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 3k3a_1_E 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 0.000 177.190 177.300 -0.184 0.000 1.155 78 P CA 0.000 63.040 63.100 -0.100 0.000 0.800 78 P CB 0.000 31.650 31.700 -0.083 0.000 0.726 79 E N -0.148 119.955 120.200 -0.161 0.000 2.378 79 E HA 0.357 4.707 4.350 0.000 0.000 0.265 79 E C -0.754 175.758 176.600 -0.148 0.000 0.932 79 E CA -0.395 55.870 56.400 -0.226 0.000 0.795 79 E CB 1.184 30.841 29.700 -0.073 0.000 1.296 79 E HN 0.397 nan 8.360 nan 0.000 0.438 80 W N 0.629 121.952 121.300 0.037 0.000 2.170 80 W HA 0.096 4.757 4.660 0.000 0.000 0.342 80 W C 1.215 177.692 176.519 -0.070 0.000 1.294 80 W CA 0.111 57.422 57.345 -0.058 0.000 1.246 80 W CB 0.321 29.688 29.460 -0.155 0.000 1.156 80 W HN 0.151 nan 8.180 nan 0.000 0.572 81 T N 2.191 116.812 114.554 0.113 0.000 2.922 81 T HA 0.476 4.826 4.350 0.000 0.000 0.285 81 T C -1.290 173.229 174.700 -0.302 0.000 1.005 81 T CA -0.237 61.875 62.100 0.020 0.000 1.061 81 T CB 0.370 69.268 68.868 0.050 0.000 1.007 81 T HN 0.265 nan 8.240 nan 0.000 0.502 82 Y N 2.219 122.488 120.300 -0.051 0.000 2.553 82 Y HA 0.456 5.006 4.550 0.000 0.000 0.347 82 Y C -2.016 173.742 175.900 -0.237 0.000 1.019 82 Y CA -2.324 55.660 58.100 -0.192 0.000 1.032 82 Y CB 1.726 40.102 38.460 -0.141 0.000 1.284 82 Y HN 0.524 nan 8.280 nan 0.000 0.466 83 P HA 0.182 nan 4.420 nan 0.000 0.265 83 P C -0.844 176.420 177.300 -0.061 0.000 1.193 83 P CA 0.045 63.031 63.100 -0.190 0.000 0.765 83 P CB 1.077 32.575 31.700 -0.336 0.000 0.823 84 R N 1.371 121.865 120.500 -0.009 0.000 2.893 84 R HA 0.557 4.897 4.340 0.000 0.000 0.245 84 R C -0.196 176.111 176.300 0.012 0.000 1.192 84 R CA -1.188 54.913 56.100 0.001 0.000 1.077 84 R CB -0.013 30.294 30.300 0.012 0.000 1.253 84 R HN 0.243 nan 8.270 nan 0.000 0.505 85 L N 0.911 122.142 121.223 0.013 0.000 2.456 85 L HA 0.143 4.483 4.340 0.000 0.000 0.272 85 L C 0.033 176.924 176.870 0.035 0.000 1.189 85 L CA 0.632 55.489 54.840 0.028 0.000 0.846 85 L CB 0.751 42.824 42.059 0.023 0.000 1.111 85 L HN 0.595 nan 8.230 nan 0.000 0.475 86 S N 1.113 116.845 115.700 0.054 0.000 2.584 86 S HA 0.153 4.623 4.470 0.000 0.000 0.270 86 S C 0.070 174.693 174.600 0.037 0.000 1.346 86 S CA -0.826 57.405 58.200 0.051 0.000 1.018 86 S CB 0.375 63.626 63.200 0.084 0.000 0.899 86 S HN 0.695 nan 8.310 nan 0.000 0.542 87 c N 3.210 121.818 118.600 0.014 0.000 2.689 87 c HA 0.267 4.837 4.570 0.000 0.000 0.409 87 c C -1.740 172.362 174.090 0.020 0.000 1.293 87 c CA -1.102 55.230 56.329 0.005 0.000 2.136 87 c CB -1.001 41.496 42.510 -0.022 0.000 2.719 87 c HN 0.618 nan 8.230 nan 0.000 0.644 88 P HA 0.400 nan 4.420 nan 0.000 0.266 88 P C 0.060 177.380 177.300 0.033 0.000 1.193 88 P CA 1.072 64.192 63.100 0.034 0.000 0.770 88 P CB 0.183 31.895 31.700 0.021 0.000 0.836 89 G N -0.144 108.696 108.800 0.067 0.000 2.352 89 G HA2 0.340 4.300 3.960 0.000 0.000 0.305 89 G HA3 0.340 4.300 3.960 0.000 0.000 0.305 89 G C -0.351 174.651 174.900 0.170 0.000 1.537 89 G CA -0.098 45.050 45.100 0.079 0.000 0.959 89 G HN 0.459 nan 8.290 nan 0.000 0.668 90 S N -1.612 114.205 115.700 0.196 0.000 2.893 90 S HA 0.582 5.052 4.470 0.000 0.000 0.258 90 S C 0.313 175.157 174.600 0.406 0.000 1.034 90 S CA 0.658 59.052 58.200 0.323 0.000 1.167 90 S CB 1.059 64.382 63.200 0.205 0.000 1.137 90 S HN 1.488 nan 8.310 nan 0.000 0.650 91 T N 1.223 115.945 114.554 0.281 0.000 2.933 91 T HA 0.657 5.007 4.350 0.000 0.000 0.305 91 T C -1.553 173.244 174.700 0.162 0.000 1.092 91 T CA -0.462 61.810 62.100 0.286 0.000 1.008 91 T CB 0.624 69.623 68.868 0.219 0.000 1.102 91 T HN 0.061 nan 8.240 nan 0.000 0.469 92 F N 3.337 123.140 119.950 -0.244 0.000 2.418 92 F HA 0.526 5.053 4.527 0.000 0.000 0.341 92 F C 1.040 176.849 175.800 0.014 0.000 1.120 92 F CA -0.196 57.678 58.000 -0.211 0.000 1.232 92 F CB 0.893 39.724 39.000 -0.281 0.000 1.175 92 F HN 0.402 nan 8.300 nan 0.000 0.569 93 Q N 1.038 120.915 119.800 0.128 0.000 2.484 93 Q HA 0.252 4.592 4.340 0.000 0.000 0.285 93 Q C -0.877 175.134 176.000 0.018 0.000 1.097 93 Q CA -1.198 54.691 55.803 0.143 0.000 0.802 93 Q CB 2.475 31.231 28.738 0.029 0.000 1.444 93 Q HN 0.530 nan 8.270 nan 0.000 0.429 94 K N 0.279 120.593 120.400 -0.144 0.000 2.379 94 K HA 0.344 4.665 4.320 0.000 0.000 0.284 94 K C 0.048 176.429 176.600 -0.365 0.000 1.044 94 K CA 0.470 56.318 56.287 -0.731 0.000 0.974 94 K CB 0.555 32.822 32.500 -0.388 0.000 0.962 94 K HN 0.685 nan 8.250 nan 0.000 0.474 95 A N 4.754 127.343 122.820 -0.385 0.000 1.969 95 A HA 0.238 4.558 4.320 0.000 0.000 0.205 95 A C -0.242 177.275 177.584 -0.111 0.000 1.364 95 A CA 0.169 52.097 52.037 -0.181 0.000 0.756 95 A CB 0.210 19.126 19.000 -0.140 0.000 0.988 95 A HN 0.602 nan 8.150 nan 0.000 0.490 96 L N -1.184 119.974 121.223 -0.108 0.000 2.545 96 L HA 0.691 5.031 4.340 0.000 0.000 0.258 96 L C -2.029 174.826 176.870 -0.026 0.000 0.942 96 L CA -0.562 54.253 54.840 -0.041 0.000 0.855 96 L CB 2.079 44.131 42.059 -0.011 0.000 1.374 96 L HN 0.265 nan 8.230 nan 0.000 0.411 97 L N 5.069 126.293 121.223 0.001 0.000 2.333 97 L HA 0.695 5.035 4.340 0.000 0.000 0.280 97 L C -1.396 175.501 176.870 0.044 0.000 1.004 97 L CA -0.243 54.612 54.840 0.025 0.000 0.820 97 L CB 1.513 43.586 42.059 0.023 0.000 1.247 97 L HN 0.493 nan 8.230 nan 0.000 0.416 98 I N 4.434 125.040 120.570 0.059 0.000 2.347 98 I HA 0.260 4.430 4.170 0.000 0.000 0.283 98 I C 0.088 176.280 176.117 0.125 0.000 1.058 98 I CA -0.021 61.339 61.300 0.100 0.000 1.202 98 I CB 0.804 38.880 38.000 0.126 0.000 1.386 98 I HN 0.695 nan 8.210 nan 0.000 0.475 99 S N 8.439 124.190 115.700 0.085 0.000 2.328 99 S HA 0.431 4.901 4.470 0.000 0.000 0.204 99 S C -1.613 172.964 174.600 -0.039 0.000 1.475 99 S CA -1.275 56.967 58.200 0.070 0.000 1.148 99 S CB 0.638 63.857 63.200 0.031 0.000 1.077 99 S HN 0.284 nan 8.310 nan 0.000 0.479 100 P HA -0.043 nan 4.420 nan 0.000 0.226 100 P C 0.755 177.863 177.300 -0.320 0.000 1.153 100 P CA 0.824 63.867 63.100 -0.095 0.000 0.777 100 P CB -0.028 31.533 31.700 -0.231 0.000 0.794 101 H N -1.126 117.863 119.070 -0.135 0.000 2.547 101 H HA 0.193 4.749 4.556 0.000 0.000 0.266 101 H C 1.650 176.785 175.328 -0.321 0.000 0.988 101 H CA 0.319 56.198 56.048 -0.282 0.000 1.147 101 H CB 0.050 29.546 29.762 -0.444 0.000 1.365 101 H HN 0.021 nan 8.280 nan 0.000 0.589 102 R N 0.392 120.639 120.500 -0.421 0.000 2.355 102 R HA -0.094 4.246 4.340 0.000 0.000 0.219 102 R C 0.357 176.285 176.300 -0.620 0.000 1.107 102 R CA 0.676 56.398 56.100 -0.630 0.000 1.021 102 R CB -0.256 29.450 30.300 -0.990 0.000 0.852 102 R HN 0.298 nan 8.270 nan 0.000 0.475 103 F N -2.477 117.429 119.950 -0.073 0.000 2.798 103 F HA 0.312 4.839 4.527 0.000 0.000 0.328 103 F C 1.566 177.310 175.800 -0.093 0.000 1.098 103 F CA -0.524 57.428 58.000 -0.079 0.000 1.172 103 F CB 0.152 39.095 39.000 -0.095 0.000 1.072 103 F HN -0.150 nan 8.300 nan 0.000 0.555 104 G N 0.801 109.608 108.800 0.012 0.000 3.782 104 G HA2 0.277 4.237 3.960 0.000 0.000 0.288 104 G HA3 0.277 4.237 3.960 0.000 0.000 0.288 104 G C -0.204 174.665 174.900 -0.052 0.000 1.300 104 G CA -0.195 44.874 45.100 -0.051 0.000 1.261 104 G HN 0.100 nan 8.290 nan 0.000 0.591 105 E N -0.428 119.776 120.200 0.007 0.000 2.331 105 E HA 0.311 4.661 4.350 0.000 0.000 0.272 105 E C 1.392 178.010 176.600 0.030 0.000 1.036 105 E CA -0.312 56.102 56.400 0.023 0.000 0.864 105 E CB 1.051 30.771 29.700 0.034 0.000 1.035 105 E HN -0.019 nan 8.360 nan 0.000 0.408 106 T N 2.468 117.047 114.554 0.043 0.000 2.668 106 T HA -0.240 4.110 4.350 0.000 0.000 0.265 106 T C 1.268 175.987 174.700 0.031 0.000 1.041 106 T CA 1.598 63.723 62.100 0.042 0.000 1.160 106 T CB -0.067 68.832 68.868 0.051 0.000 0.857 106 T HN 0.346 nan 8.240 nan 0.000 0.455 107 K N 0.754 121.173 120.400 0.031 0.000 2.432 107 K HA 0.152 4.472 4.320 0.000 0.000 0.196 107 K C 1.297 177.913 176.600 0.026 0.000 1.038 107 K CA 0.179 56.482 56.287 0.027 0.000 0.986 107 K CB -0.227 32.290 32.500 0.028 0.000 0.782 107 K HN 0.432 nan 8.250 nan 0.000 0.485 108 G N 0.977 109.796 108.800 0.031 0.000 2.568 108 G HA2 0.176 4.136 3.960 0.000 0.000 0.293 108 G HA3 0.176 4.136 3.960 0.000 0.000 0.293 108 G C -0.015 174.896 174.900 0.019 0.000 1.347 108 G CA -0.461 44.660 45.100 0.035 0.000 1.039 108 G HN 0.093 nan 8.290 nan 0.000 0.523 109 N N -0.452 118.255 118.700 0.011 0.000 2.595 109 N HA 0.240 4.980 4.740 0.000 0.000 0.291 109 N C -0.863 174.632 175.510 -0.025 0.000 1.706 109 N CA -0.180 52.865 53.050 -0.008 0.000 0.867 109 N CB 1.288 39.766 38.487 -0.014 0.000 1.414 109 N HN 0.263 nan 8.380 nan 0.000 0.492 110 S N -0.021 115.669 115.700 -0.016 0.000 2.634 110 S HA 0.814 5.284 4.470 0.000 0.000 0.296 110 S C -0.450 174.138 174.600 -0.020 0.000 1.104 110 S CA -0.688 57.489 58.200 -0.038 0.000 0.920 110 S CB 2.503 65.675 63.200 -0.047 0.000 1.111 110 S HN 0.222 nan 8.310 nan 0.000 0.493 111 A N 2.912 125.711 122.820 -0.035 0.000 3.082 111 A HA 0.571 4.891 4.320 0.000 0.000 0.328 111 A C -2.920 174.637 177.584 -0.045 0.000 1.089 111 A CA -1.510 50.514 52.037 -0.023 0.000 0.802 111 A CB 0.149 19.145 19.000 -0.007 0.000 1.138 111 A HN 0.460 nan 8.150 nan 0.000 0.474 112 P HA 0.191 nan 4.420 nan 0.000 0.271 112 P C -0.198 177.052 177.300 -0.084 0.000 1.216 112 P CA 0.131 63.139 63.100 -0.154 0.000 0.776 112 P CB 1.022 32.494 31.700 -0.379 0.000 0.881 113 L N 3.377 124.557 121.223 -0.072 0.000 2.397 113 L HA 0.258 4.598 4.340 0.000 0.000 0.271 113 L C 1.047 177.982 176.870 0.108 0.000 1.148 113 L CA -0.687 54.157 54.840 0.006 0.000 0.825 113 L CB 0.209 42.223 42.059 -0.075 0.000 1.117 113 L HN 0.278 nan 8.230 nan 0.000 0.456 114 I N 4.644 125.327 120.570 0.188 0.000 2.436 114 I HA 0.119 4.289 4.170 0.000 0.000 0.289 114 I C 0.032 176.299 176.117 0.250 0.000 1.083 114 I CA 0.158 61.616 61.300 0.263 0.000 1.372 114 I CB 0.409 38.577 38.000 0.280 0.000 1.408 114 I HN 0.435 nan 8.210 nan 0.000 0.516 115 I N 4.915 125.630 120.570 0.242 0.000 3.264 115 I HA 0.745 4.915 4.170 0.000 0.000 0.315 115 I C -0.489 175.734 176.117 0.177 0.000 1.154 115 I CA -0.779 60.620 61.300 0.166 0.000 0.962 115 I CB 1.975 40.009 38.000 0.056 0.000 1.265 115 I HN 0.414 nan 8.210 nan 0.000 0.463 116 R N -0.033 120.547 120.500 0.134 0.000 2.781 116 R HA 0.412 4.752 4.340 0.000 0.000 0.268 116 R C -1.186 175.199 176.300 0.142 0.000 1.047 116 R CA -0.962 55.205 56.100 0.111 0.000 0.925 116 R CB 1.539 31.909 30.300 0.117 0.000 1.246 116 R HN 0.799 nan 8.270 nan 0.000 0.456 117 E N 0.359 120.664 120.200 0.174 0.000 2.230 117 E HA -0.156 4.194 4.350 0.000 0.000 0.206 117 E C -2.464 174.343 176.600 0.345 0.000 1.309 117 E CA 0.418 57.008 56.400 0.317 0.000 0.697 117 E CB -1.062 28.833 29.700 0.325 0.000 1.146 117 E HN 0.250 nan 8.360 nan 0.000 0.363 118 P HA 0.350 nan 4.420 nan 0.000 0.274 118 P C -0.243 177.121 177.300 0.108 0.000 1.246 118 P CA -0.092 63.144 63.100 0.226 0.000 0.795 118 P CB 0.470 32.388 31.700 0.363 0.000 1.006 119 F N -1.957 117.814 119.950 -0.298 0.000 2.746 119 F HA 0.581 5.109 4.527 0.000 0.000 0.311 119 F C -2.030 173.542 175.800 -0.380 0.000 1.135 119 F CA -1.209 56.162 58.000 -1.048 0.000 0.954 119 F CB 0.212 38.743 39.000 -0.781 0.000 1.276 119 F HN 0.032 nan 8.300 nan 0.000 0.440 120 I N 2.654 122.990 120.570 -0.390 0.000 2.441 120 I HA 0.834 5.004 4.170 0.000 0.000 0.295 120 I C -0.305 175.858 176.117 0.076 0.000 0.994 120 I CA -0.965 60.172 61.300 -0.272 0.000 1.144 120 I CB 1.905 39.364 38.000 -0.902 0.000 1.314 120 I HN 0.980 nan 8.210 nan 0.000 0.445 121 A N 4.968 128.000 122.820 0.353 0.000 2.414 121 A HA 0.828 5.148 4.320 0.000 0.000 0.306 121 A C -1.192 176.744 177.584 0.587 0.000 1.054 121 A CA -0.436 51.917 52.037 0.526 0.000 0.724 121 A CB 1.379 20.800 19.000 0.702 0.000 1.267 121 A HN 0.764 nan 8.150 nan 0.000 0.418 122 c N 0.693 119.561 118.600 0.447 0.000 2.614 122 c HA 0.932 5.502 4.570 0.000 0.000 0.320 122 c C 1.042 175.187 174.090 0.092 0.000 1.200 122 c CA -0.039 56.499 56.329 0.349 0.000 1.700 122 c CB 1.438 44.112 42.510 0.273 0.000 2.275 122 c HN 1.185 nan 8.230 nan 0.000 0.492 123 G N 1.173 109.937 108.800 -0.060 0.000 3.016 123 G HA2 0.598 4.558 3.960 0.000 0.000 0.270 123 G HA3 0.598 4.558 3.960 0.000 0.000 0.270 123 G C -2.129 172.611 174.900 -0.268 0.000 1.352 123 G CA -0.678 44.130 45.100 -0.487 0.000 1.060 123 G HN 0.410 nan 8.290 nan 0.000 0.538 124 P HA 0.005 nan 4.420 nan 0.000 0.220 124 P C 1.149 178.402 177.300 -0.078 0.000 1.148 124 P CA 1.433 64.451 63.100 -0.138 0.000 0.803 124 P CB 0.170 31.798 31.700 -0.119 0.000 0.782 125 K N -2.362 117.988 120.400 -0.083 0.000 2.391 125 K HA 0.271 4.591 4.320 0.000 0.000 0.197 125 K C 0.716 177.331 176.600 0.025 0.000 1.087 125 K CA -0.087 56.190 56.287 -0.017 0.000 1.012 125 K CB 0.919 33.414 32.500 -0.008 0.000 0.925 125 K HN -0.034 nan 8.250 nan 0.000 0.547 126 E N 0.510 120.746 120.200 0.059 0.000 2.331 126 E HA 0.315 4.665 4.350 0.000 0.000 0.275 126 E C -1.562 175.156 176.600 0.197 0.000 0.895 126 E CA -0.929 55.543 56.400 0.120 0.000 0.753 126 E CB 2.324 32.118 29.700 0.156 0.000 1.216 126 E HN 0.152 nan 8.360 nan 0.000 0.434 127 c N 3.699 122.384 118.600 0.142 0.000 2.281 127 c HA 0.457 5.027 4.570 0.000 0.000 0.325 127 c C -0.146 173.963 174.090 0.032 0.000 1.282 127 c CA -0.622 55.798 56.329 0.152 0.000 1.640 127 c CB 0.042 42.626 42.510 0.123 0.000 2.288 127 c HN 0.496 nan 8.230 nan 0.000 0.507 128 K N 1.916 122.304 120.400 -0.020 0.000 2.138 128 K HA 0.325 4.645 4.320 0.000 0.000 0.263 128 K C -0.376 175.955 