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 2efg_1_A DATA FIRST_RESID 7 DATA SEQUENCE YDLKRLRNIG IAAHIDAGKT TTTERILYYT GRIXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX AAVTTCFWKD HRINIIDTPG HVDFTIEVER SMRVLDGAIV DATA SEQUENCE VFDSSQGVEP QSETVWRQAE KYKVPRIAFA NKMDKTGADL WLVIRTMQER DATA SEQUENCE LGARPVVMQL PIGREDTFSG IIDVLRMKAY TYGNDLGTDI REIPIPEEYL DATA SEQUENCE DNAREYHEKL VEVAADFDEN IMLKYLEGEE PTEEELVAAI RKGTIDLKIT DATA SEQUENCE PVFLGSALKN KGVQLLLDAV VDYLPSPLDI PPIKGTTPEG EVVEIHPDPN DATA SEQUENCE GPLAALAFKI MADPYVGRLT FIRVYSGTLT SGSYVYNTTK GRKERVARLL DATA SEQUENCE RMHANHREEV EELKAGDLGA VVGLKETITG DTLVGEDAPR VILESXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXV GKPQVAYRET ITKPVDVEGK FIRQTGGRGQ DATA SEQUENCE YGHVKIKVEP LPRGSGFEFV NAIVGGVIPK EYIPAVQKGI EEAMQSGPLI DATA SEQUENCE GFPVVDIKVT LYDGSYHEVD SSEMAFKIAG SMAIKEAVQK GDPVILEPIM DATA SEQUENCE RVEVTTPEEY MGDVIGDLNA RRGQILGMEP RGNAQVIRAF VPLAEMFGYA DATA SEQUENCE TDLRSKTQGR GSFVMFFDHY QEVPKQVQEK LIK 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 7 Y HA 0.000 nan 4.550 nan 0.000 0.201 7 Y C 0.000 175.904 175.900 0.007 0.000 1.272 7 Y CA 0.000 58.114 58.100 0.024 0.000 1.940 7 Y CB 0.000 38.475 38.460 0.025 0.000 1.050 8 D N 5.144 125.199 120.400 -0.575 0.000 2.646 8 D HA 0.221 4.880 4.640 0.032 0.000 0.245 8 D C -0.054 175.809 176.300 -0.728 0.000 1.099 8 D CA -0.474 53.207 54.000 -0.531 0.000 0.849 8 D CB 2.449 43.086 40.800 -0.271 0.000 1.448 8 D HN 0.632 nan 8.370 nan 0.000 0.489 9 L N 4.132 124.999 121.223 -0.594 0.000 2.109 9 L HA 0.081 4.440 4.340 0.032 0.000 0.207 9 L C 1.845 178.603 176.870 -0.187 0.000 1.086 9 L CA 1.736 56.350 54.840 -0.376 0.000 0.760 9 L CB -0.383 41.582 42.059 -0.157 0.000 0.910 9 L HN 0.415 nan 8.230 nan 0.000 0.437 10 K N -0.667 119.643 120.400 -0.150 0.000 2.283 10 K HA -0.062 4.277 4.320 0.032 0.000 0.202 10 K C 1.623 178.186 176.600 -0.061 0.000 1.048 10 K CA 0.847 57.090 56.287 -0.073 0.000 0.948 10 K CB -0.043 32.425 32.500 -0.052 0.000 0.742 10 K HN 0.321 nan 8.250 nan 0.000 0.458 11 R N 0.471 120.871 120.500 -0.166 0.000 2.356 11 R HA 0.114 4.473 4.340 0.032 0.000 0.234 11 R C -0.337 175.925 176.300 -0.064 0.000 0.929 11 R CA -0.153 55.798 56.100 -0.248 0.000 1.084 11 R CB 0.110 30.133 30.300 -0.462 0.000 1.105 11 R HN -0.038 nan 8.270 nan 0.000 0.515 12 L N 0.988 122.187 121.223 -0.040 0.000 2.334 12 L HA 0.278 4.637 4.340 0.032 0.000 0.277 12 L C 0.038 176.919 176.870 0.019 0.000 1.075 12 L CA 0.019 54.849 54.840 -0.016 0.000 0.804 12 L CB 1.095 43.136 42.059 -0.030 0.000 1.174 12 L HN -0.125 nan 8.230 nan 0.000 0.438 13 R N 2.876 123.372 120.500 -0.006 0.000 2.545 13 R HA 0.331 4.690 4.340 0.032 0.000 0.289 13 R C -1.247 175.017 176.300 -0.060 0.000 1.327 13 R CA -0.575 55.510 56.100 -0.026 0.000 1.040 13 R CB 0.918 31.200 30.300 -0.030 0.000 1.176 13 R HN 0.515 nan 8.270 nan 0.000 0.518 14 N N 4.303 122.970 118.700 -0.056 0.000 2.462 14 N HA 0.324 5.083 4.740 0.032 0.000 0.242 14 N C 0.324 175.782 175.510 -0.087 0.000 1.010 14 N CA -0.137 52.869 53.050 -0.074 0.000 0.939 14 N CB 1.627 40.076 38.487 -0.063 0.000 1.127 14 N HN 0.539 nan 8.380 nan 0.000 0.509 15 I N -1.964 118.544 120.570 -0.104 0.000 2.846 15 I HA 0.880 5.069 4.170 0.032 0.000 0.307 15 I C 0.129 176.173 176.117 -0.122 0.000 1.053 15 I CA -1.093 60.141 61.300 -0.111 0.000 1.050 15 I CB 2.322 40.250 38.000 -0.119 0.000 1.239 15 I HN 0.248 nan 8.210 nan 0.000 0.439 16 G N 3.485 112.213 108.800 -0.120 0.000 2.533 16 G HA2 0.744 4.723 3.960 0.032 0.000 0.304 16 G HA3 0.744 4.723 3.960 0.032 0.000 0.304 16 G C -1.294 173.540 174.900 -0.110 0.000 1.263 16 G CA -0.809 44.218 45.100 -0.121 0.000 0.964 16 G HN 0.629 nan 8.290 nan 0.000 0.479 17 I N 1.625 122.134 120.570 -0.102 0.000 2.464 17 I HA 0.441 4.630 4.170 0.032 0.000 0.277 17 I C 0.363 176.432 176.117 -0.080 0.000 1.040 17 I CA -0.570 60.674 61.300 -0.094 0.000 1.153 17 I CB 1.560 39.502 38.000 -0.097 0.000 1.274 17 I HN 0.550 nan 8.210 nan 0.000 0.469 18 A N 5.367 128.141 122.820 -0.078 0.000 2.306 18 A HA 0.966 5.305 4.320 0.032 0.000 0.314 18 A C -0.308 177.230 177.584 -0.077 0.000 1.164 18 A CA -0.261 51.737 52.037 -0.065 0.000 0.822 18 A CB 1.180 20.150 19.000 -0.050 0.000 1.130 18 A HN 0.820 nan 8.150 nan 0.000 0.496 19 A N 1.347 124.135 122.820 -0.052 0.000 2.590 19 A HA 0.527 4.866 4.320 0.032 0.000 0.296 19 A C -0.695 176.901 177.584 0.020 0.000 1.050 19 A CA -0.663 51.348 52.037 -0.043 0.000 0.697 19 A CB 0.272 19.241 19.000 -0.051 0.000 1.277 19 A HN 1.135 nan 8.150 nan 0.000 0.411 20 H N 2.377 121.439 119.070 -0.013 0.000 2.871 20 H HA 0.159 4.733 4.556 0.030 0.000 0.355 20 H C 0.267 175.586 175.328 -0.016 0.000 1.092 20 H CA 0.370 56.426 56.048 0.013 0.000 1.420 20 H CB 0.465 30.260 29.762 0.055 0.000 1.400 20 H HN 0.497 nan 8.280 nan 0.000 0.604 21 I N 4.704 125.127 120.570 -0.244 0.000 2.828 21 I HA -0.224 3.965 4.170 0.032 0.000 0.292 21 I C 0.892 177.073 176.117 0.107 0.000 1.206 21 I CA 0.922 62.161 61.300 -0.102 0.000 1.420 21 I CB -0.776 37.091 38.000 -0.222 0.000 1.368 21 I HN 0.787 nan 8.210 nan 0.000 0.556 22 D N 3.039 123.468 120.400 0.048 0.000 2.839 22 D HA -0.176 4.483 4.640 0.032 0.000 0.194 22 D C 1.446 177.782 176.300 0.060 0.000 0.988 22 D CA 1.225 55.258 54.000 0.055 0.000 1.009 22 D CB -0.819 40.021 40.800 0.068 0.000 1.067 22 D HN 0.705 nan 8.370 nan 0.000 0.444 23 A N 0.386 123.255 122.820 0.081 0.000 2.125 23 A HA 0.412 4.751 4.320 0.032 0.000 0.219 23 A C 1.966 179.577 177.584 0.045 0.000 1.156 23 A CA 1.981 54.057 52.037 0.064 0.000 0.671 23 A CB -0.211 18.833 19.000 0.073 0.000 0.794 23 A HN 1.242 nan 8.150 nan 0.000 0.459 24 G N -0.888 107.934 108.800 0.036 0.000 2.186 24 G HA2 -0.178 3.801 3.960 0.032 0.000 0.130 24 G HA3 -0.178 3.801 3.960 0.032 0.000 0.130 24 G C 0.656 175.574 174.900 0.030 0.000 1.031 24 G CA 0.647 45.770 45.100 0.038 0.000 0.697 24 G HN 0.509 nan 8.290 nan 0.000 0.494 25 K N -0.221 120.182 120.400 0.004 0.000 2.026 25 K HA -0.096 4.243 4.320 0.032 0.000 0.208 25 K C 2.457 179.041 176.600 -0.027 0.000 1.048 25 K CA 2.125 58.400 56.287 -0.019 0.000 0.929 25 K CB -0.293 32.185 32.500 -0.037 0.000 0.713 25 K HN 0.312 nan 8.250 nan 0.000 0.439 26 T N 0.555 115.095 114.554 -0.023 0.000 2.614 26 T HA -0.127 4.242 4.350 0.032 0.000 0.263 26 T C 1.858 176.547 174.700 -0.017 0.000 1.055 26 T CA 2.128 64.213 62.100 -0.025 0.000 1.162 26 T CB -0.632 68.223 68.868 -0.022 0.000 0.863 26 T HN 0.367 nan 8.240 nan 0.000 0.414 27 T N 1.901 116.452 114.554 -0.005 0.000 2.737 27 T HA -0.141 4.228 4.350 0.032 0.000 0.269 27 T C 2.226 176.927 174.700 0.003 0.000 1.040 27 T CA 1.732 63.834 62.100 0.003 0.000 1.142 27 T CB -0.737 68.141 68.868 0.017 0.000 0.861 27 T HN 0.419 nan 8.240 nan 0.000 0.456 28 T N 1.583 116.136 114.554 -0.002 0.000 2.701 28 T HA -0.098 4.271 4.350 0.032 0.000 0.263 28 T C 2.347 176.998 174.700 -0.083 0.000 1.040 28 T CA 1.593 63.663 62.100 -0.049 0.000 1.147 28 T CB -0.719 68.114 68.868 -0.059 0.000 0.865 28 T HN 0.372 nan 8.240 nan 0.000 0.426 29 T N 1.841 116.353 114.554 -0.069 0.000 2.684 29 T HA -0.139 4.230 4.350 0.032 0.000 0.267 29 T C 1.957 176.633 174.700 -0.040 0.000 1.036 29 T CA 1.250 63.307 62.100 -0.072 0.000 1.148 29 T CB -0.295 68.534 68.868 -0.065 0.000 0.863 29 T HN 0.360 nan 8.240 nan 0.000 0.436 30 E N 0.928 121.117 120.200 -0.019 0.000 2.038 30 E HA -0.190 4.179 4.350 0.032 0.000 0.195 30 E C 2.456 179.085 176.600 0.048 0.000 1.000 30 E CA 1.314 57.717 56.400 0.007 0.000 0.803 30 E CB -0.115 29.583 29.700 -0.003 0.000 0.750 30 E HN 0.130 nan 8.360 nan 0.000 0.448 31 R N 0.503 121.034 120.500 0.052 0.000 2.105 31 R HA -0.043 4.316 4.340 0.032 0.000 0.239 31 R C 2.407 178.846 176.300 0.230 0.000 1.135 31 R CA 1.052 57.245 56.100 0.155 0.000 0.967 31 R CB -0.490 29.882 30.300 0.121 0.000 0.861 31 R HN 0.338 nan 8.270 nan 0.000 0.442 32 I N -0.152 120.444 120.570 0.044 0.000 2.252 32 I HA -0.275 3.914 4.170 0.032 0.000 0.245 32 I C 1.830 177.966 176.117 0.032 0.000 1.102 32 I CA 1.161 62.437 61.300 -0.040 0.000 1.385 32 I CB -0.273 37.628 38.000 -0.164 0.000 1.064 32 I HN 0.145 nan 8.210 nan 0.000 0.414 33 L N -0.432 120.817 121.223 0.043 0.000 2.131 33 L HA -0.255 4.104 4.340 0.032 0.000 0.210 33 L C 2.656 179.590 176.870 0.106 0.000 1.092 33 L CA 1.320 56.194 54.840 