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 3k36_1_A DATA FIRST_RESID 78 DATA SEQUENCE PEWTYPRLSc PGSTFQKALL ISPHRFGETK GNSAPLIIRE PFIAcGPKEc DATA SEQUENCE KHFALTHYAA QPGGYYNGTR GDRNKLRHLI SVKLGKIPTV ENSIFHMAAW DATA SEQUENCE SGSAcHDGKE WTYIGVDGPD NNALLKIKYG EAYTDTYHSY ANNILRTQES DATA SEQUENCE AcNcIGGNcY LMITDGSASG ISECRFLKIR EGRIIKEIFP TGRVKHTEEc DATA SEQUENCE TcGFASNKTI EcAcRDNSYT AKRPFVKLNV ETDTAEIRLM cTETYLDTPR DATA SEQUENCE PDDGSITGPc ESNGDKGSGG IKGGFVHQRM ASKIGRWYSR TMSKTKRMGM DATA SEQUENCE GLYVKYDGDP WTDSDALALS GVMVSMEEPG WYSFGFEIKD KKcDVPcIGI DATA SEQUENCE EMVHDGGKET WHSAATAIYc LMGSGQLLWD TVTGVDMAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 78 P HA 0.000 nan 4.420 nan 0.000 0.216 78 P C 0.000 177.203 177.300 -0.161 0.000 1.155 78 P CA 0.000 63.044 63.100 -0.093 0.000 0.800 78 P CB 0.000 31.665 31.700 -0.059 0.000 0.726 79 E N -0.843 119.284 120.200 -0.123 0.000 2.343 79 E HA 0.497 4.846 4.350 -0.001 0.000 0.270 79 E C -1.463 175.118 176.600 -0.032 0.000 0.895 79 E CA -0.606 55.705 56.400 -0.150 0.000 0.767 79 E CB 0.774 30.460 29.700 -0.024 0.000 1.248 79 E HN 0.368 nan 8.360 nan 0.000 0.440 80 W N 2.264 123.610 121.300 0.077 0.000 2.257 80 W HA 0.100 4.759 4.660 -0.001 0.000 0.337 80 W C 0.646 177.159 176.519 -0.010 0.000 1.321 80 W CA -0.313 57.032 57.345 -0.002 0.000 1.267 80 W CB 0.470 29.888 29.460 -0.071 0.000 1.187 80 W HN 0.375 nan 8.180 nan 0.000 0.565 81 T N 0.605 115.260 114.554 0.168 0.000 2.904 81 T HA 0.459 4.808 4.350 -0.001 0.000 0.290 81 T C -1.024 173.543 174.700 -0.222 0.000 1.018 81 T CA -0.431 61.710 62.100 0.067 0.000 1.075 81 T CB 0.957 69.858 68.868 0.056 0.000 0.986 81 T HN 0.314 nan 8.240 nan 0.000 0.523 82 Y N 0.426 120.699 120.300 -0.046 0.000 2.553 82 Y HA 0.489 5.039 4.550 -0.001 0.000 0.347 82 Y C -2.307 173.461 175.900 -0.219 0.000 1.019 82 Y CA -2.578 55.419 58.100 -0.173 0.000 1.032 82 Y CB 2.114 40.504 38.460 -0.117 0.000 1.284 82 Y HN 0.542 nan 8.280 nan 0.000 0.466 83 P HA 0.272 nan 4.420 nan 0.000 0.271 83 P C -0.927 176.335 177.300 -0.063 0.000 1.216 83 P CA -0.143 62.847 63.100 -0.182 0.000 0.771 83 P CB 1.311 32.802 31.700 -0.348 0.000 0.864 84 R N 1.337 121.828 120.500 -0.016 0.000 2.843 84 R HA 0.557 4.896 4.340 -0.001 0.000 0.232 84 R C 0.033 176.335 176.300 0.003 0.000 1.305 84 R CA -1.149 54.948 56.100 -0.006 0.000 1.096 84 R CB -0.014 30.289 30.300 0.005 0.000 1.455 84 R HN 0.269 nan 8.270 nan 0.000 0.520 85 L N 0.287 121.515 121.223 0.007 0.000 2.464 85 L HA 0.189 4.529 4.340 -0.001 0.000 0.264 85 L C -0.001 176.886 176.870 0.028 0.000 1.199 85 L CA 0.700 55.553 54.840 0.022 0.000 0.818 85 L CB 1.091 43.162 42.059 0.019 0.000 1.102 85 L HN 0.558 nan 8.230 nan 0.000 0.473 86 S N 0.245 115.973 115.700 0.046 0.000 2.601 86 S HA 0.263 4.732 4.470 -0.001 0.000 0.271 86 S C -0.153 174.464 174.600 0.028 0.000 1.305 86 S CA -0.787 57.437 58.200 0.040 0.000 1.022 86 S CB 0.606 63.846 63.200 0.066 0.000 0.940 86 S HN 0.683 nan 8.310 nan 0.000 0.525 87 c N 3.620 122.222 118.600 0.002 0.000 2.703 87 c HA 0.224 4.793 4.570 -0.001 0.000 0.411 87 c C -1.833 172.260 174.090 0.005 0.000 1.290 87 c CA -1.024 55.301 56.329 -0.007 0.000 2.054 87 c CB -1.042 41.449 42.510 -0.033 0.000 2.732 87 c HN 0.604 nan 8.230 nan 0.000 0.650 88 P HA 0.449 nan 4.420 nan 0.000 0.268 88 P C 0.069 177.379 177.300 0.016 0.000 1.205 88 P CA 0.957 64.070 63.100 0.021 0.000 0.771 88 P CB 0.267 31.974 31.700 0.012 0.000 0.858 89 G N 0.104 108.934 108.800 0.051 0.000 2.339 89 G HA2 0.372 4.331 3.960 -0.001 0.000 0.302 89 G HA3 0.372 4.331 3.960 -0.001 0.000 0.302 89 G C -0.512 174.476 174.900 0.147 0.000 1.425 89 G CA -0.093 45.041 45.100 0.057 0.000 0.899 89 G HN 0.521 nan 8.290 nan 0.000 0.619 90 S N -1.836 113.973 115.700 0.182 0.000 2.998 90 S HA 0.576 5.046 4.470 -0.001 0.000 0.256 90 S C 0.152 175.001 174.600 0.414 0.000 0.970 90 S CA 0.791 59.184 58.200 0.322 0.000 1.238 90 S CB 0.834 64.159 63.200 0.209 0.000 1.170 90 S HN 1.426 nan 8.310 nan 0.000 0.663 91 T N 0.923 115.660 114.554 0.305 0.000 2.864 91 T HA 0.717 5.067 4.350 -0.001 0.000 0.299 91 T C -1.933 172.897 174.700 0.216 0.000 1.166 91 T CA -0.405 61.907 62.100 0.354 0.000 1.007 91 T CB 0.918 69.936 68.868 0.250 0.000 1.219 91 T HN 0.086 nan 8.240 nan 0.000 0.506 92 F N 2.454 122.327 119.950 -0.129 0.000 2.397 92 F HA 0.646 5.173 4.527 -0.000 0.000 0.331 92 F C 0.726 176.552 175.800 0.044 0.000 1.090 92 F CA -0.609 57.298 58.000 -0.156 0.000 1.065 92 F CB 1.552 40.413 39.000 -0.231 0.000 1.184 92 F HN 0.332 nan 8.300 nan 0.000 0.499 93 Q N 0.971 120.869 119.800 0.164 0.000 2.451 93 Q HA 0.236 4.576 4.340 -0.001 0.000 0.281 93 Q C -0.859 175.118 176.000 -0.039 0.000 1.099 93 Q CA -1.222 54.668 55.803 0.146 0.000 0.806 93 Q CB 2.702 31.458 28.738 0.030 0.000 1.419 93 Q HN 0.556 nan 8.270 nan 0.000 0.427 94 K N 0.545 120.769 120.400 -0.294 0.000 2.453 94 K HA 0.145 4.464 4.320 -0.001 0.000 0.280 94 K C 0.155 176.497 176.600 -0.431 0.000 1.045 94 K CA 0.596 56.315 56.287 -0.947 0.000 1.059 94 K CB 0.364 32.562 32.500 -0.503 0.000 0.901 94 K HN 0.717 nan 8.250 nan 0.000 0.475 95 A N 5.560 128.134 122.820 -0.410 0.000 1.984 95 A HA 0.244 4.563 4.320 -0.001 0.000 0.203 95 A C 0.054 177.576 177.584 -0.103 0.000 1.292 95 A CA 0.087 52.018 52.037 -0.176 0.000 0.782 95 A CB 0.491 19.423 19.000 -0.113 0.000 0.924 95 A HN 0.605 nan 8.150 nan 0.000 0.475 96 L N 0.286 121.448 121.223 -0.102 0.000 2.787 96 L HA 0.399 4.739 4.340 -0.001 0.000 0.260 96 L C -2.429 174.438 176.870 -0.004 0.000 0.921 96 L CA -0.491 54.333 54.840 -0.026 0.000 0.984 96 L CB 1.815 43.877 42.059 0.006 0.000 1.519 96 L HN 0.306 nan 8.230 nan 0.000 0.452 97 L N 5.984 127.216 121.223 0.016 0.000 2.313 97 L HA 0.599 4.939 4.340 -0.001 0.000 0.283 97 L C -0.865 176.038 176.870 0.055 0.000 1.013 97 L CA -0.181 54.684 54.840 0.043 0.000 0.816 97 L CB 1.396 43.479 42.059 0.040 0.000 1.236 97 L HN 0.390 nan 8.230 nan 0.000 0.419 98 I N 4.450 125.061 120.570 0.069 0.000 2.347 98 I HA 0.244 4.414 4.170 -0.001 0.000 0.283 98 I C 0.122 176.315 176.117 0.126 0.000 1.058 98 I CA -0.012 61.349 61.300 0.102 0.000 1.202 98 I CB 0.697 38.766 38.000 0.113 0.000 1.386 98 I HN 0.664 nan 8.210 nan 0.000 0.475 99 S N 8.371 124.126 115.700 0.092 0.000 2.328 99 S HA 0.435 4.905 4.470 -0.001 0.000 0.204 99 S C -1.597 172.983 174.600 -0.033 0.000 1.475 99 S CA -1.267 56.976 58.200 0.071 0.000 1.148 99 S CB 0.654 63.875 63.200 0.034 0.000 1.077 99 S HN 0.285 nan 8.310 nan 0.000 0.479 100 P HA -0.021 nan 4.420 nan 0.000 0.223 100 P C 0.739 177.810 177.300 -0.382 0.000 1.151 100 P CA 0.772 63.776 63.100 -0.160 0.000 0.787 100 P CB 0.021 31.562 31.700 -0.265 0.000 0.788 101 H N -1.147 117.840 119.070 -0.139 0.000 2.547 101 H HA 0.203 4.759 4.556 -0.000 0.000 0.266 101 H C 1.702 176.832 175.328 -0.330 0.000 0.988 101 H CA 0.292 56.171 56.048 -0.282 0.000 1.147 101 H CB 0.073 29.593 29.762 -0.402 0.000 1.365 101 H HN 0.020 nan 8.280 nan 0.000 0.589 102 R N 0.551 120.805 120.500 -0.410 0.000 2.211 102 R HA -0.112 4.227 4.340 -0.001 0.000 0.240 102 R C 0.528 176.396 176.300 -0.720 0.000 1.144 102 R CA 0.830 56.528 56.100 -0.670 0.000 0.992 102 R CB -0.353 29.325 30.300 -1.037 0.000 0.869 102 R HN 0.303 nan 8.270 nan 0.000 0.462 103 F N -2.030 117.873 119.950 -0.079 0.000 2.683 103 F HA 0.341 4.868 4.527 -0.000 0.000 0.306 103 F C 1.680 177.417 175.800 -0.104 0.000 1.102 103 F CA -0.403 57.548 58.000 -0.081 0.000 1.244 103 F CB 0.102 39.051 39.000 -0.084 0.000 1.029 103 F HN -0.121 nan 8.300 nan 0.000 0.545 104 G N 0.088 108.862 108.800 -0.043 0.000 3.327 104 G HA2 0.111 4.070 3.960 -0.001 0.000 0.240 104 G HA3 0.111 4.070 3.960 -0.001 0.000 0.240 104 G C 0.134 174.968 174.900 -0.109 0.000 1.222 104 G CA -0.178 44.859 45.100 -0.105 0.000 0.871 104 G HN 0.187 nan 8.290 nan 0.000 0.525 105 E N -0.578 119.596 120.200 -0.044 0.000 2.366 105 E HA 0.309 4.658 4.350 -0.001 0.000 0.266 105 E C 1.334 177.925 176.600 -0.014 0.000 1.051 105 E CA -0.141 56.243 56.400 -0.027 0.000 0.884 105 E CB 0.847 30.547 29.700 -0.001 0.000 1.006 105 E HN -0.055 nan 8.360 nan 0.000 0.417 106 T N 1.822 116.374 114.554 -0.004 0.000 2.720 106 T HA -0.185 4.164 4.350 -0.001 0.000 0.268 106 T C 1.244 175.947 174.700 0.004 0.000 1.037 106 T CA 1.302 63.405 62.100 0.004 0.000 1.144 106 T CB -0.052 68.827 68.868 0.017 0.000 0.864 106 T HN 0.334 nan 8.240 nan 0.000 0.444 107 K N 0.569 120.974 120.400 0.009 0.000 2.362 107 K HA 0.058 4.378 4.320 -0.001 0.000 0.200 107 K C 1.355 177.962 176.600 0.012 0.000 1.046 107 K CA 0.234 56.527 56.287 0.011 0.000 0.952 107 K CB -0.058 32.450 32.500 0.014 0.000 0.753 107 K HN 0.330 nan 8.250 nan 0.000 0.466 108 G N 0.285 109.094 108.800 0.015 0.000 2.537 108 G HA2 0.091 4.050 3.960 -0.001 0.000 0.297 108 G HA3 0.091 4.050 3.960 -0.001 0.000 0.297 108 G C 0.011 174.917 174.900 0.009 0.000 1.310 108 G CA -0.524 44.590 45.100 0.023 0.000 1.027 108 G HN 0.105 nan 8.290 nan 0.000 0.505 109 N N -0.370 118.334 118.700 0.006 0.000 2.433 109 N HA 0.230 4.970 4.740 -0.001 0.000 0.270 109 N C -0.413 175.085 175.510 -0.020 0.000 1.354 109 N CA -0.125 52.919 53.050 -0.011 0.000 0.889 109 N CB 1.201 39.677 38.487 -0.019 0.000 1.285 109 N HN 0.224 nan 8.380 nan 0.000 0.503 110 S N -0.019 115.676 115.700 -0.008 0.000 2.726 110 S HA 0.775 5.245 4.470 -0.001 0.000 0.308 110 S C -0.098 174.493 174.600 -0.015 0.000 1.115 110 S CA -0.642 57.545 58.200 -0.021 0.000 0.965 110 S CB 2.265 65.462 63.200 -0.005 0.000 1.145 110 S HN 0.222 nan 8.310 nan 0.000 0.532 111 A N 2.570 125.375 122.820 -0.025 0.000 3.317 111 A HA 0.507 4.827 4.320 -0.001 0.000 0.307 111 A C -2.907 174.659 177.584 -0.030 0.000 1.003 111 A CA -1.383 50.645 52.037 -0.016 0.000 0.882 111 A CB 0.033 19.030 19.000 -0.006 0.000 1.136 111 A HN 0.448 nan 8.150 nan 0.000 0.488 112 P HA 0.206 nan 4.420 nan 0.000 0.271 112 P C -0.344 176.929 177.300 -0.046 0.000 1.216 112 P CA -0.066 62.958 63.100 -0.126 0.000 0.771 112 P CB 0.991 32.487 31.700 -0.340 0.000 0.864 113 L N 4.335 125.531 121.223 -0.044 0.000 2.397 113 L HA 0.222 4.562 4.340 -0.001 0.000 0.271 113 L C 0.796 177.747 176.870 0.135 0.000 1.148 113 L CA -0.261 54.595 54.840 0.026 0.000 0.825 113 L CB -0.220 41.800 42.059 -0.066 0.000 1.117 113 L HN 0.322 nan 8.230 nan 0.000 0.456 114 I N 5.426 126.125 120.570 0.214 0.000 2.363 114 I HA 0.177 4.346 4.170 -0.001 0.000 0.292 114 I C -0.031 176.231 176.117 0.241 0.000 1.075 114 I CA -0.161 61.319 61.300 0.300 0.000 1.333 114 I CB 0.291 38.492 38.000 0.336 0.000 1.415 114 I HN 0.486 nan 8.210 nan 0.000 0.502 115 I N 5.298 126.000 120.570 0.220 0.000 3.108 115 I HA 0.739 4.908 4.170 -0.001 0.000 0.312 115 I C -0.419 175.772 176.117 0.123 0.000 1.095 115 I CA -0.745 60.630 61.300 0.125 0.000 1.000 115 I CB 1.835 39.865 38.000 0.049 0.000 1.229 115 I HN 0.412 nan 8.210 nan 0.000 0.454 116 R N 0.006 120.557 120.500 0.084 0.000 2.781 116 R HA 0.397 4.736 4.340 -0.001 0.000 0.268 116 R C -1.186 175.182 176.300 0.113 0.000 1.047 116 R CA -0.992 55.150 56.100 0.070 0.000 0.925 116 R CB 1.464 31.804 30.300 0.067 0.000 1.246 116 R HN 0.768 nan 8.270 nan 0.000 0.456 117 E N 0.475 120.757 120.200 0.137 0.000 2.197 117 E HA -0.160 4.190 4.350 -0.001 0.000 0.184 117 E C -2.464 174.314 176.600 0.298 0.000 1.439 117 E CA 0.470 57.041 56.400 0.285 0.000 0.688 117 E CB -1.156 28.738 29.700 0.323 0.000 1.090 117 E HN 0.235 nan 8.360 nan 0.000 0.341 118 P HA 0.384 nan 4.420 nan 0.000 0.276 118 P C -0.289 177.047 177.300 0.060 0.000 1.244 118 P CA -0.253 62.974 63.100 0.211 0.000 0.801 118 P CB 0.580 32.480 31.700 0.334 0.000 1.006 119 F N -0.680 119.086 119.950 -0.308 0.000 2.773 119 F HA 0.704 5.231 4.527 -0.001 0.000 0.314 119 F C -1.949 173.623 175.800 -0.380 0.000 1.160 119 F CA -1.247 56.137 58.000 -1.027 0.000 0.920 119 F CB 0.713 39.271 39.000 -0.736 0.000 1.323 119 F HN 0.068 nan 8.300 nan 0.000 0.457 120 I N 1.753 122.160 120.570 -0.271 0.000 2.689 120 I HA 0.857 5.026 4.170 -0.001 0.000 0.299 120 I C -0.816 175.354 176.117 0.088 0.000 1.059 120 I CA -1.099 60.080 61.300 -0.201 0.000 1.055 120 I CB 2.169 39.723 38.000 -0.744 0.000 1.243 120 I HN 1.024 nan 8.210 nan 0.000 0.425 121 A N 3.859 126.835 122.820 0.260 0.000 2.520 121 A HA 0.786 5.105 4.320 -0.001 0.000 0.298 121 A C -1.530 176.378 177.584 0.540 0.000 1.051 121 A CA -0.426 51.893 52.037 0.471 0.000 0.690 121 A CB 1.459 20.849 19.000 0.650 0.000 1.281 121 A HN 0.723 nan 8.150 nan 0.000 0.402 122 c N 1.140 119.984 118.600 0.407 0.000 2.507 122 c HA 0.906 5.475 4.570 -0.001 0.000 0.319 122 c C 1.047 175.187 174.090 0.083 0.000 1.208 122 c CA -0.025 56.485 56.329 0.302 0.000 1.619 122 c CB 1.208 43.874 42.510 0.260 0.000 2.230 122 c HN 1.207 nan 8.230 nan 0.000 0.492 123 G N 2.076 110.844 108.800 -0.054 0.000 2.820 123 G HA2 0.606 4.566 3.960 -0.001 0.000 0.291 123 G HA3 0.606 4.566 3.960 -0.001 0.000 0.291 123 G C -1.604 173.126 174.900 -0.284 0.000 1.323 123 G CA -0.701 44.118 45.100 -0.469 0.000 1.055 123 G HN 0.435 nan 8.290 nan 0.000 0.520 124 P HA -0.112 nan 4.420 nan 0.000 0.219 124 P C 1.087 178.331 177.300 -0.095 0.000 1.146 124 P CA 1.589 64.591 63.100 -0.164 0.000 0.808 124 P CB 0.233 31.844 31.700 -0.148 0.000 0.779 125 K N -1.445 118.896 120.400 -0.099 0.000 2.399 125 K HA 0.209 4.529 4.320 -0.001 0.000 0.196 125 K C 0.828 177.443 176.600 0.025 0.000 1.103 125 K CA -0.186 56.088 56.287 -0.021 0.000 0.986 125 K CB 0.762 33.258 32.500 -0.005 0.000 0.952 125 K HN 0.007 nan 8.250 nan 0.000 0.541 126 E N 0.168 120.403 120.200 0.059 0.000 2.408 126 E HA 0.342 4.692 4.350 -0.001 0.000 0.275 126 E C -1.636 175.078 176.600 0.189 0.000 0.935 126 E CA -1.091 55.381 56.400 0.121 0.000 0.775 