176.600 -0.449 0.000 0.965 128 K CA -0.342 55.702 56.287 -0.404 0.000 0.868 128 K CB 1.200 33.147 32.500 -0.922 0.000 1.083 128 K HN 0.803 nan 8.250 nan 0.000 0.443 129 H N 3.706 122.409 119.070 -0.611 0.000 2.581 129 H HA 0.248 4.804 4.556 0.000 0.000 0.308 129 H C -1.138 173.795 175.328 -0.659 0.000 1.040 129 H CA -0.770 54.989 56.048 -0.481 0.000 1.231 129 H CB 0.362 29.953 29.762 -0.286 0.000 1.396 129 H HN 0.342 nan 8.280 nan 0.000 0.467 130 F N 3.048 122.683 119.950 -0.525 0.000 2.432 130 F HA 0.643 5.170 4.527 0.000 0.000 0.329 130 F C 0.260 175.657 175.800 -0.672 0.000 1.076 130 F CA -0.288 57.241 58.000 -0.784 0.000 1.018 130 F CB 1.898 40.017 39.000 -1.469 0.000 1.201 130 F HN 0.611 nan 8.300 nan 0.000 0.489 131 A N 1.714 124.388 122.820 -0.244 0.000 2.609 131 A HA 0.755 5.075 4.320 0.000 0.000 0.291 131 A C -1.843 175.737 177.584 -0.006 0.000 1.096 131 A CA -0.794 51.181 52.037 -0.103 0.000 0.684 131 A CB 1.234 20.130 19.000 -0.174 0.000 1.282 131 A HN 0.690 nan 8.150 nan 0.000 0.412 132 L N 1.687 122.948 121.223 0.063 0.000 2.255 132 L HA 0.447 4.787 4.340 0.000 0.000 0.289 132 L C 0.565 177.423 176.870 -0.020 0.000 1.046 132 L CA -0.293 54.572 54.840 0.043 0.000 0.816 132 L CB 1.305 43.419 42.059 0.093 0.000 1.197 132 L HN 0.779 nan 8.230 nan 0.000 0.427 133 T N 0.657 115.177 114.554 -0.057 0.000 2.922 133 T HA 0.192 4.542 4.350 0.000 0.000 0.285 133 T C 0.916 175.623 174.700 0.013 0.000 1.005 133 T CA -0.298 61.780 62.100 -0.037 0.000 1.061 133 T CB 0.590 69.367 68.868 -0.151 0.000 1.007 133 T HN 0.508 nan 8.240 nan 0.000 0.502 134 H N 2.944 122.121 119.070 0.179 0.000 2.526 134 H HA 0.068 4.624 4.556 0.000 0.000 0.274 134 H C -0.235 175.285 175.328 0.319 0.000 0.999 134 H CA 0.133 56.327 56.048 0.244 0.000 1.157 134 H CB -0.058 29.840 29.762 0.225 0.000 1.407 134 H HN 0.805 nan 8.280 nan 0.000 0.568 135 Y N -0.123 120.310 120.300 0.221 0.000 3.305 135 Y HA -0.215 4.335 4.550 0.000 0.000 0.209 135 Y C -0.169 175.810 175.900 0.132 0.000 1.354 135 Y CA 0.298 58.508 58.100 0.184 0.000 1.392 135 Y CB -1.395 37.136 38.460 0.118 0.000 1.446 135 Y HN 0.377 nan 8.280 nan 0.000 0.553 136 A N -0.157 122.846 122.820 0.306 0.000 2.587 136 A HA 1.013 5.333 4.320 0.000 0.000 0.293 136 A C -0.951 176.779 177.584 0.243 0.000 1.087 136 A CA -0.202 52.013 52.037 0.296 0.000 0.692 136 A CB 1.312 20.534 19.000 0.370 0.000 1.291 136 A HN 1.233 nan 8.150 nan 0.000 0.407 137 A N 0.120 123.077 122.820 0.229 0.000 2.430 137 A HA 0.808 5.128 4.320 0.000 0.000 0.300 137 A C -0.768 176.927 177.584 0.185 0.000 1.124 137 A CA -0.536 51.598 52.037 0.162 0.000 0.766 137 A CB 1.530 20.590 19.000 0.100 0.000 1.328 137 A HN 0.833 nan 8.150 nan 0.000 0.424 138 Q N 1.221 121.064 119.800 0.072 0.000 2.322 138 Q HA 0.469 4.809 4.340 0.000 0.000 0.265 138 Q C -2.627 173.354 176.000 -0.030 0.000 0.985 138 Q CA -2.115 53.666 55.803 -0.036 0.000 0.849 138 Q CB 2.045 30.484 28.738 -0.498 0.000 1.274 138 Q HN 0.527 nan 8.270 nan 0.000 0.449 139 P HA 0.385 nan 4.420 nan 0.000 0.281 139 P C -0.661 176.684 177.300 0.075 0.000 1.249 139 P CA 0.040 63.201 63.100 0.102 0.000 0.810 139 P CB 1.764 33.503 31.700 0.065 0.000 1.008 140 G N -0.131 108.658 108.800 -0.018 0.000 2.772 140 G HA2 0.535 4.495 3.960 0.000 0.000 0.284 140 G HA3 0.535 4.495 3.960 0.000 0.000 0.284 140 G C -0.329 174.237 174.900 -0.556 0.000 1.217 140 G CA -0.138 44.860 45.100 -0.171 0.000 0.831 140 G HN 0.490 nan 8.290 nan 0.000 0.523 141 G N -1.585 106.901 108.800 -0.524 0.000 3.815 141 G HA2 0.363 4.323 3.960 0.000 0.000 0.265 141 G HA3 0.363 4.323 3.960 0.000 0.000 0.265 141 G C -0.426 174.049 174.900 -0.707 0.000 1.026 141 G CA 0.101 44.794 45.100 -0.678 0.000 0.868 141 G HN 0.338 nan 8.290 nan 0.000 0.476 142 Y N 0.540 120.737 120.300 -0.172 0.000 2.669 142 Y HA 0.351 4.901 4.550 0.000 0.000 0.302 142 Y C 1.140 177.136 175.900 0.160 0.000 1.000 142 Y CA -1.237 56.870 58.100 0.011 0.000 1.222 142 Y CB 0.097 38.599 38.460 0.070 0.000 1.209 142 Y HN 0.086 nan 8.280 nan 0.000 0.571 143 Y N -0.487 119.906 120.300 0.155 0.000 2.333 143 Y HA -0.178 4.372 4.550 0.000 0.000 0.290 143 Y C 1.205 177.160 175.900 0.091 0.000 1.144 143 Y CA 0.019 58.207 58.100 0.148 0.000 1.228 143 Y CB -0.613 37.944 38.460 0.163 0.000 0.985 143 Y HN 0.242 nan 8.280 nan 0.000 0.542 144 N N 0.400 119.236 118.700 0.227 0.000 2.438 144 N HA 0.268 5.008 4.740 0.000 0.000 0.267 144 N C 0.949 176.519 175.510 0.100 0.000 1.222 144 N CA 1.274 54.401 53.050 0.130 0.000 0.930 144 N CB 0.267 38.809 38.487 0.092 0.000 1.083 144 N HN 0.484 nan 8.380 nan 0.000 0.476 145 G N 1.866 110.687 108.800 0.035 0.000 2.176 145 G HA2 -0.285 3.675 3.960 0.000 0.000 0.232 145 G HA3 -0.285 3.675 3.960 0.000 0.000 0.232 145 G C 0.817 175.626 174.900 -0.152 0.000 0.986 145 G CA 0.519 45.619 45.100 -0.001 0.000 0.643 145 G HN 0.737 nan 8.290 nan 0.000 0.522 146 T N -2.269 112.137 114.554 -0.248 0.000 3.113 146 T HA 0.263 4.613 4.350 0.000 0.000 0.256 146 T C 1.842 176.273 174.700 -0.448 0.000 1.131 146 T CA 1.027 62.705 62.100 -0.704 0.000 1.074 146 T CB 0.063 68.795 68.868 -0.227 0.000 0.944 146 T HN 0.341 nan 8.240 nan 0.000 0.516 147 R N 0.731 121.065 120.500 -0.277 0.000 2.254 147 R HA 0.259 4.599 4.340 0.000 0.000 0.195 147 R C 1.618 177.818 176.300 -0.166 0.000 0.957 147 R CA 0.258 56.131 56.100 -0.378 0.000 1.024 147 R CB -0.148 29.921 30.300 -0.386 0.000 0.952 147 R HN 0.523 nan 8.270 nan 0.000 0.484 148 G N 0.188 108.949 108.800 -0.065 0.000 2.583 148 G HA2 -0.058 3.902 3.960 0.000 0.000 0.275 148 G HA3 -0.058 3.902 3.960 0.000 0.000 0.275 148 G C -0.058 174.933 174.900 0.152 0.000 1.342 148 G CA -0.178 44.943 45.100 0.034 0.000 1.030 148 G HN 0.046 nan 8.290 nan 0.000 0.520 149 D N -1.108 119.356 120.400 0.106 0.000 3.195 149 D HA 0.082 4.722 4.640 0.000 0.000 0.245 149 D C 0.711 177.033 176.300 0.036 0.000 1.462 149 D CA 0.211 54.276 54.000 0.109 0.000 1.259 149 D CB 0.463 41.289 40.800 0.043 0.000 1.199 149 D HN 0.258 nan 8.370 nan 0.000 0.345 150 R N 1.750 122.132 120.500 -0.197 0.000 2.230 150 R HA 0.404 4.744 4.340 0.000 0.000 0.337 150 R C -0.470 175.732 176.300 -0.164 0.000 1.063 150 R CA -0.321 55.486 56.100 -0.487 0.000 0.935 150 R CB 0.389 29.848 30.300 -1.402 0.000 1.121 150 R HN 0.228 nan 8.270 nan 0.000 0.486 151 N N -0.317 118.446 118.700 0.105 0.000 2.509 151 N HA 0.208 4.948 4.740 0.000 0.000 0.280 151 N C -0.144 175.528 175.510 0.269 0.000 1.306 151 N CA -1.171 51.979 53.050 0.167 0.000 0.782 151 N CB 1.186 39.778 38.487 0.176 0.000 1.493 151 N HN 0.074 nan 8.380 nan 0.000 0.498 152 K N -0.397 120.121 120.400 0.198 0.000 2.515 152 K HA 0.122 4.442 4.320 0.000 0.000 0.196 152 K C 0.642 177.348 176.600 0.176 0.000 1.038 152 K CA 0.832 57.223 56.287 0.174 0.000 0.967 152 K CB -0.352 32.215 32.500 0.110 0.000 0.780 152 K HN 0.479 nan 8.250 nan 0.000 0.483 153 L N -0.417 120.932 121.223 0.209 0.000 2.556 153 L HA 0.116 4.456 4.340 0.000 0.000 0.226 153 L C 0.751 177.922 176.870 0.502 0.000 1.089 153 L CA -0.352 54.639 54.840 0.253 0.000 0.864 153 L CB 0.228 42.373 42.059 0.144 0.000 1.067 153 L HN -0.050 nan 8.230 nan 0.000 0.477 154 R N 0.233 120.955 120.500 0.369 0.000 2.583 154 R HA 0.045 4.385 4.340 0.000 0.000 0.274 154 R C -0.984 175.512 176.300 0.327 0.000 0.998 154 R CA 0.707 56.985 56.100 0.298 0.000 1.081 154 R CB 0.029 30.452 30.300 0.206 0.000 0.940 154 R HN 0.059 nan 8.270 nan 0.000 0.413 155 H N 1.649 120.798 119.070 0.131 0.000 2.930 155 H HA 0.325 4.881 4.556 0.000 0.000 0.371 155 H C -1.309 174.013 175.328 -0.010 0.000 1.169 155 H CA -0.814 55.294 56.048 0.100 0.000 1.157 155 H CB 1.359 31.227 29.762 0.176 0.000 1.789 155 H HN 0.390 nan 8.280 nan 0.000 0.547 156 L N 3.997 125.277 121.223 0.094 0.000 2.313 156 L HA 0.398 4.739 4.340 0.000 0.000 0.282 156 L C -0.850 176.048 176.870 0.046 0.000 1.092 156 L CA -0.098 54.794 54.840 0.086 0.000 0.831 156 L CB -0.517 41.610 42.059 0.114 0.000 1.159 156 L HN 0.582 nan 8.230 nan 0.000 0.442 157 I N 2.181 122.710 120.570 -0.069 0.000 3.002 157 I HA 0.952 5.122 4.170 0.000 0.000 0.310 157 I C -0.355 175.684 176.117 -0.131 0.000 1.087 157 I CA -0.436 60.713 61.300 -0.251 0.000 1.017 157 I CB 2.189 39.796 38.000 -0.656 0.000 1.226 157 I HN 0.615 nan 8.210 nan 0.000 0.443 158 S N 2.366 117.915 115.700 -0.251 0.000 2.579 158 S HA 0.940 5.410 4.470 0.000 0.000 0.272 158 S C -0.838 173.522 174.600 -0.401 0.000 1.141 158 S CA -0.196 57.736 58.200 -0.446 0.000 0.843 158 S CB 1.616 64.418 63.200 -0.663 0.000 1.122 158 S HN 1.880 nan 8.310 nan 0.000 0.468 159 V N -0.992 118.668 119.914 -0.423 0.000 3.114 159 V HA 0.690 4.810 4.120 0.000 0.000 0.308 159 V C -0.435 175.496 176.094 -0.273 0.000 1.168 159 V CA -1.265 60.861 62.300 -0.290 0.000 1.015 159 V CB 1.543 33.236 31.823 -0.215 0.000 1.050 159 V HN 1.255 nan 8.190 nan 0.000 0.433 160 K N 1.877 122.166 120.400 -0.186 0.000 2.451 160 K HA 0.267 4.587 4.320 0.000 0.000 0.280 160 K C -0.274 176.271 176.600 -0.091 0.000 1.020 160 K CA -0.494 55.711 56.287 -0.136 0.000 1.008 160 K CB 0.787 33.236 32.500 -0.085 0.000 0.917 160 K HN 0.800 nan 8.250 nan 0.000 0.478 161 L N 4.663 125.842 121.223 -0.074 0.000 2.540 161 L HA 0.091 4.431 4.340 0.000 0.000 0.276 161 L C 1.057 177.915 176.870 -0.020 0.000 1.212 161 L CA 2.201 57.016 54.840 -0.042 0.000 0.893 161 L CB 0.298 42.326 42.059 -0.052 0.000 1.138 161 L HN 1.002 nan 8.230 nan 0.000 0.491 162 G N 2.517 111.314 108.800 -0.005 0.000 2.213 162 G HA2 -0.186 3.774 3.960 0.000 0.000 0.226 162 G HA3 -0.186 3.774 3.960 0.000 0.000 0.226 162 G C 0.224 175.127 174.900 0.004 0.000 0.992 162 G CA -0.042 45.060 45.100 0.003 0.000 0.632 162 G HN 0.562 nan 8.290 nan 0.000 0.511 163 K N 0.843 121.240 120.400 -0.006 0.000 2.138 163 K HA 0.579 4.900 4.320 0.000 0.000 0.263 163 K C 0.455 177.052 176.600 -0.005 0.000 0.965 163 K CA -0.936 55.336 56.287 -0.025 0.000 0.868 163 K CB 1.590 34.054 32.500 -0.060 0.000 1.083 163 K HN 0.120 nan 8.250 nan 0.000 0.443 164 I N 4.683 125.242 120.570 -0.018 0.000 2.517 164 I HA 0.055 4.225 4.170 0.000 0.000 0.285 164 I C -1.883 174.194 176.117 -0.067 0.000 1.106 164 I CA -2.508 58.789 61.300 -0.004 0.000 1.402 164 I CB 0.188 38.185 38.000 -0.005 0.000 1.399 164 I HN 0.144 nan 8.210 nan 0.000 0.535 165 P HA 0.132 nan 4.420 nan 0.000 0.268 165 P C -0.137 177.077 177.300 -0.144 0.000 1.541 165 P CA -0.127 62.876 63.100 -0.163 0.000 1.093 165 P CB -0.166 31.381 31.700 -0.255 0.000 1.551 166 T N -1.503 112.981 114.554 -0.118 0.000 2.889 166 T HA 0.293 4.643 4.350 0.000 0.000 0.278 166 T C 1.408 176.070 174.700 -0.063 0.000 0.995 166 T CA -0.697 61.348 62.100 -0.092 0.000 0.966 166 T CB 0.298 69.112 68.868 -0.089 0.000 1.237 166 T HN -0.079 nan 8.240 nan 0.000 0.591 167 V N 1.059 120.957 119.914 -0.026 0.000 2.287 167 V HA -0.149 3.972 4.120 0.000 0.000 0.248 167 V C 2.741 178.846 176.094 0.018 0.000 1.053 167 V CA 2.085 64.400 62.300 0.024 0.000 1.027 167 V CB -0.937 30.895 31.823 0.014 0.000 0.646 167 V HN 0.898 nan 8.190 nan 0.000 0.447 168 E N -0.365 119.819 120.200 -0.026 0.000 2.170 168 E HA -0.118 4.232 4.350 0.000 0.000 0.191 168 E C 2.059 178.628 176.600 -0.052 0.000 0.981 168 E CA 0.703 57.079 56.400 -0.040 0.000 0.830 168 E CB -0.167 29.503 29.700 -0.051 0.000 0.775 168 E HN 0.517 nan 8.360 nan 0.000 0.470 169 N N 0.853 119.511 118.700 -0.069 0.000 2.142 169 N HA -0.043 4.697 4.740 0.000 0.000 0.186 169 N C 0.543 175.988 175.510 -0.108 0.000 1.023 169 N CA 0.487 53.483 53.050 -0.090 0.000 0.852 169 N CB -0.084 38.342 38.487 -0.102 0.000 0.998 169 N HN -0.086 nan 8.380 nan 0.000 0.424 170 S N 0.434 116.066 115.700 -0.114 0.000 2.576 170 S HA 0.179 4.649 4.470 0.000 0.000 0.272 170 S C 0.378 174.910 174.600 -0.114 0.000 1.352 170 S CA -0.327 57.769 58.200 -0.173 0.000 1.021 170 S CB 1.081 64.134 63.200 -0.244 0.000 0.887 170 S HN 0.214 nan 8.310 nan 0.000 0.542 171 I N 1.509 121.944 120.570 -0.224 0.000 2.474 171 I HA 0.467 4.637 4.170 0.000 0.000 0.294 171 I C -1.416 174.517 176.117 -0.306 0.000 1.005 171 I CA -1.015 60.156 61.300 -0.214 0.000 1.113 171 I CB 0.777 38.563 38.000 -0.356 0.000 1.289 171 I HN 0.490 nan 8.210 nan 0.000 0.436 172 F N 6.799 126.532 119.950 -0.362 0.000 2.421 172 F HA 0.301 4.828 4.527 0.000 0.000 0.358 172 F C 1.328 176.975 175.800 -0.256 0.000 1.115 172 F CA -0.367 57.483 58.000 -0.249 0.000 1.160 172 F CB 0.580 39.471 39.000 -0.180 0.000 1.123 172 F HN 0.567 nan 8.300 nan 0.000 0.508 173 H N 3.764 122.849 119.070 0.026 0.000 2.329 173 H HA 0.172 4.728 4.556 0.000 0.000 0.306 173 H C 0.504 175.876 175.328 0.073 0.000 1.062 173 H CA 1.300 57.282 56.048 -0.109 0.000 1.364 173 H CB 0.482 30.042 29.762 -0.337 0.000 1.409 173 H HN 0.572 nan 8.280 nan 0.000 0.519 174 M N -1.484 118.282 119.600 0.278 0.000 2.790 174 M HA 0.577 5.057 4.480 0.000 0.000 0.272 174 M C -1.637 174.585 176.300 -0.129 0.000 1.168 174 M CA -0.967 54.464 55.300 0.219 0.000 0.829 174 M CB 2.253 35.008 32.600 0.258 0.000 1.675 174 M HN -0.074 nan 8.290 nan 0.000 0.505 175 A N 1.645 124.219 122.820 -0.411 0.000 2.488 175 A HA 0.739 5.060 4.320 0.000 0.000 0.249 175 A C -0.042 177.325 177.584 -0.361 0.000 1.083 175 A CA 0.423 51.990 52.037 -0.782 0.000 0.768 175 A CB -0.514 18.226 19.000 -0.434 0.000 1.017 175 A HN 1.702 nan 8.150 nan 0.000 0.496 176 A N 2.776 125.426 122.820 -0.284 0.000 2.555 176 A HA 0.589 4.909 4.320 0.000 0.000 0.297 176 A C -0.088 177.446 177.584 -0.083 0.000 1.060 176 A CA -0.393 51.501 52.037 -0.239 0.000 0.710 176 A CB 0.595 19.513 19.000 -0.136 0.000 