0.056 0.000 0.759 33 L CB -0.728 41.353 42.059 0.038 0.000 0.903 33 L HN 0.282 nan 8.230 nan 0.000 0.435 34 Y N -0.275 120.027 120.300 0.004 0.000 2.184 34 Y HA -0.264 4.305 4.550 0.031 0.000 0.290 34 Y C 2.346 178.193 175.900 -0.088 0.000 1.129 34 Y CA 1.438 59.497 58.100 -0.068 0.000 1.144 34 Y CB -0.453 37.911 38.460 -0.160 0.000 0.995 34 Y HN 0.011 nan 8.280 nan 0.000 0.513 35 Y N -1.056 119.192 120.300 -0.086 0.000 2.314 35 Y HA -0.123 4.447 4.550 0.032 0.000 0.293 35 Y C 2.850 178.801 175.900 0.084 0.000 1.129 35 Y CA 1.722 59.758 58.100 -0.108 0.000 1.201 35 Y CB -0.819 37.623 38.460 -0.029 0.000 0.999 35 Y HN 0.108 nan 8.280 nan 0.000 0.541 36 T N -0.991 113.696 114.554 0.222 0.000 2.985 36 T HA -0.035 4.334 4.350 0.032 0.000 0.266 36 T C 2.128 176.955 174.700 0.211 0.000 1.076 36 T CA 1.246 63.536 62.100 0.317 0.000 1.135 36 T CB -0.537 68.438 68.868 0.180 0.000 0.890 36 T HN 0.516 nan 8.240 nan 0.000 0.480 37 G N 1.507 110.356 108.800 0.082 0.000 2.426 37 G HA2 -0.052 3.927 3.960 0.032 0.000 0.214 37 G HA3 -0.052 3.927 3.960 0.032 0.000 0.214 37 G C 1.030 175.923 174.900 -0.012 0.000 1.156 37 G CA -0.236 44.896 45.100 0.055 0.000 0.802 37 G HN 0.626 nan 8.290 nan 0.000 0.534 38 R N 1.777 122.188 120.500 -0.148 0.000 4.113 38 R HA 0.256 4.615 4.340 0.032 0.000 0.179 38 R C 0.778 177.040 176.300 -0.063 0.000 1.781 38 R CA -0.340 55.666 56.100 -0.156 0.000 1.402 38 R CB -1.025 29.072 30.300 -0.339 0.000 1.375 38 R HN 0.489 nan 8.270 nan 0.000 0.786 68 A N 1.372 123.815 122.820 -0.629 0.000 1.969 68 A HA 0.060 4.399 4.320 0.032 0.000 0.223 68 A C 0.997 178.331 177.584 -0.418 0.000 1.218 68 A CA 2.635 54.252 52.037 -0.700 0.000 0.667 68 A CB -0.250 17.886 19.000 -1.439 0.000 0.826 68 A HN 1.684 nan 8.150 nan 0.000 0.472 69 V N 0.263 119.915 119.914 -0.436 0.000 2.516 69 V HA 0.254 4.393 4.120 0.032 0.000 0.271 69 V C -0.494 175.587 176.094 -0.022 0.000 0.992 69 V CA -0.525 61.726 62.300 -0.082 0.000 0.857 69 V CB 1.096 32.990 31.823 0.119 0.000 1.047 69 V HN 0.277 nan 8.190 nan 0.000 0.455 70 T N 2.583 117.097 114.554 -0.067 0.000 2.913 70 T HA 0.490 4.859 4.350 0.032 0.000 0.287 70 T C 0.211 174.833 174.700 -0.130 0.000 1.008 70 T CA 0.073 62.129 62.100 -0.073 0.000 1.067 70 T CB 1.813 70.636 68.868 -0.075 0.000 0.996 70 T HN 0.635 nan 8.240 nan 0.000 0.513 71 T N 0.436 114.860 114.554 -0.218 0.000 2.942 71 T HA 0.723 5.092 4.350 0.032 0.000 0.289 71 T C -0.663 173.805 174.700 -0.386 0.000 1.044 71 T CA -0.516 61.379 62.100 -0.342 0.000 1.023 71 T CB 0.317 68.916 68.868 -0.448 0.000 1.123 71 T HN 1.051 nan 8.240 nan 0.000 0.512 72 C N 0.906 119.933 119.300 -0.456 0.000 3.211 72 C HA 0.810 5.289 4.460 0.032 0.000 0.350 72 C C -2.075 172.608 174.990 -0.511 0.000 1.413 72 C CA -1.372 57.472 59.018 -0.289 0.000 1.203 72 C CB -0.164 27.528 27.740 -0.079 0.000 1.506 72 C HN 0.739 nan 8.230 nan 0.000 0.448 73 F N 0.511 120.519 119.950 0.097 0.000 2.563 73 F HA 0.833 5.379 4.527 0.033 0.000 0.316 73 F C -0.404 175.569 175.800 0.289 0.000 1.076 73 F CA -0.388 57.698 58.000 0.143 0.000 0.921 73 F CB 1.791 40.844 39.000 0.089 0.000 1.209 73 F HN 0.913 nan 8.300 nan 0.000 0.462 74 W N 4.045 125.456 121.300 0.185 0.000 3.326 74 W HA 0.251 4.931 4.660 0.033 0.000 0.333 74 W C -1.067 175.533 176.519 0.135 0.000 1.108 74 W CA -1.203 56.202 57.345 0.099 0.000 1.245 74 W CB 1.639 31.099 29.460 -0.001 0.000 1.331 74 W HN 0.578 nan 8.180 nan 0.000 0.464 75 K N 5.383 125.526 120.400 -0.428 0.000 4.075 75 K HA -0.260 4.079 4.320 0.032 0.000 0.278 75 K C -0.162 176.510 176.600 0.121 0.000 0.862 75 K CA 1.546 57.705 56.287 -0.214 0.000 0.762 75 K CB -0.913 31.447 32.500 -0.233 0.000 1.660 75 K HN 0.602 nan 8.250 nan 0.000 0.437 76 D N -1.282 119.159 120.400 0.068 0.000 2.955 76 D HA -0.184 4.475 4.640 0.032 0.000 0.226 76 D C -0.365 175.953 176.300 0.030 0.000 1.178 76 D CA 1.615 55.648 54.000 0.054 0.000 0.808 76 D CB -0.864 39.912 40.800 -0.041 0.000 1.099 76 D HN 0.628 nan 8.370 nan 0.000 0.421 77 H N -0.735 118.417 119.070 0.135 0.000 2.569 77 H HA 0.512 5.087 4.556 0.032 0.000 0.357 77 H C 0.415 175.793 175.328 0.082 0.000 1.153 77 H CA -0.776 55.328 56.048 0.094 0.000 1.193 77 H CB 1.322 31.118 29.762 0.056 0.000 1.602 77 H HN -0.047 nan 8.280 nan 0.000 0.523 78 R N 3.246 123.766 120.500 0.033 0.000 2.294 78 R HA 0.431 4.790 4.340 0.032 0.000 0.319 78 R C -1.161 175.024 176.300 -0.193 0.000 0.984 78 R CA -0.447 55.475 56.100 -0.295 0.000 0.861 78 R CB 0.336 30.463 30.300 -0.289 0.000 1.104 78 R HN 0.609 nan 8.270 nan 0.000 0.451 79 I N 4.299 124.715 120.570 -0.257 0.000 2.362 79 I HA 0.249 4.438 4.170 0.032 0.000 0.289 79 I C -0.532 175.463 176.117 -0.204 0.000 0.994 79 I CA -0.969 60.230 61.300 -0.167 0.000 1.158 79 I CB 1.710 39.634 38.000 -0.127 0.000 1.315 79 I HN 0.519 nan 8.210 nan 0.000 0.451 80 N N 7.613 126.221 118.700 -0.153 0.000 2.437 80 N HA 0.435 5.194 4.740 0.032 0.000 0.259 80 N C -0.507 174.933 175.510 -0.118 0.000 0.983 80 N CA -0.322 52.647 53.050 -0.135 0.000 0.937 80 N CB 2.043 40.475 38.487 -0.091 0.000 1.122 80 N HN 0.493 nan 8.380 nan 0.000 0.499 81 I N 3.714 124.212 120.570 -0.120 0.000 2.256 81 I HA 0.178 4.367 4.170 0.032 0.000 0.294 81 I C 0.060 176.114 176.117 -0.106 0.000 1.127 81 I CA -0.657 60.573 61.300 -0.116 0.000 1.247 81 I CB 0.063 37.993 38.000 -0.116 0.000 1.460 81 I HN 0.228 nan 8.210 nan 0.000 0.511 82 I N 5.159 125.660 120.570 -0.116 0.000 2.533 82 I HA -0.040 4.149 4.170 0.032 0.000 0.284 82 I C 0.627 176.668 176.117 -0.127 0.000 1.109 82 I CA 0.327 61.549 61.300 -0.131 0.000 1.412 82 I CB 0.032 37.898 38.000 -0.223 0.000 1.396 82 I HN 0.449 nan 8.210 nan 0.000 0.543 83 D N 4.550 124.888 120.400 -0.104 0.000 2.389 83 D HA 0.243 4.902 4.640 0.032 0.000 0.247 83 D C -0.087 176.162 176.300 -0.086 0.000 1.128 83 D CA 0.012 53.958 54.000 -0.091 0.000 0.884 83 D CB 0.686 41.434 40.800 -0.086 0.000 1.194 83 D HN 0.659 nan 8.370 nan 0.000 0.441 84 T N 0.953 115.460 114.554 -0.078 0.000 2.945 84 T HA 0.616 4.985 4.350 0.032 0.000 0.286 84 T C -2.452 172.227 174.700 -0.036 0.000 1.025 84 T CA -2.020 60.040 62.100 -0.066 0.000 1.039 84 T CB 1.380 70.204 68.868 -0.072 0.000 1.068 84 T HN 0.112 nan 8.240 nan 0.000 0.497 85 P HA 0.148 nan 4.420 nan 0.000 0.264 85 P C 1.263 178.564 177.300 0.003 0.000 1.183 85 P CA 0.072 63.188 63.100 0.027 0.000 0.763 85 P CB 0.145 31.896 31.700 0.084 0.000 0.807 86 G N 2.236 111.030 108.800 -0.011 0.000 2.433 86 G HA2 -0.168 3.811 3.960 0.032 0.000 0.216 86 G HA3 -0.168 3.811 3.960 0.032 0.000 0.216 86 G C 0.228 175.076 174.900 -0.086 0.000 1.186 86 G CA 0.769 45.832 45.100 -0.062 0.000 0.779 86 G HN 0.561 nan 8.290 nan 0.000 0.543 87 H N 0.429 119.488 119.070 -0.019 0.000 2.581 87 H HA 0.280 4.855 4.556 0.031 0.000 0.308 87 H C 1.519 176.869 175.328 0.036 0.000 1.040 87 H CA -0.328 55.715 56.048 -0.008 0.000 1.231 87 H CB 1.747 31.504 29.762 -0.009 0.000 1.396 87 H HN 0.056 nan 8.280 nan 0.000 0.467 88 V N 1.077 121.102 119.914 0.185 0.000 2.982 88 V HA -0.163 3.976 4.120 0.032 0.000 0.265 88 V C 1.275 177.443 176.094 0.124 0.000 1.122 88 V CA 1.636 64.013 62.300 0.128 0.000 1.143 88 V CB -0.015 31.865 31.823 0.096 0.000 0.726 88 V HN 0.553 nan 8.190 nan 0.000 0.507 89 D N 0.078 120.560 120.400 0.138 0.000 2.224 89 D HA -0.062 4.597 4.640 0.032 0.000 0.205 89 D C 1.138 177.484 176.300 0.077 0.000 0.965 89 D CA 0.921 54.952 54.000 0.051 0.000 0.852 89 D CB -0.149 40.630 40.800 -0.036 0.000 0.947 89 D HN 0.596 nan 8.370 nan 0.000 0.494 90 F N 2.783 122.720 119.950 -0.022 0.000 2.665 90 F HA -0.023 4.523 4.527 0.032 0.000 0.360 90 F C 1.409 177.203 175.800 -0.009 0.000 1.168 90 F CA -0.108 57.880 58.000 -0.020 0.000 1.366 90 F CB -0.985 38.020 39.000 0.009 0.000 1.592 90 F HN -0.214 nan 8.300 nan 0.000 0.610 91 T N 1.781 116.256 114.554 -0.131 0.000 2.374 91 T HA -0.430 3.939 4.350 0.032 0.000 0.217 91 T C 2.208 176.818 174.700 -0.150 0.000 1.488 91 T CA 2.615 64.641 62.100 -0.123 0.000 1.061 91 T CB -0.914 67.874 68.868 -0.134 0.000 0.819 91 T HN 0.643 nan 8.240 nan 0.000 0.445 92 I N 0.911 121.305 120.570 -0.293 0.000 2.181 92 I HA -0.392 3.797 4.170 0.032 0.000 0.240 92 I C 2.563 178.616 176.117 -0.107 0.000 1.006 92 I CA 2.420 63.584 61.300 -0.227 0.000 1.284 92 I CB -0.269 37.508 38.000 -0.373 0.000 0.990 92 I HN 0.468 nan 