126 E CB 2.308 32.101 29.700 0.156 0.000 1.277 126 E HN 0.228 nan 8.360 nan 0.000 0.455 127 c N 2.569 121.260 118.600 0.152 0.000 2.351 127 c HA 0.510 5.080 4.570 -0.001 0.000 0.326 127 c C -0.373 173.757 174.090 0.068 0.000 1.272 127 c CA -0.646 55.785 56.329 0.169 0.000 1.650 127 c CB 0.512 43.090 42.510 0.114 0.000 2.257 127 c HN 0.560 nan 8.230 nan 0.000 0.505 128 K N 1.642 122.065 120.400 0.038 0.000 2.185 128 K HA 0.290 4.610 4.320 -0.001 0.000 0.269 128 K C -0.330 176.062 176.600 -0.347 0.000 0.987 128 K CA -0.263 55.821 56.287 -0.339 0.000 0.865 128 K CB 0.908 32.894 32.500 -0.857 0.000 1.090 128 K HN 0.821 nan 8.250 nan 0.000 0.450 129 H N 4.538 123.301 119.070 -0.512 0.000 2.690 129 H HA 0.203 4.759 4.556 -0.001 0.000 0.289 129 H C -1.024 173.952 175.328 -0.587 0.000 1.089 129 H CA -0.682 55.115 56.048 -0.418 0.000 1.299 129 H CB 0.254 29.870 29.762 -0.243 0.000 1.405 129 H HN 0.360 nan 8.280 nan 0.000 0.463 130 F N 3.043 122.677 119.950 -0.528 0.000 2.450 130 F HA 0.651 5.178 4.527 -0.001 0.000 0.328 130 F C 0.361 175.828 175.800 -0.554 0.000 1.068 130 F CA -0.199 57.385 58.000 -0.693 0.000 1.007 130 F CB 1.808 40.067 39.000 -1.233 0.000 1.251 130 F HN 0.624 nan 8.300 nan 0.000 0.492 131 A N 0.985 123.716 122.820 -0.148 0.000 2.586 131 A HA 0.737 5.057 4.320 -0.001 0.000 0.290 131 A C -2.069 175.520 177.584 0.009 0.000 1.086 131 A CA -0.808 51.197 52.037 -0.054 0.000 0.665 131 A CB 1.100 20.018 19.000 -0.136 0.000 1.279 131 A HN 0.659 nan 8.150 nan 0.000 0.423 132 L N 1.398 122.651 121.223 0.050 0.000 2.280 132 L HA 0.534 4.874 4.340 -0.001 0.000 0.287 132 L C 0.421 177.280 176.870 -0.018 0.000 1.023 132 L CA -0.418 54.447 54.840 0.042 0.000 0.819 132 L CB 1.645 43.758 42.059 0.090 0.000 1.212 132 L HN 0.785 nan 8.230 nan 0.000 0.420 133 T N 0.320 114.851 114.554 -0.038 0.000 2.922 133 T HA 0.196 4.546 4.350 -0.001 0.000 0.285 133 T C 0.887 175.615 174.700 0.046 0.000 1.005 133 T CA -0.300 61.789 62.100 -0.018 0.000 1.061 133 T CB 0.579 69.376 68.868 -0.120 0.000 1.007 133 T HN 0.496 nan 8.240 nan 0.000 0.502 134 H N 3.095 122.284 119.070 0.199 0.000 2.533 134 H HA 0.069 4.625 4.556 -0.001 0.000 0.271 134 H C -0.137 175.387 175.328 0.326 0.000 1.000 134 H CA 0.200 56.402 56.048 0.256 0.000 1.149 134 H CB -0.200 29.702 29.762 0.234 0.000 1.375 134 H HN 0.819 nan 8.280 nan 0.000 0.582 135 Y N -0.573 119.884 120.300 0.260 0.000 3.689 135 Y HA -0.216 4.333 4.550 -0.001 0.000 0.221 135 Y C -0.116 175.877 175.900 0.155 0.000 1.247 135 Y CA 0.334 58.558 58.100 0.207 0.000 1.671 135 Y CB -1.391 37.144 38.460 0.125 0.000 1.521 135 Y HN 0.358 nan 8.280 nan 0.000 0.632 136 A N -0.223 122.785 122.820 0.314 0.000 2.572 136 A HA 0.985 5.305 4.320 -0.001 0.000 0.295 136 A C -0.824 176.918 177.584 0.264 0.000 1.072 136 A CA -0.176 52.054 52.037 0.321 0.000 0.691 136 A CB 1.229 20.463 19.000 0.391 0.000 1.291 136 A HN 1.138 nan 8.150 nan 0.000 0.404 137 A N 0.470 123.435 122.820 0.241 0.000 2.350 137 A HA 0.805 5.125 4.320 -0.001 0.000 0.318 137 A C -0.475 177.228 177.584 0.199 0.000 1.132 137 A CA -0.576 51.565 52.037 0.172 0.000 0.811 137 A CB 1.373 20.436 19.000 0.106 0.000 1.313 137 A HN 0.869 nan 8.150 nan 0.000 0.454 138 Q N 1.358 121.219 119.800 0.102 0.000 2.322 138 Q HA 0.462 4.802 4.340 -0.001 0.000 0.265 138 Q C -2.623 173.353 176.000 -0.040 0.000 0.985 138 Q CA -2.182 53.621 55.803 0.001 0.000 0.849 138 Q CB 2.138 30.639 28.738 -0.396 0.000 1.274 138 Q HN 0.552 nan 8.270 nan 0.000 0.449 139 P HA 0.413 nan 4.420 nan 0.000 0.274 139 P C -0.411 176.901 177.300 0.020 0.000 1.237 139 P CA 0.171 63.292 63.100 0.034 0.000 0.793 139 P CB 1.322 33.022 31.700 -0.000 0.000 0.977 140 G N -0.864 107.876 108.800 -0.101 0.000 2.315 140 G HA2 0.411 4.370 3.960 -0.001 0.000 0.294 140 G HA3 0.411 4.370 3.960 -0.001 0.000 0.294 140 G C -0.199 174.324 174.900 -0.627 0.000 1.300 140 G CA -0.091 44.863 45.100 -0.244 0.000 0.843 140 G HN 0.509 nan 8.290 nan 0.000 0.527 141 G N -1.498 106.965 108.800 -0.560 0.000 3.324 141 G HA2 0.389 4.349 3.960 -0.001 0.000 0.251 141 G HA3 0.389 4.349 3.960 -0.001 0.000 0.251 141 G C -0.052 174.413 174.900 -0.725 0.000 1.072 141 G CA 0.206 44.891 45.100 -0.693 0.000 0.787 141 G HN 0.363 nan 8.290 nan 0.000 0.537 142 Y N 0.307 120.508 120.300 -0.165 0.000 2.774 142 Y HA 0.351 4.900 4.550 -0.001 0.000 0.305 142 Y C 1.088 177.076 175.900 0.147 0.000 1.067 142 Y CA -1.534 56.571 58.100 0.008 0.000 1.304 142 Y CB 0.036 38.537 38.460 0.070 0.000 1.209 142 Y HN 0.125 nan 8.280 nan 0.000 0.543 143 Y N -0.648 119.731 120.300 0.133 0.000 2.352 143 Y HA -0.132 4.418 4.550 -0.001 0.000 0.292 143 Y C 1.241 177.189 175.900 0.080 0.000 1.136 143 Y CA -0.070 58.109 58.100 0.133 0.000 1.227 143 Y CB -0.556 37.989 38.460 0.142 0.000 0.991 143 Y HN 0.199 nan 8.280 nan 0.000 0.545 144 N N 0.265 119.095 118.700 0.217 0.000 2.483 144 N HA 0.257 4.996 4.740 -0.001 0.000 0.264 144 N C 1.057 176.607 175.510 0.067 0.000 1.197 144 N CA 1.339 54.460 53.050 0.118 0.000 0.927 144 N CB 0.505 39.046 38.487 0.090 0.000 1.065 144 N HN 0.462 nan 8.380 nan 0.000 0.461 145 G N 1.790 110.590 108.800 -0.000 0.000 2.176 145 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.253 145 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.253 145 G C 0.874 175.626 174.900 -0.247 0.000 0.979 145 G CA 0.518 45.581 45.100 -0.062 0.000 0.641 145 G HN 0.613 nan 8.290 nan 0.000 0.530 146 T N -0.632 113.770 114.554 -0.254 0.000 3.129 146 T HA 0.179 4.529 4.350 -0.001 0.000 0.251 146 T C 2.077 176.643 174.700 -0.224 0.000 1.117 146 T CA 1.037 62.843 62.100 -0.489 0.000 1.034 146 T CB -0.138 68.698 68.868 -0.054 0.000 0.968 146 T HN 0.401 nan 8.240 nan 0.000 0.526 147 R N 0.161 120.553 120.500 -0.180 0.000 2.312 147 R HA 0.226 4.565 4.340 -0.001 0.000 0.205 147 R C 1.242 177.489 176.300 -0.087 0.000 0.904 147 R CA -0.155 55.796 56.100 -0.248 0.000 1.052 147 R CB 0.292 30.369 30.300 -0.371 0.000 1.014 147 R HN 0.275 nan 8.270 nan 0.000 0.503 148 G N -0.291 108.499 108.800 -0.018 0.000 2.599 148 G HA2 -0.000 3.960 3.960 -0.001 0.000 0.264 148 G HA3 -0.000 3.960 3.960 -0.001 0.000 0.264 148 G C -0.129 174.894 174.900 0.205 0.000 1.200 148 G CA -0.441 44.694 45.100 0.059 0.000 0.896 148 G HN 0.026 nan 8.290 nan 0.000 0.536 149 D N -0.575 119.894 120.400 0.116 0.000 2.338 149 D HA 0.056 4.696 4.640 -0.001 0.000 0.224 149 D C 0.856 177.192 176.300 0.059 0.000 0.967 149 D CA 0.693 54.761 54.000 0.113 0.000 0.896 149 D CB 0.473 41.301 40.800 0.046 0.000 1.028 149 D HN 0.251 nan 8.370 nan 0.000 0.493 150 R N 1.212 121.635 120.500 -0.129 0.000 2.437 150 R HA 0.468 4.808 4.340 -0.001 0.000 0.310 150 R C -0.724 175.484 176.300 -0.153 0.000 0.955 150 R CA -0.541 55.289 56.100 -0.449 0.000 0.851 150 R CB 1.428 31.088 30.300 -1.066 0.000 1.161 150 R HN 0.131 nan 8.270 nan 0.000 0.446 151 N N -0.185 118.546 118.700 0.051 0.000 3.185 151 N HA 0.085 4.825 4.740 -0.001 0.000 0.238 151 N C -0.692 174.982 175.510 0.272 0.000 1.451 151 N CA -1.045 52.093 53.050 0.147 0.000 0.888 151 N CB 0.866 39.453 38.487 0.167 0.000 1.413 151 N HN 0.202 nan 8.380 nan 0.000 0.511 152 K N -0.202 120.318 120.400 0.200 0.000 2.525 152 K HA 0.251 4.571 4.320 -0.001 0.000 0.192 152 K C 0.529 177.243 176.600 0.189 0.000 1.029 152 K CA 0.627 57.026 56.287 0.186 0.000 1.029 152 K CB -0.267 32.302 32.500 0.115 0.000 0.814 152 K HN 0.441 nan 8.250 nan 0.000 0.503 153 L N -0.371 120.992 121.223 0.234 0.000 2.609 153 L HA 0.140 4.479 4.340 -0.001 0.000 0.230 153 L C 0.777 177.974 176.870 0.546 0.000 1.087 153 L CA -0.386 54.626 54.840 0.288 0.000 0.874 153 L CB 0.246 42.418 42.059 0.189 0.000 1.114 153 L HN -0.031 nan 8.230 nan 0.000 0.488 154 R N 0.284 121.038 120.500 0.424 0.000 2.638 154 R HA 0.070 4.409 4.340 -0.001 0.000 0.268 154 R C -1.029 175.496 176.300 0.374 0.000 1.006 154 R CA 0.757 57.072 56.100 0.360 0.000 1.088 154 R CB 0.056 30.529 30.300 0.289 0.000 0.950 154 R HN 0.053 nan 8.270 nan 0.000 0.419 155 H N 1.418 120.594 119.070 0.177 0.000 2.996 155 H HA 0.313 4.869 4.556 -0.001 0.000 0.368 155 H C -1.382 173.968 175.328 0.036 0.000 1.185 155 H CA -0.796 55.343 56.048 0.151 0.000 1.160 155 H CB 1.237 31.163 29.762 0.274 0.000 1.820 155 H HN 0.390 nan 8.280 nan 0.000 0.547 156 L N 4.004 125.310 121.223 0.139 0.000 2.361 156 L HA 0.408 4.748 4.340 -0.001 0.000 0.278 156 L C -0.783 176.129 176.870 0.070 0.000 1.113 156 L CA -0.074 54.843 54.840 0.128 0.000 0.849 156 L CB -0.590 41.574 42.059 0.175 0.000 1.155 156 L HN 0.591 nan 8.230 nan 0.000 0.452 157 I N 2.149 122.677 120.570 -0.070 0.000 3.042 157 I HA 0.951 5.121 4.170 -0.001 0.000 0.310 157 I C -0.574 175.398 176.117 -0.242 0.000 1.117 157 I CA -0.422 60.686 61.300 -0.320 0.000 1.003 157 I CB 2.312 39.876 38.000 -0.727 0.000 1.228 157 I HN 0.609 nan 8.210 nan 0.000 0.443 158 S N 2.717 118.185 115.700 -0.387 0.000 2.537 158 S HA 0.898 5.368 4.470 -0.001 0.000 0.270 158 S C -0.880 173.440 174.600 -0.466 0.000 1.142 158 S CA -0.292 57.581 58.200 -0.545 0.000 0.870 158 S CB 1.429 64.132 63.200 -0.828 0.000 1.112 158 S HN 1.718 nan 8.310 nan 0.000 0.466 159 V N -0.516 119.125 119.914 -0.455 0.000 3.001 159 V HA 0.665 4.784 4.120 -0.001 0.000 0.314 159 V C -0.037 175.892 176.094 -0.275 0.000 1.099 159 V CA -1.338 60.781 62.300 -0.302 0.000 0.989 159 V CB 1.514 33.204 31.823 -0.221 0.000 1.040 159 V HN 1.181 nan 8.190 nan 0.000 0.434 160 K N 1.709 121.998 120.400 -0.186 0.000 2.511 160 K HA 0.113 4.433 4.320 -0.001 0.000 0.280 160 K C -0.267 176.289 176.600 -0.074 0.000 1.008 160 K CA -0.380 55.835 56.287 -0.121 0.000 1.050 160 K CB 0.400 32.858 32.500 -0.071 0.000 0.889 160 K HN 0.756 nan 8.250 nan 0.000 0.484 161 L N 4.838 126.030 121.223 -0.052 0.000 2.584 161 L HA 0.088 4.428 4.340 -0.001 0.000 0.272 161 L C 0.980 177.848 176.870 -0.002 0.000 1.195 161 L CA 2.046 56.877 54.840 -0.015 0.000 0.920 161 L CB 0.252 42.291 42.059 -0.034 0.000 1.173 161 L HN 0.964 nan 8.230 nan 0.000 0.489 162 G N 2.878 111.686 108.800 0.013 0.000 2.284 162 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.201 162 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.201 162 G C 0.167 175.076 174.900 0.015 0.000 0.998 162 G CA -0.246 44.862 45.100 0.014 0.000 0.651 162 G HN 0.547 nan 8.290 nan 0.000 0.489 163 K N 1.058 121.461 120.400 0.005 0.000 2.130 163 K HA 0.576 4.896 4.320 -0.001 0.000 0.268 163 K C 0.418 177.020 176.600 0.005 0.000 0.983 163 K CA -0.874 55.404 56.287 -0.016 0.000 0.893 163 K CB 1.548 34.017 32.500 -0.052 0.000 1.066 163 K HN 0.126 nan 8.250 nan 0.000 0.450 164 I N 4.359 124.924 120.570 -0.008 0.000 2.533 164 I HA 0.051 4.220 4.170 -0.001 0.000 0.284 164 I C -1.899 174.184 176.117 -0.057 0.000 1.109 164 I CA -2.846 58.458 61.300 0.006 0.000 1.412 164 I CB -0.022 37.985 38.000 0.012 0.000 1.396 164 I HN 0.161 nan 8.210 nan 0.000 0.543 165 P HA 0.115 nan 4.420 nan 0.000 0.263 165 P C -0.123 177.095 177.300 -0.137 0.000 1.601 165 P CA -0.129 62.874 63.100 -0.161 0.000 1.161 165 P CB -0.362 31.192 31.700 -0.244 0.000 1.730 166 T N -1.923 112.563 114.554 -0.113 0.000 2.937 166 T HA 0.271 4.621 4.350 -0.001 0.000 0.283 166 T C 1.385 176.048 174.700 -0.061 0.000 1.012 166 T CA -0.748 61.302 62.100 -0.083 0.000 0.997 166 T CB 0.484 69.307 68.868 -0.075 0.000 1.136 166 T HN -0.090 nan 8.240 nan 0.000 0.551 167 V N 0.698 120.598 119.914 -0.024 0.000 2.317 167 V HA -0.191 3.929 4.120 -0.001 0.000 0.251 167 V C 2.678 178.781 176.094 0.014 0.000 1.065 167 V CA 2.373 64.683 62.300 0.017 0.000 1.049 167 V CB -0.929 30.901 31.823 0.012 0.000 0.651 167 V HN 0.977 nan 8.190 nan 0.000 0.450 168 E N -0.839 119.346 120.200 -0.024 0.000 2.190 168 E HA -0.068 4.282 4.350 -0.001 0.000 0.191 168 E C 2.070 178.640 176.600 -0.050 0.000 0.978 168 E CA 0.370 56.749 56.400 -0.035 0.000 0.839 168 E CB -0.011 29.662 29.700 -0.045 0.000 0.787 168 E HN 0.504 nan 8.360 nan 0.000 0.473 169 N N 0.252 118.910 118.700 -0.069 0.000 2.270 169 N HA -0.015 4.725 4.740 -0.001 0.000 0.181 169 N C 0.174 175.614 175.510 -0.115 0.000 1.016 169 N CA 0.443 53.438 53.050 -0.091 0.000 0.870 169 N CB 0.101 38.528 38.487 -0.100 0.000 0.979 169 N HN -0.092 nan 8.380 nan 0.000 0.431 170 S N 0.339 115.964 115.700 -0.125 0.000 2.592 170 S HA 0.266 4.735 4.470 -0.001 0.000 0.271 170 S C 0.258 174.763 174.600 -0.158 0.000 1.326 170 S CA -0.438 57.638 58.200 -0.208 0.000 1.024 170 S CB 1.385 64.402 63.200 -0.304 0.000 0.921 170 S HN 0.129 nan 8.310 nan 0.000 0.527 171 I N 1.969 122.372 120.570 -0.279 0.000 2.474 171 I HA 0.451 4.620 4.170 -0.001 0.000 0.294 171 I C -1.460 174.411 176.117 -0.408 0.000 1.005 171 I CA -1.042 60.104 61.300 -0.257 0.000 1.113 171 I CB 0.938 38.730 38.000 -0.348 0.000 1.289 171 I HN 0.510 nan 8.210 nan 0.000 0.436 172 F N 6.154 125.871 119.950 -0.389 0.000 2.405 172 F HA 0.327 4.853 4.527 -0.001 0.000 0.355 172 F C 1.246 176.882 175.800 -0.273 0.000 1.121 172 F CA -0.411 57.431 58.000 -0.264 0.000 1.112 172 F CB 0.793 39.697 39.000 -0.160 0.000 1.126 172 F HN 0.534 nan 8.300 nan 0.000 0.481 173 H N 3.481 122.581 119.070 0.051 0.000 2.406 173 H HA 0.255 4.811 4.556 -0.001 0.000 0.304 173 H C 0.263 175.647 175.328 0.094 0.000 1.042 173 H CA 1.098 57.087 56.048 -0.098 0.000 1.360 173 H CB 0.698 30.273 29.762 -0.312 0.000 1.448 173 H HN 0.600 nan 8.280 nan 0.000 0.553 174 M N -1.499 118.283 119.600 0.303 0.000 2.853 174 M HA 0.595 5.075 4.480 -0.001 0.000 0.273 174 M C -1.649 174.590 176.300 -0.101 0.000 1.128 174 M CA -0.940 54.495 55.300 0.225 0.000 0.814 174 M CB 2.131 34.887 32.600 0.260 0.000 1.667 174 M HN -0.089 nan 8.290 nan 0.000 0.519 175 A N 1.608 124.185 122.820 -0.405 0.000 2.462 175 A HA 0.792 5.112 4.320 -0.001 0.000 0.243 175 A C 