1.282 176 A HN 1.451 nan 8.150 nan 0.000 0.399 177 W N 1.330 122.636 121.300 0.010 0.000 3.132 177 W HA 0.517 5.177 4.660 -0.000 0.000 0.364 177 W C 0.029 176.573 176.519 0.043 0.000 1.129 177 W CA 0.315 57.672 57.345 0.021 0.000 1.815 177 W CB 0.115 29.592 29.460 0.028 0.000 1.099 177 W HN 0.782 nan 8.180 nan 0.000 0.605 178 S N 0.413 116.192 115.700 0.131 0.000 2.543 178 S HA 0.734 5.205 4.470 0.000 0.000 0.271 178 S C -0.621 173.990 174.600 0.019 0.000 1.148 178 S CA -0.055 58.236 58.200 0.152 0.000 0.914 178 S CB 1.521 64.844 63.200 0.205 0.000 1.096 178 S HN 0.281 nan 8.310 nan 0.000 0.471 179 G N 1.092 109.917 108.800 0.041 0.000 2.695 179 G HA2 0.774 4.734 3.960 0.000 0.000 0.290 179 G HA3 0.774 4.734 3.960 0.000 0.000 0.290 179 G C -1.243 173.562 174.900 -0.158 0.000 1.410 179 G CA -0.389 44.717 45.100 0.009 0.000 0.844 179 G HN 0.995 nan 8.290 nan 0.000 0.478 180 S N -1.758 113.856 115.700 -0.144 0.000 2.611 180 S HA 0.915 5.385 4.470 0.000 0.000 0.268 180 S C -1.120 173.403 174.600 -0.128 0.000 1.156 180 S CA 0.406 58.397 58.200 -0.348 0.000 0.817 180 S CB 1.459 64.487 63.200 -0.285 0.000 1.122 180 S HN 2.358 nan 8.310 nan 0.000 0.466 181 A N 0.427 123.170 122.820 -0.128 0.000 2.601 181 A HA 0.844 5.164 4.320 0.000 0.000 0.291 181 A C -0.990 176.612 177.584 0.030 0.000 1.075 181 A CA -0.172 51.776 52.037 -0.149 0.000 0.671 181 A CB 0.509 19.134 19.000 -0.625 0.000 1.277 181 A HN 2.219 nan 8.150 nan 0.000 0.417 182 c N -0.798 117.851 118.600 0.081 0.000 3.302 182 c HA 0.794 5.364 4.570 0.000 0.000 0.347 182 c C -0.769 173.236 174.090 -0.142 0.000 1.218 182 c CA -0.769 55.606 56.329 0.077 0.000 1.234 182 c CB 0.367 42.899 42.510 0.036 0.000 1.551 182 c HN 1.306 nan 8.230 nan 0.000 0.501 183 H N 0.716 119.494 119.070 -0.485 0.000 2.463 183 H HA 0.566 5.122 4.556 0.000 0.000 0.332 183 H C 0.452 175.612 175.328 -0.279 0.000 1.127 183 H CA 0.340 55.959 56.048 -0.716 0.000 1.238 183 H CB 1.409 30.469 29.762 -1.169 0.000 1.478 183 H HN 0.839 nan 8.280 nan 0.000 0.499 184 D N 2.177 122.417 120.400 -0.267 0.000 2.402 184 D HA 0.172 4.812 4.640 0.000 0.000 0.216 184 D C 1.459 177.900 176.300 0.235 0.000 1.128 184 D CA 0.480 54.510 54.000 0.049 0.000 0.833 184 D CB 0.474 41.349 40.800 0.124 0.000 0.971 184 D HN 0.843 nan 8.370 nan 0.000 0.503 185 G N 0.962 109.943 108.800 0.301 0.000 2.399 185 G HA2 -0.348 3.612 3.960 0.000 0.000 0.216 185 G HA3 -0.348 3.612 3.960 0.000 0.000 0.216 185 G C 1.216 176.212 174.900 0.159 0.000 1.096 185 G CA 0.284 45.525 45.100 0.236 0.000 0.650 185 G HN 0.394 nan 8.290 nan 0.000 0.512 186 K N 0.171 120.557 120.400 -0.022 0.000 2.287 186 K HA 0.426 4.746 4.320 0.000 0.000 0.199 186 K C 0.709 177.164 176.600 -0.241 0.000 1.061 186 K CA 1.040 57.251 56.287 -0.125 0.000 0.976 186 K CB 0.693 33.041 32.500 -0.254 0.000 0.898 186 K HN 0.377 nan 8.250 nan 0.000 0.492 187 E N -0.852 119.006 120.200 -0.570 0.000 2.423 187 E HA 0.182 4.532 4.350 0.000 0.000 0.280 187 E C -1.924 174.101 176.600 -0.959 0.000 1.030 187 E CA -0.719 55.248 56.400 -0.723 0.000 0.812 187 E CB 0.615 29.860 29.700 -0.757 0.000 1.313 187 E HN -0.006 nan 8.360 nan 0.000 0.456 188 W N 1.509 122.433 121.300 -0.626 0.000 2.287 188 W HA 0.406 5.066 4.660 0.000 0.000 0.313 188 W C -0.093 176.050 176.519 -0.625 0.000 1.267 188 W CA -0.064 56.930 57.345 -0.584 0.000 1.201 188 W CB 1.532 30.630 29.460 -0.603 0.000 1.196 188 W HN 0.201 nan 8.180 nan 0.000 0.536 189 T N 3.964 118.389 114.554 -0.215 0.000 2.795 189 T HA 0.373 4.723 4.350 0.000 0.000 0.282 189 T C -1.153 173.375 174.700 -0.285 0.000 0.980 189 T CA -0.430 61.621 62.100 -0.082 0.000 1.012 189 T CB 0.344 69.246 68.868 0.055 0.000 0.936 189 T HN 0.068 nan 8.240 nan 0.000 0.457 190 Y N 2.101 122.428 120.300 0.044 0.000 2.341 190 Y HA 0.641 5.191 4.550 0.000 0.000 0.338 190 Y C -0.170 175.699 175.900 -0.051 0.000 0.965 190 Y CA -1.261 56.798 58.100 -0.069 0.000 1.108 190 Y CB 0.917 39.286 38.460 -0.151 0.000 1.180 190 Y HN 0.450 nan 8.280 nan 0.000 0.458 191 I N 2.504 123.113 120.570 0.066 0.000 2.433 191 I HA 0.734 4.904 4.170 0.000 0.000 0.292 191 I C 0.152 176.268 176.117 -0.002 0.000 1.001 191 I CA -0.267 61.041 61.300 0.013 0.000 1.119 191 I CB 2.071 40.046 38.000 -0.043 0.000 1.289 191 I HN 0.784 nan 8.210 nan 0.000 0.438 192 G N 5.189 113.974 108.800 -0.025 0.000 2.733 192 G HA2 0.587 4.547 3.960 0.000 0.000 0.289 192 G HA3 0.587 4.547 3.960 0.000 0.000 0.289 192 G C -1.540 173.247 174.900 -0.188 0.000 1.473 192 G CA -0.418 44.632 45.100 -0.084 0.000 1.123 192 G HN 0.309 nan 8.290 nan 0.000 0.544 193 V N 3.586 123.310 119.914 -0.317 0.000 2.407 193 V HA 0.588 4.708 4.120 0.000 0.000 0.278 193 V C -0.314 175.140 176.094 -1.066 0.000 1.037 193 V CA -0.387 61.588 62.300 -0.542 0.000 0.900 193 V CB 1.268 32.775 31.823 -0.527 0.000 0.983 193 V HN 0.967 nan 8.190 nan 0.000 0.459 194 D N 2.866 122.713 120.400 -0.921 0.000 2.837 194 D HA 0.805 5.445 4.640 0.000 0.000 0.294 194 D C 0.005 176.106 176.300 -0.332 0.000 1.158 194 D CA -0.007 53.328 54.000 -1.109 0.000 1.073 194 D CB 1.656 42.117 40.800 -0.565 0.000 1.419 194 D HN 1.104 nan 8.370 nan 0.000 0.584 195 G N -0.887 107.994 108.800 0.135 0.000 2.479 195 G HA2 0.167 4.127 3.960 0.000 0.000 0.686 195 G HA3 0.167 4.127 3.960 0.000 0.000 0.686 195 G C -2.946 172.184 174.900 0.383 0.000 1.295 195 G CA -0.508 44.729 45.100 0.228 0.000 0.922 195 G HN 0.651 nan 8.290 nan 0.000 0.582 196 P HA 0.229 nan 4.420 nan 0.000 0.271 196 P C 0.723 178.132 177.300 0.182 0.000 1.233 196 P CA 0.071 63.273 63.100 0.171 0.000 0.789 196 P CB 0.804 32.566 31.700 0.104 0.000 0.951 197 E N 0.698 120.943 120.200 0.076 0.000 2.110 197 E HA -0.199 4.151 4.350 0.000 0.000 0.193 197 E C 1.397 178.029 176.600 0.053 0.000 0.988 197 E CA 1.653 58.065 56.400 0.020 0.000 0.804 197 E CB -0.289 29.378 29.700 -0.056 0.000 0.745 197 E HN 0.656 nan 8.360 nan 0.000 0.458 198 N N -0.630 118.100 118.700 0.050 0.000 2.336 198 N HA -0.041 4.699 4.740 0.000 0.000 0.189 198 N C 0.569 176.110 175.510 0.052 0.000 1.113 198 N CA 0.123 53.195 53.050 0.037 0.000 0.858 198 N CB 0.440 38.942 38.487 0.024 0.000 0.970 198 N HN -0.116 nan 8.380 nan 0.000 0.471 199 N N 0.157 118.909 118.700 0.086 0.000 2.542 199 N HA 0.172 4.912 4.740 0.000 0.000 0.253 199 N C -0.910 174.679 175.510 0.132 0.000 1.461 199 N CA -0.141 52.967 53.050 0.096 0.000 1.115 199 N CB 0.405 38.939 38.487 0.078 0.000 1.439 199 N HN 0.360 nan 8.380 nan 0.000 0.533 200 A N 0.387 123.313 122.820 0.175 0.000 2.407 200 A HA 0.480 4.800 4.320 0.000 0.000 0.257 200 A C -0.149 177.484 177.584 0.082 0.000 1.131 200 A CA 0.216 52.375 52.037 0.203 0.000 0.803 200 A CB 0.234 19.465 19.000 0.385 0.000 1.083 200 A HN 0.479 nan 8.150 nan 0.000 0.512 201 L N -0.637 120.568 121.223 -0.029 0.000 2.562 201 L HA 0.561 4.901 4.340 0.000 0.000 0.266 201 L C -1.038 175.747 176.870 -0.142 0.000 0.949 201 L CA -0.275 54.513 54.840 -0.086 0.000 0.879 201 L CB 1.701 43.704 42.059 -0.094 0.000 1.278 201 L HN 0.737 nan 8.230 nan 0.000 0.404 202 L N 4.984 126.159 121.223 -0.080 0.000 2.305 202 L HA 0.551 4.891 4.340 0.000 0.000 0.281 202 L C -0.779 176.057 176.870 -0.056 0.000 1.085 202 L CA -0.006 54.793 54.840 -0.069 0.000 0.813 202 L CB 0.457 42.523 42.059 0.012 0.000 1.157 202 L HN 0.653 nan 8.230 nan 0.000 0.436 203 K N 6.191 126.561 120.400 -0.051 0.000 2.259 203 K HA 0.605 4.925 4.320 0.000 0.000 0.252 203 K C -1.327 175.301 176.600 0.047 0.000 0.936 203 K CA -0.650 55.642 56.287 0.009 0.000 0.810 203 K CB 2.470 34.988 32.500 0.030 0.000 1.143 203 K HN 0.494 nan 8.250 nan 0.000 0.427 204 I N 1.960 122.579 120.570 0.082 0.000 2.465 204 I HA 0.318 4.488 4.170 0.000 0.000 0.291 204 I C -0.614 175.574 176.117 0.118 0.000 1.014 204 I CA -0.686 60.664 61.300 0.083 0.000 1.093 204 I CB 1.884 39.910 38.000 0.043 0.000 1.267 204 I HN 0.407 nan 8.210 nan 0.000 0.431 205 K N 5.665 126.132 120.400 0.112 0.000 2.376 205 K HA 0.378 4.698 4.320 0.000 0.000 0.257 205 K C -1.901 174.837 176.600 0.231 0.000 0.939 205 K CA -0.640 55.669 56.287 0.036 0.000 0.809 205 K CB 1.574 33.960 32.500 -0.190 0.000 1.121 205 K HN 0.508 nan 8.250 nan 0.000 0.425 206 Y N 4.614 124.938 120.300 0.041 0.000 2.417 206 Y HA 0.317 4.867 4.550 0.000 0.000 0.336 206 Y C 0.715 176.682 175.900 0.112 0.000 0.961 206 Y CA 0.781 58.916 58.100 0.059 0.000 1.215 206 Y CB 0.959 39.434 38.460 0.025 0.000 1.120 206 Y HN 1.026 nan 8.280 nan 0.000 0.499 207 G N 4.930 113.715 108.800 -0.025 0.000 2.646 207 G HA2 -0.374 3.586 3.960 0.000 0.000 0.324 207 G HA3 -0.374 3.586 3.960 0.000 0.000 0.324 207 G C 1.022 176.026 174.900 0.173 0.000 1.195 207 G CA 0.927 46.094 45.100 0.112 0.000 0.976 207 G HN 0.523 nan 8.290 nan 0.000 0.546 208 E N 1.445 121.684 120.200 0.066 0.000 2.276 208 E HA 0.418 4.768 4.350 0.000 0.000 0.193 208 E C 1.603 178.174 176.600 -0.047 0.000 0.983 208 E CA 0.786 57.195 56.400 0.015 0.000 0.861 208 E CB 0.022 29.746 29.700 0.040 0.000 0.817 208 E HN 0.884 nan 8.360 nan 0.000 0.485 209 A N 1.008 123.835 122.820 0.013 0.000 2.363 209 A HA 0.330 4.650 4.320 0.000 0.000 0.270 209 A C -0.849 176.710 177.584 -0.042 0.000 1.121 209 A CA -0.289 51.776 52.037 0.048 0.000 0.800 209 A CB -0.153 18.924 19.000 0.128 0.000 1.052 209 A HN 0.011 nan 8.150 nan 0.000 0.493 210 Y N 1.778 122.146 120.300 0.113 0.000 2.436 210 Y HA 0.257 4.807 4.550 0.000 0.000 0.343 210 Y C 1.712 177.661 175.900 0.082 0.000 1.008 210 Y CA 0.666 58.823 58.100 0.096 0.000 1.241 210 Y CB 0.997 39.496 38.460 0.065 0.000 1.153 210 Y HN 0.803 nan 8.280 nan 0.000 0.521 211 T N -2.350 112.310 114.554 0.177 0.000 2.978 211 T HA 0.212 4.562 4.350 0.000 0.000 0.248 211 T C 0.037 174.782 174.700 0.075 0.000 1.018 211 T CA 0.181 62.347 62.100 0.109 0.000 1.026 211 T CB 0.549 69.459 68.868 0.070 0.000 1.032 211 T HN 0.483 nan 8.240 nan 0.000 0.485 212 D N 0.279 120.726 120.400 0.078 0.000 2.710 212 D HA 0.471 5.111 4.640 0.000 0.000 0.276 212 D C -1.443 174.882 176.300 0.043 0.000 1.267 212 D CA -0.027 54.002 54.000 0.050 0.000 0.772 212 D CB 2.089 42.905 40.800 0.027 0.000 1.299 212 D HN 0.367 nan 8.370 nan 0.000 0.421 213 T N -1.833 112.731 114.554 0.017 0.000 2.843 213 T HA 0.665 5.015 4.350 0.000 0.000 0.302 213 T C -1.681 173.014 174.700 -0.008 0.000 1.232 213 T CA -0.655 61.425 62.100 -0.033 0.000 1.009 213 T CB 1.590 70.368 68.868 -0.149 0.000 1.254 213 T HN 0.341 nan 8.240 nan 0.000 0.504 214 Y N 0.635 120.825 120.300 -0.183 0.000 2.492 214 Y HA 0.557 5.107 4.550 0.000 0.000 0.346 214 Y C -0.492 175.315 175.900 -0.155 0.000 0.997 214 Y CA -0.796 57.244 58.100 -0.101 0.000 1.025 214 Y CB 1.759 40.208 38.460 -0.018 0.000 1.263 214 Y HN 0.844 nan 8.280 nan 0.000 0.454 215 H N 2.196 121.082 119.070 -0.307 0.000 2.502 215 H HA 0.224 4.780 4.556 0.000 0.000 0.338 215 H C -0.285 175.056 175.328 0.022 0.000 1.155 215 H CA -0.523 55.458 56.048 -0.112 0.000 1.237 215 H CB 2.132 31.806 29.762 -0.147 0.000 1.534 215 H HN 0.614 nan 8.280 nan 0.000 0.523 216 S N 1.516 117.329 115.700 0.189 0.000 2.563 216 S HA -0.083 4.387 4.470 0.000 0.000 0.294 216 S C 0.638 175.324 174.600 0.143 0.000 1.279 216 S CA 0.106 58.379 58.200 0.122 0.000 1.069 216 S CB -0.173 63.070 63.200 0.072 0.000 0.828 216 S HN 0.643 nan 8.310 nan 0.000 0.497 217 Y N 2.490 122.859 120.300 0.115 0.000 2.430 217 Y HA 0.646 5.196 4.550 -0.000 0.000 0.254 217 Y C 1.220 177.164 175.900 0.072 0.000 1.088 217 Y CA 0.071 58.225 58.100 0.091 0.000 1.267 217 Y CB -0.216 38.333 38.460 0.148 0.000 1.204 217 Y HN 0.591 nan 8.280 nan 0.000 0.515 218 A N 0.543 123.175 122.820 -0.314 0.000 2.535 218 A HA 0.252 4.572 4.320 0.000 0.000 0.273 218 A C 0.353 177.881 177.584 -0.094 0.000 1.267 218 A CA -0.149 51.803 52.037 -0.141 0.000 0.940 218 A CB -1.140 17.748 19.000 -0.186 0.000 1.101 218 A HN 0.529 nan 8.150 nan 0.000 0.521 219 N N 0.580 119.238 118.700 -0.068 0.000 2.677 219 N HA -0.208 4.532 4.740 0.000 0.000 0.249 219 N C -0.311 175.185 175.510 -0.024 0.000 1.073 219 N CA 1.111 54.147 53.050 -0.023 0.000 0.737 219 N CB -0.817 37.671 38.487 0.002 0.000 0.999 219 N HN 0.480 nan 8.380 nan 0.000 0.543 220 N N 0.704 119.374 118.700 -0.050 0.000 2.707 220 N HA 0.292 5.032 4.740 0.000 0.000 0.249 220 N C -0.963 174.531 175.510 -0.027 0.000 1.299 220 N CA -0.479 52.552 53.050 -0.032 0.000 0.769 220 N CB 0.159 38.627 38.487 -0.032 0.000 1.236 220 N HN 0.254 nan 8.380 nan 0.000 0.524 221 I N 0.960 121.541 120.570 0.019 0.000 7.322 221 I HA -0.320 3.850 4.170 0.000 0.000 0.126 221 I C -0.215 175.978 176.117 0.126 0.000 1.835 221 I CA -0.015 61.333 61.300 0.081 0.000 2.047 221 I CB -0.607 37.382 38.000 -0.019 0.000 3.627 221 I HN 0.368 nan 8.210 nan 0.000 0.172 222 L N 5.804 127.125 121.223 0.163 0.000 2.534 222 L HA 0.273 4.613 4.340 0.000 0.000 0.271 222 L C 0.706 177.703 176.870 0.212 0.000 1.178 222 L CA 1.050 55.957 54.840 0.112 0.000 0.907 222 L CB 0.237 42.355 42.059 0.099 0.000 1.164 222 L HN 0.334 nan 8.230 nan 0.000 0.482 223 R N 2.551 123.133 120.500 0.136 0.000 2.854 223 R HA 0.712 5.052 4.340 0.000 0.000 0.271 223 R C -0.403 175.927 176.300 0.051 0.000 0.996 223 R CA -0.455 55.735 56.100 0.150 0.000 0.961 223 R CB 2.059 32.438 30.300 0.132 0.000 1.182 223 R HN 0.733 nan 8.270 nan 0.000 0.479 224 T N -1.019 113.552 114.554 0.029 0.000 2.724 224 T HA 0.152 4.502 4.350 0.000 0.000 0.274 224 T C 0.570 175.235 174.700 -0.059 0.000 0.984 224 T CA -0.426 61.647 62.100 -0.045 0.000 1.024 224 T CB 1.437 70.257 68.868 -0.081 0.000 1.320 224 T HN 0.580 nan 8.240 nan 0.000 0.555 225 Q N -0.187 119.540 119.800 -0.121 0.000 2.234 225 Q HA -0.078 4.262 4.340 0.000 0.000 0.206 225 Q C 0.223 176.139 176.000 -0.140 0.000 0.980 225 Q CA 1.422 57.145 55.803 -0.133 0.000 0.869 225 Q CB -0.080 28.560 28.738 -0.164 0.000 0.912 225 Q HN 0.686 nan 8.270 nan 0.000 0.436 226 E N -0.988 119.104 120.200 -0.180 0.000 3.370 226 E HA -0.197 4.154 4.350 0.000 0.000 0.291 226 E C -0.956 175.355 176.600 -0.482 0.000 0.916 226 E CA 1.055 57.349 56.400 -0.175 0.000 0.981 226 E CB -1.250 28.517 29.700 0.112 0.000 1.498 226 E HN 0.495 nan 8.360 nan 0.000 0.452 227 S N -2.813 112.452 115.700 -0.725 0.000 2.688 227 S HA 0.811 5.281 4.470 0.000 0.000 0.275 227 S C -0.098 174.075 174.600 -0.712 0.000 1.175 227 S CA -0.856 56.806 58.200 -0.897 0.000 0.818 227 S CB 1.318 64.413 63.200 -0.173 0.000 1.157 227 S HN 0.637 nan 8.310 nan 0.000 0.482 228 A N 0.652 123.327 122.820 -0.240 0.000 2.567 228 A HA 0.413 4.733 4.320 0.000 0.000 0.240 228 A C 1.016 178.584 177.584 -0.027 0.000 1.053 228 A CA 0.008 52.052 52.037 0.012 0.000 0.755 228 A CB -1.646 17.493 19.000 0.232 0.000 0.978 228 A HN 1.549 nan 8.150 nan 0.000 0.507 229 c N 2.093 120.676 118.600 -0.028 0.000 2.641 229 c HA 0.598 5.168 4.570 0.000 0.000 0.318 229 c C 0.299 174.404 174.090 0.025 0.000 1.490 229 c CA -1.304 55.018 56.329 -0.012 0.000 2.260 229 c CB -0.000 42.495 42.510 -0.025 0.000 2.103 229 c HN 0.804 nan 8.230 nan 0.000 0.641 230 N N -0.495 118.217 118.700 0.019 0.000 2.454 230 N HA 0.416 5.156 4.740 0.000 0.000 0.291 230 N C -1.649 173.986 175.510 0.210 0.000 1.079 230 N CA -0.171 52.901 53.050 0.036 0.000 0.893 230 N CB 1.794 40.028 38.487 -0.422 0.000 1.512 230 N HN 0.754 nan 8.380 nan 0.000 0.497 231 c N 2.307 121.097 118.600 0.317 0.000 2.382 231 c HA 0.690 5.260 4.570 0.000 0.000 0.327 231 c C 0.448 174.652 174.090 0.189 0.000 1.250 231 c CA -0.815 55.634 56.329 0.199 0.000 1.707 231 c CB 0.171 42.695 42.510 0.022 0.000 2.272 231 c HN 0.712 nan 8.230 nan 0.000 0.506 232 I N 1.623 122.219 120.570 0.044 0.000 2.571 232 I HA 0.572 4.742 4.170 0.000 0.000 0.289 232 I C 0.792 176.642 176.117 -0.446 0.000 1.115 232 I CA 0.452 61.592 61.300 -0.267 0.000 1.045 232 I CB 1.391 39.307 38.000 -0.140 0.000 1.238 232 I HN 0.972 nan 8.210 nan 0.000 0.424 233 G N 4.759 113.005 108.800 -0.923 0.000 2.361 233 G HA2 -0.138 3.822 3.960 0.000 0.000 0.294 233 G HA3 -0.138 3.822 3.960 0.000 0.000 0.294 233 G C 1.045 175.326 174.900 -1.033 0.000 1.004 233 G CA 0.628 45.279 45.100 -0.749 0.000 0.870 233 G HN 2.074 nan 8.290 nan 0.000 0.510 234 G N -1.584 106.594 108.800 -1.036 0.000 2.176 234 G HA2 -0.280 3.680 3.960 0.000 0.000 0.253 234 G HA3 -0.280 3.680 3.960 0.000 0.000 0.253 234 G C 0.082 174.455 174.900 -0.879 0.000 0.979 234 G CA 0.341 44.490 45.100 -1.586 0.000 0.641 234 G HN 1.042 nan 8.290 nan 0.000 0.530 235 N N 0.615 118.979 118.700 -0.560 0.000 2.485 235 N HA 0.425 5.165 4.740 0.000 0.000 0.243 235 N C -0.010 175.294 175.510 -0.343 0.000 0.987 235 N CA 0.012 52.790 53.050 -0.454 0.000 0.940 235 N CB 1.084 39.325 38.487 -0.410 0.000 1.122 235 N HN 0.241 nan 8.380 nan 0.000 0.509 236 c N 2.705 121.105 118.600 -0.333 0.000 2.435 236 c HA 0.345 4.915 4.570 0.000 0.000 0.375 236 c C 0.167 174.078 174.090 -0.298 0.000 1.281 236 c CA -0.639 55.578 56.329 -0.188 0.000 1.963 236 c CB -1.492 40.944 42.510 -0.124 0.000 2.490 236 c HN 0.520 nan 8.230 nan 0.000 0.557 237 Y N 2.705 122.964 120.300 -0.067 0.000 2.331 237 Y HA 0.623 5.173 4.550 0.000 0.000 0.338 237 Y C -0.001 175.918 175.900 0.031 0.000 0.992 237 Y CA -0.613 57.462 58.100 -0.042 0.000 1.121 237 Y CB 1.074 39.468 38.460 -0.109 0.000 1.184 237 Y HN 0.551 nan 8.280 nan 0.000 0.469 238 L N 5.339 126.689 121.223 0.211 0.000 2.406 238 L HA 0.486 4.826 4.340 0.000 0.000 0.272 238 L C -0.823 176.028 176.870 -0.032 0.000 0.980 238 L CA -0.823 54.066 54.840 0.082 0.000 0.831 238 L CB 1.477 43.503 42.059 -0.054 0.000 1.253 238 L HN 0.680 nan 8.230 nan 0.000 0.406 239 M N 6.489 125.939 119.600 -0.250 0.000 2.228 239 M HA 0.387 4.867 4.480 0.000 0.000 0.351 239 M C -0.902 175.165 176.300 -0.389 0.000 1.233 239 M CA 0.054 54.891 55.300 -0.770 0.000 1.129 239 M CB 0.334 32.486 32.600 -0.748 0.000 1.604 239 M HN 0.718 nan 8.290 nan 0.000 0.457 240 I N 1.093 121.447 120.570 -0.360 0.000 2.769 240 I HA 0.695 4.865 4.170 0.000 0.000 0.298 240 I C -0.908 175.176 176.117 -0.054 0.000 1.128 240 I CA -0.609 60.604 61.300 -0.146 0.000 1.031 240 I CB 2.554 40.502 38.000 -0.085 0.000 1.235 240 I HN 0.555 nan 8.210 nan 0.000 0.423 241 T N 1.746 116.313 114.554 0.022 0.000 2.883 241 T HA 0.481 4.831 4.350 0.000 0.000 0.301 241 T C -1.952 172.738 174.700 -0.017 0.000 1.158 241 T CA -0.242 61.889 62.100 0.051 0.000 1.007 241 T CB 1.822 70.671 68.868 -0.032 0.000 1.186 241 T HN 0.827 nan 8.240 nan 0.000 0.499 242 D N 0.124 120.448 120.400 -0.127 0.000 2.977 242 D HA 0.660 5.300 4.640 0.000 0.000 0.220 242 D C -0.307 175.859 176.300 -0.222 0.000 1.267 242 D CA 0.500 54.301 54.000 -0.331 0.000 0.884 242 D CB 1.774 41.956 40.800 -1.029 0.000 1.667 242 D HN 1.035 nan 8.370 nan 0.000 0.536 243 G N 0.761 109.472 108.800 -0.147 0.000 2.369 243 G HA2 0.303 4.263 3.960 0.000 0.000 0.293 243 G HA3 0.303 4.263 3.960 0.000 0.000 0.293 243 G C -1.007 173.864 174.900 -0.049 0.000 1.301 243 G CA -0.278 44.767 45.100 -0.091 0.000 0.913 243 G HN 0.423 nan 8.290 nan 0.000 0.540 244 S N -0.741 114.956 115.700 -0.006 0.000 2.585 244 S HA 0.529 4.999 4.470 0.000 0.000 0.273 244 S C 1.752 176.400 174.600 0.078 0.000 1.339 244 S CA 0.938 59.154 58.200 0.025 0.000 1.028 244 S CB 1.034 64.255 63.200 0.035 0.000 0.906 244 S HN 2.027 nan 8.310 nan 0.000 0.528 245 A N 2.763 125.624 122.820 0.069 0.000 2.167 245 A HA 0.163 4.483 4.320 0.000 0.000 0.214 245 A C 1.447 179.065 177.584 0.057 0.000 1.151 245 A CA 1.015 53.117 52.037 0.108 0.000 0.735 245 A CB -0.193 18.834 19.000 0.045 0.000 0.802 245 A HN 0.734 nan 8.150 nan 0.000 0.467 246 S N -1.563 114.139 115.700 0.002 0.000 2.937 246 S HA 0.501 4.971 4.470 0.000 0.000 0.252 246 S C 0.508 175.029 174.600 -0.131 0.000 1.022 246 S CA 0.031 58.163 58.200 -0.112 0.000 1.079 246 S CB 0.671 63.822 63.200 -0.081 0.000 1.035 246 S HN 0.810 nan 8.310 nan 0.000 0.594 247 G N 1.004 109.803 108.800 -0.003 0.000 2.871 247 G HA2 0.537 4.497 3.960 0.000 0.000 0.282 247 G HA3 0.537 4.497 3.960 0.000 0.000 0.282 247 G C -1.264 173.822 174.900 0.310 0.000 1.212 247 G CA -0.793 44.375 45.100 0.113 0.000 0.812 247 G HN 0.117 nan 8.290 nan 0.000 0.547 248 I N 1.694 122.427 120.570 0.272 0.000 2.662 248 I HA 0.219 4.389 4.170 0.000 0.000 0.285 248 I C 0.193 176.346 176.117 0.060 0.000 1.161 248 I CA 0.533 61.965 61.300 0.220 0.000 1.415 248 I CB 0.463 38.545 38.000 0.137 0.000 1.385 248 I HN 0.134 nan 8.210 nan 0.000 0.552 249 S N 5.431 121.071 115.700 -0.100 0.000 2.128 249 S HA 0.126 4.596 4.470 0.000 0.000 0.157 249 S C 0.205 174.725 174.600 -0.134 0.000 1.650 249 S CA -0.631 57.406 58.200 -0.271 0.000 1.269 249 S CB -0.013 62.735 63.200 -0.752 0.000 1.227 249 S HN 0.597 nan 8.310 nan 0.000 0.405 250 E N 2.190 122.409 120.200 0.031 0.000 2.491 250 E HA 0.047 4.397 4.350 0.000 0.000 0.250 250 E C 0.723 177.425 176.600 0.169 0.000 1.061 250 E CA -0.183 56.282 56.400 0.107 0.000 0.942 250 E CB 0.174 29.962 29.700 0.147 0.000 0.957 250 E HN 0.724 nan 8.360 nan 0.000 0.480 251 C N 3.798 123.156 119.300 0.095 0.000 2.470 251 C HA 0.668 5.128 4.460 0.000 0.000 0.350 251 C C 0.191 175.206 174.990 0.042 0.000 1.341 251 C CA -0.688 58.368 59.018 0.063 0.000 2.440 251 C CB 0.478 28.176 27.740 -0.070 0.000 2.295 251 C HN 0.884 nan 8.230 nan 0.000 0.645 252 R N -0.638 119.806 120.500 -0.094 0.000 2.710 252 R HA 0.635 4.975 4.340 0.000 0.000 0.270 252 R C -1.886 174.216 176.300 -0.329 0.000 1.021 252 R CA -0.433 55.586 56.100 -0.135 0.000 0.889 252 R CB 1.635 31.811 30.300 -0.207 0.000 1.243 252 R HN 0.744 nan 8.270 nan 0.000 0.464 253 F N 1.685 121.532 119.950 -0.171 0.000 2.495 253 F HA 0.507 5.034 4.527 0.000 0.000 0.327 253 F C -0.227 175.427 175.800 -0.243 0.000 1.103 253 F CA -0.626 57.283 58.000 -0.152 0.000 0.949 253 F CB 1.453 40.413 39.000 -0.067 0.000 1.142 253 F HN 0.033 nan 8.300 nan 0.000 0.457 254 L N 3.112 124.295 121.223 -0.067 0.000 2.325 254 L HA 0.507 4.847 4.340 0.000 0.000 0.278 254 L C -0.396 176.385 176.870 -0.149 0.000 1.023 254 L CA -0.944 53.778 54.840 -0.196 0.000 0.811 254 L CB 1.909 43.796 42.059 -0.288 0.000 1.249 254 L HN 0.516 nan 8.230 nan 0.000 0.431 255 K N 3.856 124.106 120.400 -0.250 0.000 2.307 255 K HA 0.618 4.938 4.320 0.000 0.000 0.263 255 K C -1.275 175.106 176.600 -0.365 0.000 0.973 255 K CA -0.437 55.568 56.287 -0.469 0.000 0.846 255 K CB 1.125 33.326 32.500 -0.497 0.000 1.100 255 K HN 0.514 nan 8.250 nan 0.000 0.438 256 I N 4.187 124.524 120.570 -0.389 0.000 2.436 256 I HA 0.393 4.563 4.170 0.000 0.000 0.289 256 I C -0.436 175.485 176.117 -0.326 0.000 1.010 256 I CA -0.888 60.240 61.300 -0.286 0.000 1.098 256 I CB 1.961 39.834 38.000 -0.212 0.000 1.266 256 I HN 0.510 nan 8.210 nan 0.000 0.434 257 R N 5.275 125.591 120.500 -0.308 0.000 2.439 257 R HA 0.328 4.668 4.340 0.000 0.000 0.310 257 R C -0.401 175.665 176.300 -0.389 0.000 0.955 257 R CA -0.341 55.548 56.100 -0.352 0.000 0.853 257 R CB 0.947 31.060 30.300 -0.311 0.000 1.171 257 R HN 0.671 nan 8.270 nan 0.000 0.449 258 E N 2.660 122.531 120.200 -0.549 0.000 2.328 258 E HA -0.261 4.089 4.350 0.000 0.000 0.233 258 E C 0.471 176.462 176.600 -1.014 0.000 1.219 258 E CA 0.991 56.763 56.400 -1.046 0.000 0.717 258 E CB -1.030 28.394 29.700 -0.461 0.000 1.210 258 E HN 1.150 nan 8.360 nan 0.000 0.381 259 G N -0.384 107.986 108.800 -0.716 0.000 2.159 259 G HA2 -0.359 3.601 3.960 0.000 0.000 0.256 259 G HA3 -0.359 3.601 3.960 0.000 0.000 0.256 259 G C 0.131 174.931 174.900 -0.166 0.000 0.977 259 G CA 0.459 45.377 45.100 -0.304 0.000 0.652 259 G HN 0.278 nan 8.290 nan 0.000 0.531 260 R N -0.605 119.777 120.500 -0.196 0.000 2.686 260 R HA 0.603 4.943 4.340 0.000 0.000 0.286 260 R C 0.011 176.238 176.300 -0.120 0.000 0.969 260 R CA -1.026 55.006 56.100 -0.114 0.000 0.898 260 R CB 1.535 31.779 30.300 -0.093 0.000 1.183 260 R HN 0.202 nan 8.270 nan 0.000 0.456 261 I N 4.709 125.236 120.570 -0.071 0.000 2.452 261 I HA 0.050 4.220 4.170 0.000 0.000 0.287 261 I C 1.530 177.605 176.117 -0.071 0.000 1.079 261 I CA 0.352 61.608 61.300 -0.075 0.000 1.387 261 I CB 0.629 38.627 38.000 -0.004 0.000 1.404 261 I HN 0.685 nan 8.210 nan 0.000 0.522 262 I N 2.451 122.952 120.570 -0.116 0.000 4.227 262 I HA 0.412 4.582 4.170 0.000 0.000 0.334 262 I C 0.354 176.418 176.117 -0.089 0.000 1.341 262 I CA -0.078 61.162 61.300 -0.099 0.000 1.123 262 I CB 0.260 38.185 38.000 -0.126 0.000 1.097 262 I HN 0.426 nan 8.210 nan 0.000 0.399 263 K N 1.750 122.083 120.400 -0.112 0.000 2.569 263 K HA 0.384 4.704 4.320 0.000 0.000 0.259 263 K C -1.414 175.088 176.600 -0.162 0.000 0.932 263 K CA -0.428 55.795 56.287 -0.108 0.000 0.833 263 K CB 2.344 34.783 32.500 -0.101 0.000 1.340 263 K HN 0.096 nan 8.250 nan 0.000 0.429 264 E N 3.570 123.646 120.200 -0.207 0.000 2.174 264 E HA 0.332 4.682 4.350 0.000 0.000 0.282 264 E C -0.674 175.506 176.600 -0.700 0.000 0.992 264 E CA -0.437 55.694 56.400 -0.450 0.000 0.803 264 E CB 1.439 30.869 29.700 -0.449 0.000 1.090 264 E HN 0.329 nan 8.360 nan 0.000 0.396 265 I N 3.914 124.137 120.570 -0.579 0.000 2.362 265 I HA 0.249 4.420 4.170 0.000 0.000 0.289 265 I C -0.869 174.983 176.117 -0.440 0.000 0.994 265 I CA -0.747 60.314 61.300 -0.399 0.000 1.158 265 I CB 0.596 38.547 38.000 -0.081 0.000 1.315 265 I HN 0.381 nan 8.210 nan 0.000 0.451 266 F N 6.932 126.913 119.950 0.052 0.000 2.334 266 F HA 0.469 4.996 4.527 0.000 0.000 0.367 266 F C -2.012 173.827 175.800 0.065 0.000 1.115 266 F CA -2.549 55.474 58.000 0.038 0.000 1.116 266 F CB 0.028 39.033 39.000 0.008 0.000 1.230 266 F HN 0.227 nan 8.300 nan 0.000 0.484 267 P HA 0.316 nan 4.420 nan 0.000 0.274 267 P C -0.128 177.261 177.300 0.148 0.000 1.246 267 P CA -0.390 62.822 63.100 0.188 0.000 0.795 267 P CB 0.873 32.707 31.700 0.225 0.000 1.006 268 T N -3.034 111.586 114.554 0.110 0.000 2.907 268 T HA 0.724 5.074 4.350 0.000 0.000 0.290 268 T C 0.353 175.068 174.700 0.024 0.000 1.066 268 T CA 0.020 62.159 62.100 0.064 0.000 1.012 268 T CB 1.457 70.358 68.868 0.056 0.000 1.184 268 T HN 0.768 nan 8.240 nan 0.000 0.522 269 G N 1.159 109.947 108.800 -0.019 0.000 2.503 269 G HA2 -0.144 3.816 3.960 0.000 0.000 0.235 269 G HA3 -0.144 3.816 3.960 0.000 0.000 0.235 269 G C -0.351 174.506 174.900 -0.071 0.000 1.179 269 G CA -0.267 44.783 45.100 -0.084 0.000 0.944 269 G HN 0.891 nan 8.290 nan 0.000 0.580 270 R N 1.464 121.903 120.500 -0.101 0.000 2.351 270 R HA 0.359 4.699 4.340 0.000 0.000 0.321 270 R C 1.225 177.524 176.300 -0.001 0.000 1.182 270 R CA 0.823 56.883 56.100 -0.066 0.000 1.011 270 R CB -0.164 30.080 30.300 -0.093 0.000 1.048 270 R HN 1.276 nan 8.270 nan 0.000 0.490 271 V N 1.475 121.397 119.914 0.013 0.000 3.346 271 V HA 0.174 4.294 4.120 0.000 0.000 0.309 271 V C 1.844 177.977 176.094 0.063 0.000 1.457 271 V CA -0.283 62.049 62.300 0.054 0.000 1.069 271 V CB 0.216 32.075 31.823 0.060 0.000 0.944 271 V HN 0.483 nan 8.190 nan 0.000 0.449 272 K N 1.258 121.682 120.400 0.040 0.000 2.059 272 K HA -0.200 4.121 4.320 0.000 0.000 0.212 272 K C 0.635 177.364 176.600 0.215 0.000 1.050 272 K CA 2.248 58.562 56.287 0.045 0.000 0.927 272 K CB -0.107 32.330 32.500 -0.105 0.000 0.714 272 K HN 0.804 nan 8.250 nan 0.000 0.447 273 H N -1.321 117.828 