8.210 nan 0.000 0.408 93 E N -0.181 119.982 120.200 -0.060 0.000 2.051 93 E HA -0.200 4.169 4.350 0.032 0.000 0.192 93 E C 2.178 178.793 176.600 0.026 0.000 0.991 93 E CA 1.813 58.264 56.400 0.085 0.000 0.799 93 E CB -0.119 29.744 29.700 0.272 0.000 0.748 93 E HN 0.514 nan 8.360 nan 0.000 0.449 94 V N 1.649 121.578 119.914 0.025 0.000 2.252 94 V HA -0.305 3.834 4.120 0.032 0.000 0.249 94 V C 2.030 178.079 176.094 -0.074 0.000 1.056 94 V CA 2.130 64.427 62.300 -0.006 0.000 1.022 94 V CB -0.531 31.309 31.823 0.028 0.000 0.641 94 V HN 0.265 nan 8.190 nan 0.000 0.445 95 E N -0.534 119.627 120.200 -0.064 0.000 2.268 95 E HA -0.234 4.135 4.350 0.032 0.000 0.195 95 E C 2.328 178.732 176.600 -0.327 0.000 0.995 95 E CA 0.930 57.220 56.400 -0.184 0.000 0.836 95 E CB -0.104 29.629 29.700 0.055 0.000 0.763 95 E HN 0.408 nan 8.360 nan 0.000 0.491 96 R N 0.704 121.104 120.500 -0.166 0.000 2.062 96 R HA -0.039 4.320 4.340 0.032 0.000 0.229 96 R C 2.201 178.369 176.300 -0.221 0.000 1.128 96 R CA 1.764 57.783 56.100 -0.136 0.000 0.960 96 R CB -0.361 29.928 30.300 -0.017 0.000 0.855 96 R HN -0.069 nan 8.270 nan 0.000 0.432 97 S N 0.542 116.115 115.700 -0.211 0.000 2.353 97 S HA -0.164 4.325 4.470 0.032 0.000 0.222 97 S C 1.868 176.288 174.600 -0.299 0.000 1.035 97 S CA 1.602 59.635 58.200 -0.279 0.000 1.025 97 S CB -0.243 62.849 63.200 -0.180 0.000 0.902 97 S HN 0.250 nan 8.310 nan 0.000 0.440 98 M N 1.052 120.475 119.600 -0.295 0.000 2.106 98 M HA -0.086 4.413 4.480 0.032 0.000 0.259 98 M C 2.218 178.304 176.300 -0.357 0.000 1.068 98 M CA 1.382 56.492 55.300 -0.317 0.000 1.100 98 M CB -1.149 31.218 32.600 -0.387 0.000 1.351 98 M HN 0.284 nan 8.290 nan 0.000 0.404 99 R N -0.278 119.954 120.500 -0.447 0.000 2.115 99 R HA -0.106 4.253 4.340 0.032 0.000 0.230 99 R C 2.172 178.396 176.300 -0.127 0.000 1.111 99 R CA 1.295 57.208 56.100 -0.312 0.000 0.976 99 R CB -0.089 30.036 30.300 -0.291 0.000 0.870 99 R HN 0.306 nan 8.270 nan 0.000 0.445 100 V N 1.363 121.159 119.914 -0.196 0.000 2.788 100 V HA 0.075 4.214 4.120 0.032 0.000 0.251 100 V C 0.601 176.584 176.094 -0.185 0.000 1.068 100 V CA 0.513 62.700 62.300 -0.189 0.000 1.090 100 V CB -0.068 31.427 31.823 -0.546 0.000 0.710 100 V HN 0.224 nan 8.190 nan 0.000 0.467 101 L N -1.606 119.493 121.223 -0.207 0.000 2.439 101 L HA 0.636 4.995 4.340 0.032 0.000 0.259 101 L C 0.748 177.561 176.870 -0.095 0.000 1.129 101 L CA 0.187 54.933 54.840 -0.157 0.000 0.803 101 L CB 0.336 42.291 42.059 -0.174 0.000 1.161 101 L HN -0.072 nan 8.230 nan 0.000 0.462 102 D N 0.552 120.908 120.400 -0.074 0.000 2.725 102 D HA 0.230 4.889 4.640 0.032 0.000 0.269 102 D C 0.713 176.982 176.300 -0.053 0.000 1.018 102 D CA 1.017 54.990 54.000 -0.046 0.000 0.956 102 D CB 0.252 41.036 40.800 -0.028 0.000 1.141 102 D HN 0.765 nan 8.370 nan 0.000 0.478 103 G N -0.437 108.326 108.800 -0.063 0.000 2.667 103 G HA2 0.673 4.652 3.960 0.032 0.000 0.310 103 G HA3 0.673 4.652 3.960 0.032 0.000 0.310 103 G C -1.296 173.555 174.900 -0.081 0.000 1.259 103 G CA -0.193 44.869 45.100 -0.062 0.000 1.019 103 G HN 0.293 nan 8.290 nan 0.000 0.496 104 A N -0.751 122.023 122.820 -0.077 0.000 2.594 104 A HA 0.699 5.038 4.320 0.032 0.000 0.295 104 A C -1.287 176.259 177.584 -0.064 0.000 1.071 104 A CA -0.545 51.441 52.037 -0.086 0.000 0.685 104 A CB 1.207 20.146 19.000 -0.101 0.000 1.285 104 A HN 0.624 nan 8.150 nan 0.000 0.405 105 I N 2.012 122.540 120.570 -0.071 0.000 2.382 105 I HA 0.342 4.531 4.170 0.032 0.000 0.286 105 I C -0.760 175.325 176.117 -0.053 0.000 1.002 105 I CA -0.870 60.403 61.300 -0.046 0.000 1.135 105 I CB 1.759 39.708 38.000 -0.086 0.000 1.288 105 I HN 0.321 nan 8.210 nan 0.000 0.448 106 V N 7.466 127.356 119.914 -0.040 0.000 2.385 106 V HA 0.240 4.379 4.120 0.032 0.000 0.269 106 V C 0.285 176.189 176.094 -0.315 0.000 1.043 106 V CA -0.572 61.625 62.300 -0.172 0.000 0.906 106 V CB 1.522 33.275 31.823 -0.115 0.000 0.995 106 V HN 0.377 nan 8.190 nan 0.000 0.467 107 V N 6.232 125.973 119.914 -0.288 0.000 2.439 107 V HA 0.506 4.645 4.120 0.032 0.000 0.282 107 V C -0.331 175.557 176.094 -0.343 0.000 1.039 107 V CA -0.247 61.954 62.300 -0.166 0.000 0.913 107 V CB 1.152 32.988 31.823 0.022 0.000 0.983 107 V HN 0.624 nan 8.190 nan 0.000 0.460 108 F N 1.770 121.733 119.950 0.022 0.000 2.561 108 F HA 0.445 4.989 4.527 0.029 0.000 0.321 108 F C 0.217 175.959 175.800 -0.096 0.000 1.065 108 F CA -1.241 56.736 58.000 -0.039 0.000 0.934 108 F CB 1.448 40.403 39.000 -0.076 0.000 1.215 108 F HN 0.401 nan 8.300 nan 0.000 0.471 109 D N 0.665 121.144 120.400 0.132 0.000 2.428 109 D HA 0.087 4.746 4.640 0.032 0.000 0.221 109 D C 0.825 177.098 176.300 -0.044 0.000 1.123 109 D CA 0.005 54.008 54.000 0.006 0.000 0.869 109 D CB 1.093 41.892 40.800 -0.002 0.000 1.032 109 D HN 0.546 nan 8.370 nan 0.000 0.506 110 S N 1.665 117.299 115.700 -0.111 0.000 2.641 110 S HA -0.154 4.335 4.470 0.032 0.000 0.239 110 S C 1.472 175.988 174.600 -0.140 0.000 0.972 110 S CA 0.752 58.854 58.200 -0.163 0.000 0.954 110 S CB -0.331 62.721 63.200 -0.247 0.000 0.767 110 S HN 0.370 nan 8.310 nan 0.000 0.539 111 S N -0.540 115.098 115.700 -0.103 0.000 2.511 111 S HA 0.230 4.719 4.470 0.032 0.000 0.214 111 S C 1.580 176.135 174.600 -0.075 0.000 0.997 111 S CA -0.495 57.656 58.200 -0.082 0.000 0.908 111 S CB 0.055 63.216 63.200 -0.064 0.000 0.803 111 S HN 0.397 nan 8.310 nan 0.000 0.504 112 Q N 0.577 120.327 119.800 -0.084 0.000 2.369 112 Q HA 0.357 4.716 4.340 0.032 0.000 0.254 112 Q C 1.347 177.278 176.000 -0.115 0.000 0.858 112 Q CA 0.753 56.503 55.803 -0.089 0.000 0.961 112 Q CB 0.622 29.306 28.738 -0.090 0.000 1.119 112 Q HN 0.627 nan 8.270 nan 0.000 0.538 113 G N 0.971 109.683 108.800 -0.146 0.000 2.593 113 G HA2 -0.281 3.698 3.960 0.032 0.000 0.237 113 G HA3 -0.281 3.698 3.960 0.032 0.000 0.237 113 G C -0.275 174.460 174.900 -0.275 0.000 1.312 113 G CA -0.266 44.684 45.100 -0.251 0.000 0.896 113 G HN 0.094 nan 8.290 nan 0.000 0.574 114 V N 2.014 121.699 119.914 -0.380 0.000 2.450 114 V HA 0.308 4.447 4.120 0.032 0.000 0.281 114 V C 0.922 176.980 176.094 -0.059 0.000 1.019 114 V CA 1.034 63.184 62.300 -0.250 0.000 1.062 114 V CB 0.646 32.293 31.823 -0.293 0.000 0.979 114 V HN 0.633 nan 8.190 nan 0.000 0.477 115 E N 6.340 126.575 120.200 0.058 0.000 2.239 115 E HA 0.310 4.679 4.350 0.032 0.000 0.261 115 E C -1.714 174.956 176.600 0.117 0.000 1.016 115 E CA -1.748 54.636 56.400 -0.027 0.000 0.882 115 E CB 1.231 30.738 29.700 -0.320 0.000 1.190 115 E HN 0.327 nan 8.360 nan 0.000 0.415 116 P HA -0.238 nan 4.420 nan 0.000 0.214 116 P C 0.964 178.417 177.300 0.256 0.000 1.169 116 P CA 1.613 64.830 63.100 0.194 0.000 0.908 116 P CB 0.205 32.019 31.700 0.189 0.000 0.791 117 Q N -0.909 119.125 119.800 0.391 0.000 2.181 117 Q HA -0.129 4.230 4.340 0.032 0.000 0.205 117 Q C 2.202 178.335 176.000 0.222 0.000 0.980 117 Q CA 1.696 57.629 55.803 0.216 0.000 0.862 117 Q CB -0.473 28.268 28.738 0.006 0.000 0.905 117 Q HN 0.229 nan 8.270 nan 0.000 0.429 118 S N 0.631 116.505 115.700 0.289 0.000 2.368 118 S HA -0.187 4.302 4.470 0.032 0.000 0.225 118 S C 1.595 176.388 174.600 0.323 0.000 1.030 118 S CA 1.260 59.637 58.200 0.294 0.000 0.999 118 S CB -0.156 63.294 63.200 0.418 0.000 0.844 118 S HN 0.408 nan 8.310 nan 0.000 0.459 119 E N 0.751 121.103 120.200 0.254 0.000 2.047 119 E HA -0.092 4.277 4.350 0.032 0.000 0.191 119 E C 2.256 179.012 176.600 0.260 0.000 0.987 119 E CA 1.478 58.020 56.400 0.236 0.000 0.799 119 E CB -0.391 29.393 29.700 0.139 0.000 0.752 119 E HN 0.440 nan 8.360 nan 0.000 0.449 120 T N 1.380 116.053 114.554 0.198 0.000 2.580 120 T HA -0.197 4.172 4.350 0.032 0.000 0.265 120 T C 2.057 176.858 174.700 0.168 0.000 1.063 120 T CA 1.484 63.680 62.100 0.161 0.000 1.170 120 T CB -0.629 68.317 68.868 0.130 0.000 0.863 120 T HN 0.059 nan 8.240 nan 0.000 0.418 121 V N 0.820 120.833 119.914 0.165 0.000 2.720 121 V HA -0.104 4.035 4.120 0.032 0.000 0.256 121 V C 1.878 178.060 176.094 0.148 0.000 1.082 121 V CA 1.468 63.845 62.300 0.129 0.000 1.101 121 V CB -0.606 31.273 31.823 0.094 0.000 0.693 121 V HN 0.696 nan 8.190 nan 0.000 0.479 122 W N 1.012 122.355 121.300 0.071 0.000 2.418 122 W HA -0.090 4.585 4.660 0.025 0.000 0.292 122 W C 2.389 178.950 176.519 0.070 0.000 1.213 122 W CA 1.445 58.837 57.345 0.078 0.000 1.283 122 W CB -0.149 29.377 29.460 