0.092 177.457 177.584 -0.364 0.000 1.076 175 A CA 0.407 51.965 52.037 -0.798 0.000 0.773 175 A CB -0.362 18.376 19.000 -0.437 0.000 1.010 175 A HN 2.073 nan 8.150 nan 0.000 0.493 176 A N 2.061 124.703 122.820 -0.296 0.000 2.585 176 A HA 0.519 4.838 4.320 -0.001 0.000 0.299 176 A C -0.350 177.176 177.584 -0.097 0.000 1.047 176 A CA -0.175 51.704 52.037 -0.264 0.000 0.723 176 A CB 0.163 19.077 19.000 -0.143 0.000 1.275 176 A HN 1.591 nan 8.150 nan 0.000 0.408 177 W N 1.222 122.536 121.300 0.023 0.000 2.846 177 W HA 0.577 5.237 4.660 -0.000 0.000 0.391 177 W C -0.001 176.551 176.519 0.054 0.000 1.011 177 W CA 0.249 57.617 57.345 0.038 0.000 1.832 177 W CB 0.195 29.683 29.460 0.047 0.000 1.151 177 W HN 0.924 nan 8.180 nan 0.000 0.582 178 S N 0.397 116.142 115.700 0.075 0.000 2.535 178 S HA 0.719 5.189 4.470 -0.001 0.000 0.272 178 S C -0.738 173.858 174.600 -0.006 0.000 1.149 178 S CA -0.093 58.166 58.200 0.097 0.000 0.888 178 S CB 1.459 64.738 63.200 0.132 0.000 1.110 178 S HN 0.299 nan 8.310 nan 0.000 0.463 179 G N 1.088 109.904 108.800 0.026 0.000 2.696 179 G HA2 0.740 4.699 3.960 -0.001 0.000 0.295 179 G HA3 0.740 4.699 3.960 -0.001 0.000 0.295 179 G C -1.279 173.546 174.900 -0.125 0.000 1.398 179 G CA -0.376 44.742 45.100 0.031 0.000 0.920 179 G HN 0.920 nan 8.290 nan 0.000 0.492 180 S N -1.163 114.465 115.700 -0.119 0.000 2.588 180 S HA 0.928 5.398 4.470 -0.001 0.000 0.269 180 S C -1.074 173.481 174.600 -0.076 0.000 1.157 180 S CA 0.306 58.319 58.200 -0.311 0.000 0.824 180 S CB 1.642 64.679 63.200 -0.272 0.000 1.126 180 S HN 2.322 nan 8.310 nan 0.000 0.464 181 A N 0.709 123.476 122.820 -0.087 0.000 2.605 181 A HA 0.799 5.118 4.320 -0.001 0.000 0.294 181 A C -0.770 176.850 177.584 0.061 0.000 1.062 181 A CA -0.240 51.722 52.037 -0.124 0.000 0.682 181 A CB 0.399 19.032 19.000 -0.612 0.000 1.278 181 A HN 2.111 nan 8.150 nan 0.000 0.410 182 c N -0.567 118.101 118.600 0.114 0.000 3.311 182 c HA 0.869 5.439 4.570 -0.001 0.000 0.325 182 c C -0.704 173.321 174.090 -0.109 0.000 1.352 182 c CA -0.790 55.605 56.329 0.111 0.000 1.308 182 c CB 0.675 43.216 42.510 0.052 0.000 1.619 182 c HN 1.262 nan 8.230 nan 0.000 0.469 183 H N 0.467 119.259 119.070 -0.464 0.000 2.505 183 H HA 0.499 5.055 4.556 -0.001 0.000 0.338 183 H C 0.350 175.511 175.328 -0.278 0.000 1.057 183 H CA -0.094 55.535 56.048 -0.698 0.000 1.202 183 H CB 1.372 30.346 29.762 -1.313 0.000 1.466 183 H HN 0.847 nan 8.280 nan 0.000 0.499 184 D N 2.713 123.072 120.400 -0.069 0.000 2.340 184 D HA 0.124 4.764 4.640 -0.001 0.000 0.220 184 D C 1.561 178.039 176.300 0.296 0.000 1.039 184 D CA 0.645 54.721 54.000 0.127 0.000 0.866 184 D CB 0.428 41.327 40.800 0.164 0.000 0.913 184 D HN 0.847 nan 8.370 nan 0.000 0.523 185 G N 0.260 109.291 108.800 0.384 0.000 2.284 185 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.216 185 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.216 185 G C 1.202 176.239 174.900 0.229 0.000 1.009 185 G CA 0.256 45.519 45.100 0.271 0.000 0.625 185 G HN 0.409 nan 8.290 nan 0.000 0.501 186 K N -0.290 120.189 120.400 0.131 0.000 2.367 186 K HA 0.417 4.736 4.320 -0.001 0.000 0.198 186 K C 0.573 177.073 176.600 -0.167 0.000 1.132 186 K CA 0.897 57.180 56.287 -0.008 0.000 0.941 186 K CB 0.722 33.165 32.500 -0.094 0.000 1.052 186 K HN 0.281 nan 8.250 nan 0.000 0.507 187 E N -0.972 118.896 120.200 -0.553 0.000 2.423 187 E HA 0.209 4.559 4.350 -0.001 0.000 0.280 187 E C -1.945 174.015 176.600 -1.066 0.000 1.030 187 E CA -0.715 55.221 56.400 -0.773 0.000 0.812 187 E CB 0.633 29.863 29.700 -0.783 0.000 1.313 187 E HN -0.023 nan 8.360 nan 0.000 0.456 188 W N 1.191 122.063 121.300 -0.714 0.000 2.315 188 W HA 0.476 5.136 4.660 -0.001 0.000 0.316 188 W C -0.048 176.113 176.519 -0.598 0.000 1.211 188 W CA -0.130 56.845 57.345 -0.617 0.000 1.201 188 W CB 1.721 30.802 29.460 -0.631 0.000 1.184 188 W HN 0.185 nan 8.180 nan 0.000 0.544 189 T N 3.491 117.930 114.554 -0.192 0.000 2.797 189 T HA 0.395 4.745 4.350 -0.001 0.000 0.279 189 T C -1.325 173.224 174.700 -0.252 0.000 0.991 189 T CA -0.464 61.590 62.100 -0.076 0.000 0.979 189 T CB 0.405 69.310 68.868 0.062 0.000 0.943 189 T HN 0.062 nan 8.240 nan 0.000 0.444 190 Y N 2.144 122.477 120.300 0.055 0.000 2.350 190 Y HA 0.658 5.207 4.550 -0.001 0.000 0.338 190 Y C -0.135 175.755 175.900 -0.015 0.000 0.961 190 Y CA -1.140 56.936 58.100 -0.040 0.000 1.100 190 Y CB 1.092 39.483 38.460 -0.115 0.000 1.179 190 Y HN 0.474 nan 8.280 nan 0.000 0.454 191 I N 2.286 122.915 120.570 0.099 0.000 2.509 191 I HA 0.778 4.948 4.170 -0.001 0.000 0.293 191 I C 0.040 176.170 176.117 0.021 0.000 1.020 191 I CA -0.354 60.969 61.300 0.040 0.000 1.088 191 I CB 2.255 40.239 38.000 -0.027 0.000 1.267 191 I HN 0.779 nan 8.210 nan 0.000 0.430 192 G N 4.954 113.750 108.800 -0.007 0.000 2.740 192 G HA2 0.608 4.568 3.960 -0.001 0.000 0.296 192 G HA3 0.608 4.568 3.960 -0.001 0.000 0.296 192 G C -1.632 173.163 174.900 -0.175 0.000 1.439 192 G CA -0.420 44.637 45.100 -0.072 0.000 1.066 192 G HN 0.311 nan 8.290 nan 0.000 0.527 193 V N 2.157 121.887 119.914 -0.308 0.000 2.427 193 V HA 0.597 4.716 4.120 -0.001 0.000 0.286 193 V C -0.485 175.032 176.094 -0.960 0.000 1.034 193 V CA -0.396 61.606 62.300 -0.496 0.000 0.893 193 V CB 1.635 33.190 31.823 -0.447 0.000 0.982 193 V HN 0.787 nan 8.190 nan 0.000 0.452 194 D N 1.481 121.422 120.400 -0.764 0.000 2.592 194 D HA 0.800 5.440 4.640 -0.001 0.000 0.263 194 D C 0.036 176.182 176.300 -0.257 0.000 1.132 194 D CA 0.941 54.536 54.000 -0.675 0.000 0.996 194 D CB 2.246 42.856 40.800 -0.317 0.000 1.442 194 D HN 0.976 nan 8.370 nan 0.000 0.486 195 G N 0.367 109.235 108.800 0.113 0.000 2.566 195 G HA2 0.004 3.964 3.960 -0.001 0.000 0.599 195 G HA3 0.004 3.964 3.960 -0.001 0.000 0.599 195 G C -2.686 172.459 174.900 0.409 0.000 1.292 195 G CA -0.572 44.663 45.100 0.226 0.000 0.922 195 G HN 0.506 nan 8.290 nan 0.000 0.514 196 P HA 0.295 nan 4.420 nan 0.000 0.272 196 P C 0.061 177.472 177.300 0.184 0.000 1.223 196 P CA 0.011 63.217 63.100 0.176 0.000 0.784 196 P CB 0.714 32.478 31.700 0.107 0.000 0.923 197 D N 0.719 121.168 120.400 0.083 0.000 2.149 197 D HA -0.179 4.461 4.640 -0.001 0.000 0.198 197 D C 1.552 177.890 176.300 0.064 0.000 0.990 197 D CA 1.766 55.790 54.000 0.040 0.000 0.839 197 D CB -0.610 40.166 40.800 -0.040 0.000 0.948 197 D HN 0.647 nan 8.370 nan 0.000 0.460 198 N N -1.135 117.597 118.700 0.053 0.000 2.412 198 N HA -0.074 4.666 4.740 -0.001 0.000 0.184 198 N C 0.261 175.804 175.510 0.056 0.000 1.101 198 N CA 0.149 53.224 53.050 0.041 0.000 0.881 198 N CB 0.281 38.783 38.487 0.025 0.000 0.969 198 N HN -0.142 nan 8.380 nan 0.000 0.459 199 N N 0.254 119.007 118.700 0.088 0.000 2.679 199 N HA 0.278 5.018 4.740 -0.001 0.000 0.240 199 N C -1.500 174.090 175.510 0.133 0.000 1.537 199 N CA -0.246 52.864 53.050 0.100 0.000 0.793 199 N CB 1.044 39.579 38.487 0.080 0.000 1.391 199 N HN 0.359 nan 8.380 nan 0.000 0.524 200 A N 0.383 123.294 122.820 0.151 0.000 2.257 200 A HA 0.773 5.092 4.320 -0.001 0.000 0.289 200 A C -0.673 176.943 177.584 0.054 0.000 1.095 200 A CA -0.310 51.818 52.037 0.152 0.000 0.836 200 A CB 0.674 19.850 19.000 0.293 0.000 1.111 200 A HN 0.391 nan 8.150 nan 0.000 0.497 201 L N 0.227 121.420 121.223 -0.051 0.000 2.516 201 L HA 0.511 4.851 4.340 -0.001 0.000 0.267 201 L C -1.083 175.698 176.870 -0.147 0.000 0.957 201 L CA -0.203 54.564 54.840 -0.121 0.000 0.860 201 L CB 1.685 43.660 42.059 -0.141 0.000 1.265 201 L HN 0.725 nan 8.230 nan 0.000 0.403 202 L N 5.136 126.308 121.223 -0.086 0.000 2.305 202 L HA 0.500 4.840 4.340 -0.001 0.000 0.281 202 L C -0.748 176.093 176.870 -0.048 0.000 1.085 202 L CA -0.083 54.721 54.840 -0.059 0.000 0.813 202 L CB 0.328 42.400 42.059 0.022 0.000 1.157 202 L HN 0.635 nan 8.230 nan 0.000 0.436 203 K N 6.494 126.870 120.400 -0.039 0.000 2.378 203 K HA 0.573 4.893 4.320 -0.001 0.000 0.252 203 K C -1.333 175.308 176.600 0.069 0.000 0.931 203 K CA -0.613 55.683 56.287 0.015 0.000 0.794 203 K CB 2.511 35.017 32.500 0.011 0.000 1.181 203 K HN 0.515 nan 8.250 nan 0.000 0.425 204 I N 2.360 122.996 120.570 0.110 0.000 2.436 204 I HA 0.294 4.464 4.170 -0.001 0.000 0.289 204 I C -0.564 175.659 176.117 0.178 0.000 1.010 204 I CA -0.759 60.611 61.300 0.117 0.000 1.098 204 I CB 1.847 39.883 38.000 0.061 0.000 1.266 204 I HN 0.383 nan 8.210 nan 0.000 0.434 205 K N 5.870 126.377 120.400 0.179 0.000 2.307 205 K HA 0.342 4.661 4.320 -0.001 0.000 0.263 205 K C -1.637 175.105 176.600 0.237 0.000 0.973 205 K CA -0.584 55.768 56.287 0.109 0.000 0.846 205 K CB 1.172 33.660 32.500 -0.020 0.000 1.100 205 K HN 0.466 nan 8.250 nan 0.000 0.438 206 Y N 5.072 125.401 120.300 0.050 0.000 2.417 206 Y HA 0.345 4.894 4.550 -0.001 0.000 0.336 206 Y C 0.651 176.599 175.900 0.080 0.000 0.961 206 Y CA 0.807 58.936 58.100 0.049 0.000 1.215 206 Y CB 0.764 39.236 38.460 0.021 0.000 1.120 206 Y HN 1.001 nan 8.280 nan 0.000 0.499 207 G N 4.955 113.695 108.800 -0.101 0.000 2.596 207 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.304 207 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.304 207 G C 0.930 175.887 174.900 0.096 0.000 1.189 207 G CA 0.624 45.731 45.100 0.011 0.000 0.986 207 G HN 0.523 nan 8.290 nan 0.000 0.548 208 E N 1.353 121.563 120.200 0.018 0.000 2.216 208 E HA 0.307 4.656 4.350 -0.001 0.000 0.192 208 E C 1.629 178.158 176.600 -0.118 0.000 0.988 208 E CA 0.926 57.303 56.400 -0.039 0.000 0.834 208 E CB -0.244 29.454 29.700 -0.004 0.000 0.772 208 E HN 0.984 nan 8.360 nan 0.000 0.479 209 A N 1.229 124.026 122.820 -0.039 0.000 2.320 209 A HA 0.321 4.641 4.320 -0.001 0.000 0.287 209 A C -0.852 176.705 177.584 -0.044 0.000 1.181 209 A CA -0.364 51.675 52.037 0.003 0.000 0.831 209 A CB -0.177 18.881 19.000 0.097 0.000 1.102 209 A HN -0.025 nan 8.150 nan 0.000 0.513 210 Y N 1.716 122.081 120.300 0.107 0.000 2.402 210 Y HA 0.267 4.817 4.550 -0.001 0.000 0.333 210 Y C 1.748 177.699 175.900 0.084 0.000 1.076 210 Y CA 0.988 59.145 58.100 0.095 0.000 1.299 210 Y CB 1.012 39.511 38.460 0.066 0.000 1.197 210 Y HN 0.793 nan 8.280 nan 0.000 0.517 211 T N -2.815 111.858 114.554 0.198 0.000 2.966 211 T HA 0.262 4.612 4.350 -0.001 0.000 0.254 211 T C -0.151 174.601 174.700 0.087 0.000 0.961 211 T CA 0.070 62.244 62.100 0.124 0.000 0.915 211 T CB 0.523 69.449 68.868 0.096 0.000 1.186 211 T HN 0.493 nan 8.240 nan 0.000 0.505 212 D N 0.355 120.810 120.400 0.091 0.000 2.725 212 D HA 0.533 5.173 4.640 -0.001 0.000 0.292 212 D C -1.287 175.044 176.300 0.053 0.000 1.288 212 D CA 0.092 54.129 54.000 0.061 0.000 0.784 212 D CB 1.918 42.740 40.800 0.036 0.000 1.308 212 D HN 0.354 nan 8.370 nan 0.000 0.429 213 T N -2.198 112.376 114.554 0.034 0.000 2.787 213 T HA 0.697 5.046 4.350 -0.001 0.000 0.297 213 T C -1.634 173.099 174.700 0.056 0.000 1.221 213 T CA -0.660 61.439 62.100 -0.002 0.000 1.006 213 T CB 1.579 70.378 68.868 -0.115 0.000 1.328 213 T HN 0.353 nan 8.240 nan 0.000 0.509 214 Y N 0.357 120.559 120.300 -0.164 0.000 2.441 214 Y HA 0.478 5.027 4.550 -0.001 0.000 0.334 214 Y C -0.685 175.129 175.900 -0.142 0.000 1.061 214 Y CA -0.799 57.240 58.100 -0.101 0.000 1.032 214 Y CB 1.562 39.996 38.460 -0.043 0.000 1.266 214 Y HN 0.847 nan 8.280 nan 0.000 0.441 215 H N 2.475 121.316 119.070 -0.382 0.000 2.481 215 H HA 0.204 4.759 4.556 -0.001 0.000 0.339 215 H C -0.138 175.152 175.328 -0.063 0.000 1.131 215 H CA -0.117 55.826 56.048 -0.175 0.000 1.301 215 H CB 2.064 31.722 29.762 -0.173 0.000 1.476 215 H HN 0.625 nan 8.280 nan 0.000 0.529 216 S N 2.459 118.260 115.700 0.168 0.000 2.544 216 S HA -0.076 4.394 4.470 -0.001 0.000 0.290 216 S C 0.709 175.398 174.600 0.147 0.000 1.276 216 S CA -0.090 58.191 58.200 0.134 0.000 1.075 216 S CB -0.223 63.026 63.200 0.082 0.000 0.849 216 S HN 0.650 nan 8.310 nan 0.000 0.494 217 Y N 2.603 122.951 120.300 0.080 0.000 2.481 217 Y HA 0.679 5.229 4.550 -0.000 0.000 0.247 217 Y C 1.147 177.085 175.900 0.063 0.000 1.151 217 Y CA -0.072 58.069 58.100 0.068 0.000 1.238 217 Y CB -0.071 38.461 38.460 0.120 0.000 1.179 217 Y HN 0.626 nan 8.280 nan 0.000 0.524 218 A N 0.399 123.057 122.820 -0.269 0.000 2.600 218 A HA 0.233 4.553 4.320 -0.001 0.000 0.252 218 A C 0.422 177.942 177.584 -0.107 0.000 1.200 218 A CA -0.094 51.837 52.037 -0.176 0.000 0.981 218 A CB -0.630 18.198 19.000 -0.286 0.000 1.207 218 A HN 0.479 nan 8.150 nan 0.000 0.577 219 N N 0.312 118.963 118.700 -0.081 0.000 2.721 219 N HA -0.186 4.553 4.740 -0.001 0.000 0.249 219 N C -0.424 175.071 175.510 -0.025 0.000 1.072 219 N CA 0.930 53.965 53.050 -0.025 0.000 0.710 219 N CB -0.850 37.633 38.487 -0.005 0.000 0.993 219 N HN 0.405 nan 8.380 nan 0.000 0.547 220 N N 0.745 119.416 118.700 -0.047 0.000 2.732 220 N HA 0.275 5.015 4.740 -0.001 0.000 0.235 220 N C -0.908 174.591 175.510 -0.018 0.000 1.466 220 N CA -0.323 52.709 53.050 -0.030 0.000 0.751 220 N CB 0.104 38.568 38.487 -0.040 0.000 1.317 220 N HN 0.298 nan 8.380 nan 0.000 0.525 221 I N 0.394 120.988 120.570 0.039 0.000 6.382 221 I HA -0.298 3.872 4.170 -0.001 0.000 0.126 221 I C -0.124 176.081 176.117 0.146 0.000 1.824 221 I CA -0.105 61.264 61.300 0.115 0.000 2.038 221 I CB -0.880 37.137 38.000 0.028 0.000 3.480 221 I HN 0.292 nan 8.210 nan 0.000 0.169 222 L N 3.688 124.994 121.223 0.137 0.000 2.543 222 L HA 0.313 4.653 4.340 -0.001 0.000 0.285 222 L C 0.638 177.602 176.870 0.156 0.000 1.236 222 L CA 1.307 56.202 54.840 0.092 0.000 0.871 222 L CB 0.328 42.441 42.059 0.090 0.000 1.121 222 L HN 0.394 nan 8.230 nan 0.000 0.501 223 R N 2.006 122.565 120.500 0.098 0.000 2.710 223 R HA 0.614 4.954 4.340 -0.001 0.000 0.270 223 R C -0.950 175.363 176.300 0.021 0.000 1.021 223 R CA -0.347 55.813 56.100 0.101 0.000 0.889 223 R CB 2.014 32.381 30.300 