119.070 0.131 0.000 3.188 273 H HA 0.208 4.764 4.556 0.000 0.000 0.325 273 H C -1.918 173.478 175.328 0.112 0.000 1.033 273 H CA -0.645 55.501 56.048 0.163 0.000 1.443 273 H CB 1.629 31.552 29.762 0.267 0.000 1.968 273 H HN 0.020 nan 8.280 nan 0.000 0.449 274 T N 4.715 119.358 114.554 0.149 0.000 3.071 274 T HA 0.341 4.691 4.350 0.000 0.000 0.311 274 T C -1.292 173.437 174.700 0.048 0.000 1.042 274 T CA -0.949 61.241 62.100 0.149 0.000 1.028 274 T CB 1.732 70.657 68.868 0.096 0.000 1.068 274 T HN 0.718 nan 8.240 nan 0.000 0.451 275 E N 1.186 121.441 120.200 0.092 0.000 2.392 275 E HA 0.507 4.857 4.350 0.000 0.000 0.279 275 E C -1.259 175.358 176.600 0.027 0.000 0.964 275 E CA -1.150 55.275 56.400 0.040 0.000 0.777 275 E CB 1.292 31.038 29.700 0.077 0.000 1.249 275 E HN 0.564 nan 8.360 nan 0.000 0.449 276 E N 0.039 120.236 120.200 -0.006 0.000 2.230 276 E HA -0.194 4.156 4.350 0.000 0.000 0.206 276 E C -0.800 175.784 176.600 -0.027 0.000 1.309 276 E CA 0.525 56.905 56.400 -0.035 0.000 0.697 276 E CB -2.035 27.618 29.700 -0.078 0.000 1.146 276 E HN 0.491 nan 8.360 nan 0.000 0.363 277 c N 1.159 119.745 118.600 -0.023 0.000 2.632 277 c HA 0.151 4.721 4.570 0.000 0.000 0.415 277 c C 1.279 175.398 174.090 0.050 0.000 1.332 277 c CA -0.142 56.199 56.329 0.021 0.000 1.874 277 c CB 0.140 42.670 42.510 0.032 0.000 2.596 277 c HN 0.337 nan 8.230 nan 0.000 0.590 278 T N 3.564 118.187 114.554 0.114 0.000 2.910 278 T HA 0.268 4.618 4.350 0.000 0.000 0.323 278 T C -0.001 174.841 174.700 0.236 0.000 1.091 278 T CA -0.219 61.989 62.100 0.179 0.000 0.960 278 T CB -0.143 68.876 68.868 0.253 0.000 1.024 278 T HN 0.781 nan 8.240 nan 0.000 0.509 279 c N 2.826 121.509 118.600 0.137 0.000 2.370 279 c HA 0.962 5.532 4.570 0.000 0.000 0.354 279 c C 1.203 175.298 174.090 0.007 0.000 1.218 279 c CA -0.544 55.844 56.329 0.097 0.000 2.154 279 c CB 0.577 43.120 42.510 0.054 0.000 2.391 279 c HN 1.038 nan 8.230 nan 0.000 0.540 280 G N 0.258 109.055 108.800 -0.005 0.000 2.695 280 G HA2 0.665 4.626 3.960 0.000 0.000 0.290 280 G HA3 0.665 4.626 3.960 0.000 0.000 0.290 280 G C -1.556 173.291 174.900 -0.089 0.000 1.410 280 G CA -0.461 44.640 45.100 0.002 0.000 0.844 280 G HN 0.447 nan 8.290 nan 0.000 0.478 281 F N 1.412 121.360 119.950 -0.003 0.000 2.438 281 F HA 0.461 4.988 4.527 0.000 0.000 0.360 281 F C 1.463 176.947 175.800 -0.527 0.000 1.118 281 F CA 0.046 57.934 58.000 -0.187 0.000 1.164 281 F CB 1.841 40.787 39.000 -0.091 0.000 1.131 281 F HN 0.546 nan 8.300 nan 0.000 0.527 282 A N 2.500 124.985 122.820 -0.558 0.000 2.119 282 A HA 0.245 4.565 4.320 0.000 0.000 0.216 282 A C 0.871 178.345 177.584 -0.183 0.000 1.152 282 A CA 1.178 52.830 52.037 -0.642 0.000 0.708 282 A CB -0.265 18.498 19.000 -0.395 0.000 0.805 282 A HN 0.726 nan 8.150 nan 0.000 0.460 283 S N -3.225 112.444 115.700 -0.050 0.000 2.654 283 S HA 0.177 4.647 4.470 0.000 0.000 0.267 283 S C 0.077 174.679 174.600 0.004 0.000 1.151 283 S CA -0.148 58.041 58.200 -0.017 0.000 0.873 283 S CB -0.189 62.995 63.200 -0.027 0.000 1.181 283 S HN 0.011 nan 8.310 nan 0.000 0.489 284 N N 0.942 119.616 118.700 -0.044 0.000 2.289 284 N HA -0.026 4.714 4.740 0.000 0.000 0.184 284 N C 1.723 177.228 175.510 -0.008 0.000 1.016 284 N CA 1.797 54.810 53.050 -0.061 0.000 0.872 284 N CB -0.551 37.909 38.487 -0.046 0.000 0.973 284 N HN 0.811 nan 8.380 nan 0.000 0.433 285 K N -0.163 120.235 120.400 -0.004 0.000 2.323 285 K HA 0.142 4.462 4.320 0.000 0.000 0.197 285 K C 0.690 177.270 176.600 -0.033 0.000 1.043 285 K CA 0.621 56.900 56.287 -0.014 0.000 0.997 285 K CB 0.057 32.544 32.500 -0.022 0.000 0.807 285 K HN 0.117 nan 8.250 nan 0.000 0.497 286 T N 0.822 115.368 114.554 -0.014 0.000 2.890 286 T HA 0.531 4.881 4.350 0.000 0.000 0.295 286 T C -0.611 174.034 174.700 -0.092 0.000 0.993 286 T CA -0.418 61.636 62.100 -0.078 0.000 0.979 286 T CB 1.138 69.957 68.868 -0.082 0.000 0.967 286 T HN 0.277 nan 8.240 nan 0.000 0.441 287 I N 2.978 123.405 120.570 -0.238 0.000 2.428 287 I HA 0.328 4.498 4.170 0.000 0.000 0.289 287 I C 0.504 176.489 176.117 -0.221 0.000 1.019 287 I CA -0.320 60.772 61.300 -0.346 0.000 1.351 287 I CB 0.957 38.622 38.000 -0.560 0.000 1.412 287 I HN 0.544 nan 8.210 nan 0.000 0.513 288 E N 4.921 125.080 120.200 -0.067 0.000 2.238 288 E HA 0.544 4.894 4.350 0.000 0.000 0.267 288 E C -1.566 175.051 176.600 0.029 0.000 0.887 288 E CA -0.713 55.665 56.400 -0.037 0.000 0.769 288 E CB 2.240 32.078 29.700 0.230 0.000 1.187 288 E HN 0.513 nan 8.360 nan 0.000 0.416 289 c N 1.607 120.030 118.600 -0.295 0.000 2.626 289 c HA 0.806 5.376 4.570 0.000 0.000 0.310 289 c C -0.173 173.641 174.090 -0.459 0.000 1.191 289 c CA -0.834 55.420 56.329 -0.124 0.000 1.517 289 c CB 1.011 43.553 42.510 0.053 0.000 2.102 289 c HN 0.799 nan 8.230 nan 0.000 0.479 290 A N 1.497 124.177 122.820 -0.233 0.000 2.258 290 A HA 0.756 5.076 4.320 0.000 0.000 0.316 290 A C -0.166 177.428 177.584 0.016 0.000 1.279 290 A CA -0.198 51.746 52.037 -0.155 0.000 0.876 290 A CB -0.004 18.898 19.000 -0.164 0.000 1.170 290 A HN 1.011 nan 8.150 nan 0.000 0.520 291 c N 0.855 119.478 118.600 0.038 0.000 2.857 291 c HA 0.810 5.380 4.570 0.000 0.000 0.397 291 c C 0.416 174.539 174.090 0.056 0.000 1.558 291 c CA -0.876 55.483 56.329 0.050 0.000 1.694 291 c CB 1.259 43.805 42.510 0.061 0.000 2.120 291 c HN 0.924 nan 8.230 nan 0.000 0.475 292 R N 1.110 121.647 120.500 0.061 0.000 2.387 292 R HA 0.410 4.750 4.340 0.000 0.000 0.314 292 R C -1.673 174.695 176.300 0.112 0.000 0.958 292 R CA -0.061 56.073 56.100 0.057 0.000 0.846 292 R CB 0.898 31.218 30.300 0.034 0.000 1.147 292 R HN 0.845 nan 8.270 nan 0.000 0.447 293 D N 2.922 123.347 120.400 0.041 0.000 2.349 293 D HA 0.096 4.736 4.640 0.000 0.000 0.232 293 D C -0.152 175.991 176.300 -0.261 0.000 1.071 293 D CA -0.287 53.672 54.000 -0.070 0.000 0.832 293 D CB 1.531 42.325 40.800 -0.009 0.000 1.086 293 D HN 0.612 nan 8.370 nan 0.000 0.504 294 N N 1.466 119.833 118.700 -0.555 0.000 2.353 294 N HA 0.042 4.782 4.740 0.000 0.000 0.185 294 N C 0.676 175.911 175.510 -0.459 0.000 1.098 294 N CA 0.315 53.143 53.050 -0.369 0.000 0.872 294 N CB 0.564 38.960 38.487 -0.153 0.000 0.970 294 N HN 0.150 nan 8.380 nan 0.000 0.467 295 S N -1.369 113.904 115.700 -0.712 0.000 2.591 295 S HA 0.168 4.638 4.470 0.000 0.000 0.235 295 S C 0.636 174.862 174.600 -0.624 0.000 1.074 295 S CA 0.183 57.911 58.200 -0.787 0.000 0.925 295 S CB 0.021 62.372 63.200 -1.415 0.000 0.818 295 S HN 0.305 nan 8.310 nan 0.000 0.535 296 Y N 1.055 121.252 120.300 -0.172 0.000 2.581 296 Y HA 0.449 4.999 4.550 0.000 0.000 0.271 296 Y C 1.044 176.877 175.900 -0.112 0.000 1.100 296 Y CA 0.066 58.099 58.100 -0.110 0.000 1.281 296 Y CB 0.435 38.849 38.460 -0.076 0.000 1.237 296 Y HN 0.164 nan 8.280 nan 0.000 0.514 297 T N -1.146 113.412 114.554 0.007 0.000 2.853 297 T HA 0.648 4.998 4.350 0.000 0.000 0.311 297 T C -0.071 174.571 174.700 -0.095 0.000 1.307 297 T CA -0.092 61.974 62.100 -0.057 0.000 1.019 297 T CB 1.496 70.335 68.868 -0.047 0.000 1.264 297 T HN 0.011 nan 8.240 nan 0.000 0.497 298 A N 2.402 125.131 122.820 -0.152 0.000 2.308 298 A HA 0.382 4.703 4.320 0.000 0.000 0.217 298 A C 0.692 178.210 177.584 -0.110 0.000 1.216 298 A CA 0.081 52.040 52.037 -0.130 0.000 0.864 298 A CB -0.192 18.723 19.000 -0.141 0.000 0.902 298 A HN 0.670 nan 8.150 nan 0.000 0.499 299 K N 1.008 121.327 120.400 -0.135 0.000 2.270 299 K HA 0.304 4.624 4.320 0.000 0.000 0.276 299 K C -0.190 176.413 176.600 0.005 0.000 1.023 299 K CA -0.292 55.971 56.287 -0.039 0.000 0.955 299 K CB 0.747 33.220 32.500 -0.046 0.000 0.975 299 K HN 0.303 nan 8.250 nan 0.000 0.471 300 R N 2.877 123.397 120.500 0.034 0.000 2.389 300 R HA 0.137 4.477 4.340 0.000 0.000 0.295 300 R C -2.322 174.050 176.300 0.119 0.000 1.075 300 R CA -1.897 54.241 56.100 0.064 0.000 1.005 300 R CB 0.202 30.538 30.300 0.061 0.000 0.987 300 R HN 0.336 nan 8.270 nan 0.000 0.452 301 P HA -0.066 nan 4.420 nan 0.000 0.267 301 P C -1.019 176.435 177.300 0.257 0.000 1.205 301 P CA 0.396 63.601 63.100 0.175 0.000 0.765 301 P CB 0.248 32.035 31.700 0.145 0.000 0.828 302 F N 4.864 124.938 119.950 0.207 0.000 2.382 302 F HA 0.310 4.837 4.527 0.000 0.000 0.361 302 F C -0.546 175.493 175.800 0.399 0.000 1.109 302 F CA -0.801 57.343 58.000 0.241 0.000 1.031 302 F CB 0.838 39.983 39.000 0.242 0.000 1.234 302 F HN -0.024 nan 8.300 nan 0.000 0.445 303 V N 5.891 125.804 119.914 -0.001 0.000 2.583 303 V HA 0.306 4.426 4.120 0.000 0.000 0.287 303 V C -0.346 175.720 176.094 -0.047 0.000 1.051 303 V CA -0.628 61.746 62.300 0.122 0.000 1.010 303 V CB 1.208 33.126 31.823 0.157 0.000 0.988 303 V HN 0.579 nan 8.190 nan 0.000 0.478 304 K N 5.065 125.538 120.400 0.121 0.000 2.450 304 K HA 0.592 4.912 4.320 0.000 0.000 0.257 304 K C -1.219 175.337 176.600 -0.073 0.000 0.953 304 K CA -0.496 55.763 56.287 -0.047 0.000 0.844 304 K CB 2.233 34.642 32.500 -0.152 0.000 1.103 304 K HN 0.529 nan 8.250 nan 0.000 0.429 305 L N 3.246 124.338 121.223 -0.220 0.000 2.305 305 L HA 0.332 4.672 4.340 0.000 0.000 0.284 305 L C -0.659 176.045 176.870 -0.276 0.000 1.013 305 L CA -0.722 53.919 54.840 -0.331 0.000 0.819 305 L CB 1.119 42.798 42.059 -0.633 0.000 1.227 305 L HN 0.604 nan 8.230 nan 0.000 0.417 306 N N 3.845 122.427 118.700 -0.197 0.000 2.406 306 N HA 0.042 4.782 4.740 0.000 0.000 0.251 306 N C 0.745 176.127 175.510 -0.214 0.000 1.069 306 N CA -0.185 52.772 53.050 -0.155 0.000 0.947 306 N CB 1.748 40.190 38.487 -0.075 0.000 1.111 306 N HN 0.579 nan 8.380 nan 0.000 0.497 307 V N 1.220 120.979 119.914 -0.258 0.000 3.380 307 V HA 0.068 4.189 4.120 0.000 0.000 0.268 307 V C 1.337 177.400 176.094 -0.051 0.000 1.168 307 V CA 1.059 63.185 62.300 -0.290 0.000 1.156 307 V CB -0.466 31.149 31.823 -0.347 0.000 0.785 307 V HN 0.527 nan 8.190 nan 0.000 0.487 308 E N 1.516 121.693 120.200 -0.038 0.000 2.190 308 E HA -0.034 4.316 4.350 0.000 0.000 0.191 308 E C 2.141 178.744 176.600 0.005 0.000 0.978 308 E CA 1.349 57.748 56.400 -0.000 0.000 0.839 308 E CB 0.105 29.803 29.700 -0.003 0.000 0.787 308 E HN 0.851 nan 8.360 nan 0.000 0.473 309 T N -2.353 112.197 114.554 -0.008 0.000 3.023 309 T HA 0.048 4.399 4.350 0.000 0.000 0.253 309 T C 0.002 174.705 174.700 0.005 0.000 1.038 309 T CA -0.174 61.928 62.100 0.003 0.000 0.962 309 T CB 0.233 69.103 68.868 0.003 0.000 1.018 309 T HN -0.145 nan 8.240 nan 0.000 0.521 310 D N 2.413 122.809 120.400 -0.006 0.000 2.705 310 D HA -0.113 4.527 4.640 0.000 0.000 0.240 310 D C -0.202 176.087 176.300 -0.019 0.000 1.137 310 D CA 1.499 55.502 54.000 0.006 0.000 0.677 310 D CB -1.742 39.094 40.800 0.060 0.000 1.049 310 D HN 0.810 nan 8.370 nan 0.000 0.427 311 T N -2.719 111.809 114.554 -0.045 0.000 2.861 311 T HA 0.797 5.147 4.350 0.000 0.000 0.287 311 T C -0.267 174.407 174.700 -0.044 0.000 1.003 311 T CA -0.520 61.570 62.100 -0.016 0.000 0.977 311 T CB 2.682 71.557 68.868 0.012 0.000 0.996 311 T HN 0.333 nan 8.240 nan 0.000 0.448 312 A N 2.114 124.932 122.820 -0.002 0.000 2.386 312 A HA 0.828 5.148 4.320 0.000 0.000 0.311 312 A C -0.546 177.105 177.584 0.110 0.000 1.068 312 A CA -0.793 51.247 52.037 0.006 0.000 0.743 312 A CB 1.553 20.541 19.000 -0.020 0.000 1.258 312 A HN 0.938 nan 8.150 nan 0.000 0.429 313 E N 1.381 121.694 120.200 0.188 0.000 2.293 313 E HA 0.699 5.049 4.350 0.000 0.000 0.270 313 E C -1.680 175.134 176.600 0.357 0.000 0.879 313 E CA -0.511 56.039 56.400 0.251 0.000 0.756 313 E CB 1.713 31.629 29.700 0.361 0.000 1.208 313 E HN 0.617 nan 8.360 nan 0.000 0.428 314 I N 3.570 124.237 120.570 0.162 0.000 2.533 314 I HA 0.527 4.697 4.170 0.000 0.000 0.290 314 I C -0.492 175.548 176.117 -0.127 0.000 1.056 314 I CA -0.830 60.578 61.300 0.180 0.000 1.057 314 I CB 1.652 39.746 38.000 0.158 0.000 1.240 314 I HN 0.307 nan 8.210 nan 0.000 0.423 315 R N 5.519 125.914 120.500 -0.174 0.000 2.707 315 R HA 0.588 4.928 4.340 0.000 0.000 0.272 315 R C -1.093 175.192 176.300 -0.026 0.000 1.011 315 R CA -1.116 54.738 56.100 -0.411 0.000 0.893 315 R CB 2.246 31.845 30.300 -1.169 0.000 1.233 315 R HN 0.492 nan 8.270 nan 0.000 0.464 316 L N 2.062 123.267 121.223 -0.030 0.000 2.506 316 L HA 0.127 4.467 4.340 0.000 0.000 0.281 316 L C 0.803 177.750 176.870 0.128 0.000 1.228 316 L CA 0.451 55.328 54.840 0.062 0.000 0.850 316 L CB 0.119 42.179 42.059 0.001 0.000 1.110 316 L HN 0.383 nan 8.230 nan 0.000 0.496 317 M N 2.279 121.957 119.600 0.131 0.000 2.227 317 M HA -0.009 4.471 4.480 0.000 0.000 0.349 317 M C 0.943 177.258 176.300 0.025 0.000 1.443 317 M CA -0.047 55.284 55.300 0.052 0.000 1.110 317 M CB 0.813 33.394 32.600 -0.031 0.000 1.773 317 M HN 0.770 nan 8.290 nan 0.000 0.463 318 c N 2.719 121.324 118.600 0.009 0.000 2.481 318 c HA -0.013 4.557 4.570 0.000 0.000 0.275 318 c C 1.632 175.728 174.090 0.009 0.000 1.419 318 c CA 0.457 56.797 56.329 0.019 0.000 1.773 318 c CB -0.556 41.964 42.510 0.016 0.000 1.862 318 c HN 0.888 nan 8.230 nan 0.000 0.530 319 T N 1.065 115.581 114.554 -0.063 0.000 2.939 319 T HA -0.037 4.313 4.350 0.000 0.000 0.319 319 T C 1.192 175.786 174.700 -0.177 0.000 1.082 319 T CA 0.870 62.888 62.100 -0.136 0.000 1.133 319 T CB 0.485 69.209 68.868 -0.240 0.000 1.019 319 T HN 0.784 nan 8.240 nan 0.000 0.548 320 E N 1.716 121.741 120.200 -0.292 0.000 2.347 320 E HA -0.007 4.343 4.350 0.000 0.000 0.196 320 E C 0.487 176.470 176.600 -1.029 0.000 1.008 320 E CA 0.470 56.522 56.400 -0.581 0.000 0.852 320 E CB -0.077 29.427 29.700 -0.327 0.000 0.783 320 E HN 0.478 nan 8.360 nan 0.000 0.505 321 T N 2.449 116.613 114.554 -0.650 0.000 3.688 321 T HA 