0.110 0.000 1.119 122 W HN 0.239 nan 8.180 nan 0.000 0.542 123 R N 0.105 120.761 120.500 0.259 0.000 2.092 123 R HA -0.188 4.171 4.340 0.032 0.000 0.231 123 R C 2.171 178.495 176.300 0.041 0.000 1.119 123 R CA 1.607 57.802 56.100 0.158 0.000 0.970 123 R CB -0.706 29.689 30.300 0.159 0.000 0.864 123 R HN 0.037 nan 8.270 nan 0.000 0.440 124 Q N 0.915 120.752 119.800 0.061 0.000 2.061 124 Q HA -0.135 4.224 4.340 0.032 0.000 0.204 124 Q C 2.071 178.116 176.000 0.075 0.000 0.984 124 Q CA 2.254 58.108 55.803 0.084 0.000 0.846 124 Q CB -0.402 28.399 28.738 0.104 0.000 0.902 124 Q HN 0.369 nan 8.270 nan 0.000 0.421 125 A N 0.411 123.203 122.820 -0.046 0.000 1.908 125 A HA -0.224 4.115 4.320 0.032 0.000 0.218 125 A C 1.989 179.495 177.584 -0.130 0.000 1.181 125 A CA 1.773 53.740 52.037 -0.118 0.000 0.627 125 A CB -0.629 18.184 19.000 -0.312 0.000 0.818 125 A HN 0.375 nan 8.150 nan 0.000 0.445 126 E N -0.252 119.828 120.200 -0.201 0.000 2.051 126 E HA -0.212 4.157 4.350 0.032 0.000 0.192 126 E C 1.978 178.513 176.600 -0.108 0.000 0.991 126 E CA 1.436 57.749 56.400 -0.145 0.000 0.799 126 E CB -0.368 29.277 29.700 -0.091 0.000 0.748 126 E HN 0.733 nan 8.360 nan 0.000 0.449 127 K N -0.216 120.106 120.400 -0.130 0.000 2.218 127 K HA -0.184 4.155 4.320 0.032 0.000 0.205 127 K C 0.740 177.053 176.600 -0.478 0.000 1.046 127 K CA 1.243 57.356 56.287 -0.289 0.000 0.933 127 K CB -0.033 32.261 32.500 -0.344 0.000 0.728 127 K HN 0.117 nan 8.250 nan 0.000 0.454 128 Y N 0.272 120.533 120.300 -0.066 0.000 2.660 128 Y HA 0.270 4.841 4.550 0.035 0.000 0.254 128 Y C -0.446 175.411 175.900 -0.072 0.000 1.176 128 Y CA -0.543 57.518 58.100 -0.065 0.000 1.195 128 Y CB 0.650 39.070 38.460 -0.068 0.000 1.190 128 Y HN -0.090 nan 8.280 nan 0.000 0.535 129 K N 0.415 120.820 120.400 0.009 0.000 3.071 129 K HA -0.161 4.178 4.320 0.032 0.000 0.262 129 K C -0.422 176.167 176.600 -0.018 0.000 0.977 129 K CA 0.740 57.017 56.287 -0.017 0.000 0.721 129 K CB -1.812 30.683 32.500 -0.009 0.000 1.293 129 K HN 0.202 nan 8.250 nan 0.000 0.475 130 V N -2.021 117.870 119.914 -0.037 0.000 2.333 130 V HA 0.375 4.514 4.120 0.032 0.000 0.274 130 V C -2.029 174.007 176.094 -0.096 0.000 1.028 130 V CA -2.468 59.798 62.300 -0.056 0.000 0.851 130 V CB 0.945 32.735 31.823 -0.055 0.000 1.000 130 V HN -0.060 nan 8.190 nan 0.000 0.456 131 P HA 0.165 nan 4.420 nan 0.000 0.266 131 P C -0.265 176.989 177.300 -0.075 0.000 1.180 131 P CA 0.523 63.586 63.100 -0.063 0.000 0.765 131 P CB 0.381 32.063 31.700 -0.030 0.000 0.806 132 R N 1.624 122.088 120.500 -0.061 0.000 2.855 132 R HA 0.816 5.175 4.340 0.032 0.000 0.266 132 R C -0.479 175.867 176.300 0.076 0.000 1.034 132 R CA -0.987 55.093 56.100 -0.034 0.000 0.944 132 R CB 1.767 31.989 30.300 -0.130 0.000 1.219 132 R HN 0.511 nan 8.270 nan 0.000 0.474 133 I N -2.438 118.212 120.570 0.132 0.000 3.004 133 I HA 0.853 5.042 4.170 0.032 0.000 0.305 133 I C -1.508 174.774 176.117 0.276 0.000 1.312 133 I CA -1.009 60.439 61.300 0.247 0.000 0.992 133 I CB 2.519 40.696 38.000 0.294 0.000 1.282 133 I HN 0.660 nan 8.210 nan 0.000 0.449 134 A N 3.250 126.290 122.820 0.367 0.000 2.356 134 A HA 0.865 5.204 4.320 0.032 0.000 0.323 134 A C -1.710 176.137 177.584 0.438 0.000 1.119 134 A CA -0.460 51.794 52.037 0.362 0.000 0.790 134 A CB 1.514 20.788 19.000 0.456 0.000 1.273 134 A HN 0.717 nan 8.150 nan 0.000 0.452 135 F N 1.770 121.816 119.950 0.160 0.000 2.499 135 F HA 0.614 5.160 4.527 0.031 0.000 0.333 135 F C 0.174 176.045 175.800 0.119 0.000 1.138 135 F CA -1.066 57.008 58.000 0.125 0.000 0.945 135 F CB 1.540 40.559 39.000 0.032 0.000 1.181 135 F HN 0.674 nan 8.300 nan 0.000 0.435 136 A N 5.399 127.964 122.820 -0.425 0.000 2.666 136 A HA 0.327 4.666 4.320 0.032 0.000 0.312 136 A C -0.122 176.992 177.584 -0.784 0.000 1.471 136 A CA -0.378 51.415 52.037 -0.407 0.000 1.134 136 A CB -0.704 18.096 19.000 -0.333 0.000 1.129 136 A HN 0.768 nan 8.150 nan 0.000 0.539 137 N N 1.364 119.672 118.700 -0.654 0.000 2.445 137 N HA 0.256 5.015 4.740 0.032 0.000 0.264 137 N C 0.187 175.520 175.510 -0.295 0.000 1.227 137 N CA 0.106 52.831 53.050 -0.542 0.000 0.963 137 N CB 0.250 38.638 38.487 -0.165 0.000 1.188 137 N HN 0.534 nan 8.380 nan 0.000 0.491 138 K N 0.592 120.867 120.400 -0.208 0.000 3.291 138 K HA -0.147 4.192 4.320 0.032 0.000 0.290 138 K C 0.135 176.606 176.600 -0.216 0.000 1.235 138 K CA 0.266 56.465 56.287 -0.147 0.000 0.848 138 K CB -1.159 31.284 32.500 -0.097 0.000 1.295 138 K HN 0.556 nan 8.250 nan 0.000 0.497 139 M N 0.941 120.315 119.600 -0.376 0.000 2.763 139 M HA -0.103 4.396 4.480 0.032 0.000 0.244 139 M C 1.419 177.491 176.300 -0.380 0.000 1.065 139 M CA 1.545 56.507 55.300 -0.564 0.000 1.070 139 M CB -0.651 31.254 32.600 -1.159 0.000 1.494 139 M HN 0.330 nan 8.290 nan 0.000 0.546 140 D N -1.143 119.181 120.400 -0.126 0.000 2.417 140 D HA 0.001 4.660 4.640 0.032 0.000 0.207 140 D C 0.725 177.033 176.300 0.013 0.000 1.075 140 D CA -0.081 53.949 54.000 0.049 0.000 0.851 140 D CB 0.433 41.311 40.800 0.130 0.000 0.976 140 D HN 0.233 nan 8.370 nan 0.000 0.505 141 K N 1.182 121.562 120.400 -0.033 0.000 2.258 141 K HA 0.122 4.461 4.320 0.032 0.000 0.264 141 K C -0.325 176.261 176.600 -0.023 0.000 1.007 141 K CA -0.169 56.103 56.287 -0.024 0.000 0.941 141 K CB 0.803 33.279 32.500 -0.039 0.000 0.966 141 K HN -0.237 nan 8.250 nan 0.000 0.480 142 T N 1.828 116.376 114.554 -0.011 0.000 2.888 142 T HA 0.203 4.572 4.350 0.032 0.000 0.301 142 T C 0.894 175.583 174.700 -0.019 0.000 1.001 142 T CA 1.038 63.134 62.100 -0.007 0.000 1.147 142 T CB 0.564 69.432 68.868 -0.001 0.000 0.931 142 T HN 0.859 nan 8.240 nan 0.000 0.541 143 G N 2.308 111.098 108.800 -0.018 0.000 2.176 143 G HA2 -0.122 3.857 3.960 0.032 0.000 0.253 143 G HA3 -0.122 3.857 3.960 0.032 0.000 0.253 143 G C 0.314 175.187 174.900 -0.045 0.000 0.979 143 G CA -0.134 44.951 45.100 -0.025 0.000 0.641 143 G HN 1.183 nan 8.290 nan 0.000 0.530 144 A N 0.224 123.007 122.820 -0.063 0.000 2.492 144 A HA 0.529 4.868 4.320 0.032 0.000 0.254 144 A C 0.133 177.650 177.584 -0.111 0.000 1.091 144 A CA 1.208 53.179 52.037 -0.110 0.000 0.768 144 A CB 0.283 19.193 19.000 -0.149 0.000 1.028 144 A HN 0.900 nan 8.150 nan 0.000 0.498 145 D N 2.102 122.423 120.400 -0.133 0.000 2.616 145 D HA 0.276 4.935 4.640 0.032 0.000 0.238 145 D C 0.569 176.731 176.300 -0.230 0.000 1.354 145 D CA -0.666 53.264 54.000 -0.118 0.000 0.970 145 D CB 0.848 41.642 40.800 -0.010 0.000 1.369 145 D HN 0.226 nan 8.370 nan 0.000 0.585 146 L N 4.360 125.338 121.223 -0.407 0.000 2.021 146 L HA -0.053 4.306 4.340 0.032 0.000 0.215 146 L C 1.232 177.716 176.870 -0.643 0.000 1.074 146 L CA 2.025 56.475 54.840 -0.650 0.000 0.760 146 L CB -0.704 40.761 42.059 -0.990 0.000 0.889 146 L HN 0.697 nan 8.230 nan 0.000 0.433 147 W N -1.179 120.050 121.300 -0.119 0.000 2.425 147 W HA -0.102 4.575 4.660 0.029 0.000 0.277 147 W C 2.309 178.761 176.519 -0.112 0.000 1.231 147 W CA 0.450 57.735 57.345 -0.100 0.000 1.248 147 W CB -0.575 28.845 29.460 -0.066 0.000 1.117 147 W HN 0.236 nan 8.180 nan 0.000 0.568 148 L N 0.272 121.504 121.223 0.015 0.000 2.093 148 L HA -0.134 4.225 4.340 0.032 0.000 0.208 148 L C 2.063 178.845 176.870 -0.146 0.000 1.085 148 L CA 1.759 56.570 54.840 -0.048 0.000 0.755 148 L CB -1.009 41.007 42.059 -0.072 0.000 0.904 148 L HN -0.104 nan 8.230 nan 0.000 0.435 149 V N -0.342 119.435 119.914 -0.227 0.000 2.307 149 V HA -0.245 3.894 4.120 0.032 0.000 0.245 149 V C 2.528 178.425 176.094 -0.328 0.000 1.045 149 V CA 1.505 63.591 62.300 -0.358 0.000 1.024 149 V CB -0.536 31.058 31.823 -0.381 0.000 0.651 149 V HN 0.336 nan 8.190 nan 0.000 0.449 150 I N -0.088 120.347 120.570 -0.224 0.000 2.226 150 I HA -0.209 3.980 4.170 0.032 0.000 0.245 150 I C 2.633 178.700 176.117 -0.084 0.000 1.100 150 I CA 1.712 62.933 61.300 -0.132 0.000 1.374 150 I CB -1.115 36.875 38.000 -0.016 0.000 1.057 150 I HN 0.301 nan 8.210 nan 0.000 0.413 151 R N 0.191 120.667 120.500 -0.039 0.000 2.062 151 R HA -0.119 4.240 4.340 0.032 0.000 0.231 151 R C 2.314 178.552 176.300 -0.103 0.000 1.136 151 R CA 2.087 58.166 56.100 -0.035 0.000 0.948 151 R CB -0.414 29.888 30.300 0.004 0.000 0.845 151 R HN 0.308 nan 8.270 nan 0.000 0.430 152 T N 1.247 115.710 114.554 -0.151 0.000 2.803 152 T HA -0.223 4.146 4.350 0.032 0.000 0.269 152 T C 1.701 176.249 