0.112 0.000 1.243 223 R HN 0.790 nan 8.270 nan 0.000 0.464 224 T N -1.135 113.416 114.554 -0.004 0.000 2.591 224 T HA 0.200 4.550 4.350 -0.001 0.000 0.274 224 T C 0.102 174.754 174.700 -0.079 0.000 0.945 224 T CA -0.352 61.704 62.100 -0.074 0.000 1.087 224 T CB 1.525 70.329 68.868 -0.107 0.000 1.416 224 T HN 0.564 nan 8.240 nan 0.000 0.514 225 Q N 0.013 119.727 119.800 -0.144 0.000 2.187 225 Q HA 0.069 4.408 4.340 -0.001 0.000 0.199 225 Q C -0.186 175.710 176.000 -0.174 0.000 0.957 225 Q CA 0.733 56.440 55.803 -0.160 0.000 0.857 225 Q CB 0.180 28.798 28.738 -0.200 0.000 0.929 225 Q HN 0.618 nan 8.270 nan 0.000 0.453 226 E N 0.067 120.127 120.200 -0.234 0.000 2.791 226 E HA -0.171 4.178 4.350 -0.001 0.000 0.271 226 E C -0.530 175.724 176.600 -0.578 0.000 1.044 226 E CA 1.191 57.443 56.400 -0.248 0.000 0.814 226 E CB -2.258 27.486 29.700 0.073 0.000 1.400 226 E HN 0.463 nan 8.360 nan 0.000 0.423 227 S N -2.598 112.550 115.700 -0.921 0.000 2.643 227 S HA 0.762 5.232 4.470 -0.001 0.000 0.270 227 S C -0.245 173.875 174.600 -0.801 0.000 1.166 227 S CA -0.628 57.001 58.200 -0.952 0.000 0.815 227 S CB 1.789 64.882 63.200 -0.179 0.000 1.139 227 S HN 0.669 nan 8.310 nan 0.000 0.472 228 A N 0.530 123.190 122.820 -0.267 0.000 2.531 228 A HA 0.492 4.812 4.320 -0.001 0.000 0.236 228 A C 0.957 178.515 177.584 -0.044 0.000 1.062 228 A CA -0.044 51.988 52.037 -0.007 0.000 0.760 228 A CB -1.343 17.801 19.000 0.241 0.000 0.995 228 A HN 1.651 nan 8.150 nan 0.000 0.501 229 c N 1.548 120.130 118.600 -0.030 0.000 2.480 229 c HA 0.634 5.204 4.570 -0.001 0.000 0.344 229 c C 0.187 174.302 174.090 0.040 0.000 1.380 229 c CA -1.320 55.002 56.329 -0.012 0.000 2.386 229 c CB 0.150 42.642 42.510 -0.030 0.000 2.210 229 c HN 0.790 nan 8.230 nan 0.000 0.640 230 N N -0.243 118.482 118.700 0.041 0.000 2.410 230 N HA 0.440 5.179 4.740 -0.001 0.000 0.287 230 N C -1.484 174.154 175.510 0.213 0.000 1.044 230 N CA -0.158 52.935 53.050 0.073 0.000 0.881 230 N CB 1.784 40.117 38.487 -0.257 0.000 1.405 230 N HN 0.740 nan 8.380 nan 0.000 0.490 231 c N 2.230 120.997 118.600 0.279 0.000 2.435 231 c HA 0.712 5.282 4.570 -0.001 0.000 0.333 231 c C 0.401 174.593 174.090 0.170 0.000 1.202 231 c CA -0.760 55.677 56.329 0.180 0.000 1.830 231 c CB 0.542 43.069 42.510 0.029 0.000 2.326 231 c HN 0.709 nan 8.230 nan 0.000 0.507 232 I N 0.891 121.460 120.570 -0.001 0.000 2.680 232 I HA 0.539 4.708 4.170 -0.001 0.000 0.291 232 I C 0.808 176.612 176.117 -0.522 0.000 1.244 232 I CA 0.379 61.481 61.300 -0.330 0.000 1.042 232 I CB 1.642 39.499 38.000 -0.238 0.000 1.277 232 I HN 0.943 nan 8.210 nan 0.000 0.423 233 G N 4.486 112.686 108.800 -1.000 0.000 2.309 233 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.286 233 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.286 233 G C 1.077 175.270 174.900 -1.179 0.000 1.002 233 G CA 0.849 45.480 45.100 -0.782 0.000 0.786 233 G HN 2.098 nan 8.290 nan 0.000 0.511 234 G N -1.737 106.361 108.800 -1.170 0.000 2.195 234 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.224 234 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.224 234 G C 0.028 174.457 174.900 -0.785 0.000 0.990 234 G CA 0.276 44.444 45.100 -1.555 0.000 0.639 234 G HN 0.981 nan 8.290 nan 0.000 0.514 235 N N 0.520 118.917 118.700 -0.504 0.000 2.425 235 N HA 0.489 5.229 4.740 -0.001 0.000 0.268 235 N C -0.297 175.036 175.510 -0.295 0.000 0.991 235 N CA 0.103 52.911 53.050 -0.403 0.000 0.931 235 N CB 1.429 39.715 38.487 -0.335 0.000 1.130 235 N HN 0.224 nan 8.380 nan 0.000 0.493 236 c N 2.755 121.154 118.600 -0.335 0.000 2.319 236 c HA 0.453 5.022 4.570 -0.001 0.000 0.335 236 c C -0.080 173.853 174.090 -0.261 0.000 1.274 236 c CA -0.776 55.452 56.329 -0.168 0.000 1.806 236 c CB -1.151 41.290 42.510 -0.115 0.000 2.329 236 c HN 0.571 nan 8.230 nan 0.000 0.524 237 Y N 2.464 122.724 120.300 -0.067 0.000 2.360 237 Y HA 0.710 5.260 4.550 -0.001 0.000 0.337 237 Y C -0.042 175.857 175.900 -0.002 0.000 1.039 237 Y CA -0.776 57.302 58.100 -0.037 0.000 1.109 237 Y CB 1.263 39.686 38.460 -0.062 0.000 1.201 237 Y HN 0.505 nan 8.280 nan 0.000 0.458 238 L N 4.783 126.106 121.223 0.167 0.000 2.505 238 L HA 0.452 4.792 4.340 -0.001 0.000 0.266 238 L C -1.146 175.579 176.870 -0.242 0.000 0.954 238 L CA -0.860 53.967 54.840 -0.022 0.000 0.852 238 L CB 1.814 43.803 42.059 -0.116 0.000 1.282 238 L HN 0.704 nan 8.230 nan 0.000 0.403 239 M N 6.248 125.533 119.600 -0.525 0.000 2.217 239 M HA 0.477 4.956 4.480 -0.001 0.000 0.354 239 M C -0.837 175.179 176.300 -0.473 0.000 1.225 239 M CA -0.192 54.521 55.300 -0.978 0.000 1.137 239 M CB 0.591 32.654 32.600 -0.896 0.000 1.576 239 M HN 0.712 nan 8.290 nan 0.000 0.461 240 I N 0.644 120.969 120.570 -0.408 0.000 3.042 240 I HA 0.780 4.949 4.170 -0.001 0.000 0.310 240 I C -0.916 175.165 176.117 -0.060 0.000 1.117 240 I CA -0.626 60.572 61.300 -0.169 0.000 1.003 240 I CB 2.556 40.504 38.000 -0.085 0.000 1.228 240 I HN 0.609 nan 8.210 nan 0.000 0.443 241 T N 0.915 115.491 114.554 0.036 0.000 2.853 241 T HA 0.438 4.788 4.350 -0.001 0.000 0.311 241 T C -2.129 172.565 174.700 -0.010 0.000 1.307 241 T CA -0.264 61.876 62.100 0.067 0.000 1.019 241 T CB 1.860 70.717 68.868 -0.018 0.000 1.264 241 T HN 0.876 nan 8.240 nan 0.000 0.497 242 D N 0.144 120.454 120.400 -0.150 0.000 2.977 242 D HA 0.675 5.314 4.640 -0.001 0.000 0.220 242 D C -0.300 175.843 176.300 -0.263 0.000 1.267 242 D CA 0.714 54.513 54.000 -0.335 0.000 0.884 242 D CB 1.729 41.978 40.800 -0.918 0.000 1.667 242 D HN 1.079 nan 8.370 nan 0.000 0.536 243 G N 0.796 109.495 108.800 -0.168 0.000 2.369 243 G HA2 0.296 4.256 3.960 -0.001 0.000 0.307 243 G HA3 0.296 4.256 3.960 -0.001 0.000 0.307 243 G C -1.045 173.814 174.900 -0.070 0.000 1.327 243 G CA -0.322 44.709 45.100 -0.115 0.000 0.963 243 G HN 0.454 nan 8.290 nan 0.000 0.590 244 S N -0.291 115.390 115.700 -0.031 0.000 2.533 244 S HA 0.481 4.951 4.470 -0.001 0.000 0.282 244 S C 1.814 176.441 174.600 0.045 0.000 1.304 244 S CA 0.935 59.138 58.200 0.004 0.000 1.063 244 S CB 0.867 64.080 63.200 0.021 0.000 0.881 244 S HN 2.075 nan 8.310 nan 0.000 0.493 245 A N 4.270 127.123 122.820 0.055 0.000 2.076 245 A HA -0.002 4.317 4.320 -0.001 0.000 0.220 245 A C 1.938 179.578 177.584 0.094 0.000 1.160 245 A CA 1.739 53.844 52.037 0.114 0.000 0.653 245 A CB -0.413 18.620 19.000 0.055 0.000 0.801 245 A HN 0.790 nan 8.150 nan 0.000 0.455 246 S N -1.689 114.025 115.700 0.024 0.000 2.539 246 S HA 0.453 4.922 4.470 -0.001 0.000 0.221 246 S C 0.864 175.413 174.600 -0.085 0.000 0.987 246 S CA 0.165 58.326 58.200 -0.065 0.000 0.929 246 S CB 0.594 63.766 63.200 -0.048 0.000 0.832 246 S HN 0.816 nan 8.310 nan 0.000 0.492 247 G N 1.190 110.007 108.800 0.029 0.000 3.198 247 G HA2 0.482 4.442 3.960 -0.001 0.000 0.166 247 G HA3 0.482 4.442 3.960 -0.001 0.000 0.166 247 G C -1.081 173.992 174.900 0.289 0.000 1.134 247 G CA -0.658 44.522 45.100 0.134 0.000 0.941 247 G HN 0.147 nan 8.290 nan 0.000 0.639 248 I N 1.919 122.629 120.570 0.235 0.000 2.471 248 I HA 0.382 4.552 4.170 -0.001 0.000 0.286 248 I C -0.238 175.871 176.117 -0.014 0.000 1.079 248 I CA 0.167 61.574 61.300 0.178 0.000 1.398 248 I CB 0.613 38.684 38.000 0.118 0.000 1.403 248 I HN 0.091 nan 8.210 nan 0.000 0.530 249 S N 5.671 121.265 115.700 -0.177 0.000 2.279 249 S HA 0.233 4.702 4.470 -0.001 0.000 0.176 249 S C -0.155 174.373 174.600 -0.119 0.000 1.554 249 S CA -0.720 57.316 58.200 -0.272 0.000 1.242 249 S CB 0.375 63.211 63.200 -0.606 0.000 1.163 249 S HN 0.497 nan 8.310 nan 0.000 0.449 250 E N 2.186 122.406 120.200 0.033 0.000 2.166 250 E HA 0.166 4.516 4.350 -0.001 0.000 0.279 250 E C 0.668 177.392 176.600 0.206 0.000 1.095 250 E CA -0.402 56.075 56.400 0.128 0.000 0.888 250 E CB 0.283 30.086 29.700 0.171 0.000 1.041 250 E HN 0.731 nan 8.360 nan 0.000 0.414 251 C N 3.227 122.606 119.300 0.132 0.000 2.580 251 C HA 0.568 5.028 4.460 -0.001 0.000 0.371 251 C C 0.301 175.343 174.990 0.087 0.000 1.308 251 C CA -0.802 58.276 59.018 0.101 0.000 2.428 251 C CB 0.216 27.945 27.740 -0.019 0.000 2.529 251 C HN 0.774 nan 8.230 nan 0.000 0.657 252 R N 0.623 121.096 120.500 -0.045 0.000 2.905 252 R HA 0.765 5.104 4.340 -0.001 0.000 0.260 252 R C -1.651 174.470 176.300 -0.298 0.000 1.086 252 R CA -0.533 55.489 56.100 -0.130 0.000 0.978 252 R CB 1.105 31.213 30.300 -0.320 0.000 1.215 252 R HN 0.669 nan 8.270 nan 0.000 0.480 253 F N 0.535 120.342 119.950 -0.239 0.000 2.532 253 F HA 0.514 5.041 4.527 -0.001 0.000 0.321 253 F C -0.299 175.325 175.800 -0.292 0.000 1.089 253 F CA -0.828 57.055 58.000 -0.195 0.000 0.926 253 F CB 1.795 40.740 39.000 -0.090 0.000 1.168 253 F HN 0.027 nan 8.300 nan 0.000 0.459 254 L N 2.531 123.677 121.223 -0.128 0.000 2.342 254 L HA 0.548 4.888 4.340 -0.001 0.000 0.271 254 L C -0.689 176.053 176.870 -0.213 0.000 1.008 254 L CA -1.021 53.667 54.840 -0.253 0.000 0.818 254 L CB 2.245 44.083 42.059 -0.369 0.000 1.296 254 L HN 0.508 nan 8.230 nan 0.000 0.427 255 K N 3.472 123.689 120.400 -0.306 0.000 2.394 255 K HA 0.645 4.965 4.320 -0.001 0.000 0.260 255 K C -1.426 174.939 176.600 -0.391 0.000 0.967 255 K CA -0.372 55.601 56.287 -0.523 0.000 0.855 255 K CB 1.109 33.285 32.500 -0.539 0.000 1.101 255 K HN 0.516 nan 8.250 nan 0.000 0.433 256 I N 3.850 124.183 120.570 -0.396 0.000 2.433 256 I HA 0.463 4.632 4.170 -0.001 0.000 0.292 256 I C -0.460 175.468 176.117 -0.316 0.000 1.001 256 I CA -0.944 60.185 61.300 -0.285 0.000 1.119 256 I CB 2.001 39.871 38.000 -0.215 0.000 1.289 256 I HN 0.567 nan 8.210 nan 0.000 0.438 257 R N 5.181 125.501 120.500 -0.300 0.000 2.515 257 R HA 0.280 4.619 4.340 -0.001 0.000 0.291 257 R C -0.518 175.550 176.300 -0.386 0.000 1.046 257 R CA -0.374 55.519 56.100 -0.345 0.000 0.914 257 R CB 1.195 31.308 30.300 -0.312 0.000 1.191 257 R HN 0.747 nan 8.270 nan 0.000 0.435 258 E N 2.503 122.369 120.200 -0.557 0.000 2.365 258 E HA -0.292 4.058 4.350 -0.001 0.000 0.237 258 E C 0.560 176.558 176.600 -1.003 0.000 1.238 258 E CA 1.036 56.777 56.400 -1.098 0.000 0.718 258 E CB -0.956 28.438 29.700 -0.510 0.000 1.218 258 E HN 1.143 nan 8.360 nan 0.000 0.387 259 G N -0.310 108.114 108.800 -0.627 0.000 2.175 259 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.244 259 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.244 259 G C 0.173 174.995 174.900 -0.130 0.000 0.982 259 G CA 0.357 45.317 45.100 -0.233 0.000 0.641 259 G HN 0.266 nan 8.290 nan 0.000 0.527 260 R N -0.169 120.232 120.500 -0.166 0.000 2.460 260 R HA 0.611 4.950 4.340 -0.001 0.000 0.303 260 R C 0.138 176.368 176.300 -0.117 0.000 0.968 260 R CA -0.973 55.067 56.100 -0.099 0.000 0.889 260 R CB 1.460 31.715 30.300 -0.075 0.000 1.123 260 R HN 0.222 nan 8.270 nan 0.000 0.455 261 I N 4.802 125.324 120.570 -0.079 0.000 2.483 261 I HA -0.040 4.129 4.170 -0.001 0.000 0.291 261 I C 1.708 177.774 176.117 -0.086 0.000 1.112 261 I CA 0.422 61.663 61.300 -0.098 0.000 1.350 261 I CB 0.310 38.280 38.000 -0.049 0.000 1.419 261 I HN 0.683 nan 8.210 nan 0.000 0.523 262 I N 2.706 123.200 120.570 -0.126 0.000 3.941 262 I HA 0.326 4.496 4.170 -0.001 0.000 0.321 262 I C 0.602 176.666 176.117 -0.089 0.000 1.284 262 I CA 0.179 61.420 61.300 -0.100 0.000 1.226 262 I CB 0.106 38.035 38.000 -0.118 0.000 1.045 262 I HN 0.428 nan 8.210 nan 0.000 0.420 263 K N 1.474 121.801 120.400 -0.121 0.000 2.562 263 K HA 0.444 4.764 4.320 -0.001 0.000 0.267 263 K C -1.419 175.088 176.600 -0.155 0.000 0.938 263 K CA -0.524 55.702 56.287 -0.101 0.000 0.840 263 K CB 2.553 35.002 32.500 -0.085 0.000 1.390 263 K HN 0.082 nan 8.250 nan 0.000 0.428 264 E N 2.653 122.756 120.200 -0.162 0.000 2.171 264 E HA 0.398 4.748 4.350 -0.001 0.000 0.271 264 E C -0.936 175.377 176.600 -0.478 0.000 0.916 264 E CA -0.629 55.552 56.400 -0.365 0.000 0.774 264 E CB 1.903 31.385 29.700 -0.364 0.000 1.128 264 E HN 0.317 nan 8.360 nan 0.000 0.403 265 I N 3.083 123.341 120.570 -0.520 0.000 2.406 265 I HA 0.294 4.463 4.170 -0.001 0.000 0.290 265 I C -1.009 174.813 176.117 -0.491 0.000 0.999 265 I CA -0.636 60.459 61.300 -0.343 0.000 1.124 265 I CB 0.848 38.810 38.000 -0.064 0.000 1.289 265 I HN 0.400 nan 8.210 nan 0.000 0.441 266 F N 6.630 126.610 119.950 0.051 0.000 2.332 266 F HA 0.493 5.020 4.527 -0.001 0.000 0.368 266 F C -2.050 173.788 175.800 0.063 0.000 1.110 266 F CA -2.292 55.736 58.000 0.046 0.000 1.087 266 F CB 0.336 39.347 39.000 0.018 0.000 1.235 266 F HN 0.205 nan 8.300 nan 0.000 0.470 267 P HA 0.224 nan 4.420 nan 0.000 0.271 267 P C -0.037 177.347 177.300 0.140 0.000 1.233 267 P CA -0.219 62.978 63.100 0.162 0.000 0.789 267 P CB 0.747 32.559 31.700 0.188 0.000 0.951 268 T N -2.501 112.111 114.554 0.097 0.000 2.910 268 T HA 0.736 5.086 4.350 -0.001 0.000 0.287 268 T C 0.435 175.146 174.700 0.019 0.000 1.050 268 T CA -0.022 62.113 62.100 0.059 0.000 1.011 268 T CB 1.419 70.316 68.868 0.048 0.000 1.195 268 T HN 0.744 nan 8.240 nan 0.000 0.540 269 G N 0.926 109.715 108.800 -0.019 0.000 2.503 269 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.235 269 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.235 269 G C -0.322 174.534 174.900 -0.073 0.000 1.179 269 G CA -0.227 44.823 45.100 -0.084 0.000 0.944 269 G HN 0.881 nan 8.290 nan 0.000 0.580 270 R N 1.084 121.517 120.500 -0.110 0.000 2.429 270 R HA 0.424 4.764 4.340 -0.001 0.000 0.302 270 R C 0.841 177.139 176.300 -0.004 0.000 1.268 270 R CA 0.548 56.604 56.100 -0.074 0.000 1.090 270 R CB -0.177 30.055 30.300 -0.114 0.000 1.102 270 R HN 0.507 nan 8.270 nan 0.000 0.522 271 V N 4.244 124.170 119.914 0.020 0.000 3.528 271 V HA 0.019 4.138 4.120 -0.001 0.000 0.294 271 V C 2.141 178.286 176.094 0.086 0.000 1.404 271 V CA 0.022 62.361 62.300 0.065 0.000 1.065 271 V CB 0.003 31.870 31.823 0.074 0.000 0.904 