 120.199 120.400 -0.016 0.000 2.423 324 D HA 0.338 4.977 4.640 -0.000 0.000 0.255 324 D C -0.426 175.860 176.300 -0.023 0.000 1.174 324 D CA 0.235 54.221 54.000 -0.023 0.000 1.008 324 D CB 1.558 42.334 40.800 -0.039 0.000 1.101 324 D HN -0.206 nan 8.370 nan 0.000 0.516 325 T N 1.593 116.126 114.554 -0.035 0.000 3.071 325 T HA 0.392 4.742 4.350 -0.000 0.000 0.311 325 T C -2.587 172.076 174.700 -0.062 0.000 1.042 325 T CA -0.960 61.113 62.100 -0.045 0.000 1.028 325 T CB 2.025 70.863 68.868 -0.051 0.000 1.068 325 T HN 0.140 nan 8.240 nan 0.000 0.451 326 P HA 0.356 nan 4.420 nan 0.000 0.269 326 P C -0.456 176.819 177.300 -0.042 0.000 1.217 326 P CA -0.426 62.643 63.100 -0.052 0.000 0.783 326 P CB 0.514 32.181 31.700 -0.055 0.000 0.898 327 R N 0.507 120.994 120.500 -0.022 0.000 2.710 327 R HA 0.665 5.004 4.340 -0.000 0.000 0.270 327 R C -3.065 173.247 176.300 0.020 0.000 1.021 327 R CA -2.011 54.088 56.100 -0.002 0.000 0.889 327 R CB 0.765 31.094 30.300 0.048 0.000 1.243 327 R HN 0.165 nan 8.270 nan 0.000 0.464 328 P HA 0.178 nan 4.420 nan 0.000 0.293 328 P C -0.901 176.472 177.300 0.122 0.000 1.304 328 P CA -0.394 62.741 63.100 0.058 0.000 0.767 328 P CB 0.331 32.049 31.700 0.030 0.000 1.247 329 D N 0.030 120.484 120.400 0.090 0.000 2.423 329 D HA 0.039 4.679 4.640 -0.000 0.000 0.238 329 D C -0.062 176.287 176.300 0.082 0.000 1.142 329 D CA 0.521 54.560 54.000 0.065 0.000 0.884 329 D CB -0.128 40.691 40.800 0.032 0.000 1.199 329 D HN 0.236 nan 8.370 nan 0.000 0.438 330 D N 0.052 120.414 120.400 -0.064 0.000 2.493 330 D HA 0.281 4.921 4.640 -0.000 0.000 0.240 330 D C 1.574 177.745 176.300 -0.214 0.000 1.142 330 D CA 0.852 54.667 54.000 -0.309 0.000 0.872 330 D CB 0.725 41.350 40.800 -0.292 0.000 1.173 330 D HN 0.603 nan 8.370 nan 0.000 0.467 331 G N 1.698 110.297 108.800 -0.335 0.000 2.205 331 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.261 331 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.261 331 G C 1.009 175.976 174.900 0.112 0.000 0.980 331 G CA 0.740 45.795 45.100 -0.075 0.000 0.632 331 G HN 0.632 nan 8.290 nan 0.000 0.533 332 S N -0.489 115.327 115.700 0.193 0.000 2.593 332 S HA 0.464 4.933 4.470 -0.000 0.000 0.217 332 S C 0.885 175.547 174.600 0.105 0.000 0.966 332 S CA -0.004 58.269 58.200 0.122 0.000 0.914 332 S CB 0.010 63.265 63.200 0.092 0.000 0.776 332 S HN 0.509 nan 8.310 nan 0.000 0.523 333 I N 3.975 124.634 120.570 0.148 0.000 2.322 333 I HA 0.178 4.348 4.170 -0.000 0.000 0.292 333 I C 0.813 176.952 176.117 0.038 0.000 1.060 333 I CA -0.418 60.893 61.300 0.019 0.000 1.309 333 I CB 0.887 38.801 38.000 -0.144 0.000 1.415 333 I HN 0.239 nan 8.210 nan 0.000 0.492 334 T N 2.659 117.219 114.554 0.010 0.000 2.849 334 T HA 0.745 5.095 4.350 -0.000 0.000 0.284 334 T C 0.475 175.172 174.700 -0.004 0.000 1.004 334 T CA 0.046 62.151 62.100 0.008 0.000 1.021 334 T CB 1.742 70.611 68.868 0.001 0.000 1.013 334 T HN 1.040 nan 8.240 nan 0.000 0.527 335 G N 1.486 110.284 108.800 -0.004 0.000 2.631 335 G HA2 0.156 4.116 3.960 -0.000 0.000 0.504 335 G HA3 0.156 4.116 3.960 -0.000 0.000 0.504 335 G C -2.817 172.078 174.900 -0.008 0.000 1.306 335 G CA -0.485 44.609 45.100 -0.011 0.000 0.897 335 G HN 0.900 nan 8.290 nan 0.000 0.520 336 P HA 0.463 nan 4.420 nan 0.000 0.312 336 P C 1.389 178.681 177.300 -0.014 0.000 1.308 336 P CA 0.157 63.249 63.100 -0.013 0.000 0.743 336 P CB 0.168 31.857 31.700 -0.018 0.000 1.364 337 c N -0.241 118.352 118.600 -0.012 0.000 2.403 337 c HA -0.106 4.464 4.570 -0.000 0.000 0.279 337 c C 2.249 176.321 174.090 -0.031 0.000 1.269 337 c CA 1.266 57.589 56.329 -0.011 0.000 1.774 337 c CB -1.438 41.069 42.510 -0.006 0.000 1.993 337 c HN 0.628 nan 8.230 nan 0.000 0.496 338 E N 0.922 121.093 120.200 -0.048 0.000 2.481 338 E HA 0.026 4.376 4.350 -0.000 0.000 0.195 338 E C 0.611 177.173 176.600 -0.064 0.000 1.047 338 E CA 0.242 56.602 56.400 -0.066 0.000 0.867 338 E CB -0.390 29.261 29.700 -0.080 0.000 0.858 338 E HN 0.460 nan 8.360 nan 0.000 0.513 339 S N 2.398 118.065 115.700 -0.056 0.000 2.562 339 S HA 0.066 4.536 4.470 -0.000 0.000 0.281 339 S C 0.989 175.540 174.600 -0.081 0.000 1.333 339 S CA -0.501 57.661 58.200 -0.063 0.000 1.052 339 S CB 0.760 63.928 63.200 -0.053 0.000 0.884 339 S HN 0.179 nan 8.310 nan 0.000 0.506 340 N N 2.488 121.141 118.700 -0.079 0.000 2.039 340 N HA -0.057 4.683 4.740 -0.000 0.000 0.193 340 N C 1.783 177.215 175.510 -0.129 0.000 1.044 340 N CA 1.642 54.644 53.050 -0.080 0.000 0.847 340 N CB -0.544 37.919 38.487 -0.041 0.000 1.030 340 N HN 0.710 nan 8.380 nan 0.000 0.422 341 G N -0.608 108.111 108.800 -0.134 0.000 2.865 341 G HA2 0.071 4.031 3.960 -0.000 0.000 0.204 341 G HA3 0.071 4.031 3.960 -0.000 0.000 0.204 341 G C 0.008 174.867 174.900 -0.068 0.000 1.140 341 G CA -0.013 45.038 45.100 -0.082 0.000 0.842 341 G HN 0.122 nan 8.290 nan 0.000 0.631 342 D N -0.271 120.074 120.400 -0.092 0.000 2.340 342 D HA 0.427 5.067 4.640 -0.000 0.000 0.243 342 D C -0.093 176.158 176.300 -0.082 0.000 0.988 342 D CA -0.540 