174.700 -0.252 0.000 1.052 152 T CA 1.452 63.438 62.100 -0.190 0.000 1.136 152 T CB -0.115 68.614 68.868 -0.232 0.000 0.864 152 T HN 0.229 nan 8.240 nan 0.000 0.467 153 M N 1.124 120.532 119.600 -0.319 0.000 2.067 153 M HA -0.194 4.305 4.480 0.032 0.000 0.260 153 M C 2.587 178.719 176.300 -0.280 0.000 1.069 153 M CA 1.677 56.747 55.300 -0.382 0.000 1.117 153 M CB -0.194 32.182 32.600 -0.373 0.000 1.334 153 M HN 0.327 nan 8.290 nan 0.000 0.407 154 Q N -1.089 118.609 119.800 -0.171 0.000 2.123 154 Q HA -0.171 4.188 4.340 0.032 0.000 0.199 154 Q C 1.728 177.670 176.000 -0.095 0.000 0.966 154 Q CA 1.251 56.990 55.803 -0.107 0.000 0.845 154 Q CB -0.388 28.319 28.738 -0.052 0.000 0.907 154 Q HN 0.472 nan 8.270 nan 0.000 0.439 155 E N 1.746 121.887 120.200 -0.098 0.000 1.997 155 E HA -0.154 4.215 4.350 0.032 0.000 0.201 155 E C 2.108 178.659 176.600 -0.081 0.000 1.011 155 E CA 1.621 57.975 56.400 -0.076 0.000 0.847 155 E CB 0.086 29.741 29.700 -0.074 0.000 0.787 155 E HN 0.252 nan 8.360 nan 0.000 0.472 156 R N -0.304 120.131 120.500 -0.108 0.000 2.066 156 R HA -0.018 4.341 4.340 0.032 0.000 0.232 156 R C 2.508 178.733 176.300 -0.126 0.000 1.131 156 R CA 1.518 57.560 56.100 -0.096 0.000 0.955 156 R CB -0.378 29.863 30.300 -0.099 0.000 0.851 156 R HN 0.259 nan 8.270 nan 0.000 0.432 157 L N -0.804 120.270 121.223 -0.248 0.000 2.446 157 L HA 0.266 4.625 4.340 0.032 0.000 0.219 157 L C 1.269 178.024 176.870 -0.191 0.000 1.116 157 L CA 0.461 55.081 54.840 -0.367 0.000 0.844 157 L CB -0.065 41.415 42.059 -0.966 0.000 0.970 157 L HN 0.454 nan 8.230 nan 0.000 0.457 158 G N 0.542 109.271 108.800 -0.119 0.000 2.143 158 G HA2 -0.262 3.717 3.960 0.032 0.000 0.248 158 G HA3 -0.262 3.717 3.960 0.032 0.000 0.248 158 G C 0.372 175.287 174.900 0.026 0.000 0.991 158 G CA 0.107 45.197 45.100 -0.016 0.000 0.689 158 G HN 0.562 nan 8.290 nan 0.000 0.522 159 A N -0.413 122.377 122.820 -0.050 0.000 2.287 159 A HA 0.779 5.118 4.320 0.032 0.000 0.273 159 A C 0.819 178.431 177.584 0.047 0.000 1.091 159 A CA 0.343 52.413 52.037 0.054 0.000 0.817 159 A CB 0.470 19.435 19.000 -0.059 0.000 1.069 159 A HN 0.819 nan 8.150 nan 0.000 0.492 160 R N 1.846 122.407 120.500 0.102 0.000 2.505 160 R HA 0.286 4.645 4.340 0.032 0.000 0.284 160 R C -2.667 173.682 176.300 0.081 0.000 1.324 160 R CA -1.697 54.451 56.100 0.080 0.000 1.432 160 R CB 0.612 30.972 30.300 0.099 0.000 1.107 160 R HN 0.552 nan 8.270 nan 0.000 0.587 161 P HA 0.039 nan 4.420 nan 0.000 0.271 161 P C -0.646 176.670 177.300 0.027 0.000 1.216 161 P CA -0.146 62.974 63.100 0.033 0.000 0.776 161 P CB 1.724 33.419 31.700 -0.009 0.000 0.881 162 V N 4.456 124.366 119.914 -0.007 0.000 2.384 162 V HA 0.116 4.255 4.120 0.032 0.000 0.287 162 V C 0.535 176.583 176.094 -0.077 0.000 1.020 162 V CA -0.879 61.410 62.300 -0.018 0.000 0.850 162 V CB 1.905 33.699 31.823 -0.048 0.000 0.987 162 V HN 0.289 nan 8.190 nan 0.000 0.436 163 V N 6.956 126.872 119.914 0.004 0.000 2.479 163 V HA 0.111 4.250 4.120 0.032 0.000 0.281 163 V C 0.971 177.001 176.094 -0.106 0.000 1.031 163 V CA 0.318 62.575 62.300 -0.073 0.000 1.038 163 V CB 1.078 32.922 31.823 0.035 0.000 0.981 163 V HN 0.813 nan 8.190 nan 0.000 0.478 164 M N 3.369 122.805 119.600 -0.273 0.000 2.491 164 M HA 0.290 4.789 4.480 0.032 0.000 0.259 164 M C 0.406 176.642 176.300 -0.106 0.000 1.163 164 M CA 0.669 55.816 55.300 -0.255 0.000 1.109 164 M CB 0.205 32.413 32.600 -0.654 0.000 1.353 164 M HN 0.653 nan 8.290 nan 0.000 0.500 165 Q N 0.397 120.115 119.800 -0.138 0.000 2.456 165 Q HA 0.753 5.112 4.340 0.032 0.000 0.284 165 Q C -1.335 174.605 176.000 -0.100 0.000 1.061 165 Q CA -0.587 55.201 55.803 -0.025 0.000 0.799 165 Q CB 3.278 32.057 28.738 0.067 0.000 1.445 165 Q HN 0.147 nan 8.270 nan 0.000 0.411 166 L N 2.234 123.434 121.223 -0.038 0.000 2.386 166 L HA 0.606 4.965 4.340 0.032 0.000 0.271 166 L C -2.319 174.537 176.870 -0.022 0.000 0.993 166 L CA -2.057 52.741 54.840 -0.070 0.000 0.819 166 L CB 2.139 44.196 42.059 -0.004 0.000 1.294 166 L HN 0.402 nan 8.230 nan 0.000 0.414 167 P HA 0.248 nan 4.420 nan 0.000 0.275 167 P C -0.791 176.492 177.300 -0.028 0.000 1.266 167 P CA -0.250 62.926 63.100 0.126 0.000 0.793 167 P CB 1.503 33.243 31.700 0.068 0.000 1.074 168 I N -0.052 120.546 120.570 0.048 0.000 2.583 168 I HA 0.495 4.684 4.170 0.032 0.000 0.276 168 I C 0.274 176.453 176.117 0.104 0.000 1.089 168 I CA -0.135 61.030 61.300 -0.225 0.000 1.103 168 I CB 0.795 38.611 38.000 -0.306 0.000 1.209 168 I HN 0.695 nan 8.210 nan 0.000 0.484 169 G N 4.871 113.823 108.800 0.253 0.000 2.440 169 G HA2 -0.012 3.967 3.960 0.032 0.000 0.684 169 G HA3 -0.012 3.967 3.960 0.032 0.000 0.684 169 G C -1.291 173.769 174.900 0.268 0.000 1.309 169 G CA -1.114 44.140 45.100 0.256 0.000 0.931 169 G HN 0.496 nan 8.290 nan 0.000 0.612 170 R N 0.361 120.982 120.500 0.202 0.000 2.807 170 R HA 0.649 5.008 4.340 0.032 0.000 0.276 170 R C 0.846 177.223 176.300 0.128 0.000 0.979 170 R CA -0.222 55.963 56.100 0.142 0.000 0.928 170 R CB 2.011 32.372 30.300 0.102 0.000 1.191 170 R HN 0.887 nan 8.270 nan 0.000 0.471 171 E N 1.368 121.612 120.200 0.074 0.000 3.534 171 E HA -0.391 3.978 4.350 0.032 0.000 0.444 171 E C 0.586 177.251 176.600 0.109 0.000 1.628 171 E CA 2.055 58.492 56.400 0.061 0.000 1.458 171 E CB -0.672 29.050 29.700 0.037 0.000 1.419 171 E HN 0.934 nan 8.360 nan 0.000 0.418 172 D N 0.794 121.243 120.400 0.081 0.000 2.389 172 D HA -0.130 4.529 4.640 0.032 0.000 0.221 172 D C 1.469 177.825 176.300 0.094 0.000 0.974 172 D CA 1.853 55.901 54.000 0.080 0.000 0.923 172 D CB -0.408 40.425 40.800 0.055 0.000 0.892 172 D HN 0.507 nan 8.370 nan 0.000 0.518 173 T N -3.319 111.306 114.554 0.118 0.000 3.044 173 T HA 0.114 4.483 4.350 0.032 0.000 0.260 173 T C 0.405 175.191 174.700 0.144 0.000 1.019 173 T CA -0.842 61.325 62.100 0.112 0.000 0.921 173 T CB -0.648 68.283 68.868 0.105 0.000 1.053 173 T HN 0.036 nan 8.240 nan 0.000 0.533 174 F N 4.110 124.083 119.950 0.038 0.000 2.602 174 F HA 0.409 4.956 4.527 0.033 0.000 0.385 174 F C 0.951 176.783 175.800 0.053 0.000 1.063 174 F CA -0.078 57.942 58.000 0.033 0.000 1.233 174 F CB 0.723 39.725 39.000 0.004 0.000 1.067 174 F HN 0.245 nan 8.300 nan 0.000 0.564 175 S N 2.501 117.819 115.700 -0.637 0.000 2.760 175 S HA 0.468 4.957 4.470 0.032 0.000 0.263 175 S C 0.113 174.523 174.600 -0.317 0.000 1.007 175 S CA -0.005 57.928 58.200 -0.445 0.000 1.358 175 S CB -0.332 62.787 63.200 -0.135 0.000 1.228 175 S HN 1.039 nan 8.310 nan 0.000 0.684 176 G N 0.613 109.161 108.800 -0.420 0.000 2.682 176 G HA2 0.760 4.739 3.960 0.032 0.000 0.290 176 G HA3 0.760 4.739 3.960 0.032 0.000 0.290 176 G C -1.940 172.986 174.900 0.043 0.000 1.425 176 G CA -0.796 44.250 45.100 -0.089 0.000 0.807 176 G HN 0.290 nan 8.290 nan 0.000 0.482 177 I N 0.342 121.022 120.570 0.183 0.000 2.656 177 I HA 0.356 4.545 4.170 0.032 0.000 0.292 177 I C -0.993 175.228 176.117 0.173 0.000 1.144 177 I CA -0.864 60.591 61.300 0.258 0.000 1.038 177 I CB 2.439 40.688 38.000 0.415 0.000 1.244 177 I HN 0.152 nan 8.210 nan 0.000 0.420 178 I N 3.556 124.188 120.570 0.102 0.000 2.354 178 I HA 0.212 4.401 4.170 0.032 0.000 0.292 178 I C -0.377 175.815 176.117 0.124 0.000 0.989 178 I CA -0.296 61.037 61.300 0.056 0.000 1.188 178 I CB 1.328 39.334 38.000 0.009 0.000 1.342 178 I HN 0.541 nan 8.210 nan 0.000 0.457 179 D N 5.982 126.465 120.400 0.138 0.000 2.411 179 D HA 0.194 4.853 4.640 0.032 0.000 0.225 179 D C 0.970 177.367 176.300 0.161 0.000 1.156 179 D CA -0.283 53.836 54.000 0.197 0.000 0.874 179 D CB 1.226 42.183 40.800 0.262 0.000 1.034 179 D HN 0.282 nan 8.370 nan 0.000 0.502 180 V N 4.045 124.058 119.914 0.164 0.000 2.594 180 V HA -0.178 3.961 4.120 0.032 0.000 0.253 180 V C 2.007 178.287 176.094 0.311 0.000 1.069 180 V CA 1.043 63.469 62.300 0.210 0.000 1.082 180 V CB -0.517 31.421 31.823 0.191 0.000 0.680 180 V HN 0.588 nan 8.190 nan 0.000 0.469 181 L N 0.418 121.797 121.223 0.259 0.000 2.131 181 L HA 0.044 4.403 4.340 0.032 0.000 0.206 181 L C 2.179 179.232 176.870 0.306 0.000 1.087 181 L CA 1.774 56.788 54.840 0.291 0.000 0.767 181 L CB -0.729 41.466 42.059 0.227 0.000 0.917 181 L HN 0.201 nan 8.230 nan 0.000 0.441 182 R N -1.171 119.458 120.500 0.214 0.000 2.365 182 R HA 0.237 4.596 4.340 0.032 0.000 0.223 182 R C -0.070 176.262 176.300 0.054 0.000 0.899 182 R CA -0.130 56.054 56.100 0.140 0.000 1.059 182 R CB 0.241 30.623 30.300 0.138 0.000 1.086 182 R HN 0.152 nan 8.270 nan 0.000 0.522 183 M N 1.310 120.940 119.600 0.050 0.000 2.450 183 M HA -0.185 4.314 4.480 0.032 0.000 0.192 183 M C -0.982 175.294 176.300 -0.041 0.000 0.753 183 M CA 1.286 56.575 55.300 -0.018 0.000 0.532 183 M CB -1.781 30.752 32.600 -0.112 0.000 1.263 183 M HN 0.109 nan 8.290 nan 0.000 0.885 184 K N -0.229 120.138 120.400 -0.055 0.000 2.435 184 K HA 0.897 5.236 4.320 0.032 0.000 0.251 184 K C -0.291 176.140 176.600 -0.282 0.000 0.954 184 K CA -0.419 55.752 56.287 -0.194 0.000 0.820 184 K CB 2.565 34.916 32.500 -0.249 0.000 1.292 184 K HN 0.375 nan 8.250 nan 0.000 0.436 185 A N 1.865 124.441 122.820 -0.406 0.000 2.374 185 A HA 0.734 5.073 4.320 0.032 0.000 0.317 185 A C -1.775 175.485 177.584 -0.540 0.000 1.094 185 A CA -0.550 51.285 52.037 -0.336 0.000 0.765 185 A CB 0.665 19.563 19.000 -0.170 0.000 1.268 185 A HN 0.608 nan 8.150 nan 0.000 0.438 186 Y N -0.107 120.142 120.300 -0.084 0.000 2.406 186 Y HA 0.623 5.192 4.550 0.031 0.000 0.340 186 Y C 0.510 176.218 175.900 -0.321 0.000 0.975 186 Y CA -0.401 57.573 58.100 -0.210 0.000 1.056 186 Y CB 2.595 40.924 38.460 -0.218 0.000 1.210 186 Y HN 0.641 nan 8.280 nan 0.000 0.448 187 T N 2.857 117.267 114.554 -0.240 0.000 2.829 187 T HA 0.584 4.953 4.350 0.032 0.000 0.280 187 T C -1.614 172.837 174.700 -0.415 0.000 0.999 187 T CA -0.512 61.441 62.100 -0.244 0.000 0.983 187 T CB 0.344 69.145 68.868 -0.111 0.000 0.968 187 T HN 0.415 nan 8.240 nan 0.000 0.446 188 Y N 2.628 122.904 120.300 -0.040 0.000 2.356 188 Y HA 0.447 5.016 4.550 0.032 0.000 0.334 188 Y C 1.425 177.314 175.900 -0.018 0.000 0.958 188 Y CA -0.926 57.162 58.100 -0.019 0.000 1.196 188 Y CB 1.548 39.982 38.460 -0.044 0.000 1.137 188 Y HN 0.838 nan 8.280 nan 0.000 0.485 189 G N 2.437 111.295 108.800 0.098 0.000 2.708 189 G HA2 -0.046 3.933 3.960 0.032 0.000 0.210 189 G HA3 -0.046 3.933 3.960 0.032 0.000 0.210 189 G C 0.041 174.987 174.900 0.078 0.000 1.141 189 G CA 0.611 45.753 45.100 0.069 0.000 0.788 189 G HN 0.760 nan 8.290 nan 0.000 0.531 190 N N -2.418 116.347 118.700 0.107 0.000 3.227 190 N HA 0.130 4.889 4.740 0.032 0.000 0.241 190 N C -0.870 174.690 175.510 0.083 0.000 1.480 190 N CA -0.725 52.373 53.050 0.080 0.000 0.886 190 N CB 0.295 38.824 38.487 0.069 0.000 1.406 190 N HN -0.217 nan 8.380 nan 0.000 0.514 191 D N -0.158 120.275 120.400 0.054 0.000 2.328 191 D HA 0.186 4.845 4.640 0.032 0.000 0.221 191 D C 0.906 177.230 176.300 0.039 0.000 1.072 191 D CA 0.298 54.322 54.000 0.040 0.000 0.850 191 D CB 0.140 40.958 40.800 0.029 0.000 0.922 191 D HN 0.474 nan 8.370 nan 0.000 0.516 192 L N -0.591 120.664 121.223 0.053 0.000 2.529 192 L HA 0.215 4.574 4.340 0.032 0.000 0.223 192 L C 1.465 178.381 176.870 0.077 0.000 1.113 192 L CA 0.328 55.189 54.840 0.035 0.000 0.861 192 L CB 0.016 42.093 42.059 0.030 0.000 1.012 192 L HN 0.068 nan 8.230 nan 0.000 0.461 193 G N 0.872 109.768 108.800 0.161 0.000 2.137 193 G HA2 -0.292 3.687 3.960 0.032 0.000 0.237 193 G HA3 -0.292 3.687 3.960 0.032 0.000 0.237 193 G C 0.666 175.732 174.900 0.276 0.000 1.002 193 G CA 0.570 45.848 45.100 0.296 0.000 0.702 193 G HN 0.390 nan 8.290 nan 0.000 0.515 194 T N -3.344 111.325 114.554 0.190 0.000 3.129 194 T HA 0.471 4.840 4.350 0.032 0.000 0.267 194 T C -0.045 174.734 174.700 0.133 0.000 1.018 194 T CA 0.540 62.731 62.100 0.152 0.000 0.903 194 T CB 0.956 69.888 68.868 0.106 0.000 1.067 194 T HN 0.354 nan 8.240 nan 0.000 0.549 195 D N 0.649 121.143 120.400 0.157 0.000 2.764 195 D HA 0.413 5.072 4.640 0.032 0.000 0.227 195 D C -1.656 174.708 176.300 0.106 0.000 1.347 195 D CA -0.467 53.600 54.000 0.113 0.000 0.953 195 D CB 1.970 42.821 40.800 0.085 0.000 1.476 195 D HN 0.407 nan 8.370 nan 0.000 0.585 196 I N 3.058 123.657 120.570 0.048 0.000 2.644 196 I HA 0.493 4.682 4.170 0.032 0.000 0.291 196 I C -1.595 174.499 176.117 -0.038 0.000 1.180 196 I CA -0.560 60.700 61.300 -0.067 0.000 1.040 196 I CB 1.350 39.326 38.000 -0.040 0.000 1.255 196 I HN 0.299 nan 8.210 nan 0.000 0.422 197 R N 5.844 126.301 120.500 -0.071 0.000 2.621 197 R HA 0.462 4.821 4.340 0.032 0.000 0.284 197 R C -1.262 175.046 176.300 0.014 0.000 0.998 197 R CA -0.952 55.144 56.100 -0.008 0.000 0.895 197 R CB 2.138 32.425 30.300 -0.022 0.000 1.195 197 R HN 0.537 nan 8.270 nan 0.000 0.450 198 E N 3.570 123.793 120.200 0.039 0.000 2.338 198 E HA 0.247 4.616 4.350 0.032 0.000 0.272 198 E C 0.119 176.653 176.600 -0.110 0.000 1.029 198 E CA -0.059 56.293 56.400 -0.081 0.000 0.872 198 E CB 0.996 30.652 29.700 -0.074 0.000 1.015 198 E HN 0.420 nan 8.360 nan 0.000 0.417 199 I N -0.780 119.689 120.570 -0.168 0.000 3.145 199 I HA 0.614 4.803 4.170 0.032 0.000 0.313 199 I C -2.732 173.317 176.117 -0.115 0.000 1.122 199 I CA -3.224 58.011 61.300 -0.107 0.000 0.987 199 I CB 1.774 39.726 38.000 -0.080 0.000 1.236 199 I HN 0.156 nan 8.210 nan 0.000 0.453 200 P HA 0.368 nan 4.420 nan 0.000 0.278 200 P C -0.535 176.741 177.300 -0.040 0.000 1.238 200 P CA -0.232 62.837 63.100 -0.052 0.000 0.794 200 P CB 0.629 32.314 31.700 -0.025 0.000 0.955 201 I N 4.767 125.319 120.570 -0.031 0.000 2.752 201 I HA -0.003 4.186 4.170 0.032 0.000 0.286 201 I C -1.470 174.680 176.117 0.055 0.000 1.180 201 I CA -1.267 60.036 61.300 0.005 0.000 1.404 201 I CB -0.198 37.818 38.000 0.026 0.000 1.389 201 I HN 0.223 nan 8.210 nan 0.000 0.549 202 P HA -0.030 nan 4.420 nan 0.000 0.267 202 P C 0.177 177.573 177.300 0.159 0.000 1.201 202 P CA -0.011 63.171 63.100 0.137 0.000 0.775 202 P CB 0.806 32.630 31.700 0.207 0.000 0.854 203 E N 1.665 121.923 120.200 0.096 0.000 2.118 203 E HA -0.213 4.156 4.350 0.032 0.000 0.195 203 E C 1.584 178.206 176.600 0.036 0.000 0.992 203 E CA 1.710 58.146 56.400 0.060 0.000 0.804 203 E CB -0.593 29.126 29.700 0.031 0.000 0.741 203 E HN 0.568 nan 8.360 nan 0.000 0.458 204 E N -0.999 119.198 120.200 -0.005 0.000 2.333 204 E HA -0.148 4.221 4.350 0.032 0.000 0.198 204 E C 0.705 177.122 176.600 -0.305 0.000 1.007 204 E CA 0.867 57.153 56.400 -0.190 0.000 0.845 204 E CB -0.140 29.355 29.700 -0.343 0.000 0.766 204 E HN 0.480 nan 8.360 nan 0.000 0.507 205 Y N -1.392 118.938 120.300 0.049 0.000 2.500 205 Y HA 0.219 4.788 4.550 0.031 0.000 0.246 205 Y C 1.370 177.310 175.900 0.067 0.000 1.146 205 Y CA -0.501 57.638 58.100 0.066 0.000 1.230 205 Y CB 0.325 38.828 38.460 0.073 0.000 1.214 205 Y HN 0.001 nan 8.280 nan 0.000 0.526 206 L N 0.722 122.046 121.223 0.169 0.000 2.187 206 L HA -0.183 4.176 4.340 0.032 0.000 0.213 206 L C 1.385 178.320 176.870 0.108 0.000 1.100 206 L CA 1.891 56.802 54.840 0.119 0.000 0.765 206 L CB -0.418 41.686 42.059 0.075 0.000 0.904 206 L HN 0.162 nan 8.230 nan 0.000 0.437 207 D N -1.523 118.935 120.400 0.097 0.000 2.201 207 D HA -0.133 4.526 4.640 0.032 0.000 0.209 207 D C 1.854 178.236 176.300 0.138 0.000 0.961 207 D CA 1.083 55.137 54.000 0.090 0.000 0.861 207 D CB -0.108 40.725 40.800 0.054 0.000 0.997 207 D HN 0.515 nan 8.370 nan 0.000 0.486 208 N N 0.734 119.536 118.700 0.169 0.000 2.069 208 N HA -0.177 4.582 4.740 0.032 0.000 0.191 208 N C 1.819 177.536 175.510 0.345 0.000 1.031 208 N CA 1.254 54.458 53.050 0.257 0.000 0.852 208 N CB 0.145 38.787 38.487 0.259 0.000 1.018 208 N HN 0.007 nan 8.380 nan 0.000 0.423 209 A N 1.011 123.997 122.820 0.278 0.000 1.902 209 A HA -0.136 4.203 4.320 0.032 0.000 0.217 209 A C 2.177 179.918 177.584 0.262 0.000 1.181 209 A CA 1.199 53.394 52.037 0.263 0.000 0.623 209 A CB -0.643 18.467 19.000 0.184 0.000 0.818 209 A HN 0.308 nan 8.150 nan 0.000 0.443 210 R N 0.583 121.200 120.500 0.195 0.000 2.091 210 R HA -0.208 4.151 4.340 0.032 0.000 0.238 210 R C 2.133 178.545 176.300 0.187 0.000 1.136 210 R CA 2.154 58.352 56.100 0.164 0.000 0.959 210 R CB -0.369 29.996 30.300 0.109 0.000 0.856 210 R HN 0.840 nan 8.270 nan 0.000 0.437 211 E N -1.857 118.440 120.200 0.162 0.000 2.158 211 E HA -0.181 4.188 4.350 0.032 0.000 0.191 211 E C 1.454 178.051 176.600 -0.005 0.000 0.982 211 E CA 0.888 57.324 56.400 0.060 0.000 0.823 211 E CB -0.435 29.252 29.700 -0.022 0.000 0.766 211 E HN 0.424 nan 8.360 nan 0.000 0.468 212 Y N 0.361 120.743 120.300 0.135 0.000 2.439 212 Y HA -0.101 4.468 4.550 0.030 0.000 0.292 212 Y C 2.285 178.253 175.900 0.114 0.000 1.130 212 Y CA 1.514 59.690 58.100 0.128 0.000 