0.098 4.448 4.350 0.000 0.000 0.307 321 T C -0.948 173.432 174.700 -0.532 0.000 1.382 321 T CA -0.456 61.286 62.100 -0.597 0.000 1.136 321 T CB -0.663 67.913 68.868 -0.486 0.000 1.207 321 T HN 0.085 nan 8.240 nan 0.000 0.854 322 Y N 1.475 121.647 120.300 -0.214 0.000 2.620 322 Y HA 0.110 4.660 4.550 0.000 0.000 0.330 322 Y C 1.219 176.993 175.900 -0.210 0.000 1.186 322 Y CA -1.096 56.894 58.100 -0.184 0.000 1.467 322 Y CB 0.063 38.450 38.460 -0.121 0.000 1.262 322 Y HN 0.450 nan 8.280 nan 0.000 0.550 323 L N 1.111 122.307 121.223 -0.044 0.000 2.590 323 L HA 0.148 4.488 4.340 0.000 0.000 0.227 323 L C 0.591 177.447 176.870 -0.023 0.000 1.099 323 L CA 0.044 54.825 54.840 -0.099 0.000 0.872 323 L CB 0.118 42.100 42.059 -0.129 0.000 1.088 323 L HN 0.565 nan 8.230 nan 0.000 0.479 324 D N 0.030 120.430 120.400 0.000 0.000 2.411 324 D HA 0.265 4.905 4.640 0.000 0.000 0.251 324 D C -0.390 175.906 176.300 -0.005 0.000 1.201 324 D CA 0.405 54.404 54.000 -0.002 0.000 0.996 324 D CB 1.273 42.065 40.800 -0.014 0.000 1.101 324 D HN -0.198 nan 8.370 nan 0.000 0.504 325 T N 1.851 116.396 114.554 -0.015 0.000 3.109 325 T HA 0.418 4.768 4.350 0.000 0.000 0.311 325 T C -2.560 172.113 174.700 -0.046 0.000 1.011 325 T CA -1.001 61.082 62.100 -0.029 0.000 1.026 325 T CB 2.055 70.903 68.868 -0.034 0.000 1.047 325 T HN 0.172 nan 8.240 nan 0.000 0.448 326 P HA 0.528 nan 4.420 nan 0.000 0.274 326 P C -0.566 176.713 177.300 -0.035 0.000 1.260 326 P CA -0.662 62.411 63.100 -0.044 0.000 0.793 326 P CB 0.602 32.272 31.700 -0.050 0.000 1.048 327 R N -1.387 119.102 120.500 -0.018 0.000 2.692 327 R HA 0.640 4.980 4.340 0.000 0.000 0.269 327 R C -3.053 173.258 176.300 0.018 0.000 1.030 327 R CA -1.897 54.203 56.100 -0.001 0.000 0.882 327 R CB 0.439 30.774 30.300 0.060 0.000 1.250 327 R HN 0.158 nan 8.270 nan 0.000 0.465 328 P HA 0.208 nan 4.420 nan 0.000 0.312 328 P C -0.911 176.459 177.300 0.117 0.000 1.308 328 P CA -0.378 62.751 63.100 0.048 0.000 0.743 328 P CB 0.214 31.922 31.700 0.013 0.000 1.364 329 D N -0.037 120.420 120.400 0.096 0.000 2.399 329 D HA 0.075 4.715 4.640 0.000 0.000 0.241 329 D C -0.119 176.259 176.300 0.130 0.000 1.133 329 D CA 0.383 54.431 54.000 0.081 0.000 0.890 329 D CB -0.290 40.535 40.800 0.041 0.000 1.201 329 D HN 0.205 nan 8.370 nan 0.000 0.432 330 D N 0.295 120.673 120.400 -0.037 0.000 2.488 330 D HA 0.261 4.901 4.640 0.000 0.000 0.238 330 D C 1.595 177.797 176.300 -0.163 0.000 1.138 330 D CA 0.825 54.647 54.000 -0.297 0.000 0.873 330 D CB 0.624 41.249 40.800 -0.292 0.000 1.183 330 D HN 0.610 nan 8.370 nan 0.000 0.458 331 G N 1.697 110.358 108.800 -0.231 0.000 2.189 331 G HA2 -0.366 3.594 3.960 0.000 0.000 0.267 331 G HA3 -0.366 3.594 3.960 0.000 0.000 0.267 331 G C 1.063 176.035 174.900 0.120 0.000 0.975 331 G CA 0.963 46.057 45.100 -0.011 0.000 0.644 331 G HN 0.624 nan 8.290 nan 0.000 0.537 332 S N -0.748 115.075 115.700 0.205 0.000 2.528 332 S HA 0.400 4.871 4.470 0.000 0.000 0.219 332 S C 1.031 175.686 174.600 0.091 0.000 0.985 332 S CA 0.117 58.389 58.200 0.121 0.000 0.914 332 S CB 0.096 63.355 63.200 0.098 0.000 0.776 332 S HN 0.515 nan 8.310 nan 0.000 0.526 333 I N 4.286 124.931 120.570 0.124 0.000 2.347 333 I HA 0.140 4.310 4.170 0.000 0.000 0.294 333 I C 0.674 176.804 176.117 0.022 0.000 1.090 333 I CA -0.339 60.950 61.300 -0.018 0.000 1.314 333 I CB 0.500 38.368 38.000 -0.220 0.000 1.423 333 I HN 0.264 nan 8.210 nan 0.000 0.503 334 T N 2.741 117.295 114.554 0.001 0.000 2.904 334 T HA 0.704 5.054 4.350 0.000 0.000 0.290 334 T C 0.448 175.143 174.700 -0.008 0.000 1.018 334 T CA 0.030 62.133 62.100 0.003 0.000 1.075 334 T CB 1.787 70.654 68.868 -0.002 0.000 0.986 334 T HN 1.027 nan 8.240 nan 0.000 0.523 335 G N 2.133 110.930 108.800 -0.005 0.000 2.498 335 G HA2 0.172 4.132 3.960 0.000 0.000 0.651 335 G HA3 0.172 4.132 3.960 0.000 0.000 0.651 335 G C -2.744 172.151 174.900 -0.008 0.000 1.284 335 G CA -0.528 44.565 45.100 -0.011 0.000 0.950 335 G HN 0.886 nan 8.290 nan 0.000 0.511 336 P HA 0.385 nan 4.420 nan 0.000 0.297 336 P C 1.361 178.653 177.300 -0.013 0.000 1.303 336 P CA 0.156 63.249 63.100 -0.012 0.000 0.753 336 P CB 0.120 31.808 31.700 -0.019 0.000 1.281 337 c N -0.473 118.120 118.600 -0.012 0.000 2.409 337 c HA -0.072 4.498 4.570 0.000 0.000 0.284 337 c C 2.139 176.210 174.090 -0.031 0.000 1.354 337 c CA 0.894 57.217 56.329 -0.010 0.000 1.787 337 c CB -1.460 41.048 42.510 -0.003 0.000 1.900 337 c HN 0.620 nan 8.230 nan 0.000 0.520 338 E N 0.686 120.857 120.200 -0.048 0.000 2.478 338 E HA 0.052 4.402 4.350 0.000 0.000 0.194 338 E C 0.510 177.071 176.600 -0.063 0.000 1.045 338 E CA 0.179 56.540 56.400 -0.066 0.000 0.868 338 E CB -0.302 29.350 29.700 -0.080 0.000 0.885 338 E HN 0.399 nan 8.360 nan 0.000 0.505 339 S N 2.416 118.083 115.700 -0.055 0.000 2.549 339 S HA 0.052 4.522 4.470 0.000 0.000 0.283 339 S C 0.973 175.524 174.600 -0.082 0.000 1.320 339 S CA -0.468 57.695 58.200 -0.062 0.000 1.058 339 S CB 0.676 63.844 63.200 -0.053 0.000 0.882 339 S HN 0.173 nan 8.310 nan 0.000 0.498 340 N N 3.003 121.657 118.700 -0.076 0.000 2.006 340 N HA -0.082 4.658 4.740 0.000 0.000 0.196 340 N C 1.771 177.200 175.510 -0.135 0.000 1.057 340 N CA 1.814 54.818 53.050 -0.078 0.000 0.853 340 N CB -0.620 37.848 38.487 -0.032 0.000 1.051 340 N HN 0.695 nan 8.380 nan 0.000 0.423 341 G N -0.575 108.143 108.800 -0.137 0.000 2.850 341 G HA2 0.063 4.023 3.960 0.000 0.000 0.207 341 G HA3 0.063 4.023 3.960 0.000 0.000 0.207 341 G C -0.103 174.751 174.900 -0.077 0.000 1.174 341 G CA -0.043 45.008 45.100 -0.081 0.000 0.844 341 G HN 0.141 nan 8.290 nan 0.000 0.635 342 D N 0.041 120.382 120.400 -0.100 0.000 2.217 342 D HA 0.437 5.077 4.640 0.000 0.000 0.248 342 D C 0.109 176.352 176.300 -0.094 0.000 1.008 342 D CA -0.300 53.653 54.000 -0.080 0.000 0.914 342 D CB 1.668 42.433 40.800 -0.059 0.000 1.182 342 D HN 0.187 nan 8.370 nan 0.000 0.451 343 K N 0.009 120.365 120.400 -0.072 0.000 3.341 343 K HA -0.173 4.147 4.320 0.000 0.000 0.305 343 K C 1.167 177.715 176.600 -0.086 0.000 1.270 343 K CA 0.635 56.879 56.287 -0.071 0.000 0.897 343 K CB -1.236 31.228 32.500 -0.061 0.000 1.264 343 K HN 0.611 nan 8.250 nan 0.000 0.468 344 G N 0.823 109.567 108.800 -0.093 0.000 2.534 344 G HA2 -0.118 3.842 3.960 0.000 0.000 0.217 344 G HA3 -0.118 3.842 3.960 0.000 0.000 0.217 344 G C 0.447 175.266 174.900 -0.134 0.000 1.128 344 G CA 0.610 45.648 45.100 -0.104 0.000 0.784 344 G HN 0.465 nan 8.290 nan 0.000 0.542 345 S N -0.292 115.326 115.700 -0.137 0.000 2.592 345 S HA 0.568 5.038 4.470 0.000 0.000 0.271 345 S C 0.660 175.185 174.600 -0.125 0.000 1.326 345 S CA 0.292 58.393 58.200 -0.165 0.000 1.024 345 S CB 1.259 64.367 63.200 -0.153 0.000 0.921 345 S HN 1.729 nan 8.310 nan 0.000 0.527 346 G N 0.608 109.334 108.800 -0.122 0.000 2.828 346 G HA2 0.420 4.380 3.960 0.000 0.000 0.463 346 G HA3 0.420 4.380 3.960 0.000 0.000 0.463 346 G C -0.009 174.844 174.900 -0.078 0.000 1.394 346 G CA -0.287 44.763 45.100 -0.084 0.000 0.862 346 G HN 2.254 nan 8.290 nan 0.000 0.540 347 G N -1.642 107.133 108.800 -0.041 0.000 2.340 347 G HA2 0.694 4.654 3.960 0.000 0.000 0.299 347 G HA3 0.694 4.654 3.960 0.000 0.000 0.299 347 G C -1.500 173.415 174.900 0.024 0.000 1.291 347 G CA 0.146 45.234 45.100 -0.019 0.000 0.841 347 G HN 1.836 nan 8.290 nan 0.000 0.500 348 I N -0.203 120.387 120.570 0.034 0.000 2.785 348 I HA 0.382 4.552 4.170 0.000 0.000 0.293 348 I C -0.507 175.574 176.117 -0.062 0.000 1.446 348 I CA -0.836 60.509 61.300 0.076 0.000 1.028 348 I CB 2.175 40.228 38.000 0.089 0.000 1.349 348 I HN 0.635 nan 8.210 nan 0.000 0.438 349 K N 4.000 124.181 120.400 -0.366 0.000 2.382 349 K HA 0.478 4.798 4.320 0.000 0.000 0.275 349 K C -0.287 176.240 176.600 -0.121 0.000 1.009 349 K CA 0.142 56.160 56.287 -0.448 0.000 0.970 349 K CB 0.896 32.743 32.500 -1.087 0.000 0.934 349 K HN 0.752 nan 8.250 nan 0.000 0.479 350 G N 1.746 110.547 108.800 0.002 0.000 2.617 350 G HA2 0.487 4.447 3.960 0.000 0.000 0.306 350 G HA3 0.487 4.447 3.960 0.000 0.000 0.306 350 G C -0.395 174.617 174.900 0.187 0.000 1.360 350 G CA -0.813 44.352 45.100 0.107 0.000 0.983 350 G HN 0.765 nan 8.290 nan 0.000 0.496 351 G N -0.477 108.443 108.800 0.199 0.000 2.559 351 G HA2 0.493 4.453 3.960 0.000 0.000 0.235 351 G HA3 0.493 4.453 3.960 0.000 0.000 0.235 351 G C -0.904 174.193 174.900 0.328 0.000 1.266 351 G CA 0.133 45.364 45.100 0.218 0.000 0.847 351 G HN 1.254 nan 8.290 nan 0.000 0.583 352 F N 0.922 120.902 119.950 0.049 0.000 2.637 352 F HA 0.450 4.977 4.527 0.000 0.000 0.316 352 F C -1.474 174.256 175.800 -0.117 0.000 1.023 352 F CA -1.062 56.882 58.000 -0.092 0.000 1.071 352 F CB 0.512 39.488 39.000 -0.040 0.000 1.319 352 F HN 0.704 nan 8.300 nan 0.000 0.541 353 V N 5.489 124.953 119.914 -0.750 0.000 3.120 353 V HA 0.552 4.672 4.120 0.000 0.000 0.303 353 V C -1.560 174.150 176.094 -0.640 0.000 1.238 353 V CA -0.570 61.341 62.300 -0.649 0.000 1.008 353 V CB 2.559 34.286 31.823 -0.160 0.000 1.064 353 V HN 0.872 nan 8.190 nan 0.000 0.434 354 H N 2.882 121.795 119.070 -0.261 0.000 2.458 354 H HA 0.536 5.092 4.556 0.000 0.000 0.330 354 H C -0.349 175.030 175.328 0.084 0.000 1.111 354 H CA -0.190 55.812 56.048 -0.078 0.000 1.245 354 H CB 1.511 31.229 29.762 -0.074 0.000 1.456 354 H HN 0.613 nan 8.280 nan 0.000 0.488 355 Q N 3.263 123.252 119.800 0.315 0.000 2.466 355 Q HA 0.256 4.596 4.340 0.000 0.000 0.242 355 Q C -0.747 175.394 176.000 0.236 0.000 1.046 355 Q CA -0.797 55.187 55.803 0.300 0.000 0.841 355 Q CB 0.342 29.372 28.738 0.486 0.000 1.193 355 Q HN 0.582 nan 8.270 nan 0.000 0.508 356 R N 3.544 124.146 120.500 0.170 0.000 2.242 356 R HA 0.310 4.650 4.340 0.000 0.000 0.334 356 R C -0.357 176.011 176.300 0.114 0.000 1.071 356 R CA 0.326 56.499 56.100 0.122 0.000 0.922 356 R CB 0.663 31.008 30.300 0.075 0.000 1.023 356 R HN 0.499 nan 8.270 nan 0.000 0.458 357 M N 0.868 120.541 119.600 0.120 0.000 2.762 357 M HA 0.348 4.828 4.480 0.000 0.000 0.306 357 M C 1.295 177.634 176.300 0.066 0.000 1.223 357 M CA -0.463 54.896 55.300 0.098 0.000 0.896 357 M CB 1.643 34.316 32.600 0.122 0.000 1.684 357 M HN 0.665 nan 8.290 nan 0.000 0.491 358 A N 0.132 122.981 122.820 0.047 0.000 1.881 358 A HA -0.144 4.177 4.320 0.000 0.000 0.219 358 A C 1.572 179.174 177.584 0.029 0.000 1.215 358 A CA 2.340 54.395 52.037 0.030 0.000 0.648 358 A CB -0.648 18.365 19.000 0.021 0.000 0.832 358 A HN 0.708 nan 8.150 nan 0.000 0.455 359 S N -1.086 114.635 115.700 0.034 0.000 2.661 359 S HA 0.377 4.848 4.470 0.000 0.000 0.245 359 S C -0.234 174.394 174.600 0.046 0.000 1.117 359 S CA -0.372 57.847 58.200 0.031 0.000 1.091 359 S CB 0.010 63.222 63.200 0.020 0.000 0.887 359 S HN 0.539 nan 8.310 nan 0.000 0.491 360 K N 1.308 121.751 120.400 0.071 0.000 2.557 360 K HA 0.476 4.796 4.320 0.000 0.000 0.261 360 K C -2.089 174.600 176.600 0.148 0.000 0.932 360 K CA -0.531 55.821 56.287 0.108 0.000 0.829 360 K CB 1.800 34.369 32.500 0.114 0.000 1.358 360 K HN 0.239 nan 8.250 nan 0.000 0.430 361 I N 2.501 123.167 120.570 0.159 0.000 2.418 361 I HA 0.475 4.645 4.170 0.000 0.000 0.287 361 I C -0.164 176.036 176.117 0.137 0.000 1.008 361 I CA -0.318 61.078 61.300 0.160 0.000 1.104 361 I CB 1.571 39.643 38.000 0.120 0.000 1.264 361 I HN 0.709 nan 8.210 nan 0.000 0.438 362 G N 6.467 115.313 108.800 0.078 0.000 2.400 362 G HA2 0.548 4.508 3.960 0.000 0.000 0.301 362 G HA3 0.548 4.508 3.960 0.000 0.000 0.301 362 G C -0.789 173.970 174.900 -0.235 0.000 1.154 362 G CA -0.631 44.221 45.100 -0.414 0.000 0.852 362 G HN 0.624 nan 8.290 nan 0.000 0.511 363 R N 0.694 120.942 120.500 -0.420 0.000 2.409 363 R HA 0.291 4.631 4.340 0.000 0.000 0.313 363 R C -1.437 174.531 176.300 -0.554 0.000 0.953 363 R CA -0.520 55.416 56.100 -0.273 0.000 0.849 363 R CB 1.814 32.117 30.300 0.004 0.000 1.171 363 R HN 0.569 nan 8.270 nan 0.000 0.458 364 W N 2.935 123.938 121.300 -0.494 0.000 2.551 364 W HA 0.442 5.102 4.660 0.000 0.000 0.330 364 W C -0.427 175.817 176.519 -0.458 0.000 1.063 364 W CA -0.180 56.912 57.345 -0.421 0.000 1.222 364 W CB 0.968 30.123 29.460 -0.510 0.000 1.349 364 W HN 0.437 nan 8.180 nan 0.000 0.536 365 Y N 0.688 121.117 120.300 0.215 0.000 2.609 365 Y HA 0.602 5.152 4.550 0.000 0.000 0.342 365 Y C 0.233 176.245 175.900 0.187 0.000 1.058 365 Y CA -1.341 56.887 58.100 0.213 0.000 1.055 365 Y CB 2.109 40.646 38.460 0.128 0.000 1.292 365 Y HN 0.310 nan 8.280 nan 0.000 0.476 366 S N 1.345 117.243 115.700 0.330 0.000 2.568 366 S HA 0.942 5.413 4.470 0.000 0.000 0.293 366 S C -1.082 173.646 174.600 0.213 0.000 1.089 366 S CA -1.003 57.355 58.200 0.263 0.000 0.945 366 S CB 2.649 65.938 63.200 0.148 0.000 1.077 366 S HN 0.864 nan 8.310 nan 0.000 0.485 367 R N -0.452 120.178 120.500 0.215 0.000 2.680 367 R HA 0.566 4.906 4.340 0.000 0.000 0.269 367 R C -0.725 175.653 176.300 0.130 0.000 1.026 367 R CA -0.681 55.488 56.100 0.116 0.000 0.889 367 R CB 0.557 30.851 30.300 -0.009 0.000 1.241 367 R HN 0.780 nan 8.270 nan 0.000 0.463 368 T N 0.293 114.896 114.554 0.082 0.000 2.934 368 T HA -0.030 4.321 4.350 0.000 0.000 0.321 368 T C 1.102 175.847 174.700 0.075 0.000 1.080 368 T CA -0.274 61.867 62.100 0.068 0.000 1.132 368 T CB 0.352 69.237 68.868 0.029 0.000 1.039 368 T HN 0.602 nan 8.240 nan 0.000 0.543 369 M N 1.682 121.322 119.600 0.067 0.000 2.200 369 M HA 0.134 4.614 4.480 0.000 0.000 0.265 369 M C 1.441 177.768 176.300 0.045 0.000 1.066 369 M CA 0.898 56.236 55.300 0.064 0.000 1.127 369 M CB -0.715 31.913 32.600 0.047 0.000 1.379 369 M HN 0.844 nan 8.290 nan 0.000 0.420 370 S