53.419 54.000 -0.069 0.000 0.959 342 D CB 1.635 42.405 40.800 -0.051 0.000 1.226 342 D HN 0.076 nan 8.370 nan 0.000 0.509 343 K N -0.072 120.292 120.400 -0.059 0.000 2.975 343 K HA -0.193 4.127 4.320 -0.000 0.000 0.257 343 K C 1.100 177.654 176.600 -0.077 0.000 1.005 343 K CA 0.578 56.829 56.287 -0.060 0.000 0.738 343 K CB -1.203 31.267 32.500 -0.051 0.000 1.236 343 K HN 0.609 nan 8.250 nan 0.000 0.483 344 G N 0.475 109.230 108.800 -0.077 0.000 2.572 344 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.216 344 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.216 344 G C 0.368 175.197 174.900 -0.118 0.000 1.133 344 G CA 0.508 45.555 45.100 -0.088 0.000 0.791 344 G HN 0.445 nan 8.290 nan 0.000 0.538 345 S N -0.210 115.422 115.700 -0.112 0.000 2.562 345 S HA 0.597 5.067 4.470 -0.000 0.000 0.275 345 S C 0.476 175.004 174.600 -0.119 0.000 1.281 345 S CA 0.481 58.596 58.200 -0.142 0.000 1.045 345 S CB 1.233 64.358 63.200 -0.124 0.000 0.962 345 S HN 1.719 nan 8.310 nan 0.000 0.503 346 G N 1.483 110.205 108.800 -0.130 0.000 2.757 346 G HA2 0.436 4.396 3.960 -0.000 0.000 0.638 346 G HA3 0.436 4.396 3.960 -0.000 0.000 0.638 346 G C -0.017 174.823 174.900 -0.101 0.000 1.344 346 G CA -0.380 44.661 45.100 -0.099 0.000 0.855 346 G HN 2.357 nan 8.290 nan 0.000 0.537 347 G N -1.607 107.151 108.800 -0.070 0.000 2.313 347 G HA2 0.645 4.605 3.960 -0.000 0.000 0.296 347 G HA3 0.645 4.605 3.960 -0.000 0.000 0.296 347 G C -1.467 173.424 174.900 -0.015 0.000 1.356 347 G CA 0.210 45.275 45.100 -0.058 0.000 0.833 347 G HN 1.880 nan 8.290 nan 0.000 0.552 348 I N -0.430 120.130 120.570 -0.018 0.000 2.918 348 I HA 0.542 4.712 4.170 -0.000 0.000 0.301 348 I C -0.336 175.700 176.117 -0.134 0.000 1.312 348 I CA -1.023 60.285 61.300 0.014 0.000 1.007 348 I CB 2.223 40.249 38.000 0.044 0.000 1.281 348 I HN 0.674 nan 8.210 nan 0.000 0.440 349 K N 3.677 123.798 120.400 -0.465 0.000 2.326 349 K HA 0.552 4.872 4.320 -0.000 0.000 0.275 349 K C -0.443 176.081 176.600 -0.126 0.000 1.018 349 K CA -0.079 55.925 56.287 -0.471 0.000 0.962 349 K CB 1.021 32.928 32.500 -0.989 0.000 0.953 349 K HN 0.757 nan 8.250 nan 0.000 0.475 350 G N 1.597 110.395 108.800 -0.004 0.000 2.617 350 G HA2 0.490 4.450 3.960 -0.000 0.000 0.306 350 G HA3 0.490 4.450 3.960 -0.000 0.000 0.306 350 G C -0.477 174.532 174.900 0.182 0.000 1.360 350 G CA -0.901 44.258 45.100 0.099 0.000 0.983 350 G HN 0.756 nan 8.290 nan 0.000 0.496 351 G N -0.430 108.492 108.800 0.203 0.000 2.491 351 G HA2 0.501 4.461 3.960 -0.000 0.000 0.238 351 G HA3 0.501 4.461 3.960 -0.000 0.000 0.238 351 G C -1.019 174.072 174.900 0.319 0.000 1.277 351 G CA 0.030 45.266 45.100 0.226 0.000 0.851 351 G HN 1.072 nan 8.290 nan 0.000 0.573 352 F N 1.562 121.545 119.950 0.054 0.000 2.656 352 F HA 0.499 5.026 4.527 -0.000 0.000 0.326 352 F C -1.494 174.247 175.800 -0.099 0.000 1.109 352 F CA -1.079 56.863 58.000 -0.096 0.000 1.086 352 F CB 0.933 39.882 39.000 -0.085 0.000 1.324 352 F HN 0.673 nan 8.300 nan 0.000 0.511 353 V N 5.322 124.803 119.914 -0.722 0.000 3.120 353 V HA 0.535 4.655 4.120 -0.000 0.000 0.303 353 V C -1.609 174.124 176.094 -0.601 0.000 1.238 353 V CA -0.536 61.411 62.300 -0.590 0.000 1.008 353 V CB 2.433 34.177 31.823 -0.132 0.000 1.064 353 V HN 0.878 nan 8.190 nan 0.000 0.434 354 H N 3.079 121.996 119.070 -0.255 0.000 2.467 354 H HA 0.547 5.103 4.556 -0.000 0.000 0.331 354 H C -0.277 175.112 175.328 0.102 0.000 1.120 354 H CA -0.156 55.857 56.048 -0.058 0.000 1.270 354 H CB 1.357 31.088 29.762 -0.051 0.000 1.466 354 H HN 0.616 nan 8.280 nan 0.000 0.504 355 Q N 3.126 123.127 119.800 0.335 0.000 2.431 355 Q HA 0.279 4.619 4.340 -0.000 0.000 0.249 355 Q C -0.801 175.355 176.000 0.260 0.000 1.025 355 Q CA -0.819 55.181 55.803 0.328 0.000 0.835 355 Q CB 0.366 29.430 28.738 0.543 0.000 1.207 355 Q HN 0.605 nan 8.270 nan 0.000 0.490 356 R N 3.724 124.336 120.500 0.188 0.000 2.198 356 R HA 0.399 4.739 4.340 -0.000 0.000 0.339 356 R C -0.399 175.973 176.300 0.121 0.000 1.020 356 R CA 0.092 56.276 56.100 0.140 0.000 0.864 356 R CB 0.964 31.317 30.300 0.089 0.000 1.105 356 R HN 0.482 nan 8.270 nan 0.000 0.463 357 M N 0.750 120.425 119.600 0.126 0.000 2.762 357 M HA 0.362 4.842 4.480 -0.000 0.000 0.306 357 M C 1.253 177.594 176.300 0.068 0.000 1.223 357 M CA -0.483 54.877 55.300 0.099 0.000 0.896 357 M CB 1.722 34.392 32.600 0.117 0.000 1.684 357 M HN 0.692 nan 8.290 nan 0.000 0.491 358 A N 0.094 122.943 122.820 0.049 0.000 1.884 358 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 358 A C 1.583 179.186 177.584 0.032 0.000 1.197 358 A CA 2.249 54.305 52.037 0.032 0.000 0.637 358 A CB -0.515 18.498 19.000 0.023 0.000 0.827 358 A HN 0.689 nan 8.150 nan 0.000 0.450 359 S N -1.186 114.535 115.700 0.036 0.000 2.751 359 S HA 0.389 4.858 4.470 -0.000 0.000 0.247 359 S C -0.292 174.335 174.600 0.045 0.000 1.103 359 S CA -0.391 57.828 58.200 0.032 0.000 1.090 359 S CB -0.029 63.183 63.200 0.020 0.000 0.928 359 S HN 0.557 nan 8.310 nan 0.000 0.502 360 K N 1.134 121.575 