1.254 212 Y CB -0.230 38.328 38.460 0.163 0.000 1.000 212 Y HN 0.310 nan 8.280 nan 0.000 0.554 213 H N -0.074 119.100 119.070 0.173 0.000 2.333 213 H HA -0.103 4.473 4.556 0.032 0.000 0.302 213 H C 2.164 177.534 175.328 0.070 0.000 1.075 213 H CA 1.972 58.091 56.048 0.119 0.000 1.348 213 H CB 0.027 29.856 29.762 0.111 0.000 1.393 213 H HN 0.281 nan 8.280 nan 0.000 0.509 214 E N 0.287 120.537 120.200 0.083 0.000 2.110 214 E HA -0.167 4.202 4.350 0.032 0.000 0.193 214 E C 1.911 178.464 176.600 -0.078 0.000 0.988 214 E CA 0.929 57.355 56.400 0.045 0.000 0.804 214 E CB 0.121 29.910 29.700 0.148 0.000 0.745 214 E HN 0.489 nan 8.360 nan 0.000 0.458 215 K N 0.491 120.837 120.400 -0.090 0.000 2.097 215 K HA -0.106 4.233 4.320 0.032 0.000 0.205 215 K C 2.197 178.719 176.600 -0.130 0.000 1.050 215 K CA 0.436 56.647 56.287 -0.126 0.000 0.938 215 K CB -0.109 32.284 32.500 -0.178 0.000 0.718 215 K HN 0.176 nan 8.250 nan 0.000 0.442 216 L N 1.465 122.620 121.223 -0.113 0.000 1.994 216 L HA -0.154 4.205 4.340 0.032 0.000 0.208 216 L C 2.099 178.849 176.870 -0.200 0.000 1.071 216 L CA 1.663 56.432 54.840 -0.118 0.000 0.745 216 L CB -0.743 41.251 42.059 -0.108 0.000 0.892 216 L HN -0.053 nan 8.230 nan 0.000 0.431 217 V N 0.348 120.069 119.914 -0.322 0.000 2.392 217 V HA -0.291 3.848 4.120 0.032 0.000 0.249 217 V C 2.593 178.400 176.094 -0.478 0.000 1.059 217 V CA 1.812 63.893 62.300 -0.365 0.000 1.051 217 V CB -0.568 31.026 31.823 -0.381 0.000 0.658 217 V HN 0.479 nan 8.190 nan 0.000 0.455 218 E N -0.120 119.749 120.200 -0.551 0.000 2.031 218 E HA -0.178 4.191 4.350 0.032 0.000 0.193 218 E C 2.296 178.736 176.600 -0.266 0.000 0.994 218 E CA 1.644 57.728 56.400 -0.526 0.000 0.800 218 E CB -0.205 29.292 29.700 -0.338 0.000 0.752 218 E HN 0.456 nan 8.360 nan 0.000 0.447 219 V N 1.547 121.367 119.914 -0.157 0.000 2.282 219 V HA -0.346 3.793 4.120 0.032 0.000 0.249 219 V C 2.387 178.498 176.094 0.029 0.000 1.057 219 V CA 2.046 64.318 62.300 -0.047 0.000 1.032 219 V CB -0.914 30.934 31.823 0.042 0.000 0.645 219 V HN 0.353 nan 8.190 nan 0.000 0.447 220 A N 0.086 122.927 122.820 0.035 0.000 1.908 220 A HA -0.178 4.161 4.320 0.032 0.000 0.218 220 A C 2.428 180.051 177.584 0.066 0.000 1.181 220 A CA 2.276 54.390 52.037 0.128 0.000 0.627 220 A CB -0.946 18.076 19.000 0.036 0.000 0.818 220 A HN 0.668 nan 8.150 nan 0.000 0.445 221 A N -0.573 122.199 122.820 -0.080 0.000 2.084 221 A HA -0.203 4.136 4.320 0.032 0.000 0.221 221 A C 1.623 179.134 177.584 -0.122 0.000 1.161 221 A CA 1.833 53.817 52.037 -0.087 0.000 0.653 221 A CB -0.524 18.390 19.000 -0.143 0.000 0.802 221 A HN 0.467 nan 8.150 nan 0.000 0.457 222 D N -1.948 118.294 120.400 -0.263 0.000 2.363 222 D HA 0.055 4.714 4.640 0.032 0.000 0.226 222 D C 0.261 176.165 176.300 -0.660 0.000 1.020 222 D CA 0.737 54.428 54.000 -0.515 0.000 0.892 222 D CB 0.005 40.327 40.800 -0.796 0.000 0.900 222 D HN 0.539 nan 8.370 nan 0.000 0.531 223 F N -0.590 119.356 119.950 -0.007 0.000 2.798 223 F HA 0.215 4.760 4.527 0.029 0.000 0.328 223 F C 0.386 176.193 175.800 0.012 0.000 1.098 223 F CA -0.537 57.467 58.000 0.006 0.000 1.172 223 F CB 1.131 40.136 39.000 0.008 0.000 1.072 223 F HN -0.302 nan 8.300 nan 0.000 0.555 224 D N 0.768 121.255 120.400 0.145 0.000 2.479 224 D HA 0.073 4.732 4.640 0.032 0.000 0.246 224 D C 0.708 177.041 176.300 0.056 0.000 1.336 224 D CA 0.083 54.144 54.000 0.102 0.000 0.967 224 D CB 1.502 42.365 40.800 0.105 0.000 1.275 224 D HN 0.260 nan 8.370 nan 0.000 0.577 225 E N 2.914 123.142 120.200 0.047 0.000 2.097 225 E HA -0.213 4.156 4.350 0.032 0.000 0.196 225 E C 0.971 177.596 176.600 0.041 0.000 1.000 225 E CA 1.156 57.576 56.400 0.034 0.000 0.804 225 E CB 0.230 29.949 29.700 0.032 0.000 0.740 225 E HN 0.397 nan 8.360 nan 0.000 0.454 226 N N 0.354 119.082 118.700 0.046 0.000 2.364 226 N HA -0.125 4.634 4.740 0.032 0.000 0.183 226 N C 1.866 177.410 175.510 0.057 0.000 1.022 226 N CA 0.947 54.026 53.050 0.049 0.000 0.883 226 N CB -0.038 38.478 38.487 0.048 0.000 0.965 226 N HN 0.365 nan 8.380 nan 0.000 0.438 227 I N 0.546 121.150 120.570 0.057 0.000 2.406 227 I HA -0.167 4.022 4.170 0.032 0.000 0.249 227 I C 2.473 178.638 176.117 0.079 0.000 1.122 227 I CA 0.509 61.844 61.300 0.059 0.000 1.431 227 I CB -0.097 37.927 38.000 0.039 0.000 1.087 227 I HN 0.074 nan 8.210 nan 0.000 0.424 228 M N 1.155 120.796 119.600 0.068 0.000 2.067 228 M HA -0.221 4.278 4.480 0.032 0.000 0.260 228 M C 2.289 178.668 176.300 0.132 0.000 1.069 228 M CA 2.003 57.368 55.300 0.109 0.000 1.117 228 M CB -0.101 32.536 32.600 0.063 0.000 1.334 228 M HN 0.107 nan 8.290 nan 0.000 0.407 229 L N -0.001 121.272 121.223 0.082 0.000 2.051 229 L HA -0.294 4.065 4.340 0.032 0.000 0.214 229 L C 2.395 179.310 176.870 0.075 0.000 1.076 229 L CA 1.702 56.581 54.840 0.065 0.000 0.758 229 L CB -1.045 41.042 42.059 0.048 0.000 0.890 229 L HN 0.351 nan 8.230 nan 0.000 0.433 230 K N -1.053 119.403 120.400 0.094 0.000 2.097 230 K HA -0.202 4.137 4.320 0.032 0.000 0.205 230 K C 2.174 178.859 176.600 0.142 0.000 1.050 230 K CA 1.333 57.680 56.287 0.099 0.000 0.938 230 K CB -0.328 32.231 32.500 0.100 0.000 0.718 230 K HN 0.149 nan 8.250 nan 0.000 0.442 231 Y N 2.117 122.427 120.300 0.016 0.000 2.181 231 Y HA -0.166 4.403 4.550 0.032 0.000 0.288 231 Y C 1.779 177.684 175.900 0.007 0.000 1.146 231 Y CA 1.213 59.320 58.100 0.011 0.000 1.164 231 Y CB -0.356 38.105 38.460 0.000 0.000 0.982 231 Y HN -0.082 nan 8.280 nan 0.000 0.515 232 L N 0.294 121.513 121.223 -0.006 0.000 2.042 232 L HA -0.208 4.151 4.340 0.032 0.000 0.210 232 L C 1.782 178.587 176.870 -0.108 0.000 1.076 232 L CA 2.037 56.807 54.840 -0.115 0.000 0.749 232 L CB -0.682 41.364 42.059 -0.022 0.000 0.893 232 L HN 0.371 nan 8.230 nan 0.000 0.432 233 E N 0.342 120.517 120.200 -0.042 0.000 2.370 233 E HA 0.172 4.541 4.350 0.032 0.000 0.194 233 E C 0.897 177.482 176.600 -0.025 0.000 1.057 233 E CA 0.306 56.688 56.400 -0.031 0.000 1.011 233 E CB -0.002 29.696 29.700 -0.004 0.000 1.132 233 E HN 0.308 nan 8.360 nan 0.000 0.450 234 G N 1.781 110.550 108.800 -0.052 0.000 2.356 234 G HA2 -0.361 3.618 3.960 0.032 0.000 0.296 234 G HA3 -0.361 3.618 3.960 0.032 0.000 0.296 234 G C -0.251 174.670 174.900 0.035 0.000 1.022 234 G CA 0.903 45.991 45.100 -0.020 0.000 0.961 234 G HN 0.549 nan 8.290 nan 0.000 0.510 235 E N -0.327 119.911 120.200 0.063 0.000 2.171 235 E HA 0.488 4.857 4.350 0.032 0.000 0.271 235 E C -0.049 176.619 176.600 0.113 0.000 0.916 235 E CA -0.923 55.522 56.400 0.075 0.000 0.774 235 E CB 0.775 30.512 29.700 0.062 0.000 1.128 235 E HN 0.173 nan 8.360 nan 0.000 0.403 236 E N 5.671 125.938 120.200 0.112 0.000 2.257 236 E HA 0.162 4.531 4.350 0.032 0.000 0.278 236 E C -2.136 174.538 176.600 0.123 0.000 1.049 236 E CA -1.660 54.826 56.400 0.143 0.000 0.876 236 E CB 0.669 30.448 29.700 0.132 0.000 1.035 236 E HN 0.267 nan 8.360 nan 0.000 0.419 237 P HA 0.119 nan 4.420 nan 0.000 0.276 237 P C -0.622 176.742 177.300 0.106 0.000 1.261 237 P CA -0.526 62.636 63.100 0.102 0.000 0.800 237 P CB 0.590 32.342 31.700 0.087 0.000 1.066 238 T N -2.919 111.688 114.554 0.089 0.000 2.913 238 T HA 0.171 4.540 4.350 0.032 0.000 0.287 238 T C 1.227 175.986 174.700 0.099 0.000 1.008 238 T CA -0.573 61.580 62.100 0.087 0.000 1.067 238 T CB 0.700 69.609 68.868 0.070 0.000 0.996 238 T HN 0.382 nan 8.240 nan 0.000 0.513 239 E N 0.984 121.246 120.200 0.103 0.000 2.130 239 E HA -0.229 4.140 4.350 0.032 0.000 0.196 239 E C 1.867 178.530 176.600 0.105 0.000 0.998 239 E CA 1.615 58.084 56.400 0.116 0.000 0.806 239 E CB -0.115 29.650 29.700 0.108 0.000 0.738 239 E HN 0.742 nan 8.360 nan 0.000 0.459 240 E N 1.250 121.500 120.200 0.084 0.000 2.038 240 E HA -0.192 4.177 4.350 0.032 0.000 0.195 240 E C 1.920 178.569 176.600 0.081 0.000 1.000 240 E CA 1.254 57.698 56.400 0.073 0.000 0.803 240 E CB -0.189 29.545 29.700 0.058 0.000 0.750 240 E HN 0.310 nan 8.360 nan 0.000 0.448 241 E N 0.415 120.662 120.200 0.079 0.000 2.049 241 E HA -0.211 4.158 4.350 0.032 0.000 0.198 241 E C 2.181 178.837 176.600 0.092 0.000 1.007 241 E CA 1.190 57.638 56.400 0.079 0.000 0.809 241 E CB -0.281 29.464 29.700 0.074 0.000 0.749 241 E HN 0.172 nan 8.360 nan 0.000 0.450 242 L N 0.499 121.781 121.223 0.098 0.000 1.955 242 L HA -0.242 4.117 4.340 0.032 0.000 0.213 242 L C 2.582 179.539 176.870 0.145 0.000 