271 V HN 0.597 nan 8.190 nan 0.000 0.435 272 K N 0.692 121.137 120.400 0.074 0.000 2.052 272 K HA -0.222 4.098 4.320 -0.001 0.000 0.215 272 K C 0.732 177.478 176.600 0.244 0.000 1.053 272 K CA 2.013 58.368 56.287 0.114 0.000 0.934 272 K CB -0.048 32.471 32.500 0.030 0.000 0.717 272 K HN 0.614 nan 8.250 nan 0.000 0.450 273 H N -1.067 118.107 119.070 0.173 0.000 3.224 273 H HA 0.223 4.779 4.556 -0.000 0.000 0.331 273 H C -1.831 173.559 175.328 0.102 0.000 1.002 273 H CA -0.550 55.593 56.048 0.157 0.000 1.473 273 H CB 1.598 31.477 29.762 0.195 0.000 1.830 273 H HN -0.070 nan 8.280 nan 0.000 0.485 274 T N 4.709 119.340 114.554 0.127 0.000 2.991 274 T HA 0.344 4.693 4.350 -0.001 0.000 0.303 274 T C -1.065 173.670 174.700 0.058 0.000 1.015 274 T CA -0.935 61.249 62.100 0.140 0.000 1.007 274 T CB 1.663 70.596 68.868 0.109 0.000 1.034 274 T HN 0.759 nan 8.240 nan 0.000 0.446 275 E N 1.193 121.449 120.200 0.093 0.000 2.445 275 E HA 0.504 4.854 4.350 -0.001 0.000 0.279 275 E C -1.023 175.586 176.600 0.016 0.000 1.018 275 E CA -1.086 55.335 56.400 0.035 0.000 0.816 275 E CB 1.044 30.784 29.700 0.066 0.000 1.356 275 E HN 0.482 nan 8.360 nan 0.000 0.462 276 E N -0.461 119.726 120.200 -0.022 0.000 2.403 276 E HA -0.212 4.138 4.350 -0.001 0.000 0.241 276 E C -0.721 175.851 176.600 -0.047 0.000 1.201 276 E CA 0.593 56.956 56.400 -0.062 0.000 0.721 276 E CB -1.879 27.747 29.700 -0.124 0.000 1.245 276 E HN 0.473 nan 8.360 nan 0.000 0.392 277 c N 0.958 119.538 118.600 -0.033 0.000 2.633 277 c HA 0.075 4.644 4.570 -0.001 0.000 0.415 277 c C 1.221 175.331 174.090 0.033 0.000 1.393 277 c CA 0.029 56.365 56.329 0.011 0.000 1.700 277 c CB -0.230 42.297 42.510 0.028 0.000 2.541 277 c HN 0.233 nan 8.230 nan 0.000 0.603 278 T N 3.952 118.564 114.554 0.097 0.000 2.743 278 T HA 0.403 4.752 4.350 -0.001 0.000 0.292 278 T C -0.043 174.803 174.700 0.243 0.000 0.972 278 T CA -0.248 61.952 62.100 0.167 0.000 0.967 278 T CB 0.234 69.241 68.868 0.232 0.000 0.926 278 T HN 0.802 nan 8.240 nan 0.000 0.459 279 c N 2.602 121.301 118.600 0.165 0.000 2.667 279 c HA 1.048 5.617 4.570 -0.001 0.000 0.323 279 c C 0.938 175.061 174.090 0.056 0.000 1.214 279 c CA -0.565 55.846 56.329 0.137 0.000 1.721 279 c CB 1.385 43.938 42.510 0.072 0.000 2.275 279 c HN 1.114 nan 8.230 nan 0.000 0.491 280 G N -0.158 108.659 108.800 0.028 0.000 2.600 280 G HA2 0.629 4.588 3.960 -0.001 0.000 0.293 280 G HA3 0.629 4.588 3.960 -0.001 0.000 0.293 280 G C -1.801 172.990 174.900 -0.182 0.000 1.408 280 G CA -0.498 44.594 45.100 -0.012 0.000 0.782 280 G HN 0.423 nan 8.290 nan 0.000 0.482 281 F N 1.361 121.242 119.950 -0.116 0.000 2.424 281 F HA 0.497 5.024 4.527 -0.000 0.000 0.356 281 F C 1.522 176.951 175.800 -0.619 0.000 1.110 281 F CA 0.259 58.094 58.000 -0.274 0.000 1.161 281 F CB 1.951 40.862 39.000 -0.148 0.000 1.115 281 F HN 0.584 nan 8.300 nan 0.000 0.507 282 A N 2.494 124.996 122.820 -0.530 0.000 2.014 282 A HA 0.157 4.476 4.320 -0.001 0.000 0.218 282 A C 0.953 178.462 177.584 -0.125 0.000 1.163 282 A CA 1.391 53.157 52.037 -0.452 0.000 0.652 282 A CB -0.283 18.585 19.000 -0.220 0.000 0.808 282 A HN 0.725 nan 8.150 nan 0.000 0.449 283 S N -3.303 112.383 115.700 -0.024 0.000 2.694 283 S HA 0.242 4.712 4.470 -0.001 0.000 0.273 283 S C -0.023 174.575 174.600 -0.004 0.000 1.180 283 S CA -0.241 57.953 58.200 -0.011 0.000 0.864 283 S CB -0.025 63.166 63.200 -0.015 0.000 1.198 283 S HN 0.083 nan 8.310 nan 0.000 0.499 284 N N 0.540 119.213 118.700 -0.044 0.000 2.459 284 N HA 0.093 4.832 4.740 -0.001 0.000 0.181 284 N C 1.087 176.595 175.510 -0.004 0.000 1.046 284 N CA 0.749 53.764 53.050 -0.058 0.000 0.904 284 N CB -0.224 38.243 38.487 -0.032 0.000 0.964 284 N HN 0.510 nan 8.380 nan 0.000 0.444 285 K N -0.414 119.988 120.400 0.003 0.000 2.242 285 K HA 0.108 4.428 4.320 -0.001 0.000 0.200 285 K C 0.124 176.712 176.600 -0.021 0.000 1.050 285 K CA 0.655 56.939 56.287 -0.006 0.000 0.981 285 K CB 0.508 32.999 32.500 -0.015 0.000 0.795 285 K HN -0.048 nan 8.250 nan 0.000 0.477 286 T N 0.982 115.533 114.554 -0.005 0.000 2.861 286 T HA 0.473 4.822 4.350 -0.001 0.000 0.287 286 T C -0.499 174.148 174.700 -0.089 0.000 1.003 286 T CA -0.571 61.488 62.100 -0.068 0.000 0.977 286 T CB 1.927 70.754 68.868 -0.068 0.000 0.996 286 T HN -0.066 nan 8.240 nan 0.000 0.448 287 I N 2.566 122.989 120.570 -0.245 0.000 2.412 287 I HA 0.434 4.604 4.170 -0.001 0.000 0.296 287 I C 0.195 176.170 176.117 -0.237 0.000 0.987 287 I CA -0.659 60.421 61.300 -0.367 0.000 1.180 287 I CB 1.668 39.312 38.000 -0.594 0.000 1.340 287 I HN 0.579 nan 8.210 nan 0.000 0.455 288 E N 4.476 124.616 120.200 -0.101 0.000 2.299 288 E HA 0.700 5.049 4.350 -0.001 0.000 0.265 288 E C -1.569 175.050 176.600 0.032 0.000 0.911 288 E CA -0.777 55.586 56.400 -0.062 0.000 0.789 288 E CB 2.453 32.250 29.700 0.161 0.000 1.246 288 E HN 0.470 nan 8.360 nan 0.000 0.427 289 c N 0.898 119.329 118.600 -0.282 0.000 2.985 289 c HA 0.774 5.343 4.570 -0.001 0.000 0.314 289 c C -0.568 173.256 174.090 -0.442 0.000 1.215 289 c CA -0.886 55.379 56.329 -0.106 0.000 1.414 289 c CB 1.099 43.640 42.510 0.051 0.000 1.842 289 c HN 0.805 nan 8.230 nan 0.000 0.477 290 A N 1.262 123.939 122.820 -0.239 0.000 2.273 290 A HA 0.793 5.112 4.320 -0.001 0.000 0.315 290 A C -0.210 177.377 177.584 0.005 0.000 1.256 290 A CA -0.195 51.744 52.037 -0.163 0.000 0.851 290 A CB 0.157 19.042 19.000 -0.193 0.000 1.172 290 A HN 1.003 nan 8.150 nan 0.000 0.508 291 c N 0.853 119.473 118.600 0.033 0.000 2.857 291 c HA 0.852 5.421 4.570 -0.001 0.000 0.397 291 c C 0.392 174.508 174.090 0.043 0.000 1.558 291 c CA -0.779 55.578 56.329 0.046 0.000 1.694 291 c CB 1.303 43.853 42.510 0.067 0.000 2.120 291 c HN 0.933 nan 8.230 nan 0.000 0.475 292 R N 1.053 121.581 120.500 0.047 0.000 2.534 292 R HA 0.381 4.720 4.340 -0.001 0.000 0.301 292 R C -1.806 174.537 176.300 0.071 0.000 0.961 292 R CA -0.120 55.999 56.100 0.032 0.000 0.871 292 R CB 1.172 31.472 30.300 0.001 0.000 1.170 292 R HN 0.833 nan 8.270 nan 0.000 0.446 293 D N 2.994 123.390 120.400 -0.007 0.000 2.373 293 D HA 0.080 4.719 4.640 -0.001 0.000 0.227 293 D C -0.074 176.006 176.300 -0.368 0.000 1.091 293 D CA -0.205 53.713 54.000 -0.137 0.000 0.840 293 D CB 1.439 42.208 40.800 -0.050 0.000 1.060 293 D HN 0.634 nan 8.370 nan 0.000 0.502 294 N N 1.521 119.760 118.700 -0.769 0.000 2.412 294 N HA 0.003 4.742 4.740 -0.001 0.000 0.184 294 N C 0.608 175.802 175.510 -0.527 0.000 1.101 294 N CA 0.468 53.223 53.050 -0.492 0.000 0.881 294 N CB 0.519 38.866 38.487 -0.235 0.000 0.969 294 N HN 0.142 nan 8.380 nan 0.000 0.459 295 S N -1.621 113.610 115.700 -0.782 0.000 2.830 295 S HA 0.182 4.651 4.470 -0.001 0.000 0.249 295 S C 0.532 174.758 174.600 -0.624 0.000 1.084 295 S CA -0.085 57.643 58.200 -0.788 0.000 0.852 295 S CB 0.083 62.518 63.200 -1.275 0.000 0.802 295 S HN 0.266 nan 8.310 nan 0.000 0.481 296 Y N 1.476 121.676 120.300 -0.167 0.000 2.498 296 Y HA 0.496 5.046 4.550 -0.001 0.000 0.259 296 Y C 0.994 176.827 175.900 -0.111 0.000 1.086 296 Y CA -0.068 57.969 58.100 -0.105 0.000 1.287 296 Y CB 0.499 38.919 38.460 -0.066 0.000 1.146 296 Y HN 0.188 nan 8.280 nan 0.000 0.523 297 T N -1.470 113.075 114.554 -0.015 0.000 2.830 297 T HA 0.617 4.967 4.350 -0.001 0.000 0.322 297 T C -0.226 174.412 174.700 -0.104 0.000 1.501 297 T CA 0.000 62.062 62.100 -0.063 0.000 1.036 297 T CB 1.149 69.993 68.868 -0.041 0.000 1.379 297 T HN -0.042 nan 8.240 nan 0.000 0.493 298 A N 2.025 124.752 122.820 -0.155 0.000 2.348 298 A HA 0.413 4.733 4.320 -0.001 0.000 0.224 298 A C 0.646 178.170 177.584 -0.100 0.000 1.227 298 A CA 0.124 52.081 52.037 -0.134 0.000 0.885 298 A CB -0.093 18.809 19.000 -0.163 0.000 0.933 298 A HN 0.633 nan 8.150 nan 0.000 0.506 299 K N 1.405 121.732 120.400 -0.121 0.000 2.322 299 K HA 0.268 4.587 4.320 -0.001 0.000 0.283 299 K C -0.217 176.379 176.600 -0.006 0.000 1.042 299 K CA -0.262 56.001 56.287 -0.039 0.000 0.958 299 K CB 0.706 33.177 32.500 -0.048 0.000 0.984 299 K HN 0.298 nan 8.250 nan 0.000 0.473 300 R N 3.675 124.183 120.500 0.013 0.000 2.442 300 R HA 0.099 4.439 4.340 -0.001 0.000 0.291 300 R C -2.297 174.061 176.300 0.096 0.000 1.069 300 R CA -1.742 54.383 56.100 0.042 0.000 1.022 300 R CB 0.100 30.423 30.300 0.038 0.000 0.976 300 R HN 0.361 nan 8.270 nan 0.000 0.443 301 P HA -0.005 nan 4.420 nan 0.000 0.271 301 P C -1.045 176.397 177.300 0.236 0.000 1.216 301 P CA 0.208 63.401 63.100 0.155 0.000 0.776 301 P CB 0.360 32.138 31.700 0.130 0.000 0.881 302 F N 3.461 123.512 119.950 0.168 0.000 2.553 302 F HA 0.368 4.894 4.527 -0.001 0.000 0.335 302 F C -0.999 175.028 175.800 0.378 0.000 1.148 302 F CA -0.866 57.275 58.000 0.234 0.000 0.963 302 F CB 1.113 40.276 39.000 0.272 0.000 1.217 302 F HN -0.050 nan 8.300 nan 0.000 0.441 303 V N 5.954 125.833 119.914 -0.057 0.000 2.465 303 V HA 0.349 4.469 4.120 -0.001 0.000 0.279 303 V C -0.399 175.664 176.094 -0.052 0.000 1.045 303 V CA -0.656 61.683 62.300 0.065 0.000 0.938 303 V CB 1.429 33.272 31.823 0.033 0.000 0.986 303 V HN 0.601 nan 8.190 nan 0.000 0.467 304 K N 5.001 125.482 120.400 0.134 0.000 2.394 304 K HA 0.597 4.917 4.320 -0.001 0.000 0.260 304 K C -1.106 175.438 176.600 -0.093 0.000 0.967 304 K CA -0.434 55.842 56.287 -0.018 0.000 0.855 304 K CB 2.012 34.481 32.500 -0.052 0.000 1.101 304 K HN 0.543 nan 8.250 nan 0.000 0.433 305 L N 3.623 124.701 121.223 -0.242 0.000 2.319 305 L HA 0.345 4.684 4.340 -0.001 0.000 0.281 305 L C -0.789 175.916 176.870 -0.275 0.000 1.005 305 L CA -0.735 53.903 54.840 -0.335 0.000 0.828 305 L CB 1.042 42.724 42.059 -0.628 0.000 1.227 305 L HN 0.608 nan 8.230 nan 0.000 0.415 306 N N 3.844 122.436 118.700 -0.180 0.000 2.411 306 N HA 0.049 4.789 4.740 -0.001 0.000 0.259 306 N C 0.693 176.104 175.510 -0.164 0.000 1.103 306 N CA -0.156 52.812 53.050 -0.135 0.000 0.954 306 N CB 1.853 40.302 38.487 -0.063 0.000 1.085 306 N HN 0.583 nan 8.380 nan 0.000 0.485 307 V N 1.104 120.907 119.914 -0.186 0.000 3.623 307 V HA 0.146 4.265 4.120 -0.001 0.000 0.271 307 V C 1.376 177.464 176.094 -0.011 0.000 1.248 307 V CA 0.854 63.049 62.300 -0.175 0.000 1.156 307 V CB -0.452 31.221 31.823 -0.249 0.000 0.870 307 V HN 0.546 nan 8.190 nan 0.000 0.453 308 E N 1.591 121.783 120.200 -0.013 0.000 2.190 308 E HA -0.039 4.310 4.350 -0.001 0.000 0.191 308 E C 2.121 178.732 176.600 0.017 0.000 0.978 308 E CA 1.422 57.830 56.400 0.012 0.000 0.839 308 E CB 0.152 29.856 29.700 0.006 0.000 0.787 308 E HN 0.856 nan 8.360 nan 0.000 0.473 309 T N -2.710 111.849 114.554 0.009 0.000 3.010 309 T HA 0.054 4.404 4.350 -0.001 0.000 0.257 309 T C 0.118 174.832 174.700 0.022 0.000 1.020 309 T CA -0.159 61.951 62.100 0.016 0.000 0.938 309 T CB 0.316 69.191 68.868 0.013 0.000 1.049 309 T HN -0.141 nan 8.240 nan 0.000 0.522 310 D N 2.411 122.822 120.400 0.020 0.000 2.699 310 D HA -0.112 4.528 4.640 -0.001 0.000 0.239 310 D C -0.222 176.087 176.300 0.014 0.000 1.136 310 D CA 1.484 55.508 54.000 0.039 0.000 0.668 310 D CB -1.662 39.182 40.800 0.074 0.000 1.060 310 D HN 0.789 nan 8.370 nan 0.000 0.429 311 T N -2.632 111.912 114.554 -0.016 0.000 2.907 311 T HA 0.845 5.195 4.350 -0.001 0.000 0.292 311 T C -0.264 174.409 174.700 -0.044 0.000 1.043 311 T CA -0.478 61.620 62.100 -0.002 0.000 1.003 311 T CB 2.882 71.762 68.868 0.020 0.000 1.084 311 T HN 0.334 nan 8.240 nan 0.000 0.483 312 A N 1.267 124.076 122.820 -0.018 0.000 2.449 312 A HA 0.807 5.127 4.320 -0.001 0.000 0.302 312 A C -0.923 176.697 177.584 0.061 0.000 1.048 312 A CA -0.836 51.175 52.037 -0.044 0.000 0.708 312 A CB 1.748 20.648 19.000 -0.166 0.000 1.274 312 A HN 0.976 nan 8.150 nan 0.000 0.410 313 E N 1.831 122.112 120.200 0.135 0.000 2.256 313 E HA 0.639 4.988 4.350 -0.001 0.000 0.268 313 E C -1.578 175.188 176.600 0.277 0.000 0.877 313 E CA -0.515 56.001 56.400 0.194 0.000 0.757 313 E CB 1.360 31.225 29.700 0.274 0.000 1.183 313 E HN 0.608 nan 8.360 nan 0.000 0.418 314 I N 4.239 124.874 120.570 0.110 0.000 2.404 314 I HA 0.530 4.699 4.170 -0.001 0.000 0.293 314 I C 0.006 175.980 176.117 -0.237 0.000 0.992 314 I CA -0.923 60.436 61.300 0.099 0.000 1.149 314 I CB 1.220 39.286 38.000 0.110 0.000 1.315 314 I HN 0.334 nan 8.210 nan 0.000 0.446 315 R N 5.397 125.655 120.500 -0.404 0.000 2.836 315 R HA 0.613 4.953 4.340 -0.001 0.000 0.269 315 R C -0.948 175.256 176.300 -0.160 0.000 1.010 315 R CA -1.136 54.599 56.100 -0.610 0.000 0.930 315 R CB 1.905 31.363 30.300 -1.404 0.000 1.218 315 R HN 0.509 nan 8.270 nan 0.000 0.473 316 L N 2.087 123.248 121.223 -0.104 0.000 2.439 316 L HA 0.279 4.619 4.340 -0.001 0.000 0.269 316 L C 0.865 177.783 176.870 0.080 0.000 1.179 316 L CA -0.023 54.831 54.840 0.024 0.000 0.828 316 L CB 0.255 42.304 42.059 -0.017 0.000 1.106 316 L HN 0.332 nan 8.230 nan 0.000 0.467 317 M N 1.813 121.469 119.600 0.093 0.000 2.239 317 M HA -0.023 4.457 4.480 -0.001 0.000 0.348 317 M C 0.880 177.173 176.300 -0.011 0.000 1.239 317 M CA 0.041 55.344 55.300 0.006 0.000 1.114 317 M CB 0.751 33.305 32.600 -0.076 0.000 1.641 317 M HN 0.748 nan 8.290 nan 0.000 0.453 318 c N 1.968 120.549 118.600 -0.033 0.000 2.634 318 c HA 0.038 4.607 4.570 -0.001 0.000 0.268 318 c C 1.585 175.665 174.090 -0.017 0.000 1.322 318 c CA 0.233 56.556 56.329 -0.009 0.000 1.737 318 c CB -0.376 42.131 42.510 -0.005 0.000 1.976 318 c HN 0.909 nan 8.230 nan 0.000 0.547 319 T N 1.183 115.689 114.554 -0.081 0.000 2.939 319 T HA -0.029 4.320 4.350 -0.001 0.000 0.319 319 T C 1.224 175.854 174.700 -0.118 0.000 1.082 319 T CA 0.857 62.881 62.100 -0.127 0.000 1.133 319 T CB 0.533 69.267 68.868 -0.224 0.000 1.019 319 T HN 0.772 nan 8.240 nan 0.000 0.548 320 E N 1.773 121.846 120.200 -0.212 0.000 2.347 320 E HA -0.030 4.320 4.350 -0.001 0.000 0.196 320 E C 0.586 176.664 