120.400 0.069 0.000 2.587 360 K HA 0.497 4.817 4.320 -0.000 0.000 0.276 360 K C -2.221 174.466 176.600 0.145 0.000 0.956 360 K CA -0.585 55.763 56.287 0.102 0.000 0.857 360 K CB 1.702 34.258 32.500 0.093 0.000 1.431 360 K HN 0.248 nan 8.250 nan 0.000 0.420 361 I N 1.774 122.451 120.570 0.179 0.000 2.534 361 I HA 0.498 4.668 4.170 -0.000 0.000 0.288 361 I C -0.540 175.691 176.117 0.189 0.000 1.077 361 I CA -0.394 61.020 61.300 0.191 0.000 1.051 361 I CB 1.822 39.914 38.000 0.153 0.000 1.234 361 I HN 0.690 nan 8.210 nan 0.000 0.425 362 G N 6.527 115.418 108.800 0.151 0.000 2.367 362 G HA2 0.588 4.548 3.960 -0.000 0.000 0.314 362 G HA3 0.588 4.548 3.960 -0.000 0.000 0.314 362 G C -0.906 173.884 174.900 -0.183 0.000 1.130 362 G CA -0.649 44.276 45.100 -0.292 0.000 0.864 362 G HN 0.627 nan 8.290 nan 0.000 0.486 363 R N 0.808 121.091 120.500 -0.362 0.000 2.393 363 R HA 0.318 4.657 4.340 -0.000 0.000 0.315 363 R C -1.467 174.570 176.300 -0.438 0.000 0.952 363 R CA -0.521 55.444 56.100 -0.223 0.000 0.842 363 R CB 1.962 32.281 30.300 0.031 0.000 1.163 363 R HN 0.559 nan 8.270 nan 0.000 0.450 364 W N 2.952 124.001 121.300 -0.418 0.000 2.573 364 W HA 0.444 5.104 4.660 -0.000 0.000 0.326 364 W C -0.514 175.817 176.519 -0.313 0.000 1.049 364 W CA -0.259 56.880 57.345 -0.344 0.000 1.220 364 W CB 1.025 30.211 29.460 -0.457 0.000 1.373 364 W HN 0.447 nan 8.180 nan 0.000 0.507 365 Y N 0.931 121.369 120.300 0.231 0.000 2.581 365 Y HA 0.608 5.158 4.550 -0.000 0.000 0.345 365 Y C 0.189 176.204 175.900 0.192 0.000 1.036 365 Y CA -1.318 56.909 58.100 0.211 0.000 1.042 365 Y CB 2.292 40.815 38.460 0.105 0.000 1.289 365 Y HN 0.303 nan 8.280 nan 0.000 0.471 366 S N 1.508 117.404 115.700 0.327 0.000 2.570 366 S HA 0.949 5.419 4.470 -0.000 0.000 0.286 366 S C -1.114 173.597 174.600 0.184 0.000 1.099 366 S CA -1.011 57.342 58.200 0.255 0.000 0.913 366 S CB 2.664 65.957 63.200 0.156 0.000 1.085 366 S HN 0.871 nan 8.310 nan 0.000 0.480 367 R N -0.483 120.126 120.500 0.181 0.000 2.710 367 R HA 0.637 4.976 4.340 -0.000 0.000 0.270 367 R C -0.519 175.848 176.300 0.113 0.000 1.021 367 R CA -0.717 55.437 56.100 0.090 0.000 0.889 367 R CB 0.517 30.792 30.300 -0.041 0.000 1.243 367 R HN 0.760 nan 8.270 nan 0.000 0.464 368 T N -0.322 114.274 114.554 0.070 0.000 2.856 368 T HA 0.005 4.355 4.350 -0.000 0.000 0.329 368 T C 0.981 175.725 174.700 0.073 0.000 1.094 368 T CA -0.256 61.882 62.100 0.063 0.000 1.112 368 T CB 0.424 69.307 68.868 0.024 0.000 1.009 368 T HN 0.609 nan 8.240 nan 0.000 0.550 369 M N 1.402 121.041 119.600 0.066 0.000 2.193 369 M HA 0.189 4.668 4.480 -0.000 0.000 0.265 369 M C 1.461 177.788 176.300 0.045 0.000 1.071 369 M CA 0.884 56.223 55.300 0.065 0.000 1.140 369 M CB -0.532 32.098 32.600 0.050 0.000 1.369 369 M HN 0.823 nan 8.290 nan 0.000 0.423 370 S N -0.009 115.708 115.700 0.029 0.000 2.565 370 S HA 0.130 4.600 4.470 -0.000 0.000 0.274 370 S C 0.986 175.588 174.600 0.004 0.000 1.309 370 S CA -0.322 57.886 58.200 0.013 0.000 1.043 370 S CB 0.688 63.891 63.200 0.004 0.000 0.939 370 S HN 0.347 nan 8.310 nan 0.000 0.504 371 K N 2.395 122.796 120.400 0.003 0.000 2.296 371 K HA 0.011 4.331 4.320 -0.000 0.000 0.200 371 K C 1.182 177.773 176.600 -0.016 0.000 1.048 371 K CA 1.062 57.348 56.287 -0.001 0.000 0.966 371 K CB 0.023 32.527 32.500 0.007 0.000 0.754 371 K HN 0.575 nan 8.250 nan 0.000 0.466 372 T N -0.134 114.405 114.554 -0.024 0.000 2.964 372 T HA 0.136 4.486 4.350 -0.000 0.000 0.249 372 T C 0.214 174.878 174.700 -0.060 0.000 1.000 372 T CA 0.235 62.313 62.100 -0.037 0.000 0.992 372 T CB 0.619 69.471 68.868 -0.027 0.000 1.087 372 T HN -0.027 nan 8.240 nan 0.000 0.489 373 K N 1.167 121.533 120.400 -0.058 0.000 2.350 373 K HA 0.511 4.831 4.320 -0.000 0.000 0.241 373 K C -0.603 175.927 176.600 -0.115 0.000 0.994 373 K CA -0.837 55.400 56.287 -0.084 0.000 0.839 373 K CB 1.949 34.424 32.500 -0.041 0.000 1.244 373 K HN -0.115 nan 8.250 nan 0.000 0.443 374 R N 1.789 122.165 120.500 -0.207 0.000 4.071 374 R HA 0.248 4.588 4.340 -0.000 0.000 0.220 374 R C -0.447 175.834 176.300 -0.031 0.000 1.614 374 R CA -0.037 55.890 56.100 -0.289 0.000 1.505 374 R CB -0.004 29.722 30.300 -0.957 0.000 1.384 374 R HN 0.220 nan 8.270 nan 0.000 0.758 375 M N 0.604 120.216 119.600 0.020 0.000 2.327 375 M HA 0.409 4.889 4.480 -0.000 0.000 0.298 375 M C 0.411 176.750 176.300 0.065 0.000 1.065 375 M CA -0.572 54.772 55.300 0.073 0.000 0.916 375 M CB 1.702 34.335 32.600 0.054 0.000 1.630 375 M HN 0.561 nan 8.290 nan 0.000 0.442 376 G N 2.673 111.521 108.800 0.079 0.000 2.814 376 G HA2 0.010 3.970 3.960 -0.000 0.000 0.677 376 G HA3 0.010 3.970 3.960 -0.000 0.000 0.677 376 G C -1.284 173.659 174.900 0.071 0.000 1.429 376 G CA -0.661 44.477 45.100 0.063 0.000 0.868 376 G HN 0.744 nan 8.290 nan 0.000 0.553 377 M N 0.611 120.240 119.600 0.048 0.000 2.274 377 M HA 0.626 5.106 4.480 -0.000 0.000 0.272 377 M C 0.051 176.359 176.300 0.013 0.000 1.053 377 M CA 0.473 55.803 55.300 0.050 0.000 0.978 377 M CB 1.619 34.246 