N -0.370 115.347 115.700 0.028 0.000 2.585 370 S HA 0.194 4.664 4.470 0.000 0.000 0.277 370 S C 1.017 175.620 174.600 0.005 0.000 1.241 370 S CA -0.488 57.720 58.200 0.013 0.000 1.041 370 S CB 0.921 64.123 63.200 0.003 0.000 0.987 370 S HN 0.309 nan 8.310 nan 0.000 0.512 371 K N 1.910 122.312 120.400 0.003 0.000 2.288 371 K HA 0.009 4.329 4.320 0.000 0.000 0.201 371 K C 0.970 177.561 176.600 -0.015 0.000 1.048 371 K CA 1.268 57.555 56.287 -0.000 0.000 0.956 371 K CB 0.026 32.529 32.500 0.006 0.000 0.746 371 K HN 0.631 nan 8.250 nan 0.000 0.461 372 T N -0.283 114.256 114.554 -0.025 0.000 2.958 372 T HA 0.149 4.499 4.350 0.000 0.000 0.256 372 T C 0.142 174.803 174.700 -0.065 0.000 0.983 372 T CA 0.001 62.077 62.100 -0.041 0.000 0.924 372 T CB 0.712 69.560 68.868 -0.034 0.000 1.136 372 T HN -0.039 nan 8.240 nan 0.000 0.506 373 K N 1.385 121.746 120.400 -0.064 0.000 2.340 373 K HA 0.500 4.820 4.320 0.000 0.000 0.244 373 K C -0.426 176.098 176.600 -0.127 0.000 0.973 373 K CA -0.867 55.361 56.287 -0.097 0.000 0.828 373 K CB 1.975 34.442 32.500 -0.055 0.000 1.226 373 K HN -0.092 nan 8.250 nan 0.000 0.437 374 R N 1.784 122.141 120.500 -0.239 0.000 4.496 374 R HA 0.209 4.549 4.340 0.000 0.000 0.211 374 R C -0.367 175.894 176.300 -0.065 0.000 1.738 374 R CA 0.030 55.943 56.100 -0.312 0.000 1.528 374 R CB -0.118 29.590 30.300 -0.987 0.000 1.414 374 R HN 0.212 nan 8.270 nan 0.000 0.812 375 M N 0.511 120.113 119.600 0.002 0.000 2.326 375 M HA 0.375 4.855 4.480 0.000 0.000 0.306 375 M C 0.443 176.777 176.300 0.057 0.000 1.054 375 M CA -0.555 54.780 55.300 0.059 0.000 0.922 375 M CB 1.649 34.273 32.600 0.041 0.000 1.632 375 M HN 0.520 nan 8.290 nan 0.000 0.436 376 G N 2.795 111.638 108.800 0.073 0.000 2.819 376 G HA2 -0.020 3.940 3.960 0.000 0.000 0.682 376 G HA3 -0.020 3.940 3.960 0.000 0.000 0.682 376 G C -1.247 173.693 174.900 0.067 0.000 1.481 376 G CA -0.652 44.483 45.100 0.059 0.000 0.904 376 G HN 0.743 nan 8.290 nan 0.000 0.563 377 M N 0.987 120.615 119.600 0.047 0.000 2.277 377 M HA 0.672 5.152 4.480 0.000 0.000 0.282 377 M C 0.108 176.411 176.300 0.005 0.000 1.074 377 M CA 0.413 55.742 55.300 0.048 0.000 0.954 377 M CB 1.813 34.439 32.600 0.043 0.000 1.672 377 M HN 1.721 nan 8.290 nan 0.000 0.471 378 G N 2.998 111.837 108.800 0.064 0.000 2.454 378 G HA2 0.694 4.654 3.960 0.000 0.000 0.329 378 G HA3 0.694 4.654 3.960 0.000 0.000 0.329 378 G C -2.146 172.733 174.900 -0.035 0.000 1.177 378 G CA -0.646 44.436 45.100 -0.029 0.000 0.951 378 G HN 0.750 nan 8.290 nan 0.000 0.485 379 L N 0.566 121.648 121.223 -0.234 0.000 2.322 379 L HA 0.753 5.094 4.340 0.000 0.000 0.281 379 L C -1.394 175.313 176.870 -0.273 0.000 1.014 379 L CA -1.003 53.767 54.840 -0.118 0.000 0.815 379 L CB 1.001 42.980 42.059 -0.133 0.000 1.247 379 L HN 0.529 nan 8.230 nan 0.000 0.421 380 Y N 3.343 123.677 120.300 0.057 0.000 2.602 380 Y HA 0.809 5.359 4.550 0.000 0.000 0.342 380 Y C -0.582 175.277 175.900 -0.069 0.000 1.029 380 Y CA -0.832 57.273 58.100 0.008 0.000 1.080 380 Y CB 2.321 40.785 38.460 0.006 0.000 1.284 380 Y HN 0.430 nan 8.280 nan 0.000 0.485 381 V N 1.733 121.597 119.914 -0.082 0.000 3.048 381 V HA 0.667 4.787 4.120 0.000 0.000 0.303 381 V C -1.893 174.004 176.094 -0.329 0.000 1.214 381 V CA -0.723 61.273 62.300 -0.507 0.000 0.984 381 V CB 2.261 33.269 31.823 -1.359 0.000 1.054 381 V HN 0.788 nan 8.190 nan 0.000 0.430 382 K N 3.959 124.126 120.400 -0.388 0.000 2.501 382 K HA 0.633 4.953 4.320 0.000 0.000 0.252 382 K C -2.228 174.162 176.600 -0.349 0.000 0.934 382 K CA -0.483 55.667 56.287 -0.228 0.000 0.797 382 K CB 1.914 34.372 32.500 -0.070 0.000 1.270 382 K HN 0.649 nan 8.250 nan 0.000 0.431 383 Y N 3.334 123.578 120.300 -0.093 0.000 2.328 383 Y HA 0.263 4.813 4.550 0.000 0.000 0.337 383 Y C 0.136 176.021 175.900 -0.024 0.000 1.008 383 Y CA 0.098 58.165 58.100 -0.055 0.000 1.129 383 Y CB 1.085 39.514 38.460 -0.052 0.000 1.185 383 Y HN 0.785 nan 8.280 nan 0.000 0.476 384 D N 0.836 121.301 120.400 0.109 0.000 4.121 384 D HA -0.116 4.524 4.640 0.000 0.000 0.291 384 D C 0.474 176.787 176.300 0.021 0.000 2.247 384 D CA 1.687 55.726 54.000 0.065 0.000 1.125 384 D CB -0.654 40.188 40.800 0.069 0.000 1.032 384 D HN 1.093 nan 8.370 nan 0.000 1.224 385 G N -0.173 108.631 108.800 0.006 0.000 2.728 385 G HA2 0.145 4.105 3.960 0.000 0.000 0.294 385 G HA3 0.145 4.105 3.960 0.000 0.000 0.294 385 G C -1.205 173.666 174.900 -0.049 0.000 1.342 385 G CA 0.394 45.483 45.100 -0.018 0.000 0.866 385 G HN 0.877 nan 8.290 nan 0.000 0.534 386 D N 0.160 120.522 120.400 -0.063 0.000 2.381 386 D HA 0.635 5.275 4.640 0.000 0.000 0.235 386 D C -1.123 175.086 176.300 -0.153 0.000 1.068 386 D CA -2.294 51.641 54.000 -0.108 0.000 0.832 386 D CB 1.770 42.553 40.800 -0.028 0.000 1.101 386 D HN 0.025 nan 8.370 nan 0.000 0.515 387 P HA -0.000 nan 4.420 nan 0.000 0.230 387 P C 0.838 178.026 177.300 -0.187 0.000 1.158 387 P CA 0.416 63.263 63.100 -0.421 0.000 0.769 387 P CB 0.130 31.225 31.700 -1.008 0.000 0.807 388 W N 0.144 121.309 121.300 -0.225 0.000 2.800 388 W HA 0.082 4.742 4.660 0.000 0.000 0.249 388 W C 1.686 178.158 176.519 -0.078 0.000 1.294 388 W CA 1.614 58.891 57.345 -0.113 0.000 1.402 388 W CB -1.223 28.215 29.460 -0.036 0.000 1.126 388 W HN 0.158 nan 8.180 nan 0.000 0.652 389 T N -5.142 109.490 114.554 0.129 0.000 3.010 389 T HA 0.081 4.431 4.350 0.000 0.000 0.253 389 T C -0.007 174.701 174.700 0.015 0.000 0.939 389 T CA -0.150 61.990 62.100 0.067 0.000 0.910 389 T CB -0.002 68.908 68.868 0.071 0.000 1.226 389 T HN -0.369 nan 8.240 nan 0.000 0.508 390 D N 3.218 123.609 120.400 -0.015 0.000 2.382 390 D HA 0.308 4.948 4.640 0.000 0.000 0.259 390 D C 1.211 177.481 176.300 -0.050 0.000 1.224 390 D CA 0.287 54.264 54.000 -0.038 0.000 0.894 390 D CB 1.437 42.200 40.800 -0.062 0.000 1.127 390 D HN 0.477 nan 8.370 nan 0.000 0.487 391 S N 0.983 116.659 115.700 -0.039 0.000 2.524 391 S HA -0.015 4.455 4.470 0.000 0.000 0.216 391 S C 0.536 175.092 174.600 -0.074 0.000 0.987 391 S CA -0.491 57.681 58.200 -0.046 0.000 0.909 391 S CB 0.171 63.357 63.200 -0.023 0.000 0.781 391 S HN 0.295 nan 8.310 nan 0.000 0.521 392 D N 3.224 123.584 120.400 -0.067 0.000 2.548 392 D HA 0.329 4.969 4.640 0.000 0.000 0.231 392 D C 0.482 176.720 176.300 -0.103 0.000 1.142 392 D CA 0.600 54.558 54.000 -0.070 0.000 0.866 392 D CB 0.575 41.344 40.800 -0.053 0.000 1.190 392 D HN 0.484 nan 8.370 nan 0.000 0.469 393 A N 2.502 125.262 122.820 -0.100 0.000 2.483 393 A HA 0.138 4.458 4.320 0.000 0.000 0.238 393 A C 0.033 177.558 177.584 -0.098 0.000 1.070 393 A CA -0.322 51.642 52.037 -0.122 0.000 0.770 393 A CB 0.197 19.143 19.000 -0.090 0.000 1.008 393 A HN 0.435 nan 8.150 nan 0.000 0.497 394 L N 1.433 122.583 121.223 -0.122 0.000 2.397 394 L HA 0.433 4.773 4.340 0.000 0.000 0.271 394 L C 0.970 177.879 176.870 0.065 0.000 1.148 394 L CA 0.505 55.309 54.840 -0.060 0.000 0.825 394 L CB 0.831 42.808 42.059 -0.137 0.000 1.117 394 L HN 0.780 nan 8.230 nan 0.000 0.456 395 A N 4.002 126.852 122.820 0.049 0.000 2.404 395 A HA 0.376 4.696 4.320 0.000 0.000 0.273 395 A C -0.390 177.223 177.584 0.048 0.000 1.144 395 A CA -0.461 51.599 52.037 0.039 0.000 0.806 395 A CB -0.148 18.848 19.000 -0.008 0.000 1.080 395 A HN 0.612 nan 8.150 nan 0.000 0.509 396 L N 3.706 124.929 121.223 -0.000 0.000 2.433 396 L HA 0.281 4.621 4.340 0.000 0.000 0.275 396 L C 1.170 177.907 176.870 -0.222 0.000 1.128 396 L CA 1.067 55.724 54.840 -0.306 0.000 0.875 396 L CB 0.807 42.730 42.059 -0.226 0.000 1.171 396 L HN 0.668 nan 8.230 nan 0.000 0.463 397 S N 3.036 118.576 115.700 -0.267 0.000 2.475 397 S HA 0.545 5.015 4.470 0.000 0.000 0.224 397 S C 0.505 175.083 174.600 -0.037 0.000 1.042 397 S CA 0.381 58.547 58.200 -0.056 0.000 0.935 397 S CB -0.064 63.201 63.200 0.108 0.000 0.801 397 S HN 1.080 nan 8.310 nan 0.000 0.509 398 G N -0.050 108.671 108.800 -0.132 0.000 2.377 398 G HA2 0.394 4.354 3.960 0.000 0.000 0.297 398 G HA3 0.394 4.354 3.960 0.000 0.000 0.297 398 G C -1.783 173.035 174.900 -0.136 0.000 1.547 398 G CA -0.601 44.448 45.100 -0.084 0.000 0.833 398 G HN 0.170 nan 8.290 nan 0.000 0.583 399 V N 2.603 122.471 119.914 -0.077 0.000 2.389 399 V HA 0.223 4.343 4.120 0.000 0.000 0.264 399 V C 1.330 177.370 176.094 -0.090 0.000 1.049 399 V CA 0.007 62.263 62.300 -0.073 0.000 0.932 399 V CB 0.852 32.662 31.823 -0.022 0.000 1.011 399 V HN 0.794 nan 8.190 nan 0.000 0.475 400 M N 3.972 123.453 119.600 -0.198 0.000 2.248 400 M HA 0.118 4.598 4.480 0.000 0.000 0.265 400 M C 0.097 176.345 176.300 -0.087 0.000 1.079 400 M CA 1.285 56.352 55.300 -0.387 0.000 1.150 400 M CB 0.345 32.527 32.600 -0.697 0.000 1.366 400 M HN 0.446 nan 8.290 nan 0.000 0.433 401 V N 0.845 120.736 119.914 -0.040 0.000 2.525 401 V HA 0.233 4.353 4.120 0.000 0.000 0.299 401 V C 0.031 176.134 176.094 0.015 0.000 1.034 401 V CA -1.155 61.157 62.300 0.021 0.000 0.863 401 V CB 1.555 33.409 31.823 0.051 0.000 0.999 401 V HN 0.390 nan 8.190 nan 0.000 0.423 402 S N 4.643 120.350 115.700 0.012 0.000 2.584 402 S HA 0.167 4.637 4.470 0.000 0.000 0.270 402 S C 1.174 175.788 174.600 0.023 0.000 1.346 402 S CA -0.080 58.128 58.200 0.012 0.000 1.018 402 S CB 0.644 63.845 63.200 0.002 0.000 0.899 402 S HN 0.754 nan 8.310 nan 0.000 0.542 403 M N 0.984 120.599 119.600 0.024 0.000 2.426 403 M HA -0.088 4.392 4.480 0.000 0.000 0.261 403 M C 1.298 177.615 176.300 0.029 0.000 1.068 403 M CA 1.698 57.014 55.300 0.028 0.000 1.066 403 M CB -0.846 31.768 32.600 0.023 0.000 1.399 403 M HN 0.844 nan 8.290 nan 0.000 0.449 404 E N -0.036 120.178 120.200 0.024 0.000 2.442 404 E HA 0.065 4.415 4.350 0.000 0.000 0.195 404 E C 0.073 176.693 176.600 0.032 0.000 1.030 404 E CA 0.378 56.792 56.400 0.024 0.000 0.869 404 E CB 0.157 29.866 29.700 0.014 0.000 0.857 404 E HN 0.464 nan 8.360 nan 0.000 0.505 405 E N 0.628 120.852 120.200 0.039 0.000 2.235 405 E HA 0.275 4.625 4.350 0.000 0.000 0.265 405 E C -2.433 174.217 176.600 0.085 0.000 0.940 405 E CA -2.452 53.978 56.400 0.050 0.000 0.819 405 E CB 1.187 30.910 29.700 0.038 0.000 1.206 405 E HN -0.072 nan 8.360 nan 0.000 0.409 406 P HA 0.156 nan 4.420 nan 0.000 0.276 406 P C -0.427 177.014 177.300 0.235 0.000 1.230 406 P CA -0.290 62.935 63.100 0.209 0.000 0.776 406 P CB 0.653 32.438 31.700 0.142 0.000 0.888 407 G N 2.545 111.535 108.800 0.317 0.000 3.164 407 G HA2 0.382 4.342 3.960 0.000 0.000 0.312 407 G HA3 0.382 4.342 3.960 0.000 0.000 0.312 407 G C -0.756 174.359 174.900 0.359 0.000 1.530 407 G CA -0.414 44.855 45.100 0.281 0.000 1.079 407 G HN 0.332 nan 8.290 nan 0.000 0.527 408 W N 0.862 122.226 121.300 0.107 0.000 1.763 408 W HA 0.485 5.145 4.660 0.000 0.000 0.645 408 W C 0.468 177.174 176.519 0.312 0.000 1.367 408 W CA -0.712 56.734 57.345 0.169 0.000 1.064 408 W CB -0.606 28.905 29.460 0.085 0.000 3.517 408 W HN 0.307 nan 8.180 nan 0.000 0.762 409 Y N 1.643 122.201 120.300 0.431 0.000 2.788 409 Y HA 0.198 4.748 4.550 0.000 0.000 0.341 409 Y C 0.825 176.914 175.900 0.316 0.000 1.258 409 Y CA -0.422 57.885 58.100 0.345 0.000 1.503 409 Y CB -0.298 38.393 38.460 0.385 0.000 1.325 409 Y HN 0.048 nan 8.280 nan 0.000 0.614 410 S N 3.428 119.338 115.700 0.351 0.000 2.595 410 S HA 0.918 5.388 4.470 0.000 0.000 0.281 410 S C -1.183 173.575 174.600 0.263 0.000 1.117 410 S CA -0.854 57.474 58.200 0.213 0.000 0.873 410 S CB 2.223 65.487 63.200 0.107 0.000 1.108 410 S HN 0.501 nan 8.310 nan 0.000 0.477 411 F N -1.590 118.525 119.950 0.275 0.000 2.686 411 F HA 0.927 5.454 4.527 0.000 0.000 0.311 411 F C -0.144 175.849 175.800 0.321 0.000 1.128 411 F CA -0.930 57.232 58.000 0.271 0.000 0.946 411 F CB 0.942 40.120 39.000 0.297 0.000 1.336 411 F HN 0.896 nan 8.300 nan 0.000 0.457 412 G N 0.491 109.583 108.800 0.486 0.000 2.441 412 G HA2 0.766 4.726 3.960 0.000 0.000 0.334 412 G HA3 0.766 4.726 3.960 0.000 0.000 0.334 412 G C -1.793 173.466 174.900 0.598 0.000 1.161 412 G CA -0.935 44.380 45.100 0.358 0.000 0.935 412 G HN 1.159 nan 8.290 nan 0.000 0.488 413 F N -1.792 118.300 119.950 0.237 0.000 2.773 413 F HA 0.742 5.269 4.527 0.000 0.000 0.314 413 F C -1.143 174.741 175.800 0.141 0.000 1.160 413 F CA -1.335 56.800 58.000 0.226 0.000 0.920 413 F CB 1.473 40.666 39.000 0.322 0.000 1.323 413 F HN 0.424 nan 8.300 nan 0.000 0.457 414 E N 2.228 122.581 120.200 0.256 0.000 2.241 414 E HA 0.512 4.862 4.350 0.000 0.000 0.263 414 E C -1.168 175.547 176.600 0.190 0.000 0.882 414 E CA -0.734 55.719 56.400 0.089 0.000 0.769 414 E CB 2.959 32.722 29.700 0.105 0.000 1.185 414 E HN 0.517 nan 8.360 nan 0.000 0.415 415 I N 2.748 123.378 120.570 0.100 0.000 2.472 415 I HA 0.204 4.374 4.170 0.000 0.000 0.290 415 I C 0.209 176.361 176.117 0.057 0.000 1.016 415 I CA -0.727 60.646 61.300 0.123 0.000 1.348 415 I CB 0.669 38.726 38.000 0.096 0.000 1.417 415 I HN 0.214 nan 8.210 nan 0.000 0.521 416 K N 4.390 124.824 120.400 0.056 0.000 2.281 416 K HA 0.338 4.659 4.320 0.000 0.000 0.272 416 K C -0.770 175.839 176.600 0.015 0.000 1.048 416 K CA -0.757 55.548 56.287 0.029 0.000 0.898 416 K CB 1.477 33.991 32.500 0.023 0.000 1.128 416 K HN 0.432 nan 8.250 nan 0.000 0.460 417 D N 2.163 122.566 120.400 0.006 0.000 2.414 417 D HA 0.065 4.705 4.640 0.000 0.000 0.251 417 D C 1.091 177.392 176.300 0.001 0.000 1.252 417 D CA -0.274 53.725 54.000 -0.001 0.000 0.999 417 D CB 0.958 41.753 40.800 -0.008 0.000 1.093 417 D HN 0.281 nan 8.370 nan 0.000 0.515 418 K N -0.109 120.290 120.400 -0.001 0.000 2.044 418 K HA -0.152 4.168 4.320 0.000 0.000 0.210 418 K C 1.058 177.658 176.600 0.001 0.000 1.049 418 K CA 1.477 