176.600 -0.870 0.000 1.008 320 E CA 0.599 56.732 56.400 -0.446 0.000 0.852 320 E CB -0.211 29.320 29.700 -0.282 0.000 0.783 320 E HN 0.509 nan 8.360 nan 0.000 0.505 321 T N 2.562 116.794 114.554 -0.537 0.000 4.219 321 T HA 0.057 4.406 4.350 -0.001 0.000 0.263 321 T C -0.894 173.540 174.700 -0.443 0.000 1.217 321 T CA -0.357 61.430 62.100 -0.521 0.000 1.145 321 T CB -0.769 67.837 68.868 -0.437 0.000 1.298 321 T HN 0.091 nan 8.240 nan 0.000 0.999 322 Y N 1.319 121.503 120.300 -0.193 0.000 2.620 322 Y HA 0.091 4.641 4.550 -0.001 0.000 0.330 322 Y C 1.206 176.992 175.900 -0.191 0.000 1.186 322 Y CA -1.144 56.855 58.100 -0.167 0.000 1.467 322 Y CB 0.037 38.428 38.460 -0.114 0.000 1.262 322 Y HN 0.434 nan 8.280 nan 0.000 0.550 323 L N 1.278 122.480 121.223 -0.035 0.000 2.590 323 L HA 0.149 4.488 4.340 -0.001 0.000 0.227 323 L C 0.461 177.314 176.870 -0.029 0.000 1.099 323 L CA 0.074 54.859 54.840 -0.091 0.000 0.872 323 L CB 0.168 42.158 42.059 -0.116 0.000 1.088 323 L HN 0.563 nan 8.230 nan 0.000 0.479 324 D N -0.034 120.360 120.400 -0.009 0.000 2.354 324 D HA 0.292 4.932 4.640 -0.001 0.000 0.247 324 D C -0.406 175.885 176.300 -0.015 0.000 1.138 324 D CA 0.371 54.364 54.000 -0.013 0.000 0.958 324 D CB 1.409 42.192 40.800 -0.028 0.000 1.144 324 D HN -0.188 nan 8.370 nan 0.000 0.458 325 T N 1.999 116.538 114.554 -0.026 0.000 2.971 325 T HA 0.460 4.809 4.350 -0.001 0.000 0.304 325 T C -2.543 172.121 174.700 -0.059 0.000 1.038 325 T CA -1.119 60.957 62.100 -0.040 0.000 1.007 325 T CB 2.047 70.886 68.868 -0.047 0.000 1.055 325 T HN 0.162 nan 8.240 nan 0.000 0.451 326 P HA 0.501 nan 4.420 nan 0.000 0.273 326 P C -0.507 176.768 177.300 -0.041 0.000 1.250 326 P CA -0.650 62.418 63.100 -0.053 0.000 0.793 326 P CB 0.601 32.266 31.700 -0.057 0.000 1.011 327 R N -0.587 119.901 120.500 -0.021 0.000 2.734 327 R HA 0.688 5.027 4.340 -0.001 0.000 0.271 327 R C -3.054 173.258 176.300 0.019 0.000 1.021 327 R CA -2.005 54.095 56.100 -0.000 0.000 0.893 327 R CB 0.591 30.926 30.300 0.058 0.000 1.244 327 R HN 0.169 nan 8.270 nan 0.000 0.464 328 P HA 0.214 nan 4.420 nan 0.000 0.281 328 P C -0.984 176.403 177.300 0.145 0.000 1.281 328 P CA -0.428 62.710 63.100 0.064 0.000 0.811 328 P CB 0.410 32.127 31.700 0.028 0.000 1.154 329 D N 0.145 120.605 120.400 0.100 0.000 2.423 329 D HA 0.046 4.685 4.640 -0.001 0.000 0.238 329 D C -0.006 176.340 176.300 0.077 0.000 1.142 329 D CA 0.590 54.629 54.000 0.065 0.000 0.884 329 D CB -0.219 40.600 40.800 0.032 0.000 1.199 329 D HN 0.234 nan 8.370 nan 0.000 0.438 330 D N 0.229 120.575 120.400 -0.091 0.000 2.525 330 D HA 0.249 4.888 4.640 -0.001 0.000 0.235 330 D C 1.598 177.758 176.300 -0.233 0.000 1.137 330 D CA 1.087 54.864 54.000 -0.371 0.000 0.868 330 D CB 0.515 41.122 40.800 -0.321 0.000 1.180 330 D HN 0.600 nan 8.370 nan 0.000 0.465 331 G N 1.442 110.022 108.800 -0.366 0.000 2.184 331 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.264 331 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.264 331 G C 1.052 176.031 174.900 0.131 0.000 0.975 331 G CA 0.989 46.063 45.100 -0.043 0.000 0.642 331 G HN 0.629 nan 8.290 nan 0.000 0.536 332 S N -0.716 115.123 115.700 0.232 0.000 2.524 332 S HA 0.396 4.866 4.470 -0.001 0.000 0.216 332 S C 1.070 175.732 174.600 0.103 0.000 0.987 332 S CA 0.141 58.424 58.200 0.139 0.000 0.909 332 S CB 0.094 63.359 63.200 0.109 0.000 0.781 332 S HN 0.532 nan 8.310 nan 0.000 0.521 333 I N 4.222 124.869 120.570 0.128 0.000 2.494 333 I HA 0.098 4.268 4.170 -0.001 0.000 0.289 333 I C 0.610 176.738 176.117 0.017 0.000 1.106 333 I CA -0.145 61.134 61.300 -0.036 0.000 1.369 333 I CB 0.410 38.258 38.000 -0.253 0.000 1.410 333 I HN 0.246 nan 8.210 nan 0.000 0.523 334 T N 2.947 117.498 114.554 -0.005 0.000 2.856 334 T HA 0.729 5.079 4.350 -0.001 0.000 0.292 334 T C 0.280 174.972 174.700 -0.013 0.000 0.980 334 T CA -0.142 61.958 62.100 -0.001 0.000 1.091 334 T CB 1.678 70.543 68.868 -0.005 0.000 0.936 334 T HN 1.044 nan 8.240 nan 0.000 0.503 335 G N 3.050 111.845 108.800 -0.008 0.000 2.334 335 G HA2 0.315 4.275 3.960 -0.001 0.000 0.315 335 G HA3 0.315 4.275 3.960 -0.001 0.000 0.315 335 G C -2.889 172.004 174.900 -0.011 0.000 1.284 335 G CA -0.507 44.584 45.100 -0.015 0.000 0.985 335 G HN 0.832 nan 8.290 nan 0.000 0.504 336 P HA 0.373 nan 4.420 nan 0.000 0.307 336 P C 1.195 178.484 177.300 -0.017 0.000 1.306 336 P CA 0.093 63.184 63.100 -0.015 0.000 0.742 336 P CB 0.335 32.023 31.700 -0.020 0.000 1.349 337 c N -0.399 118.191 118.600 -0.017 0.000 2.419 337 c HA -0.070 4.500 4.570 -0.001 0.000 0.281 337 c C 2.281 176.351 174.090 -0.034 0.000 1.336 337 c CA 1.178 57.498 56.329 -0.015 0.000 1.770 337 c CB -1.393 41.113 42.510 -0.006 0.000 1.929 337 c HN 0.681 nan 8.230 nan 0.000 0.509 338 E N 0.648 120.817 120.200 -0.050 0.000 2.474 338 E HA 0.041 4.391 4.350 -0.001 0.000 0.194 338 E C 0.457 177.018 176.600 -0.064 0.000 1.041 338 E CA 0.258 56.617 56.400 -0.068 0.000 0.874 338 E CB -0.195 29.454 29.700 -0.085 0.000 0.914 338 E HN 0.421 nan 8.360 nan 0.000 0.498 339 S N 2.094 117.760 115.700 -0.057 0.000 2.568 339 S HA 0.060 4.530 4.470 -0.001 0.000 0.282 339 S C 0.799 175.351 174.600 -0.081 0.000 1.338 339 S CA -0.357 57.805 58.200 -0.063 0.000 1.045 339 S CB 0.764 63.931 63.200 -0.055 0.000 0.873 339 S HN 0.233 nan 8.310 nan 0.000 0.516 340 N N 1.793 120.445 118.700 -0.079 0.000 2.132 340 N HA 0.032 4.772 4.740 -0.001 0.000 0.187 340 N C 1.833 177.261 175.510 -0.137 0.000 1.038 340 N CA 1.363 54.363 53.050 -0.083 0.000 0.846 340 N CB -0.711 37.751 38.487 -0.042 0.000 1.012 340 N HN 0.660 nan 8.380 nan 0.000 0.429 341 G N 0.137 108.857 108.800 -0.133 0.000 2.724 341 G HA2 0.017 3.977 3.960 -0.001 0.000 0.217 341 G HA3 0.017 3.977 3.960 -0.001 0.000 0.217 341 G C 0.356 175.212 174.900 -0.074 0.000 1.251 341 G CA 0.177 45.228 45.100 -0.082 0.000 0.867 341 G HN 0.133 nan 8.290 nan 0.000 0.590 342 D N -0.528 119.819 120.400 -0.089 0.000 2.494 342 D HA 0.289 4.929 4.640 -0.001 0.000 0.259 342 D C 0.048 176.296 176.300 -0.086 0.000 1.109 342 D CA -0.594 53.364 54.000 -0.070 0.000 1.040 342 D CB 1.528 42.297 40.800 -0.051 0.000 1.175 342 D HN 0.140 nan 8.370 nan 0.000 0.584 343 K N -0.176 120.186 120.400 -0.063 0.000 3.903 343 K HA -0.222 4.097 4.320 -0.001 0.000 0.275 343 K C 0.361 176.911 176.600 -0.083 0.000 0.825 343 K CA 0.781 57.030 56.287 -0.063 0.000 0.684 343 K CB -1.236 31.235 32.500 -0.049 0.000 1.707 343 K HN 0.503 nan 8.250 nan 0.000 0.435 344 G N 0.480 109.227 108.800 -0.088 0.000 3.596 344 G HA2 0.122 4.082 3.960 -0.001 0.000 0.274 344 G HA3 0.122 4.082 3.960 -0.001 0.000 0.274 344 G C -0.157 174.668 174.900 -0.125 0.000 1.007 344 G CA 0.175 45.212 45.100 -0.105 0.000 0.825 344 G HN 0.497 nan 8.290 nan 0.000 0.508 345 S N 0.097 115.726 115.700 -0.119 0.000 2.603 345 S HA 0.678 5.148 4.470 -0.001 0.000 0.268 345 S C 0.975 175.495 174.600 -0.132 0.000 1.317 345 S CA 0.129 58.240 58.200 -0.149 0.000 1.012 345 S CB 1.489 64.616 63.200 -0.121 0.000 0.926 345 S HN 1.623 nan 8.310 nan 0.000 0.539 346 G N 0.290 109.004 108.800 -0.143 0.000 2.749 346 G HA2 0.376 4.336 3.960 -0.001 0.000 0.242 346 G HA3 0.376 4.336 3.960 -0.001 0.000 0.242 346 G C 0.075 174.911 174.900 -0.106 0.000 1.364 346 G CA -0.231 44.804 45.100 -0.108 0.000 0.888 346 G HN 2.257 nan 8.290 nan 0.000 0.566 347 G N -2.045 106.715 108.800 -0.066 0.000 2.317 347 G HA2 0.632 4.592 3.960 -0.001 0.000 0.293 347 G HA3 0.632 4.592 3.960 -0.001 0.000 0.293 347 G C -1.449 173.455 174.900 0.006 0.000 1.287 347 G CA 0.197 45.270 45.100 -0.046 0.000 0.850 347 G HN 1.985 nan 8.290 nan 0.000 0.515 348 I N -0.385 120.196 120.570 0.017 0.000 2.785 348 I HA 0.471 4.641 4.170 -0.001 0.000 0.293 348 I C -0.447 175.638 176.117 -0.052 0.000 1.446 348 I CA -0.891 60.452 61.300 0.071 0.000 1.028 348 I CB 2.120 40.179 38.000 0.098 0.000 1.349 348 I HN 0.678 nan 8.210 nan 0.000 0.438 349 K N 4.130 124.343 120.400 -0.313 0.000 2.401 349 K HA 0.495 4.814 4.320 -0.001 0.000 0.278 349 K C -0.334 176.232 176.600 -0.057 0.000 1.018 349 K CA 0.139 56.216 56.287 -0.350 0.000 0.981 349 K CB 0.812 32.803 32.500 -0.848 0.000 0.933 349 K HN 0.750 nan 8.250 nan 0.000 0.477 350 G N 1.828 110.647 108.800 0.031 0.000 2.542 350 G HA2 0.498 4.458 3.960 -0.001 0.000 0.311 350 G HA3 0.498 4.458 3.960 -0.001 0.000 0.311 350 G C -0.479 174.531 174.900 0.183 0.000 1.298 350 G CA -0.909 44.261 45.100 0.117 0.000 0.973 350 G HN 0.745 nan 8.290 nan 0.000 0.487 351 G N -0.630 108.284 108.800 0.190 0.000 2.491 351 G HA2 0.483 4.442 3.960 -0.001 0.000 0.242 351 G HA3 0.483 4.442 3.960 -0.001 0.000 0.242 351 G C -1.084 173.982 174.900 0.278 0.000 1.266 351 G CA 0.023 45.237 45.100 0.191 0.000 0.844 351 G HN 0.913 nan 8.290 nan 0.000 0.571 352 F N 1.972 121.933 119.950 0.018 0.000 2.651 352 F HA 0.549 5.076 4.527 -0.000 0.000 0.327 352 F C -1.428 174.289 175.800 -0.138 0.000 1.133 352 F CA -1.085 56.841 58.000 -0.123 0.000 1.076 352 F CB 1.286 40.242 39.000 -0.074 0.000 1.315 352 F HN 0.627 nan 8.300 nan 0.000 0.499 353 V N 5.291 124.737 119.914 -0.780 0.000 3.147 353 V HA 0.489 4.609 4.120 -0.001 0.000 0.299 353 V C -1.613 174.105 176.094 -0.625 0.000 1.302 353 V CA -0.566 61.343 62.300 -0.652 0.000 1.015 353 V CB 2.524 34.229 31.823 -0.197 0.000 1.086 353 V HN 0.882 nan 8.190 nan 0.000 0.437 354 H N 2.978 121.876 119.070 -0.285 0.000 2.458 354 H HA 0.543 5.099 4.556 -0.001 0.000 0.330 354 H C -0.339 175.028 175.328 0.066 0.000 1.111 354 H CA -0.166 55.820 56.048 -0.103 0.000 1.245 354 H CB 1.547 31.247 29.762 -0.103 0.000 1.456 354 H HN 0.593 nan 8.280 nan 0.000 0.488 355 Q N 3.394 123.371 119.800 0.295 0.000 2.462 355 Q HA 0.271 4.611 4.340 -0.001 0.000 0.247 355 Q C -0.805 175.335 176.000 0.234 0.000 1.044 355 Q CA -0.788 55.187 55.803 0.287 0.000 0.803 355 Q CB 0.371 29.396 28.738 0.477 0.000 1.190 355 Q HN 0.599 nan 8.270 nan 0.000 0.507 356 R N 3.492 124.092 120.500 0.167 0.000 2.202 356 R HA 0.376 4.715 4.340 -0.001 0.000 0.334 356 R C -0.379 175.988 176.300 0.112 0.000 1.036 356 R CA 0.176 56.351 56.100 0.125 0.000 0.878 356 R CB 0.850 31.195 30.300 0.076 0.000 1.067 356 R HN 0.481 nan 8.270 nan 0.000 0.457 357 M N 0.608 120.280 119.600 0.119 0.000 2.811 357 M HA 0.359 4.839 4.480 -0.001 0.000 0.303 357 M C 1.211 177.550 176.300 0.064 0.000 1.227 357 M CA -0.445 54.912 55.300 0.096 0.000 0.874 357 M CB 1.599 34.269 32.600 0.117 0.000 1.681 357 M HN 0.660 nan 8.290 nan 0.000 0.500 358 A N -0.159 122.689 122.820 0.046 0.000 1.908 358 A HA -0.073 4.246 4.320 -0.001 0.000 0.218 358 A C 1.552 179.154 177.584 0.029 0.000 1.181 358 A CA 1.962 54.017 52.037 0.030 0.000 0.627 358 A CB -0.347 18.665 19.000 0.020 0.000 0.818 358 A HN 0.669 nan 8.150 nan 0.000 0.445 359 S N -1.321 114.400 115.700 0.035 0.000 2.835 359 S HA 0.382 4.852 4.470 -0.001 0.000 0.248 359 S C -0.360 174.268 174.600 0.046 0.000 1.070 359 S CA -0.400 57.819 58.200 0.032 0.000 1.090 359 S CB -0.011 63.201 63.200 0.021 0.000 0.978 359 S HN 0.567 nan 8.310 nan 0.000 0.510 360 K N 1.112 121.554 120.400 0.071 0.000 2.622 360 K HA 0.424 4.744 4.320 -0.001 0.000 0.273 360 K C -2.240 174.453 176.600 0.155 0.000 0.957 360 K CA -0.517 55.835 56.287 0.108 0.000 0.861 360 K CB 1.363 33.926 32.500 0.105 0.000 1.405 360 K HN 0.215 nan 8.250 nan 0.000 0.406 361 I N 2.380 123.060 120.570 0.184 0.000 2.499 361 I HA 0.480 4.650 4.170 -0.001 0.000 0.288 361 I C -0.379 175.842 176.117 0.174 0.000 1.048 361 I CA -0.569 60.845 61.300 0.189 0.000 1.062 361 I CB 1.768 39.857 38.000 0.148 0.000 1.238 361 I HN 0.780 nan 8.210 nan 0.000 0.426 362 G N 7.025 115.892 108.800 0.111 0.000 2.332 362 G HA2 0.517 4.476 3.960 -0.001 0.000 0.310 362 G HA3 0.517 4.476 3.960 -0.001 0.000 0.310 362 G C -0.714 174.065 174.900 -0.202 0.000 1.123 362 G CA -0.591 44.279 45.100 -0.383 0.000 0.873 362 G HN 0.600 nan 8.290 nan 0.000 0.460 363 R N 1.416 121.707 120.500 -0.347 0.000 2.343 363 R HA 0.302 4.642 4.340 -0.001 0.000 0.320 363 R C -1.361 174.637 176.300 -0.503 0.000 0.956 363 R CA -0.518 55.439 56.100 -0.239 0.000 0.836 363 R CB 1.885 32.235 30.300 0.084 0.000 1.151 363 R HN 0.541 nan 8.270 nan 0.000 0.450 364 W N 2.793 123.781 121.300 -0.520 0.000 2.520 364 W HA 0.416 5.075 4.660 -0.001 0.000 0.323 364 W C -0.470 175.764 176.519 -0.476 0.000 1.062 364 W CA -0.232 56.848 57.345 -0.442 0.000 1.215 364 W CB 1.005 30.177 29.460 -0.480 0.000 1.340 364 W HN 0.445 nan 8.180 nan 0.000 0.516 365 Y N 0.924 121.346 120.300 0.204 0.000 2.581 365 Y HA 0.626 5.176 4.550 -0.000 0.000 0.345 365 Y C 0.207 176.200 175.900 0.156 0.000 1.036 365 Y CA -1.267 56.943 58.100 0.183 0.000 1.042 365 Y CB 2.231 40.745 38.460 0.090 0.000 1.289 365 Y HN 0.309 nan 8.280 nan 0.000 0.471 366 S N 1.367 117.239 115.700 0.288 0.000 2.599 366 S HA 0.977 5.447 4.470 -0.001 0.000 0.287 366 S C -1.070 173.626 174.600 0.160 0.000 1.105 366 S CA -1.075 57.255 58.200 0.215 0.000 0.899 366 S CB 2.977 66.246 63.200 0.114 0.000 1.100 366 S HN 0.879 nan 8.310 nan 0.000 0.482 367 R N -0.510 120.082 120.500 0.154 0.000 2.712 367 R HA 0.596 4.936 4.340 -0.001 0.000 0.272 367 R C -1.248 175.112 176.300 0.101 0.000 1.032 367 R CA -0.781 55.367 56.100 0.080 0.000 0.874 367 R CB 0.811 31.089 30.300 -0.036 0.000 1.256 367 R HN 0.521 nan 8.270 nan 0.000 0.468 368 T N 1.426 116.017 114.554 0.061 0.000 2.918 368 T HA 0.125 4.474 4.350 -0.001 0.000 0.302 368 T C 1.336 176.071 174.700 0.058 0.000 1.045 368 T CA -0.395 61.737 62.100 0.054 0.000 1.114 368 T CB 0.577 69.456 68.868 0.020 0.000 0.965 368 T HN 0.466 nan 8.240 nan 0.000 0.540 369 M N 2.050 121.683 119.600 0.055 0.000 2.099 369 M HA 0.040 4.519 4.480 -0.001 0.000 0.262 369 M C 1.542 177.863 176.300 0.035 0.000 1.067 369 M CA 