32.600 0.044 0.000 1.836 377 M HN 1.789 nan 8.290 nan 0.000 0.484 378 G N 3.086 111.937 108.800 0.084 0.000 2.410 378 G HA2 0.651 4.611 3.960 -0.000 0.000 0.330 378 G HA3 0.651 4.611 3.960 -0.000 0.000 0.330 378 G C -1.950 172.975 174.900 0.041 0.000 1.142 378 G CA -0.597 44.513 45.100 0.017 0.000 0.902 378 G HN 0.725 nan 8.290 nan 0.000 0.491 379 L N 1.172 122.303 121.223 -0.153 0.000 2.307 379 L HA 0.712 5.052 4.340 -0.000 0.000 0.284 379 L C -1.275 175.499 176.870 -0.161 0.000 1.023 379 L CA -0.932 53.883 54.840 -0.042 0.000 0.810 379 L CB 0.808 42.817 42.059 -0.084 0.000 1.231 379 L HN 0.537 nan 8.230 nan 0.000 0.423 380 Y N 3.397 123.734 120.300 0.060 0.000 2.570 380 Y HA 0.789 5.339 4.550 -0.000 0.000 0.345 380 Y C -0.567 175.299 175.900 -0.057 0.000 1.014 380 Y CA -0.951 57.154 58.100 0.008 0.000 1.063 380 Y CB 2.318 40.776 38.460 -0.003 0.000 1.272 380 Y HN 0.409 nan 8.280 nan 0.000 0.477 381 V N 1.877 121.729 119.914 -0.104 0.000 3.012 381 V HA 0.695 4.814 4.120 -0.000 0.000 0.307 381 V C -1.831 174.033 176.094 -0.383 0.000 1.166 381 V CA -0.738 61.227 62.300 -0.559 0.000 0.974 381 V CB 2.279 33.246 31.823 -1.426 0.000 1.040 381 V HN 0.798 nan 8.190 nan 0.000 0.428 382 K N 3.943 124.060 120.400 -0.473 0.000 2.543 382 K HA 0.594 4.914 4.320 -0.000 0.000 0.255 382 K C -2.266 174.082 176.600 -0.420 0.000 0.934 382 K CA -0.498 55.615 56.287 -0.290 0.000 0.810 382 K CB 1.815 34.256 32.500 -0.099 0.000 1.315 382 K HN 0.643 nan 8.250 nan 0.000 0.433 383 Y N 3.241 123.479 120.300 -0.103 0.000 2.330 383 Y HA 0.280 4.830 4.550 -0.000 0.000 0.336 383 Y C 0.372 176.256 175.900 -0.027 0.000 1.036 383 Y CA 0.147 58.210 58.100 -0.061 0.000 1.125 383 Y CB 1.105 39.532 38.460 -0.056 0.000 1.194 383 Y HN 0.796 nan 8.280 nan 0.000 0.469 384 D N 0.626 121.096 120.400 0.116 0.000 3.831 384 D HA -0.131 4.509 4.640 -0.000 0.000 0.276 384 D C 0.552 176.865 176.300 0.021 0.000 2.100 384 D CA 1.720 55.762 54.000 0.071 0.000 1.140 384 D CB -0.721 40.124 40.800 0.075 0.000 0.949 384 D HN 1.086 nan 8.370 nan 0.000 1.144 385 G N -0.063 108.740 108.800 0.006 0.000 2.725 385 G HA2 0.109 4.069 3.960 -0.000 0.000 0.220 385 G HA3 0.109 4.069 3.960 -0.000 0.000 0.220 385 G C -1.093 173.774 174.900 -0.055 0.000 1.357 385 G CA 0.547 45.634 45.100 -0.021 0.000 0.866 385 G HN 0.876 nan 8.290 nan 0.000 0.548 386 D N -0.031 120.321 120.400 -0.080 0.000 2.505 386 D HA 0.608 5.247 4.640 -0.000 0.000 0.250 386 D C -1.348 174.844 176.300 -0.181 0.000 1.164 386 D CA -2.093 51.825 54.000 -0.137 0.000 0.870 386 D CB 1.796 42.560 40.800 -0.059 0.000 1.160 386 D HN 0.018 nan 8.370 nan 0.000 0.549 387 P HA -0.017 nan 4.420 nan 0.000 0.225 387 P C 1.018 178.173 177.300 -0.241 0.000 1.148 387 P CA 0.480 63.308 63.100 -0.454 0.000 0.779 387 P CB 0.146 31.230 31.700 -1.026 0.000 0.780 388 W N 0.143 121.278 121.300 -0.276 0.000 2.436 388 W HA 0.033 4.693 4.660 -0.000 0.000 0.284 388 W C 1.886 178.344 176.519 -0.101 0.000 1.225 388 W CA 1.940 59.195 57.345 -0.150 0.000 1.271 388 W CB -1.572 27.845 29.460 -0.072 0.000 1.114 388 W HN 0.139 nan 8.180 nan 0.000 0.559 389 T N -4.591 110.041 114.554 0.129 0.000 3.004 389 T HA 0.117 4.467 4.350 -0.000 0.000 0.266 389 T C -0.260 174.447 174.700 0.012 0.000 0.986 389 T CA -0.199 61.940 62.100 0.064 0.000 0.902 389 T CB 0.062 68.972 68.868 0.070 0.000 1.118 389 T HN -0.336 nan 8.240 nan 0.000 0.522 390 D N 2.661 123.050 120.400 -0.020 0.000 2.336 390 D HA 0.350 4.990 4.640 -0.000 0.000 0.249 390 D C 1.160 177.429 176.300 -0.052 0.000 1.213 390 D CA 0.084 54.059 54.000 -0.041 0.000 0.870 390 D CB 1.461 42.222 40.800 -0.065 0.000 1.076 390 D HN 0.378 nan 8.370 nan 0.000 0.483 391 S N 1.407 117.083 115.700 -0.039 0.000 2.548 391 S HA -0.001 4.469 4.470 -0.000 0.000 0.215 391 S C 0.552 175.112 174.600 -0.066 0.000 0.976 391 S CA -0.473 57.701 58.200 -0.043 0.000 0.908 391 S CB 0.162 63.348 63.200 -0.022 0.000 0.781 391 S HN 0.286 nan 8.310 nan 0.000 0.519 392 D N 3.153 123.515 120.400 -0.063 0.000 2.548 392 D HA 0.306 4.946 4.640 -0.000 0.000 0.231 392 D C 0.479 176.721 176.300 -0.097 0.000 1.142 392 D CA 0.679 54.639 54.000 -0.067 0.000 0.866 392 D CB 0.665 41.434 40.800 -0.051 0.000 1.190 392 D HN 0.509 nan 8.370 nan 0.000 0.469 393 A N 2.479 125.242 122.820 -0.096 0.000 2.498 393 A HA 0.149 4.469 4.320 -0.000 0.000 0.239 393 A C -0.028 177.503 177.584 -0.089 0.000 1.068 393 A CA -0.381 51.588 52.037 -0.114 0.000 0.766 393 A CB 0.200 19.146 19.000 -0.090 0.000 1.003 393 A HN 0.406 nan 8.150 nan 0.000 0.497 394 L N 1.708 122.867 121.223 -0.106 0.000 2.380 394 L HA 0.377 4.717 4.340 -0.000 0.000 0.273 394 L C 1.048 177.960 176.870 0.070 0.000 1.138 394 L CA 0.359 55.171 54.840 -0.046 0.000 0.832 394 L CB 0.510 42.508 42.059 -0.102 0.000 1.124 394 L HN 0.771 nan 8.230 nan 0.000 0.454 395 A N 4.332 127.172 122.820 0.033 0.000 2.491 395 A HA 0.261 4.581 4.320 -0.000 0.000 0.261 395 A C -0.126 177.463 177.584 0.009 0.000 1.101 395 A CA -0.412 51.636 52.037 0.019 0.000 0.772 395 A CB -0.352 18.635 19.000 -0.020 0.000 1.043 395 A HN 0.617 nan 8.150 nan 0.000 0.501 396 L N 4.010 125.202 121.223 -0.052 0.000 2.530 396 L HA 0.185 4.525 4.340 -0.000 0.000 0.273 396 L C 1.328 178.055 176.870 -0.237 0.000 1.141 396 L CA 1.171 55.798 54.840 -0.355 0.000 0.905 396 L CB 0.445 42.323 42.059 -0.301 0.000 1.202 396 L HN 0.741 nan 8.230 nan 0.000 0.473 397 S N 3.244 118.794 115.700 -0.251 0.000 2.427 397 S HA 0.483 4.952 4.470 -0.000 0.000 0.224 397 S C 0.639 175.214 174.600 -0.042 0.000 1.047 397 S CA 0.465 58.635 58.200 -0.051 0.000 0.953 397 S CB -0.092 63.179 63.200 0.118 0.000 0.824 397 S HN 1.010 nan 8.310 nan 0.000 0.502 398 G N -0.256 108.470 108.800 -0.123 0.000 2.451 398 G HA2 0.449 4.409 3.960 -0.000 0.000 0.292 398 G HA3 0.449 4.409 3.960 -0.000 0.000 0.292 398 G C -1.865 172.960 174.900 -0.125 0.000 1.427 398 G CA -0.490 44.562 45.100 -0.081 0.000 0.792 398 G HN 0.223 nan 8.290 nan 0.000 0.498 399 V N 1.873 121.747 119.914 -0.066 0.000 2.368 399 V HA 0.245 4.365 4.120 -0.000 0.000 0.266 399 V C 1.182 177.228 176.094 -0.080 0.000 1.045 399 V CA -0.041 62.221 62.300 -0.064 0.000 0.899 399 V CB 0.922 32.735 31.823 -0.018 0.000 1.006 399 V HN 0.775 nan 8.190 nan 0.000 0.470 400 M N 3.914 123.397 119.600 -0.196 0.000 2.394 400 M HA 0.146 4.626 4.480 -0.000 0.000 0.266 400 M C -0.042 176.202 176.300 -0.092 0.000 1.098 400 M CA 1.099 56.175 55.300 -0.374 0.000 1.149 400 M CB 0.487 32.611 32.600 -0.793 0.000 1.369 400 M HN 0.446 nan 8.290 nan 0.000 0.450 401 V N 0.740 120.629 119.914 -0.042 0.000 2.612 401 V HA 0.211 4.331 4.120 -0.000 0.000 0.301 401 V C -0.053 176.050 176.094 0.015 0.000 1.059 401 V CA -1.162 61.148 62.300 0.016 0.000 0.886 401 V CB 1.702 33.552 31.823 0.045 0.000 1.007 401 V HN 0.367 nan 8.190 nan 0.000 0.426 402 S N 4.425 120.132 115.700 0.011 0.000 2.580 402 S HA 0.190 4.659 4.470 -0.000 0.000 0.266 402 S C 1.158 175.773 174.600 0.024 0.000 1.354 402 S CA 0.010 58.217 58.200 0.013 0.000 1.008 402 S CB 0.625 63.827 63.200 0.002 0.000 0.898 402 S HN 0.804 nan 8.310 nan 0.000 0.555 403 M N 0.681 120.296 119.600 0.025 0.000 2.435 403 M HA -0.048 4.432 4.480 -0.000 0.000 0.262 403 M C 1.238 177.557 176.300 0.031 0.000 1.065 403 M CA 1.646 56.964 55.300 0.030 0.000 1.076 403 M CB -0.715 31.900 32.600 0.025 0.000 1.403 403 M HN 0.822 nan 8.290 nan 0.000 0.454 404 E N 0.225 120.440 120.200 0.025 0.000 2.478 404 E HA 0.064 4.413 4.350 -0.000 0.000 0.194 404 E C -0.078 176.540 176.600 0.030 0.000 1.045 404 E CA 0.331 56.745 56.400 0.024 0.000 0.868 404 E CB 0.129 29.837 29.700 0.013 0.000 0.885 404 E HN 0.467 nan 8.360 nan 0.000 0.505 405 E N 0.748 120.970 120.200 0.037 0.000 2.235 405 E HA 0.295 4.645 4.350 -0.000 0.000 0.265 405 E C -2.466 174.182 176.600 0.081 0.000 0.940 405 E CA -2.445 53.982 56.400 0.044 0.000 0.819 405 E CB 1.431 31.149 29.700 0.031 0.000 1.206 405 E HN -0.080 nan 8.360 nan 0.000 0.409 406 P HA 0.229 nan 4.420 nan 0.000 0.285 406 P C -0.510 176.944 177.300 0.256 0.000 1.259 406 P CA -0.423 62.800 63.100 0.205 0.000 0.794 406 P CB 0.880 32.653 31.700 0.121 0.000 0.940 407 G N 2.491 111.520 108.800 0.380 0.000 2.990 407 G HA2 0.414 4.374 3.960 -0.000 0.000 0.300 407 G HA3 0.414 4.374 3.960 -0.000 0.000 0.300 407 G C -0.999 174.144 174.900 0.406 0.000 1.498 407 G CA -0.387 44.906 45.100 0.321 0.000 1.074 407 G HN 0.342 nan 8.290 nan 0.000 0.542 408 W N 0.850 122.215 121.300 0.108 0.000 2.055 408 W HA 0.528 5.188 4.660 -0.000 0.000 0.644 408 W C 0.339 177.049 176.519 0.318 0.000 1.508 408 W CA -0.914 56.531 57.345 0.168 0.000 0.956 408 W CB -0.568 28.938 29.460 0.077 0.000 3.478 408 W HN 0.322 nan 8.180 nan 0.000 0.744 409 Y N 1.696 122.245 120.300 0.415 0.000 2.861 409 Y HA 0.186 4.736 4.550 -0.000 0.000 0.344 409 Y C 0.817 176.910 175.900 0.321 0.000 1.272 409 Y CA -0.377 57.921 58.100 0.330 0.000 1.502 409 Y CB -0.523 38.152 38.460 0.359 0.000 1.333 409 Y HN 0.045 nan 8.280 nan 0.000 0.634 410 S N 2.804 118.740 115.700 0.394 0.000 2.595 410 S HA 0.909 5.379 4.470 -0.000 0.000 0.281 410 S C -1.177 173.620 174.600 0.329 0.000 1.117 410 S CA -0.923 57.438 58.200 0.269 0.000 0.873 410 S CB 2.320 65.612 63.200 0.155 0.000 1.108 410 S HN 0.510 nan 8.310 nan 0.000 0.477 411 F N -1.673 118.445 119.950 0.281 0.000 2.711 411 F HA 0.955 5.482 4.527 -0.000 0.000 0.313 411 F C -0.203 175.790 175.800 0.321 0.000 1.141 411 F CA -0.937 57.228 58.000 0.276 0.000 0.941 411 F CB 0.933 40.114 39.000 0.302 0.000 1.349 411 F HN 0.906 nan 8.300 nan 0.000 0.464 412 G N 0.254 109.365 108.800 0.519 0.000 2.453 412 G HA2 0.779 4.738 3.960 -0.000 0.000 0.323 412 G HA3 0.779 4.738 3.960 -0.000 0.000 0.323 412 G C -1.886 173.377 174.900 0.605 0.000 1.198 412 G CA -0.949 44.383 45.100 0.386 0.000 0.959 412 G HN 1.244 nan 8.290 nan 0.000 0.482 413 F N -1.619 118.483 119.950 0.253 0.000 2.807 413 F HA 0.756 5.283 4.527 -0.000 0.000 0.316 413 F C -1.267 174.627 175.800 0.157 0.000 1.162 413 F CA -1.308 56.838 58.000 0.243 0.000 0.910 413 F CB 1.421 40.627 