57.764 56.287 -0.001 0.000 0.927 418 K CB 0.056 32.554 32.500 -0.003 0.000 0.713 418 K HN 0.273 nan 8.250 nan 0.000 0.443 419 K N -0.884 119.516 120.400 0.001 0.000 2.483 419 K HA 0.110 4.430 4.320 0.000 0.000 0.206 419 K C -0.501 176.102 176.600 0.004 0.000 1.086 419 K CA -0.218 56.070 56.287 0.002 0.000 1.052 419 K CB 1.024 33.523 32.500 -0.001 0.000 0.904 419 K HN 0.272 nan 8.250 nan 0.000 0.557 420 c N -1.336 117.267 118.600 0.005 0.000 3.239 420 c HA 0.538 5.108 4.570 0.000 0.000 0.317 420 c C -1.522 172.573 174.090 0.007 0.000 1.310 420 c CA -1.342 54.992 56.329 0.007 0.000 1.371 420 c CB 1.506 44.020 42.510 0.007 0.000 1.714 420 c HN 0.036 nan 8.230 nan 0.000 0.473 421 D N 1.321 121.728 120.400 0.013 0.000 2.198 421 D HA 0.493 5.134 4.640 0.000 0.000 0.245 421 D C -0.484 175.807 176.300 -0.015 0.000 1.079 421 D CA -0.038 53.970 54.000 0.013 0.000 0.854 421 D CB 2.058 42.880 40.800 0.036 0.000 1.148 421 D HN 0.508 nan 8.370 nan 0.000 0.456 422 V N 5.139 125.025 119.914 -0.046 0.000 2.318 422 V HA 0.245 4.365 4.120 0.000 0.000 0.271 422 V C -2.092 173.883 176.094 -0.198 0.000 1.030 422 V CA -1.543 60.683 62.300 -0.123 0.000 0.844 422 V CB 1.255 32.996 31.823 -0.136 0.000 1.015 422 V HN 0.366 nan 8.190 nan 0.000 0.460 423 P HA 0.342 nan 4.420 nan 0.000 0.276 423 P C -0.736 176.242 177.300 -0.537 0.000 1.235 423 P CA -0.157 62.786 63.100 -0.263 0.000 0.772 423 P CB 0.966 32.600 31.700 -0.111 0.000 0.871 424 c N 3.800 122.049 118.600 -0.585 0.000 2.994 424 c HA 0.607 5.178 4.570 0.000 0.000 0.304 424 c C -0.320 173.522 174.090 -0.414 0.000 1.273 424 c CA -0.543 55.333 56.329 -0.755 0.000 1.537 424 c CB 1.802 43.492 42.510 -1.366 0.000 2.001 424 c HN 0.451 nan 8.230 nan 0.000 0.471 425 I N 2.244 122.781 120.570 -0.055 0.000 2.439 425 I HA 0.435 4.605 4.170 0.000 0.000 0.285 425 I C 0.537 176.680 176.117 0.043 0.000 1.021 425 I CA 0.394 61.732 61.300 0.063 0.000 1.091 425 I CB 1.193 39.286 38.000 0.156 0.000 1.242 425 I HN 0.911 nan 8.210 nan 0.000 0.439 426 G N 6.687 115.342 108.800 -0.242 0.000 2.425 426 G HA2 0.738 4.698 3.960 0.000 0.000 0.302 426 G HA3 0.738 4.698 3.960 0.000 0.000 0.302 426 G C -0.675 173.853 174.900 -0.620 0.000 1.159 426 G CA -0.389 44.397 45.100 -0.522 0.000 0.865 426 G HN 0.499 nan 8.290 nan 0.000 0.515 427 I N 0.476 120.973 120.570 -0.121 0.000 2.439 427 I HA 0.206 4.376 4.170 0.000 0.000 0.285 427 I C 0.106 176.350 176.117 0.211 0.000 1.021 427 I CA -0.563 60.770 61.300 0.056 0.000 1.091 427 I CB 2.322 40.389 38.000 0.112 0.000 1.242 427 I HN 0.521 nan 8.210 nan 0.000 0.439 428 E N 7.672 128.074 120.200 0.337 0.000 2.292 428 E HA 0.178 4.528 4.350 0.000 0.000 0.265 428 E C -0.802 175.915 176.600 0.195 0.000 1.093 428 E CA -0.085 56.508 56.400 0.321 0.000 0.922 428 E CB 0.563 30.513 29.700 0.418 0.000 1.001 428 E HN 0.532 nan 8.360 nan 0.000 0.444 429 M N 5.397 125.030 119.600 0.054 0.000 2.480 429 M HA 0.208 4.688 4.480 0.000 0.000 0.320 429 M C -0.793 175.273 176.300 -0.390 0.000 1.141 429 M CA -0.674 54.589 55.300 -0.061 0.000 1.102 429 M CB 1.246 33.829 32.600 -0.028 0.000 1.249 429 M HN 0.193 nan 8.290 nan 0.000 0.446 430 V N 2.390 121.939 119.914 -0.608 0.000 2.811 430 V HA 0.042 4.162 4.120 0.000 0.000 0.302 430 V C 0.522 176.076 176.094 -0.900 0.000 1.063 430 V CA -0.219 61.494 62.300 -0.977 0.000 1.088 430 V CB 0.474 31.242 31.823 -1.757 0.000 0.982 430 V HN 0.567 nan 8.190 nan 0.000 0.485 431 H N 2.824 121.579 119.070 -0.526 0.000 2.787 431 H HA 0.313 4.869 4.556 0.000 0.000 0.275 431 H C -0.725 174.214 175.328 -0.648 0.000 1.183 431 H CA -0.596 55.170 56.048 -0.469 0.000 1.290 431 H CB 0.758 30.280 29.762 -0.400 0.000 1.438 431 H HN 0.579 nan 8.280 nan 0.000 0.487 432 D N 2.055 122.235 120.400 -0.367 0.000 2.349 432 D HA 0.251 4.891 4.640 0.000 0.000 0.232 432 D C 0.814 177.040 176.300 -0.123 0.000 1.071 432 D CA -0.583 53.316 54.000 -0.168 0.000 0.832 432 D CB 1.110 41.973 40.800 0.105 0.000 1.086 432 D HN 0.717 nan 8.370 nan 0.000 0.504 433 G N 2.155 110.854 108.800 -0.168 0.000 4.100 433 G HA2 0.533 4.493 3.960 0.000 0.000 0.294 433 G HA3 0.533 4.493 3.960 0.000 0.000 0.294 433 G C 0.642 175.482 174.900 -0.101 0.000 1.040 433 G CA 0.070 45.065 45.100 -0.175 0.000 0.829 433 G HN 0.867 nan 8.290 nan 0.000 0.505 434 G N 1.088 109.866 108.800 -0.037 0.000 2.829 434 G HA2 -0.199 3.761 3.960 0.000 0.000 0.628 434 G HA3 -0.199 3.761 3.960 0.000 0.000 0.628 434 G C 0.801 175.661 174.900 -0.067 0.000 1.412 434 G CA 0.050 45.128 45.100 -0.037 0.000 0.864 434 G HN 0.859 nan 8.290 nan 0.000 0.544 435 K N -0.480 119.882 120.400 -0.064 0.000 2.442 435 K HA 0.084 4.404 4.320 0.000 0.000 0.198 435 K C 1.169 177.755 176.600 -0.023 0.000 1.042 435 K CA 1.760 58.010 56.287 -0.062 0.000 0.958 435 K CB 0.188 32.654 32.500 -0.055 0.000 0.766 435 K HN 0.373 nan 8.250 nan 0.000 0.474 436 E N 1.093 121.282 120.200 -0.020 0.000 2.463 436 E HA 0.045 4.395 4.350 0.000 0.000 0.191 436 E C 0.010 176.625 176.600 0.025 0.000 1.083 436 E CA 0.285 56.690 56.400 0.008 0.000 0.872 436 E CB 0.547 30.249 29.700 0.003 0.000 0.966 436 E HN 0.335 nan 8.360 nan 0.000 0.491 437 T N -0.776 113.769 114.554 -0.015 0.000 2.645 437 T HA 0.330 4.680 4.350 0.000 0.000 0.300 437 T C -1.238 173.386 174.700 -0.127 0.000 1.210 437 T CA -0.952 61.115 62.100 -0.054 0.000 1.034 437 T CB 0.536 69.274 68.868 -0.217 0.000 1.537 437 T HN 0.207 nan 8.240 nan 0.000 0.492 438 W N 1.605 122.643 121.300 -0.437 0.000 2.126 438 W HA 0.504 5.164 4.660 0.000 0.000 0.346 438 W C -0.447 175.945 176.519 -0.213 0.000 1.279 438 W CA -0.427 56.615 57.345 -0.504 0.000 1.259 438 W CB -0.226 28.618 29.460 -1.027 0.000 1.133 438 W HN 0.631 nan 8.180 nan 0.000 0.592 439 H N 1.303 120.381 119.070 0.015 0.000 3.092 439 H HA 0.316 4.872 4.556 0.000 0.000 0.308 439 H C -1.322 174.042 175.328 0.060 0.000 1.047 439 H CA 0.068 56.061 56.048 -0.091 0.000 1.466 439 H CB 1.688 31.368 29.762 -0.137 0.000 1.597 439 H HN 0.489 nan 8.280 nan 0.000 0.512 440 S N 2.609 118.271 115.700 -0.064 0.000 2.851 440 S HA 0.909 5.379 4.470 0.000 0.000 0.313 440 S C -1.402 173.176 174.600 -0.037 0.000 1.163 440 S CA -0.029 58.202 58.200 0.052 0.000 0.850 440 S CB 1.817 65.142 63.200 0.208 0.000 1.245 440 S HN 0.763 nan 8.310 nan 0.000 0.558 441 A N 0.259 123.151 122.820 0.119 0.000 2.515 441 A HA 0.893 5.213 4.320 0.000 0.000 0.298 441 A C -0.365 177.313 177.584 0.157 0.000 1.059 441 A CA -0.193 51.801 52.037 -0.072 0.000 0.698 441 A CB 1.142 20.089 19.000 -0.089 0.000 1.289 441 A HN 1.225 nan 8.150 nan 0.000 0.404 442 A N 0.287 123.121 122.820 0.025 0.000 2.239 442 A HA 0.864 5.184 4.320 0.000 0.000 0.303 442 A C 0.092 177.774 177.584 0.162 0.000 1.114 442 A CA -0.314 51.828 52.037 0.174 0.000 0.871 442 A CB 0.554 19.649 19.000 0.158 0.000 1.201 442 A HN 0.971 nan 8.150 nan 0.000 0.506 443 T N 0.737 115.402 114.554 0.186 0.000 2.949 443 T HA 0.585 4.935 4.350 0.000 0.000 0.300 443 T C -0.391 174.389 174.700 0.134 0.000 0.988 443 T CA 0.163 62.382 62.100 0.198 0.000 0.993 443 T CB 1.162 70.157 68.868 0.212 0.000 0.984 443 T HN 1.089 nan 8.240 nan 0.000 0.442 444 A N 3.671 126.582 122.820 0.151 0.000 2.309 444 A HA 0.811 5.131 4.320 0.000 0.000 0.298 444 A C -0.428 177.261 177.584 0.175 0.000 1.165 444 A CA -0.483 51.647 52.037 0.155 0.000 0.821 444 A CB 0.031 19.165 19.000 0.224 0.000 1.102 444 A HN 0.782 nan 8.150 nan 0.000 0.500 445 I N 2.142 122.780 120.570 0.113 0.000 2.389 445 I HA 0.319 4.489 4.170 0.000 0.000 0.288 445 I C -1.094 175.025 176.117 0.003 0.000 0.999 445 I CA 0.068 61.458 61.300 0.151 0.000 1.129 445 I CB 1.245 39.352 38.000 0.179 0.000 1.288 445 I HN 0.606 nan 8.210 nan 0.000 0.444 446 Y N 4.529 124.854 120.300 0.042 0.000 2.341 446 Y HA 0.607 5.157 4.550 0.000 0.000 0.337 446 Y C -0.024 175.735 175.900 -0.235 0.000 1.014 446 Y CA -0.425 57.678 58.100 0.005 0.000 1.111 446 Y CB 1.638 40.193 38.460 0.158 0.000 1.194 446 Y HN 0.472 nan 8.280 nan 0.000 0.462 447 c N 3.403 121.794 118.600 -0.349 0.000 2.707 447 c HA 0.394 4.964 4.570 0.000 0.000 0.313 447 c C -0.314 173.143 174.090 -1.055 0.000 1.209 447 c CA -1.251 54.603 56.329 -0.791 0.000 1.635 447 c CB 1.518 43.738 42.510 -0.482 0.000 2.206 447 c HN 0.751 nan 8.230 nan 0.000 0.485 448 L N 4.385 124.719 121.223 -1.482 0.000 2.654 448 L HA 0.322 4.662 4.340 0.000 0.000 0.271 448 L C 0.008 176.630 176.870 -0.413 0.000 1.169 448 L CA 1.335 55.641 54.840 -0.890 0.000 0.947 448 L CB -0.285 41.387 42.059 -0.646 0.000 1.232 448 L HN 0.773 nan 8.230 nan 0.000 0.486 449 M N 4.742 124.196 119.600 -0.244 0.000 2.234 449 M HA 0.682 5.162 4.480 0.000 0.000 0.267 449 M C 0.059 176.327 176.300 -0.053 0.000 1.022 449 M CA -0.102 55.119 55.300 -0.131 0.000 0.993 449 M CB 1.269 33.789 32.600 -0.133 0.000 1.836 449 M HN 0.739 nan 8.290 nan 0.000 0.479 450 G N 2.113 110.897 108.800 -0.025 0.000 2.693 450 G HA2 -0.149 3.811 3.960 0.000 0.000 0.226 450 G HA3 -0.149 3.811 3.960 0.000 0.000 0.226 450 G C -0.875 174.047 174.900 0.036 0.000 1.354 450 G CA -0.046 45.056 45.100 0.004 0.000 0.873 450 G HN 1.122 nan 8.290 nan 0.000 0.562 451 S N -1.011 114.713 115.700 0.040 0.000 2.747 451 S HA 0.916 5.386 4.470 0.000 0.000 0.300 451 S C 0.928 175.566 174.600 0.064 0.000 1.121 451 S CA 1.351 59.587 58.200 0.059 0.000 0.995 451 S CB 1.055 64.280 63.200 0.043 0.000 1.113 451 S HN 2.852 nan 8.310 nan 0.000 0.547 452 G N -0.090 108.754 108.800 0.075 0.000 2.464 452 G HA2 0.278 4.238 3.960 0.000 0.000 0.216 452 G HA3 0.278 4.238 3.960 0.000 0.000 0.216 452 G C -0.439 174.518 174.900 0.094 0.000 1.186 452 G CA 0.231 45.372 45.100 0.069 0.000 1.010 452 G HN 1.376 nan 8.290 nan 0.000 0.585 453 Q N -1.090 118.761 119.800 0.084 0.000 2.342 453 Q HA 0.840 5.180 4.340 0.000 0.000 0.267 453 Q C 0.250 176.319 176.000 0.115 0.000 1.038 453 Q CA -0.206 55.657 55.803 0.100 0.000 0.832 453 Q CB 1.712 30.495 28.738 0.076 0.000 1.323 453 Q HN 1.972 nan 8.270 nan 0.000 0.448 454 L N 2.208 123.517 121.223 0.144 0.000 2.640 454 L HA -0.056 4.284 4.340 0.000 0.000 0.280 454 L C 0.210 177.178 176.870 0.164 0.000 1.229 454 L CA 0.095 55.038 54.840 0.172 0.000 0.919 454 L CB 0.468 42.628 42.059 0.169 0.000 1.168 454 L HN 0.848 nan 8.230 nan 0.000 0.496 455 L N 5.359 126.697 121.223 0.191 0.000 2.362 455 L HA 0.231 4.571 4.340 0.000 0.000 0.204 455 L C -0.099 176.965 176.870 0.324 0.000 1.060 455 L CA 0.869 55.810 54.840 0.168 0.000 0.827 455 L CB -0.453 41.640 42.059 0.058 0.000 1.027 455 L HN 0.592 nan 8.230 nan 0.000 0.474 456 W N 0.971 122.354 121.300 0.138 0.000 2.936 456 W HA 0.339 4.999 4.660 0.000 0.000 0.338 456 W C -0.429 176.225 176.519 0.225 0.000 1.121 456 W CA -1.725 55.700 57.345 0.133 0.000 1.209 456 W CB 1.146 30.655 29.460 0.082 0.000 1.420 456 W HN 0.065 nan 8.180 nan 0.000 0.516 457 D N 0.851 121.352 120.400 0.168 0.000 2.388 457 D HA 0.467 5.108 4.640 0.000 0.000 0.254 457 D C -0.603 175.708 176.300 0.019 0.000 1.111 457 D CA -0.197 53.872 54.000 0.116 0.000 0.993 457 D CB 1.397 42.197 40.800 0.002 0.000 1.118 457 D HN 0.079 nan 8.370 nan 0.000 0.502 458 T N -0.353 114.268 114.554 0.111 0.000 2.855 458 T HA 0.532 4.882 4.350 0.000 0.000 0.281 458 T C -0.091 174.605 174.700 -0.007 0.000 1.007 458 T CA -0.739 61.388 62.100 0.046 0.000 1.009 458 T CB 1.471 70.442 68.868 0.172 0.000 0.983 458 T HN 0.493 nan 8.240 nan 0.000 0.455 459 V N -0.044 119.842 119.914 -0.047 0.000 2.914 459 V HA 0.692 4.813 4.120 0.000 0.000 0.314 459 V C 1.071 177.169 176.094 0.006 0.000 1.084 459 V CA -0.589 61.694 62.300 -0.028 0.000 0.963 459 V CB 1.379 33.159 31.823 -0.070 0.000 1.025 459 V HN 0.943 nan 8.190 nan 0.000 0.432 460 T N -1.371 113.209 114.554 0.043 0.000 3.043 460 T HA 0.222 4.572 4.350 0.000 0.000 0.263 460 T C 1.732 176.466 174.700 0.057 0.000 1.094 460 T CA 1.380 63.538 62.100 0.098 0.000 1.127 460 T CB -0.318 68.692 68.868 0.235 0.000 0.905 460 T HN 2.537 nan 8.240 nan 0.000 0.490 461 G N 0.830 109.642 108.800 0.020 0.000 2.205 461 G HA2 -0.259 3.701 3.960 0.000 0.000 0.269 461 G HA3 -0.259 3.701 3.960 0.000 0.000 0.269 461 G C 0.160 175.056 174.900 -0.006 0.000 0.977 461 G CA 0.346 45.440 45.100 -0.010 0.000 0.652 461 G HN 0.761 nan 8.290 nan 0.000 0.539 462 V N 1.223 121.158 119.914 0.035 0.000 2.461 462 V HA 0.493 4.613 4.120 0.000 0.000 0.275 462 V C 0.067 176.175 176.094 0.024 0.000 1.047 462 V CA -0.318 61.986 62.300 0.007 0.000 0.955 462 V CB 1.782 33.566 31.823 -0.064 0.000 0.988 462 V HN 0.358 nan 8.190 nan 0.000 0.471 463 D N 4.586 124.996 120.400 0.017 0.000 2.349 463 D HA 0.329 4.969 4.640 0.000 0.000 0.232 463 D C 0.703 177.033 176.300 0.049 0.000 1.071 463 D CA -0.434 53.579 54.000 0.021 0.000 0.832 463 D CB 1.566 42.376 40.800 0.017 0.000 1.086 463 D HN 0.464 nan 8.370 nan 0.000 0.504 464 M N 2.615 122.216 119.600 0.000 0.000 2.630 464 M HA 0.019 4.499 4.480 0.000 0.000 0.254 464 M C 1.592 177.913 176.300 0.036 0.000 1.092 464 M CA 0.330 55.612 55.300 -0.029 0.000 1.087 464 M CB 0.178 32.569 32.600 -0.347 0.000 1.453 464 M HN 0.488 nan 8.290 nan 0.000 0.509 465 A N 0.456 123.298 122.820 0.036 0.000 2.123 465 A HA 0.180 4.500 4.320 0.000 0.000 0.214 465 A C 1.219 178.860 177.584 0.095 0.000 1.152 465 A CA 0.311 52.380 52.037 0.052 0.000 0.728 465 A CB -0.131 18.884 19.000 0.025 0.000 0.814 465 A HN 0.342 nan 8.150 nan 0.000 0.464 466 L N 0.000 121.288 121.223 0.108 0.000 2.949 466 L HA 0.000 4.340 4.340 0.000 0.000 0.249 466 L CA 0.000 54.896 54.840 0.093 0.000 0.813 466 L CB 0.000 42.097 42.059 0.063 0.000 0.961 466 L HN 0.000 nan 8.230 nan 0.000 0.502