0.866 56.199 55.300 0.054 0.000 1.124 369 M CB -1.375 31.251 32.600 0.043 0.000 1.353 369 M HN 0.547 nan 8.290 nan 0.000 0.410 370 S N 0.719 116.431 115.700 0.020 0.000 2.564 370 S HA 0.076 4.545 4.470 -0.001 0.000 0.278 370 S C 1.098 175.697 174.600 -0.000 0.000 1.333 370 S CA -0.198 58.006 58.200 0.007 0.000 1.048 370 S CB 0.959 64.157 63.200 -0.004 0.000 0.900 370 S HN 0.279 nan 8.310 nan 0.000 0.505 371 K N 2.307 122.706 120.400 -0.001 0.000 2.288 371 K HA -0.003 4.317 4.320 -0.001 0.000 0.201 371 K C 1.243 177.832 176.600 -0.017 0.000 1.048 371 K CA 1.353 57.639 56.287 -0.003 0.000 0.956 371 K CB 0.033 32.536 32.500 0.005 0.000 0.746 371 K HN 0.628 nan 8.250 nan 0.000 0.461 372 T N -0.301 114.237 114.554 -0.027 0.000 3.075 372 T HA 0.115 4.464 4.350 -0.001 0.000 0.251 372 T C 0.341 175.000 174.700 -0.067 0.000 0.979 372 T CA 0.093 62.167 62.100 -0.042 0.000 1.033 372 T CB 0.559 69.407 68.868 -0.034 0.000 1.104 372 T HN -0.022 nan 8.240 nan 0.000 0.473 373 K N 1.434 121.796 120.400 -0.064 0.000 2.139 373 K HA 0.520 4.840 4.320 -0.001 0.000 0.243 373 K C -0.310 176.218 176.600 -0.120 0.000 0.983 373 K CA -0.714 55.517 56.287 -0.094 0.000 0.890 373 K CB 1.326 33.794 32.500 -0.052 0.000 1.090 373 K HN -0.056 nan 8.250 nan 0.000 0.445 374 R N 1.557 121.931 120.500 -0.211 0.000 4.071 374 R HA 0.226 4.565 4.340 -0.001 0.000 0.220 374 R C -0.564 175.706 176.300 -0.050 0.000 1.614 374 R CA -0.101 55.833 56.100 -0.276 0.000 1.505 374 R CB 0.056 29.830 30.300 -0.877 0.000 1.384 374 R HN 0.226 nan 8.270 nan 0.000 0.758 375 M N 0.591 120.193 119.600 0.002 0.000 2.327 375 M HA 0.400 4.880 4.480 -0.001 0.000 0.298 375 M C 0.406 176.735 176.300 0.047 0.000 1.065 375 M CA -0.730 54.600 55.300 0.050 0.000 0.916 375 M CB 1.590 34.210 32.600 0.033 0.000 1.630 375 M HN 0.557 nan 8.290 nan 0.000 0.442 376 G N 2.772 111.608 108.800 0.059 0.000 2.860 376 G HA2 0.005 3.965 3.960 -0.001 0.000 0.553 376 G HA3 0.005 3.965 3.960 -0.001 0.000 0.553 376 G C -1.117 173.817 174.900 0.057 0.000 1.439 376 G CA -0.514 44.616 45.100 0.049 0.000 0.879 376 G HN 0.783 nan 8.290 nan 0.000 0.545 377 M N 0.725 120.349 119.600 0.041 0.000 2.310 377 M HA 0.602 5.082 4.480 -0.001 0.000 0.242 377 M C 0.059 176.368 176.300 0.016 0.000 1.000 377 M CA 0.536 55.862 55.300 0.043 0.000 0.970 377 M CB 1.305 33.925 32.600 0.033 0.000 2.191 377 M HN 1.800 nan 8.290 nan 0.000 0.470 378 G N 2.885 111.740 108.800 0.092 0.000 2.412 378 G HA2 0.643 4.602 3.960 -0.001 0.000 0.318 378 G HA3 0.643 4.602 3.960 -0.001 0.000 0.318 378 G C -1.833 173.118 174.900 0.086 0.000 1.146 378 G CA -0.617 44.514 45.100 0.052 0.000 0.882 378 G HN 0.730 nan 8.290 nan 0.000 0.501 379 L N 0.859 122.018 121.223 -0.105 0.000 2.307 379 L HA 0.700 5.039 4.340 -0.001 0.000 0.284 379 L C -1.242 175.558 176.870 -0.117 0.000 1.023 379 L CA -0.867 53.967 54.840 -0.011 0.000 0.810 379 L CB 0.911 42.922 42.059 -0.080 0.000 1.231 379 L HN 0.545 nan 8.230 nan 0.000 0.423 380 Y N 3.346 123.669 120.300 0.038 0.000 2.602 380 Y HA 0.789 5.339 4.550 -0.001 0.000 0.342 380 Y C -0.576 175.248 175.900 -0.127 0.000 1.029 380 Y CA -0.996 57.094 58.100 -0.017 0.000 1.080 380 Y CB 2.304 40.759 38.460 -0.008 0.000 1.284 380 Y HN 0.398 nan 8.280 nan 0.000 0.485 381 V N 1.710 121.521 119.914 -0.171 0.000 3.012 381 V HA 0.630 4.749 4.120 -0.001 0.000 0.307 381 V C -1.722 174.167 176.094 -0.341 0.000 1.166 381 V CA -0.762 61.175 62.300 -0.605 0.000 0.974 381 V CB 2.264 33.128 31.823 -1.597 0.000 1.040 381 V HN 0.802 nan 8.190 nan 0.000 0.428 382 K N 3.704 123.896 120.400 -0.348 0.000 2.498 382 K HA 0.624 4.944 4.320 -0.001 0.000 0.254 382 K C -2.138 174.276 176.600 -0.309 0.000 0.933 382 K CA -0.548 55.621 56.287 -0.196 0.000 0.806 382 K CB 2.035 34.503 32.500 -0.054 0.000 1.301 382 K HN 0.656 nan 8.250 nan 0.000 0.432 383 Y N 3.031 123.284 120.300 -0.078 0.000 2.330 383 Y HA 0.230 4.779 4.550 -0.001 0.000 0.336 383 Y C 0.262 176.157 175.900 -0.009 0.000 1.036 383 Y CA 0.057 58.136 58.100 -0.036 0.000 1.125 383 Y CB 1.103 39.544 38.460 -0.031 0.000 1.194 383 Y HN 0.782 nan 8.280 nan 0.000 0.469 384 D N 0.785 121.264 120.400 0.131 0.000 3.831 384 D HA -0.150 4.489 4.640 -0.001 0.000 0.276 384 D C 0.497 176.815 176.300 0.030 0.000 2.100 384 D CA 1.727 55.775 54.000 0.079 0.000 1.140 384 D CB -0.697 40.152 40.800 0.081 0.000 0.949 384 D HN 1.097 nan 8.370 nan 0.000 1.144 385 G N -0.068 108.738 108.800 0.009 0.000 2.828 385 G HA2 0.068 4.027 3.960 -0.001 0.000 0.463 385 G HA3 0.068 4.027 3.960 -0.001 0.000 0.463 385 G C -1.024 173.841 174.900 -0.059 0.000 1.394 385 G CA 0.427 45.515 45.100 -0.021 0.000 0.862 385 G HN 0.846 nan 8.290 nan 0.000 0.540 386 D N 0.444 120.795 120.400 -0.081 0.000 2.392 386 D HA 0.591 5.231 4.640 -0.001 0.000 0.228 386 D C -1.001 175.184 176.300 -0.192 0.000 1.074 386 D CA -2.322 51.588 54.000 -0.150 0.000 0.838 386 D CB 1.588 42.335 40.800 -0.089 0.000 1.067 386 D HN 0.008 nan 8.370 nan 0.000 0.511 387 P HA -0.058 nan 4.420 nan 0.000 0.221 387 P C 1.006 178.183 177.300 -0.205 0.000 1.145 387 P CA 0.613 63.452 63.100 -0.436 0.000 0.795 387 P CB 0.117 31.220 31.700 -0.994 0.000 0.775 388 W N 0.139 121.264 121.300 -0.292 0.000 2.467 388 W HA 0.020 4.679 4.660 -0.001 0.000 0.275 388 W C 1.830 178.286 176.519 -0.105 0.000 1.239 388 W CA 1.958 59.208 57.345 -0.158 0.000 1.266 388 W CB -1.671 27.741 29.460 -0.079 0.000 1.112 388 W HN 0.155 nan 8.180 nan 0.000 0.576 389 T N -4.995 109.631 114.554 0.120 0.000 2.986 389 T HA 0.109 4.459 4.350 -0.001 0.000 0.264 389 T C -0.266 174.441 174.700 0.011 0.000 0.964 389 T CA -0.186 61.952 62.100 0.063 0.000 0.895 389 T CB 0.135 69.048 68.868 0.074 0.000 1.163 389 T HN -0.350 nan 8.240 nan 0.000 0.517 390 D N 2.867 123.254 120.400 -0.021 0.000 2.380 390 D HA 0.369 5.009 4.640 -0.001 0.000 0.230 390 D C 1.104 177.373 176.300 -0.052 0.000 1.154 390 D CA -0.075 53.902 54.000 -0.039 0.000 0.859 390 D CB 1.623 42.390 40.800 -0.056 0.000 1.045 390 D HN 0.368 nan 8.370 nan 0.000 0.495 391 S N 1.124 116.801 115.700 -0.038 0.000 2.603 391 S HA -0.019 4.451 4.470 -0.001 0.000 0.220 391 S C 0.597 175.159 174.600 -0.064 0.000 0.967 391 S CA -0.330 57.844 58.200 -0.042 0.000 0.920 391 S CB 0.139 63.326 63.200 -0.021 0.000 0.773 391 S HN 0.250 nan 8.310 nan 0.000 0.529 392 D N 2.669 123.031 120.400 -0.063 0.000 2.382 392 D HA 0.424 5.064 4.640 -0.001 0.000 0.240 392 D C 0.459 176.704 176.300 -0.092 0.000 1.146 392 D CA 0.367 54.328 54.000 -0.065 0.000 0.897 392 D CB 1.117 41.890 40.800 -0.046 0.000 1.197 392 D HN 0.454 nan 8.370 nan 0.000 0.432 393 A N 2.009 124.776 122.820 -0.088 0.000 2.520 393 A HA 0.115 4.435 4.320 -0.001 0.000 0.235 393 A C 0.048 177.586 177.584 -0.077 0.000 1.065 393 A CA -0.311 51.665 52.037 -0.100 0.000 0.764 393 A CB 0.122 19.082 19.000 -0.066 0.000 1.002 393 A HN 0.381 nan 8.150 nan 0.000 0.502 394 L N 1.098 122.265 121.223 -0.093 0.000 2.452 394 L HA 0.387 4.727 4.340 -0.001 0.000 0.267 394 L C 1.015 177.948 176.870 0.104 0.000 1.188 394 L CA 0.413 55.242 54.840 -0.018 0.000 0.821 394 L CB 0.388 42.412 42.059 -0.057 0.000 1.102 394 L HN 0.764 nan 8.230 nan 0.000 0.470 395 A N 3.306 126.167 122.820 0.069 0.000 2.310 395 A HA 0.408 4.727 4.320 -0.001 0.000 0.300 395 A C -0.298 177.275 177.584 -0.017 0.000 1.269 395 A CA -0.567 51.489 52.037 0.030 0.000 0.909 395 A CB -0.124 18.866 19.000 -0.016 0.000 1.144 395 A HN 0.597 nan 8.150 nan 0.000 0.540 396 L N 3.621 124.786 121.223 -0.097 0.000 2.584 396 L HA 0.096 4.436 4.340 -0.001 0.000 0.272 396 L C 1.446 178.162 176.870 -0.256 0.000 1.195 396 L CA 1.340 55.906 54.840 -0.457 0.000 0.920 396 L CB 0.691 42.534 42.059 -0.360 0.000 1.173 396 L HN 0.750 nan 8.230 nan 0.000 0.489 397 S N 3.009 118.551 115.700 -0.263 0.000 2.468 397 S HA 0.500 4.969 4.470 -0.001 0.000 0.226 397 S C 0.522 175.099 174.600 -0.038 0.000 1.051 397 S CA 0.398 58.568 58.200 -0.050 0.000 0.943 397 S CB -0.021 63.254 63.200 0.125 0.000 0.810 397 S HN 1.087 nan 8.310 nan 0.000 0.509 398 G N -0.020 108.704 108.800 -0.127 0.000 2.377 398 G HA2 0.394 4.354 3.960 -0.001 0.000 0.297 398 G HA3 0.394 4.354 3.960 -0.001 0.000 0.297 398 G C -1.790 173.046 174.900 -0.107 0.000 1.547 398 G CA -0.534 44.526 45.100 -0.067 0.000 0.833 398 G HN 0.250 nan 8.290 nan 0.000 0.583 399 V N 2.414 122.297 119.914 -0.052 0.000 2.389 399 V HA 0.252 4.372 4.120 -0.001 0.000 0.264 399 V C 1.244 177.303 176.094 -0.059 0.000 1.049 399 V CA 0.074 62.345 62.300 -0.048 0.000 0.932 399 V CB 0.997 32.817 31.823 -0.005 0.000 1.011 399 V HN 0.797 nan 8.190 nan 0.000 0.475 400 M N 4.087 123.588 119.600 -0.165 0.000 2.447 400 M HA 0.164 4.644 4.480 -0.001 0.000 0.266 400 M C -0.034 176.206 176.300 -0.101 0.000 1.120 400 M CA 1.061 56.147 55.300 -0.356 0.000 1.166 400 M CB 0.596 32.757 32.600 -0.732 0.000 1.349 400 M HN 0.447 nan 8.290 nan 0.000 0.463 401 V N 0.454 120.338 119.914 -0.050 0.000 2.686 401 V HA 0.241 4.360 4.120 -0.001 0.000 0.306 401 V C -0.045 176.055 176.094 0.010 0.000 1.065 401 V CA -1.167 61.137 62.300 0.007 0.000 0.894 401 V CB 1.765 33.607 31.823 0.033 0.000 1.004 401 V HN 0.361 nan 8.190 nan 0.000 0.424 402 S N 4.567 120.272 115.700 0.008 0.000 2.584 402 S HA 0.167 4.636 4.470 -0.001 0.000 0.270 402 S C 1.187 175.799 174.600 0.019 0.000 1.346 402 S CA 0.156 58.362 58.200 0.010 0.000 1.018 402 S CB 0.717 63.917 63.200 -0.001 0.000 0.899 402 S HN 0.758 nan 8.310 nan 0.000 0.542 403 M N 1.414 121.027 119.600 0.021 0.000 2.202 403 M HA -0.069 4.411 4.480 -0.001 0.000 0.262 403 M C 1.611 177.927 176.300 0.025 0.000 1.063 403 M CA 1.862 57.177 55.300 0.024 0.000 1.097 403 M CB -0.648 31.965 32.600 0.021 0.000 1.382 403 M HN 0.885 nan 8.290 nan 0.000 0.413 404 E N 0.175 120.387 120.200 0.020 0.000 2.418 404 E HA -0.030 4.319 4.350 -0.001 0.000 0.197 404 E C 0.026 176.640 176.600 0.023 0.000 1.026 404 E CA 0.532 56.943 56.400 0.019 0.000 0.862 404 E CB 0.052 29.759 29.700 0.012 0.000 0.799 404 E HN 0.461 nan 8.360 nan 0.000 0.518 405 E N 0.958 121.174 120.200 0.026 0.000 2.214 405 E HA 0.214 4.563 4.350 -0.001 0.000 0.274 405 E C -2.394 174.242 176.600 0.061 0.000 0.977 405 E CA -2.557 53.861 56.400 0.031 0.000 0.827 405 E CB 1.070 30.781 29.700 0.019 0.000 1.130 405 E HN -0.043 nan 8.360 nan 0.000 0.394 406 P HA 0.102 nan 4.420 nan 0.000 0.268 406 P C -0.348 177.078 177.300 0.209 0.000 1.205 406 P CA -0.199 63.003 63.100 0.170 0.000 0.771 406 P CB 0.620 32.368 31.700 0.081 0.000 0.858 407 G N 2.095 111.090 108.800 0.325 0.000 2.845 407 G HA2 0.404 4.364 3.960 -0.001 0.000 0.282 407 G HA3 0.404 4.364 3.960 -0.001 0.000 0.282 407 G C -0.981 174.136 174.900 0.363 0.000 1.546 407 G CA -0.443 44.829 45.100 0.287 0.000 1.089 407 G HN 0.339 nan 8.290 nan 0.000 0.558 408 W N 0.929 122.276 121.300 0.079 0.000 2.398 408 W HA 0.525 5.185 4.660 -0.000 0.000 0.645 408 W C 0.319 177.010 176.519 0.287 0.000 1.805 408 W CA -0.781 56.638 57.345 0.123 0.000 0.942 408 W CB -0.560 28.905 29.460 0.007 0.000 3.378 408 W HN 0.306 nan 8.180 nan 0.000 0.713 409 Y N 1.701 122.249 120.300 0.413 0.000 2.550 409 Y HA 0.253 4.803 4.550 -0.001 0.000 0.343 409 Y C 0.800 176.896 175.900 0.328 0.000 1.245 409 Y CA -0.835 57.463 58.100 0.331 0.000 1.462 409 Y CB -0.291 38.382 38.460 0.356 0.000 1.340 409 Y HN 0.021 nan 8.280 nan 0.000 0.604 410 S N 2.765 118.714 115.700 0.415 0.000 2.599 410 S HA 0.914 5.383 4.470 -0.001 0.000 0.287 410 S C -1.194 173.625 174.600 0.364 0.000 1.105 410 S CA -0.837 57.535 58.200 0.287 0.000 0.899 410 S CB 2.248 65.529 63.200 0.135 0.000 1.100 410 S HN 0.447 nan 8.310 nan 0.000 0.482 411 F N -1.665 118.446 119.950 0.269 0.000 2.662 411 F HA 0.936 5.462 4.527 -0.001 0.000 0.312 411 F C -0.074 175.907 175.800 0.301 0.000 1.113 411 F CA -1.029 57.131 58.000 0.267 0.000 0.951 411 F CB 0.876 40.061 39.000 0.309 0.000 1.344 411 F HN 0.886 nan 8.300 nan 0.000 0.462 412 G N 0.334 109.383 108.800 0.415 0.000 2.441 412 G HA2 0.755 4.715 3.960 -0.001 0.000 0.334 412 G HA3 0.755 4.715 3.960 -0.001 0.000 0.334 412 G C -1.783 173.442 174.900 0.542 0.000 1.161 412 G CA -0.885 44.386 45.100 0.286 0.000 0.935 412 G HN 1.142 nan 8.290 nan 0.000 0.488 413 F N -1.857 118.230 119.950 0.228 0.000 2.773 413 F HA 0.754 5.281 4.527 -0.001 0.000 0.314 413 F C -1.161 174.729 175.800 0.150 0.000 1.160 413 F CA -1.329 56.812 58.000 0.235 0.000 0.920 413 F CB 1.458 40.665 39.000 0.345 0.000 1.323 413 F HN 0.442 nan 8.300 nan 0.000 0.457 414 E N 1.862 122.266 120.200 0.340 0.000 2.256 414 E HA 0.560 4.910 4.350 -0.001 0.000 0.268 414 E C -1.363 175.377 176.600 0.233 0.000 0.877 414 E CA -0.776 55.714 56.400 0.150 0.000 0.757 414 E CB 3.071 32.840 29.700 0.115 0.000 1.183 414 E HN 0.561 nan 8.360 nan 0.000 0.418 415 I N 2.410 123.066 120.570 0.143 0.000 2.385 415 I HA 0.237 4.407 4.170 -0.001 0.000 0.294 415 I C 0.110 176.270 176.117 0.071 0.000 0.988 415 I CA -0.693 60.696 61.300 0.148 0.000 1.265 415 I CB 0.910 38.988 38.000 0.130 0.000 1.388 415 I HN 0.189 nan 8.210 nan 0.000 0.480 416 K N 4.529 124.967 120.400 0.063 0.000 2.273 416 K HA 0.194 4.513 4.320 -0.001 0.000 0.287 416 K C -0.556 176.055 176.600 0.018 0.000 1.089 416 K CA -0.543 55.763 56.287 0.031 0.000 0.909 416 K CB 0.695 33.206 32.500 0.018 0.000 1.123 416 K HN 0.457 nan 8.250 nan 0.000 0.473 417 D N 2.032 122.437 120.400 0.008 0.000 2.414 417 D HA 0.052 4.691 4.640 -0.001 0.000 0.259 417 D C 0.958 177.258 176.300 0.000 0.000 1.269 417 D CA -0.093 53.907 54.000 0.000 0.000 1.028 417 D CB 0.935 41.729 40.800 -0.009 0.000 1.093 417 D HN 0.214 nan 8.370 nan 0.000 0.545 418 K N -0.381 120.018 120.400 -0.003 0.000 2.057 418 K HA -0.066 4.254 4.320 -0.001 0.000 0.207 418 K C 1.093 177.692 176.600 -0.002 0.000 1.049 418 