39.000 0.343 0.000 1.314 413 F HN 0.437 nan 8.300 nan 0.000 0.454 414 E N 2.093 122.442 120.200 0.249 0.000 2.263 414 E HA 0.519 4.869 4.350 -0.000 0.000 0.268 414 E C -1.283 175.427 176.600 0.183 0.000 0.884 414 E CA -0.751 55.688 56.400 0.064 0.000 0.766 414 E CB 3.092 32.851 29.700 0.099 0.000 1.196 414 E HN 0.546 nan 8.360 nan 0.000 0.416 415 I N 2.178 122.797 120.570 0.083 0.000 2.440 415 I HA 0.224 4.393 4.170 -0.000 0.000 0.294 415 I C 0.032 176.182 176.117 0.055 0.000 0.995 415 I CA -0.817 60.555 61.300 0.119 0.000 1.306 415 I CB 0.657 38.709 38.000 0.086 0.000 1.407 415 I HN 0.109 nan 8.210 nan 0.000 0.501 416 K N 4.279 124.713 120.400 0.057 0.000 2.266 416 K HA 0.217 4.537 4.320 -0.000 0.000 0.274 416 K C -0.475 176.134 176.600 0.015 0.000 1.090 416 K CA -0.367 55.937 56.287 0.029 0.000 0.925 416 K CB 0.110 32.623 32.500 0.021 0.000 1.225 416 K HN 0.388 nan 8.250 nan 0.000 0.458 417 D N 1.398 121.801 120.400 0.004 0.000 2.414 417 D HA 0.090 4.730 4.640 -0.000 0.000 0.251 417 D C 0.885 177.185 176.300 -0.000 0.000 1.252 417 D CA -0.038 53.961 54.000 -0.002 0.000 0.999 417 D CB 0.943 41.736 40.800 -0.011 0.000 1.093 417 D HN 0.241 nan 8.370 nan 0.000 0.515 418 K N -0.346 120.053 120.400 -0.002 0.000 2.074 418 K HA -0.133 4.187 4.320 -0.000 0.000 0.209 418 K C 0.968 177.568 176.600 0.000 0.000 1.048 418 K CA 1.449 57.735 56.287 -0.001 0.000 0.926 418 K CB 0.082 32.580 32.500 -0.003 0.000 0.713 418 K HN 0.329 nan 8.250 nan 0.000 0.444 419 K N -1.089 119.311 120.400 -0.000 0.000 2.520 419 K HA 0.126 4.446 4.320 -0.000 0.000 0.206 419 K C -0.308 176.294 176.600 0.003 0.000 1.122 419 K CA -0.106 56.182 56.287 0.001 0.000 1.045 419 K CB 1.085 33.585 32.500 -0.001 0.000 0.932 419 K HN 0.234 nan 8.250 nan 0.000 0.571 420 c N -1.286 117.316 118.600 0.003 0.000 3.321 420 c HA 0.553 5.123 4.570 -0.000 0.000 0.329 420 c C -1.732 172.360 174.090 0.004 0.000 1.394 420 c CA -1.278 55.054 56.329 0.005 0.000 1.291 420 c CB 1.434 43.947 42.510 0.004 0.000 1.606 420 c HN 0.023 nan 8.230 nan 0.000 0.463 421 D N 0.740 121.144 120.400 0.007 0.000 2.163 421 D HA 0.590 5.229 4.640 -0.000 0.000 0.248 421 D C -0.656 175.630 176.300 -0.023 0.000 1.035 421 D CA -0.184 53.819 54.000 0.005 0.000 0.872 421 D CB 2.031 42.846 40.800 0.026 0.000 1.183 421 D HN 0.536 nan 8.370 nan 0.000 0.445 422 V N 4.258 124.139 119.914 -0.056 0.000 2.313 422 V HA 0.296 4.416 4.120 -0.000 0.000 0.278 422 V C -2.141 173.821 176.094 -0.220 0.000 1.017 422 V CA -1.573 60.645 62.300 -0.137 0.000 0.823 422 V CB 1.322 33.052 31.823 -0.155 0.000 1.010 422 V HN 0.390 nan 8.190 nan 0.000 0.443 423 P HA 0.324 nan 4.420 nan 0.000 0.275 423 P C -0.729 176.247 177.300 -0.541 0.000 1.227 423 P CA -0.109 62.833 63.100 -0.264 0.000 0.781 423 P CB 1.064 32.710 31.700 -0.090 0.000 0.906 424 c N 3.397 121.663 118.600 -0.556 0.000 2.994 424 c HA 0.589 5.159 4.570 -0.000 0.000 0.305 424 c C -0.346 173.563 174.090 -0.300 0.000 1.251 424 c CA -0.539 55.397 56.329 -0.655 0.000 1.478 424 c CB 1.793 43.579 42.510 -1.206 0.000 1.922 424 c HN 0.447 nan 8.230 nan 0.000 0.472 425 I N 2.153 122.735 120.570 0.021 0.000 2.436 425 I HA 0.528 4.698 4.170 -0.000 0.000 0.289 425 I C 0.525 176.668 176.117 0.043 0.000 1.010 425 I CA 0.337 61.683 61.300 0.076 0.000 1.098 425 I CB 1.280 39.365 38.000 0.142 0.000 1.266 425 I HN 0.908 nan 8.210 nan 0.000 0.434 426 G N 6.442 115.045 108.800 -0.328 0.000 2.410 426 G HA2 0.795 4.755 3.960 -0.000 0.000 0.330 426 G HA3 0.795 4.755 3.960 -0.000 0.000 0.330 426 G C -0.846 173.718 174.900 -0.559 0.000 1.142 426 G CA -0.424 44.322 45.100 -0.590 0.000 0.902 426 G HN 0.478 nan 8.290 nan 0.000 0.491 427 I N 0.501 121.026 120.570 -0.075 0.000 2.500 427 I HA 0.213 4.383 4.170 -0.000 0.000 0.286 427 I C -0.043 176.216 176.117 0.237 0.000 1.063 427 I CA -0.601 60.762 61.300 0.105 0.000 1.062 427 I CB 2.418 40.496 38.000 0.129 0.000 1.223 427 I HN 0.541 nan 8.210 nan 0.000 0.435 428 E N 7.534 127.939 120.200 0.343 0.000 2.299 428 E HA 0.249 4.599 4.350 -0.000 0.000 0.272 428 E C -0.964 175.736 176.600 0.166 0.000 1.043 428 E CA -0.084 56.493 56.400 0.294 0.000 0.895 428 E CB 0.689 30.602 29.700 0.356 0.000 1.011 428 E HN 0.523 nan 8.360 nan 0.000 0.432 429 M N 5.246 124.853 119.600 0.013 0.000 2.016 429 M HA 0.221 4.701 4.480 -0.000 0.000 0.315 429 M C -1.026 174.997 176.300 -0.461 0.000 0.930 429 M CA -0.762 54.467 55.300 -0.117 0.000 0.899 429 M CB 1.602 34.169 32.600 -0.055 0.000 1.401 429 M HN 0.215 nan 8.290 nan 0.000 0.386 430 V N 3.240 122.730 119.914 -0.708 0.000 2.555 430 V HA 0.085 4.205 4.120 -0.000 0.000 0.286 430 V C 0.449 175.980 176.094 -0.940 0.000 1.044 430 V CA -0.335 61.323 62.300 -1.069 0.000 1.026 430 V CB 0.408 31.065 31.823 -1.943 0.000 0.981 430 V HN 0.594 nan 8.190 nan 0.000 0.480 431 H N 3.220 121.941 119.070 -0.581 0.000 2.969 431 H HA 0.267 4.823 4.556 -0.000 0.000 0.269 431 H C -0.607 174.293 175.328 -0.714 0.000 1.223 431 H CA -0.497 55.224 56.048 -0.545 0.000 1.400 431 H CB 0.596 30.047 29.762 -0.518 0.000 1.500 431 H HN 0.580 nan 8.280 nan 0.000 0.486 432 D N 2.065 122.214 120.400 -0.418 0.000 2.303 432 D HA 0.260 4.900 4.640 -0.000 0.000 0.236 432 D C 0.781 176.986 176.300 -0.158 0.000 1.068 432 D CA -0.597 53.269 54.000 -0.223 0.000 0.830 432 D CB 1.113 41.920 40.800 0.011 0.000 1.109 432 D HN 0.720 nan 8.370 nan 0.000 0.496 433 G N 2.064 110.753 108.800 -0.186 0.000 4.238 433 G HA2 0.539 4.499 3.960 -0.000 0.000 0.292 433 G HA3 0.539 4.499 3.960 -0.000 0.000 0.292 433 G C 0.610 175.447 174.900 -0.105 0.000 1.036 433 G CA 0.107 45.104 45.100 -0.172 0.000 0.812 433 G HN 0.880 nan 8.290 nan 0.000 0.489 434 G N 1.089 109.862 108.800 -0.045 0.000 2.760 434 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.246 434 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.246 434 G C 0.768 175.625 174.900 -0.071 0.000 1.359 434 G CA 0.036 45.110 45.100 -0.043 0.000 0.861 434 G HN 0.864 nan 8.290 nan 0.000 0.541 435 K N -0.466 119.897 120.400 -0.062 0.000 2.486 435 K HA 0.178 4.498 4.320 -0.000 0.000 0.194 435 K C 1.161 177.749 176.600 -0.020 0.000 1.033 435 K CA 1.528 57.780 56.287 -0.058 0.000 1.004 435 K CB 0.271 32.741 32.500 -0.050 0.000 0.798 435 K HN 0.345 nan 8.250 nan 0.000 0.495 436 E N 1.000 121.190 120.200 -0.016 0.000 2.478 436 E HA 0.034 4.384 4.350 -0.000 0.000 0.194 436 E C 0.271 176.896 176.600 0.041 0.000 1.045 436 E CA 0.374 56.783 56.400 0.015 0.000 0.868 436 E CB 0.737 30.442 29.700 0.008 0.000 0.885 436 E HN 0.316 nan 8.360 nan 0.000 0.505 437 T N -0.723 113.824 114.554 -0.013 0.000 2.669 437 T HA 0.354 4.704 4.350 -0.000 0.000 0.283 437 T C -1.051 173.560 174.700 -0.148 0.000 1.019 437 T CA -0.988 61.085 62.100 -0.045 0.000 1.039 437 T CB 0.632 69.395 68.868 -0.175 0.000 1.374 437 T HN 0.157 nan 8.240 nan 0.000 0.523 438 W N 1.523 122.527 121.300 -0.494 0.000 2.112 438 W HA 0.420 5.080 4.660 -0.000 0.000 0.349 438 W C -0.451 175.934 176.519 -0.223 0.000 1.289 438 W CA -0.399 56.615 57.345 -0.551 0.000 1.256 438 W CB -0.350 28.481 29.460 -1.047 0.000 1.148 438 W HN 0.624 nan 8.180 nan 0.000 0.590 439 H N 1.234 120.290 119.070 -0.024 0.000 3.013 439 H HA 0.335 4.891 4.556 -0.000 0.000 0.326 439 H C -1.214 174.146 175.328 0.054 0.000 0.973 439 H CA 0.020 55.997 56.048 -0.119 0.000 1.369 439 H CB 1.985 31.668 29.762 -0.132 0.000 1.598 439 H HN 0.516 nan 8.280 nan 0.000 0.518 440 S N 2.658 118.273 115.700 -0.141 0.000 2.880 440 S HA 0.889 5.359 4.470 -0.000 0.000 0.308 440 S C -1.603 172.949 174.600 -0.081 0.000 1.195 440 S CA 0.061 58.275 58.200 0.023 0.000 0.866 440 S CB 1.728 65.029 63.200 0.169 0.000 1.254 440 S HN 0.804 nan 8.310 nan 0.000 0.571 441 A N 0.144 123.032 122.820 0.114 0.000 2.549 441 A HA 0.876 5.196 4.320 -0.000 0.000 0.297 441 A C -0.447 177.237 177.584 0.166 0.000 1.061 441 A CA -0.076 51.922 52.037 -0.066 0.000 0.690 441 A CB 0.987 19.919 19.000 -0.114 0.000 1.287 441 A HN 1.319 nan 8.150 nan 0.000 0.402 442 A N 0.296 123.132 122.820 0.027 0.000 2.246 442 A HA 0.849 5.169 4.320 -0.000 0.000 0.291 442 A C 0.133 177.806 177.584 0.148 0.000 1.103 442 A CA -0.193 51.941 52.037 0.161 0.000 0.844 442 A CB 0.428 19.511 19.000 0.138 0.000 1.136 442 A HN 1.056 nan 8.150 nan 0.000 0.500 443 T N 0.705 115.367 114.554 0.180 0.000 2.890 443 T HA 0.605 4.955 4.350 -0.000 0.000 0.295 443 T C -0.404 174.374 174.700 0.130 0.000 0.993 443 T CA 0.164 62.383 62.100 0.198 0.000 0.979 443 T CB 1.253 70.277 68.868 0.261 0.000 0.967 443 T HN 1.102 nan 8.240 nan 0.000 0.441 444 A N 3.476 126.387 122.820 0.152 0.000 2.312 444 A HA 0.881 5.201 4.320 -0.000 0.000 0.326 444 A C -0.649 177.043 177.584 0.180 0.000 1.172 444 A CA -0.609 51.520 52.037 0.153 0.000 0.821 444 A CB 0.280 19.413 19.000 0.221 0.000 1.166 444 A HN 0.769 nan 8.150 nan 0.000 0.493 445 I N 1.506 122.144 120.570 0.113 0.000 2.466 445 I HA 0.360 4.530 4.170 -0.000 0.000 0.289 445 I C -1.255 174.853 176.117 -0.014 0.000 1.026 445 I CA 0.053 61.438 61.300 0.142 0.000 1.078 445 I CB 1.569 39.666 38.000 0.162 0.000 1.249 445 I HN 0.605 nan 8.210 nan 0.000 0.429 446 Y N 4.445 124.771 120.300 0.044 0.000 2.364 446 Y HA 0.644 5.194 4.550 -0.000 0.000 0.340 446 Y C -0.190 175.596 175.900 -0.190 0.000 0.975 446 Y CA -0.416 57.694 58.100 0.018 0.000 1.089 446 Y CB 1.820 40.373 38.460 0.155 0.000 1.192 446 Y HN 0.489 nan 8.280 nan 0.000 0.454 447 c N 3.311 121.715 118.600 -0.326 0.000 2.802 447 c HA 0.419 4.988 4.570 -0.000 0.000 0.307 447 c C -0.415 173.006 174.090 -1.114 0.000 1.222 447 c CA -1.230 54.616 56.329 -0.804 0.000 1.580 447 c CB 1.625 43.842 42.510 -0.490 0.000 2.119 447 c HN 0.751 nan 8.230 nan 0.000 0.479 448 L N 4.213 124.494 121.223 -1.570 0.000 2.562 448 L HA 0.382 4.721 4.340 -0.000 0.000 0.271 448 L C -0.013 176.603 176.870 -0.424 0.000 1.167 448 L CA 1.256 55.523 54.840 -0.955 0.000 0.917 448 L CB -0.220 41.437 42.059 -0.670 0.000 1.187 448 L HN 0.778 nan 8.230 nan 0.000 0.482 449 M N 4.739 124.196 119.600 -0.237 0.000 2.234 449 M HA 0.684 5.163 4.480 -0.000 0.000 