K CA 1.240 57.525 56.287 -0.003 0.000 0.931 418 K CB 0.136 32.633 32.500 -0.004 0.000 0.714 418 K HN 0.254 nan 8.250 nan 0.000 0.440 419 K N -0.754 119.644 120.400 -0.003 0.000 2.477 419 K HA 0.126 4.445 4.320 -0.001 0.000 0.208 419 K C -0.454 176.146 176.600 -0.001 0.000 1.117 419 K CA -0.151 56.135 56.287 -0.003 0.000 1.039 419 K CB 1.115 33.612 32.500 -0.005 0.000 0.937 419 K HN 0.238 nan 8.250 nan 0.000 0.570 420 c N -1.118 117.482 118.600 0.000 0.000 3.288 420 c HA 0.543 5.113 4.570 -0.001 0.000 0.318 420 c C -1.629 172.463 174.090 0.002 0.000 1.356 420 c CA -1.351 54.979 56.329 0.002 0.000 1.359 420 c CB 1.428 43.938 42.510 0.000 0.000 1.688 420 c HN 0.031 nan 8.230 nan 0.000 0.467 421 D N 1.033 121.436 120.400 0.006 0.000 2.177 421 D HA 0.526 5.166 4.640 -0.001 0.000 0.247 421 D C -0.523 175.763 176.300 -0.023 0.000 1.063 421 D CA -0.148 53.856 54.000 0.007 0.000 0.867 421 D CB 1.975 42.792 40.800 0.028 0.000 1.168 421 D HN 0.505 nan 8.370 nan 0.000 0.445 422 V N 4.585 124.470 119.914 -0.048 0.000 2.318 422 V HA 0.265 4.385 4.120 -0.001 0.000 0.271 422 V C -2.127 173.848 176.094 -0.199 0.000 1.030 422 V CA -1.585 60.639 62.300 -0.127 0.000 0.844 422 V CB 1.222 32.967 31.823 -0.131 0.000 1.015 422 V HN 0.381 nan 8.190 nan 0.000 0.460 423 P HA 0.370 nan 4.420 nan 0.000 0.275 423 P C -0.702 176.287 177.300 -0.517 0.000 1.227 423 P CA -0.208 62.719 63.100 -0.287 0.000 0.781 423 P CB 0.827 32.434 31.700 -0.154 0.000 0.906 424 c N 2.886 121.170 118.600 -0.526 0.000 3.173 424 c HA 0.602 5.172 4.570 -0.001 0.000 0.310 424 c C -0.539 173.291 174.090 -0.434 0.000 1.306 424 c CA -0.497 55.444 56.329 -0.647 0.000 1.426 424 c CB 1.771 43.467 42.510 -1.356 0.000 1.800 424 c HN 0.447 nan 8.230 nan 0.000 0.470 425 I N 1.888 122.374 120.570 -0.141 0.000 2.533 425 I HA 0.519 4.689 4.170 -0.001 0.000 0.290 425 I C 0.413 176.472 176.117 -0.095 0.000 1.056 425 I CA 0.319 61.571 61.300 -0.080 0.000 1.057 425 I CB 1.582 39.577 38.000 -0.008 0.000 1.240 425 I HN 0.905 nan 8.210 nan 0.000 0.423 426 G N 6.313 114.780 108.800 -0.555 0.000 2.434 426 G HA2 0.809 4.768 3.960 -0.001 0.000 0.330 426 G HA3 0.809 4.768 3.960 -0.001 0.000 0.330 426 G C -0.901 173.638 174.900 -0.601 0.000 1.155 426 G CA -0.442 44.173 45.100 -0.807 0.000 0.917 426 G HN 0.479 nan 8.290 nan 0.000 0.493 427 I N 0.383 120.906 120.570 -0.078 0.000 2.500 427 I HA 0.216 4.386 4.170 -0.001 0.000 0.286 427 I C -0.169 176.105 176.117 0.261 0.000 1.063 427 I CA -0.538 60.833 61.300 0.118 0.000 1.062 427 I CB 2.461 40.529 38.000 0.113 0.000 1.223 427 I HN 0.478 nan 8.210 nan 0.000 0.435 428 E N 7.522 127.938 120.200 0.359 0.000 2.257 428 E HA 0.308 4.657 4.350 -0.001 0.000 0.278 428 E C -0.945 175.759 176.600 0.173 0.000 1.049 428 E CA -0.294 56.286 56.400 0.300 0.000 0.876 428 E CB 0.738 30.653 29.700 0.357 0.000 1.035 428 E HN 0.520 nan 8.360 nan 0.000 0.419 429 M N 5.060 124.678 119.600 0.030 0.000 2.131 429 M HA 0.225 4.704 4.480 -0.001 0.000 0.345 429 M C -0.831 175.193 176.300 -0.461 0.000 1.060 429 M CA -0.696 54.539 55.300 -0.108 0.000 1.011 429 M CB 1.416 33.976 32.600 -0.067 0.000 1.328 429 M HN 0.160 nan 8.290 nan 0.000 0.396 430 V N 2.173 121.646 119.914 -0.735 0.000 2.614 430 V HA 0.048 4.168 4.120 -0.001 0.000 0.291 430 V C 0.022 175.524 176.094 -0.985 0.000 1.049 430 V CA -0.305 61.329 62.300 -1.111 0.000 1.038 430 V CB 0.427 31.056 31.823 -1.990 0.000 0.980 430 V HN 0.631 nan 8.190 nan 0.000 0.481 431 H N 2.564 121.249 119.070 -0.643 0.000 2.911 431 H HA 0.363 4.919 4.556 -0.001 0.000 0.273 431 H C -0.470 174.393 175.328 -0.775 0.000 1.157 431 H CA -0.303 55.371 56.048 -0.623 0.000 1.402 431 H CB 0.076 29.435 29.762 -0.673 0.000 1.463 431 H HN 0.560 nan 8.280 nan 0.000 0.475 432 D N 2.291 122.442 120.400 -0.415 0.000 2.440 432 D HA 0.258 4.898 4.640 -0.001 0.000 0.239 432 D C 0.755 176.979 176.300 -0.127 0.000 1.084 432 D CA -0.686 53.194 54.000 -0.200 0.000 0.843 432 D CB 0.998 41.828 40.800 0.051 0.000 1.097 432 D HN 0.698 nan 8.370 nan 0.000 0.531 433 G N 2.043 110.737 108.800 -0.177 0.000 3.575 433 G HA2 0.538 4.497 3.960 -0.001 0.000 0.273 433 G HA3 0.538 4.497 3.960 -0.001 0.000 0.273 433 G C 0.712 175.566 174.900 -0.077 0.000 1.053 433 G CA 0.099 45.117 45.100 -0.138 0.000 0.803 433 G HN 0.884 nan 8.290 nan 0.000 0.528 434 G N 0.907 109.682 108.800 -0.041 0.000 2.710 434 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.668 434 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.668 434 G C 0.681 175.535 174.900 -0.077 0.000 1.320 434 G CA -0.012 45.061 45.100 -0.045 0.000 0.860 434 G HN 0.758 nan 8.290 nan 0.000 0.538 435 K N -0.536 119.821 120.400 -0.073 0.000 2.525 435 K HA 0.130 4.450 4.320 -0.001 0.000 0.192 435 K C 0.777 177.363 176.600 -0.023 0.000 1.029 435 K CA 1.572 57.816 56.287 -0.071 0.000 1.029 435 K CB 0.229 32.691 32.500 -0.063 0.000 0.814 435 K HN 0.401 nan 8.250 nan 0.000 0.503 436 E N 1.622 121.814 120.200 -0.012 0.000 2.451 436 E HA 0.067 4.417 4.350 -0.001 0.000 0.194 436 E C -0.170 176.458 176.600 0.047 0.000 1.027 436 E CA 0.195 56.610 56.400 0.024 0.000 0.914 436 E CB 0.876 30.587 29.700 0.018 0.000 1.054 436 E HN 0.452 nan 8.360 nan 0.000 0.461 437 T N -1.948 112.609 114.554 0.004 0.000 2.696 437 T HA 0.331 4.681 4.350 -0.001 0.000 0.291 437 T C -0.063 174.573 174.700 -0.107 0.000 1.095 437 T CA -1.168 60.925 62.100 -0.011 0.000 1.026 437 T CB 0.827 69.609 68.868 -0.143 0.000 1.390 437 T HN 0.228 nan 8.240 nan 0.000 0.513 438 W N 1.381 122.384 121.300 -0.494 0.000 2.170 438 W HA 0.383 5.043 4.660 0.000 0.000 0.342 438 W C -0.786 175.597 176.519 -0.227 0.000 1.294 438 W CA -0.051 56.941 57.345 -0.588 0.000 1.246 438 W CB -0.346 28.410 29.460 -1.174 0.000 1.156 438 W HN 0.724 nan 8.180 nan 0.000 0.572 439 H N 2.479 121.489 119.070 -0.101 0.000 2.970 439 H HA 0.329 4.885 4.556 -0.001 0.000 0.315 439 H C -1.122 174.210 175.328 0.007 0.000 0.992 439 H CA -0.029 55.903 56.048 -0.195 0.000 1.363 439 H CB 1.885 31.562 29.762 -0.141 0.000 1.532 439 H HN 0.548 nan 8.280 nan 0.000 0.514 440 S N 2.687 118.253 115.700 -0.223 0.000 2.973 440 S HA 0.897 5.367 4.470 -0.001 0.000 0.317 440 S C -1.547 173.017 174.600 -0.061 0.000 1.196 440 S CA 0.050 58.257 58.200 0.012 0.000 0.894 440 S CB 1.732 65.056 63.200 0.206 0.000 1.292 440 S HN 0.783 nan 8.310 nan 0.000 0.614 441 A N 0.052 122.989 122.820 0.195 0.000 2.594 441 A HA 0.877 5.197 4.320 -0.001 0.000 0.295 441 A C -0.497 177.267 177.584 0.300 0.000 1.071 441 A CA -0.090 51.974 52.037 0.047 0.000 0.685 441 A CB 0.941 19.910 19.000 -0.051 0.000 1.285 441 A HN 1.305 nan 8.150 nan 0.000 0.405 442 A N 0.188 123.109 122.820 0.167 0.000 2.242 442 A HA 0.866 5.185 4.320 -0.001 0.000 0.304 442 A C 0.101 177.797 177.584 0.186 0.000 1.100 442 A CA -0.189 51.982 52.037 0.223 0.000 0.860 442 A CB 0.448 19.558 19.000 0.183 0.000 1.168 442 A HN 1.104 nan 8.150 nan 0.000 0.503 443 T N 0.659 115.332 114.554 0.200 0.000 2.881 443 T HA 0.617 4.967 4.350 -0.001 0.000 0.291 443 T C -0.462 174.330 174.700 0.153 0.000 0.990 443 T CA 0.128 62.353 62.100 0.208 0.000 0.976 443 T CB 1.370 70.361 68.868 0.205 0.000 0.970 443 T HN 1.114 nan 8.240 nan 0.000 0.438 444 A N 3.487 126.415 122.820 0.179 0.000 2.292 444 A HA 0.829 5.148 4.320 -0.001 0.000 0.319 444 A C -0.626 177.096 177.584 0.231 0.000 1.206 444 A CA -0.595 51.557 52.037 0.192 0.000 0.835 444 A CB 0.109 19.260 19.000 0.252 0.000 1.164 444 A HN 0.724 nan 8.150 nan 0.000 0.505 445 I N 1.625 122.309 120.570 0.190 0.000 2.441 445 I HA 0.491 4.661 4.170 -0.001 0.000 0.295 445 I C -0.829 175.366 176.117 0.131 0.000 0.994 445 I CA -0.170 61.266 61.300 0.226 0.000 1.144 445 I CB 1.418 39.556 38.000 0.230 0.000 1.314 445 I HN 0.607 nan 8.210 nan 0.000 0.445 446 Y N 3.470 123.804 120.300 0.057 0.000 2.477 446 Y HA 0.702 5.252 4.550 -0.000 0.000 0.347 446 Y C -0.486 175.369 175.900 -0.075 0.000 0.981 446 Y CA -0.539 57.591 58.100 0.049 0.000 1.033 446 Y CB 2.247 40.792 38.460 0.143 0.000 1.245 446 Y HN 0.508 nan 8.280 nan 0.000 0.455 447 c N 2.530 121.017 118.600 -0.188 0.000 2.994 447 c HA 0.402 4.971 4.570 -0.001 0.000 0.305 447 c C -0.599 172.793 174.090 -1.164 0.000 1.251 447 c CA -1.213 54.681 56.329 -0.727 0.000 1.478 447 c CB 1.740 43.987 42.510 -0.439 0.000 1.922 447 c HN 0.796 nan 8.230 nan 0.000 0.472 448 L N 3.876 124.011 121.223 -1.813 0.000 2.628 448 L HA 0.331 4.671 4.340 -0.001 0.000 0.274 448 L C -0.002 176.555 176.870 -0.521 0.000 1.209 448 L CA 1.543 55.693 54.840 -1.150 0.000 0.930 448 L CB -0.087 41.498 42.059 -0.791 0.000 1.183 448 L HN 0.793 nan 8.230 nan 0.000 0.492 449 M N 4.424 123.845 119.600 -0.298 0.000 2.307 449 M HA 0.622 5.102 4.480 -0.001 0.000 0.279 449 M C 0.196 176.454 176.300 -0.069 0.000 1.080 449 M CA -0.191 55.014 55.300 -0.158 0.000 0.964 449 M CB 1.142 33.653 32.600 -0.148 0.000 1.825 449 M HN 0.778 nan 8.290 nan 0.000 0.489 450 G N 2.976 111.751 108.800 -0.042 0.000 2.591 450 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.278 450 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.278 450 G C -0.351 174.565 174.900 0.028 0.000 1.293 450 G CA 0.297 45.393 45.100 -0.006 0.000 0.930 450 G HN 1.756 nan 8.290 nan 0.000 0.562 451 S N -1.428 114.295 115.700 0.038 0.000 2.806 451 S HA 1.006 5.475 4.470 -0.001 0.000 0.315 451 S C 0.897 175.537 174.600 0.067 0.000 1.127 451 S CA 0.536 58.774 58.200 0.063 0.000 0.918 451 S CB 1.544 64.773 63.200 0.049 0.000 1.240 451 S HN 2.998 nan 8.310 nan 0.000 0.552 452 G N 0.399 109.245 108.800 0.078 0.000 2.484 452 G HA2 -0.034 3.925 3.960 -0.001 0.000 0.225 452 G HA3 -0.034 3.925 3.960 -0.001 0.000 0.225 452 G C -1.209 173.751 174.900 0.100 0.000 1.250 452 G CA -0.255 44.889 45.100 0.072 0.000 0.926 452 G HN 0.914 nan 8.290 nan 0.000 0.581 453 Q N -0.626 119.227 119.800 0.087 0.000 2.235 453 Q HA 0.717 5.056 4.340 -0.001 0.000 0.256 453 Q C 0.495 176.567 176.000 0.120 0.000 0.951 453 Q CA -0.672 55.194 55.803 0.104 0.000 0.890 453 Q CB 1.923 30.707 28.738 0.077 0.000 1.279 453 Q HN 0.817 nan 8.270 nan 0.000 0.444 454 L N 2.336 123.651 121.223 0.153 0.000 2.540 454 L HA -0.080 4.260 4.340 -0.001 0.000 0.276 454 L C -0.329 176.640 176.870 0.164 0.000 1.212 454 L CA 0.105 55.055 54.840 0.183 0.000 0.893 454 L CB 0.319 42.498 42.059 0.201 0.000 1.138 454 L HN 0.676 nan 8.230 nan 0.000 0.491 455 L N 5.127 126.464 121.223 0.189 0.000 2.547 455 L HA 0.311 4.651 4.340 -0.001 0.000 0.218 455 L C -0.271 176.778 176.870 0.299 0.000 1.048 455 L CA 0.725 55.662 54.840 0.162 0.000 0.859 455 L CB -0.175 41.921 42.059 0.061 0.000 1.128 455 L HN 0.583 nan 8.230 nan 0.000 0.483 456 W N 1.015 122.392 121.300 0.128 0.000 2.950 456 W HA 0.364 5.024 4.660 -0.000 0.000 0.340 456 W C -0.327 176.319 176.519 0.212 0.000 1.139 456 W CA -1.623 55.797 57.345 0.125 0.000 1.188 456 W CB 1.163 30.669 29.460 0.078 0.000 1.426 456 W HN 0.075 nan 8.180 nan 0.000 0.531 457 D N 0.527 121.031 120.400 0.175 0.000 2.437 457 D HA 0.508 5.148 4.640 -0.001 0.000 0.259 457 D C -0.882 175.410 176.300 -0.013 0.000 1.118 457 D CA -0.239 53.820 54.000 0.099 0.000 1.017 457 D CB 1.630 42.431 40.800 0.001 0.000 1.120 457 D HN 0.097 nan 8.370 nan 0.000 0.541 458 T N -0.139 114.450 114.554 0.058 0.000 2.824 458 T HA 0.479 4.829 4.350 -0.001 0.000 0.282 458 T C -0.198 174.491 174.700 -0.018 0.000 0.993 458 T CA -0.759 61.357 62.100 0.027 0.000 0.967 458 T CB 1.392 70.364 68.868 0.173 0.000 0.960 458 T HN 0.486 nan 8.240 nan 0.000 0.441 459 V N 0.848 120.727 119.914 -0.058 0.000 2.715 459 V HA 0.691 4.811 4.120 -0.001 0.000 0.310 459 V C 1.270 177.364 176.094 -0.000 0.000 1.054 459 V CA -0.358 61.921 62.300 -0.035 0.000 0.928 459 V CB 1.376 33.159 31.823 -0.067 0.000 1.007 459 V HN 0.947 nan 8.190 nan 0.000 0.437 460 T N -0.181 114.391 114.554 0.031 0.000 2.904 460 T HA 0.156 4.506 4.350 -0.001 0.000 0.267 460 T C 1.704 176.443 174.700 0.066 0.000 1.059 460 T CA 1.640 63.792 62.100 0.088 0.000 1.137 460 T CB -0.662 68.316 68.868 0.183 0.000 0.879 460 T HN 2.626 nan 8.240 nan 0.000 0.467 461 G N 0.624 109.444 108.800 0.035 0.000 2.166 461 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.260 461 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.260 461 G C 0.096 175.004 174.900 0.013 0.000 0.986 461 G CA 0.237 45.341 45.100 0.006 0.000 0.683 461 G HN 0.806 nan 8.290 nan 0.000 0.527 462 V N 0.714 120.668 119.914 0.067 0.000 2.509 462 V HA 0.525 4.645 4.120 -0.001 0.000 0.284 462 V C 0.088 176.220 176.094 0.064 0.000 1.047 462 V CA -0.447 61.882 62.300 0.048 0.000 0.952 462 V CB 1.898 33.736 31.823 0.026 0.000 0.988 462 V HN 0.329 nan 8.190 nan 0.000 0.469 463 D N 4.088 124.518 120.400 0.051 0.000 2.427 463 D HA 0.320 4.960 4.640 -0.001 0.000 0.226 463 D C 0.811 177.175 176.300 0.106 0.000 1.076 463 D CA -0.385 53.650 54.000 0.059 0.000 0.849 463 D CB 1.452 42.275 40.800 0.040 0.000 1.052 463 D HN 0.480 nan 8.370 nan 0.000 0.515 464 M N 2.353 122.022 119.600 0.114 0.000 2.539 464 M HA -0.087 4.393 4.480 -0.001 0.000 0.261 464 M C 1.536 177.989 176.300 0.256 0.000 1.069 464 M CA 0.770 56.198 55.300 0.213 0.000 1.081 464 M CB 0.113 32.657 32.600 -0.094 0.000 1.412 464 M HN 0.448 nan 8.290 nan 0.000 0.482 465 A N 0.028 122.931 122.820 0.137 0.000 2.251 465 A HA 0.290 4.609 4.320 -0.001 0.000 0.209 465 A C 1.008 178.655 177.584 0.105 0.000 1.187 465 A CA -0.007 52.101 52.037 0.118 0.000 0.823 465 A CB -0.063 18.978 19.000 0.069 0.000 0.846 465 A HN 0.316 nan 8.150 nan 0.000 0.486 466 L N 0.000 121.282 121.223 0.098 0.000 2.949 466 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 466 L CA 0.000 54.873 54.840 0.055 0.000 0.813 466 L CB 0.000 42.078 42.059 0.032 0.000 0.961 466 L HN 0.000 nan 8.230 nan 0.000 0.502