0.267 449 M C 0.116 176.389 176.300 -0.045 0.000 1.022 449 M CA -0.100 55.124 55.300 -0.127 0.000 0.993 449 M CB 1.309 33.830 32.600 -0.133 0.000 1.836 449 M HN 0.754 nan 8.290 nan 0.000 0.479 450 G N 2.887 111.675 108.800 -0.021 0.000 2.598 450 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.244 450 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.244 450 G C -0.515 174.409 174.900 0.040 0.000 1.302 450 G CA 0.004 45.108 45.100 0.007 0.000 0.903 450 G HN 1.745 nan 8.290 nan 0.000 0.575 451 S N -1.071 114.655 115.700 0.044 0.000 2.726 451 S HA 1.049 5.519 4.470 -0.000 0.000 0.308 451 S C 0.829 175.470 174.600 0.068 0.000 1.115 451 S CA 0.695 58.935 58.200 0.067 0.000 0.965 451 S CB 1.752 64.982 63.200 0.051 0.000 1.145 451 S HN 3.040 nan 8.310 nan 0.000 0.532 452 G N 0.224 109.072 108.800 0.080 0.000 2.443 452 G HA2 0.144 4.104 3.960 -0.000 0.000 0.209 452 G HA3 0.144 4.104 3.960 -0.000 0.000 0.209 452 G C -1.587 173.373 174.900 0.100 0.000 1.176 452 G CA -0.133 45.011 45.100 0.072 0.000 1.074 452 G HN 1.248 nan 8.290 nan 0.000 0.577 453 Q N -0.218 119.636 119.800 0.090 0.000 2.387 453 Q HA 0.694 5.034 4.340 -0.000 0.000 0.273 453 Q C -0.208 175.863 176.000 0.118 0.000 1.089 453 Q CA -1.053 54.816 55.803 0.109 0.000 0.824 453 Q CB 2.573 31.361 28.738 0.082 0.000 1.367 453 Q HN 1.264 nan 8.270 nan 0.000 0.443 454 L N 2.191 123.502 121.223 0.147 0.000 2.559 454 L HA -0.111 4.229 4.340 -0.000 0.000 0.274 454 L C 0.095 177.062 176.870 0.160 0.000 1.205 454 L CA -0.088 54.856 54.840 0.174 0.000 0.907 454 L CB 0.292 42.461 42.059 0.184 0.000 1.153 454 L HN 0.619 nan 8.230 nan 0.000 0.490 455 L N 5.208 126.538 121.223 0.179 0.000 2.316 455 L HA 0.200 4.540 4.340 -0.000 0.000 0.207 455 L C -0.052 177.003 176.870 0.308 0.000 1.070 455 L CA 0.875 55.811 54.840 0.160 0.000 0.820 455 L CB -0.453 41.635 42.059 0.048 0.000 0.992 455 L HN 0.623 nan 8.230 nan 0.000 0.466 456 W N 0.917 122.297 121.300 0.134 0.000 3.032 456 W HA 0.304 4.963 4.660 -0.000 0.000 0.335 456 W C -0.347 176.297 176.519 0.209 0.000 1.154 456 W CA -1.701 55.721 57.345 0.128 0.000 1.204 456 W CB 1.129 30.639 29.460 0.084 0.000 1.416 456 W HN 0.048 nan 8.180 nan 0.000 0.521 457 D N 0.585 121.085 120.400 0.167 0.000 2.466 457 D HA 0.523 5.163 4.640 -0.000 0.000 0.262 457 D C -0.802 175.511 176.300 0.021 0.000 1.177 457 D CA -0.235 53.829 54.000 0.105 0.000 1.035 457 D CB 1.564 42.365 40.800 0.002 0.000 1.105 457 D HN 0.092 nan 8.370 nan 0.000 0.551 458 T N -0.172 114.430 114.554 0.080 0.000 2.824 458 T HA 0.475 4.825 4.350 -0.000 0.000 0.282 458 T C -0.101 174.596 174.700 -0.005 0.000 0.993 458 T CA -0.758 61.367 62.100 0.042 0.000 0.967 458 T CB 1.479 70.450 68.868 0.170 0.000 0.960 458 T HN 0.473 nan 8.240 nan 0.000 0.441 459 V N 0.621 120.506 119.914 -0.048 0.000 2.919 459 V HA 0.725 4.845 4.120 -0.000 0.000 0.316 459 V C 1.220 177.316 176.094 0.003 0.000 1.077 459 V CA -0.427 61.855 62.300 -0.029 0.000 0.977 459 V CB 1.356 33.142 31.823 -0.063 0.000 1.039 459 V HN 0.944 nan 8.190 nan 0.000 0.441 460 T N -1.436 113.138 114.554 0.033 0.000 3.014 460 T HA 0.258 4.607 4.350 -0.000 0.000 0.263 460 T C 1.660 176.390 174.700 0.051 0.000 1.078 460 T CA 1.489 63.636 62.100 0.079 0.000 1.135 460 T CB -0.269 68.712 68.868 0.187 0.000 0.895 460 T HN 2.544 nan 8.240 nan 0.000 0.480 461 G N 0.590 109.404 108.800 0.023 0.000 2.179 461 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.260 461 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.260 461 G C 0.087 174.985 174.900 -0.003 0.000 0.977 461 G CA 0.117 45.212 45.100 -0.007 0.000 0.641 461 G HN 0.778 nan 8.290 nan 0.000 0.533 462 V N 1.312 121.249 119.914 0.038 0.000 2.465 462 V HA 0.546 4.666 4.120 -0.000 0.000 0.279 462 V C -0.078 176.030 176.094 0.023 0.000 1.045 462 V CA -0.400 61.908 62.300 0.014 0.000 0.938 462 V CB 1.841 33.639 31.823 -0.042 0.000 0.986 462 V HN 0.346 nan 8.190 nan 0.000 0.467 463 D N 4.460 124.869 120.400 0.015 0.000 2.349 463 D HA 0.336 4.976 4.640 -0.000 0.000 0.232 463 D C 0.664 176.993 176.300 0.048 0.000 1.071 463 D CA -0.445 53.567 54.000 0.019 0.000 0.832 463 D CB 1.634 42.444 40.800 0.015 0.000 1.086 463 D HN 0.467 nan 8.370 nan 0.000 0.504 464 M N 2.542 122.147 119.600 0.008 0.000 2.630 464 M HA 0.013 4.493 4.480 -0.000 0.000 0.254 464 M C 1.626 177.971 176.300 0.074 0.000 1.092 464 M CA 0.320 55.623 55.300 0.005 0.000 1.087 464 M CB 0.205 32.636 32.600 -0.282 0.000 1.453 464 M HN 0.475 nan 8.290 nan 0.000 0.509 465 A N 0.431 123.283 122.820 0.053 0.000 2.067 465 A HA 0.167 4.486 4.320 -0.000 0.000 0.217 465 A C 1.225 178.866 177.584 0.095 0.000 1.156 465 A CA 0.386 52.461 52.037 0.063 0.000 0.683 465 A CB -0.106 18.913 19.000 0.032 0.000 0.808 465 A HN 0.344 nan 8.150 nan 0.000 0.455 466 L N 0.000 121.283 121.223 0.101 0.000 2.949 466 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 466 L CA 0.000 54.887 54.840 0.078 0.000 0.813 466 L CB 0.000 42.088 42.059 0.049 0.000 0.961 466 L HN 0.000 nan 8.230 nan 0.000 0.502