1.072 242 L CA 1.113 56.016 54.840 0.104 0.000 0.755 242 L CB -0.794 41.328 42.059 0.105 0.000 0.888 242 L HN 0.076 nan 8.230 nan 0.000 0.432 243 V N 0.265 120.292 119.914 0.188 0.000 2.278 243 V HA -0.387 3.752 4.120 0.032 0.000 0.251 243 V C 2.774 179.008 176.094 0.233 0.000 1.062 243 V CA 2.070 64.541 62.300 0.284 0.000 1.038 243 V CB -1.199 30.724 31.823 0.167 0.000 0.646 243 V HN 0.552 nan 8.190 nan 0.000 0.447 244 A N -0.031 122.870 122.820 0.134 0.000 1.865 244 A HA -0.175 4.164 4.320 0.032 0.000 0.217 244 A C 2.468 180.105 177.584 0.088 0.000 1.191 244 A CA 2.586 54.681 52.037 0.098 0.000 0.623 244 A CB -1.038 18.007 19.000 0.075 0.000 0.826 244 A HN 0.633 nan 8.150 nan 0.000 0.444 245 A N -0.034 122.843 122.820 0.094 0.000 1.865 245 A HA -0.126 4.213 4.320 0.032 0.000 0.217 245 A C 2.039 179.618 177.584 -0.008 0.000 1.191 245 A CA 1.818 53.910 52.037 0.091 0.000 0.623 245 A CB -0.605 18.481 19.000 0.143 0.000 0.826 245 A HN 0.435 nan 8.150 nan 0.000 0.444 246 I N -0.341 120.244 120.570 0.025 0.000 2.286 246 I HA -0.212 3.977 4.170 0.032 0.000 0.248 246 I C 2.546 178.598 176.117 -0.109 0.000 1.115 246 I CA 1.822 63.064 61.300 -0.096 0.000 1.392 246 I CB -1.264 36.643 38.000 -0.155 0.000 1.065 246 I HN 0.484 nan 8.210 nan 0.000 0.418 247 R N 1.521 122.099 120.500 0.130 0.000 2.080 247 R HA -0.232 4.127 4.340 0.032 0.000 0.236 247 R C 2.385 178.670 176.300 -0.025 0.000 1.137 247 R CA 2.006 58.222 56.100 0.193 0.000 0.943 247 R CB -0.233 30.185 30.300 0.195 0.000 0.846 247 R HN 0.228 nan 8.270 nan 0.000 0.431 248 K N -0.558 119.790 120.400 -0.088 0.000 2.044 248 K HA -0.144 4.195 4.320 0.032 0.000 0.210 248 K C 1.973 178.348 176.600 -0.375 0.000 1.049 248 K CA 1.928 58.119 56.287 -0.159 0.000 0.927 248 K CB -0.501 31.937 32.500 -0.102 0.000 0.713 248 K HN 0.381 nan 8.250 nan 0.000 0.443 249 G N -0.152 108.172 108.800 -0.792 0.000 2.421 249 G HA2 -0.232 3.747 3.960 0.032 0.000 0.216 249 G HA3 -0.232 3.747 3.960 0.032 0.000 0.216 249 G C 1.415 176.027 174.900 -0.479 0.000 1.171 249 G CA 1.391 45.725 45.100 -1.278 0.000 0.775 249 G HN 0.374 nan 8.290 nan 0.000 0.543 250 T N 1.295 115.675 114.554 -0.290 0.000 2.746 250 T HA -0.051 4.318 4.350 0.032 0.000 0.267 250 T C 2.370 177.028 174.700 -0.070 0.000 1.039 250 T CA 1.011 63.042 62.100 -0.115 0.000 1.142 250 T CB -0.130 68.715 68.868 -0.038 0.000 0.866 250 T HN 0.245 nan 8.240 nan 0.000 0.444 251 I N 1.040 121.567 120.570 -0.071 0.000 2.353 251 I HA -0.114 4.075 4.170 0.032 0.000 0.248 251 I C 2.103 178.193 176.117 -0.045 0.000 1.119 251 I CA 1.078 62.353 61.300 -0.041 0.000 1.417 251 I CB -0.268 37.716 38.000 -0.026 0.000 1.078 251 I HN 0.129 nan 8.210 nan 0.000 0.421 252 D N 0.968 121.326 120.400 -0.070 0.000 2.378 252 D HA -0.039 4.620 4.640 0.032 0.000 0.222 252 D C 1.389 177.687 176.300 -0.003 0.000 0.980 252 D CA 0.653 54.636 54.000 -0.028 0.000 0.907 252 D CB 0.255 41.047 40.800 -0.015 0.000 0.899 252 D HN 0.289 nan 8.370 nan 0.000 0.527 253 L N -1.102 120.110 121.223 -0.019 0.000 4.351 253 L HA -0.296 4.063 4.340 0.032 0.000 0.410 253 L C 1.444 178.349 176.870 0.058 0.000 1.150 253 L CA 0.504 55.347 54.840 0.005 0.000 0.961 253 L CB -1.067 40.991 42.059 -0.001 0.000 2.130 253 L HN 0.044 nan 8.230 nan 0.000 0.787 254 K N 0.128 120.572 120.400 0.072 0.000 2.202 254 K HA 0.229 4.568 4.320 0.032 0.000 0.201 254 K C 1.019 177.728 176.600 0.181 0.000 1.051 254 K CA 1.272 57.660 56.287 0.168 0.000 0.977 254 K CB 0.376 33.073 32.500 0.329 0.000 0.792 254 K HN 0.567 nan 8.250 nan 0.000 0.469 255 I N -2.438 118.201 120.570 0.114 0.000 3.540 255 I HA 0.401 4.590 4.170 0.032 0.000 0.288 255 I C -0.633 175.544 176.117 0.100 0.000 1.169 255 I CA -0.930 60.438 61.300 0.115 0.000 1.038 255 I CB 2.179 40.233 38.000 0.089 0.000 1.338 255 I HN -0.338 nan 8.210 nan 0.000 0.507 256 T N 1.533 116.146 114.554 0.098 0.000 3.337 256 T HA 0.327 4.696 4.350 0.032 0.000 0.321 256 T C -2.672 172.072 174.700 0.072 0.000 0.852 256 T CA -0.581 61.605 62.100 0.143 0.000 1.242 256 T CB 0.888 69.937 68.868 0.302 0.000 0.979 256 T HN 0.379 nan 8.240 nan 0.000 0.508 257 P HA 0.177 nan 4.420 nan 0.000 0.265 257 P C -0.667 176.583 177.300 -0.085 0.000 1.187 257 P CA -0.194 62.827 63.100 -0.131 0.000 0.766 257 P CB 0.606 32.243 31.700 -0.104 0.000 0.820 258 V N 4.271 123.966 119.914 -0.365 0.000 2.604 258 V HA 0.541 4.680 4.120 0.032 0.000 0.305 258 V C -0.330 175.420 176.094 -0.575 0.000 1.043 258 V CA -0.231 61.939 62.300 -0.217 0.000 0.888 258 V CB 1.190 32.926 31.823 -0.145 0.000 0.995 258 V HN 0.363 nan 8.190 nan 0.000 0.429 259 F N 4.355 124.361 119.950 0.093 0.000 2.620 259 F HA 0.887 5.432 4.527 0.031 0.000 0.320 259 F C -0.248 175.586 175.800 0.057 0.000 1.069 259 F CA -0.905 57.172 58.000 0.128 0.000 0.953 259 F CB 1.947 41.088 39.000 0.235 0.000 1.322 259 F HN 0.421 nan 8.300 nan 0.000 0.479 260 L N -0.143 121.181 121.223 0.168 0.000 2.341 260 L HA 1.173 5.532 4.340 0.032 0.000 0.254 260 L C -0.420 176.425 176.870 -0.042 0.000 1.040 260 L CA -0.590 54.126 54.840 -0.205 0.000 0.837 260 L CB 1.922 43.810 42.059 -0.285 0.000 1.425 260 L HN 0.886 nan 8.230 nan 0.000 0.414 261 G N -0.674 107.925 108.800 -0.335 0.000 2.333 261 G HA2 0.432 4.411 3.960 0.032 0.000 0.288 261 G HA3 0.432 4.411 3.960 0.032 0.000 0.288 261 G C -1.815 173.038 174.900 -0.078 0.000 1.286 261 G CA -0.137 44.982 45.100 0.032 0.000 0.865 261 G HN 0.866 nan 8.290 nan 0.000 0.506 262 S N -0.648 115.151 115.700 0.165 0.000 2.756 262 S HA 0.627 5.116 4.470 0.032 0.000 0.303 262 S C 1.093 175.774 174.600 0.135 0.000 1.135 262 S CA 0.801 59.065 58.200 0.107 0.000 1.066 262 S CB 0.942 64.235 63.200 0.154 0.000 1.008 262 S HN 1.843 nan 8.310 nan 0.000 0.482 263 A N 4.507 127.430 122.820 0.172 0.000 1.858 263 A HA -0.001 4.338 4.320 0.032 0.000 0.216 263 A C 1.867 179.494 177.584 0.070 0.000 1.190 263 A CA 1.304 53.418 52.037 0.128 0.000 0.617 263 A CB -0.836 18.247 19.000 0.138 0.000 0.827 263 A HN 0.817 nan 8.150 nan 0.000 0.443 264 L N -0.803 120.453 121.223 0.055 0.000 2.349 264 L HA -0.084 4.275 4.340 0.032 0.000 0.220 264 L C 1.131 178.017 176.870 0.026 0.000 1.130 264 L CA 1.751 56.609 54.840 0.030 0.000 0.791 264 L CB -0.178 41.895 42.059 0.023 0.000 0.918 264 L HN 0.230 nan 8.230 nan 0.000 0.444 265 K N -0.322 120.101 120.400 0.038 0.000 2.506 265 K HA 0.226 4.565 4.320 0.032 0.000 0.204 265 K C -0.152 176.451 176.600 0.004 0.000 1.045 265 K CA -0.223 56.081 56.287 0.028 0.000 1.074 265 K CB 0.122 32.650 32.500 0.046 0.000 0.842 265 K HN 0.228 nan 8.250 nan 0.000 0.514 266 N N 2.488 121.201 118.700 0.022 0.000 2.696 266 N HA -0.178 4.581 4.740 0.032 0.000 0.256 266 N C -1.071 174.303 175.510 -0.226 0.000 1.031 266 N CA 1.076 54.145 53.050 0.032 0.000 0.730 266 N CB -0.696 37.901 38.487 0.182 0.000 0.894 266 N HN 0.357 nan 8.380 nan 0.000 0.544 267 K N -0.105 120.102 120.400 -0.322 0.000 2.545 267 K HA 0.454 4.793 4.320 0.032 0.000 0.252 267 K C 0.937 177.340 176.600 -0.328 0.000 0.948 267 K CA 0.011 55.814 56.287 -0.806 0.000 0.827 267 K CB 1.826 33.994 32.500 -0.552 0.000 1.128 267 K HN 0.255 nan 8.250 nan 0.000 0.429 268 G N 0.901 109.502 108.800 -0.333 0.000 2.217 268 G HA2 -0.311 3.668 3.960 0.032 0.000 0.246 268 G HA3 -0.311 3.668 3.960 0.032 0.000 0.246 268 G C 0.892 175.709 174.900 -0.139 0.000 0.990 268 G CA 0.362 45.469 45.100 0.011 0.000 0.627 268 G HN 0.367 nan 8.290 nan 0.000 0.522 269 V N 2.540 122.259 119.914 -0.325 0.000 2.252 269 V HA -0.314 3.826 4.120 0.032 0.000 0.249 269 V C 3.125 178.851 176.094 -0.614 0.000 1.056 269 V CA 2.934 64.914 62.300 -0.533 0.000 1.022 269 V CB -0.643 30.761 31.823 -0.697 0.000 0.641 269 V HN 0.754 nan 8.190 nan 0.000 0.445 270 Q N 0.290 119.729 119.800 -0.602 0.000 2.167 270 Q HA -0.128 4.231 4.340 0.032 0.000 0.202 270 Q C 2.148 177.960 176.000 -0.314 0.000 0.970 270 Q CA 1.657 57.168 55.803 -0.486 0.000 0.855 270 Q CB -0.734 27.939 28.738 -0.108 0.000 0.911 270 Q HN 0.579 nan 8.270 nan 0.000 0.438 271 L N 0.248 121.336 121.223 -0.225 0.000 2.093 271 L HA -0.141 4.218 4.340 0.032 0.000 0.208 271 L C 2.391 179.108 176.870 -0.254 0.000 1.085 271 L CA 0.550 55.310 54.840 -0.133 0.000 0.755 271 L CB -0.519 41.542 42.059 0.003 0.000 0.904 271 L HN 0.171 nan 8.230 nan 0.000 0.435 272 L N -0.073 120.940 121.223 -0.350 0.000 2.083 272 L HA -0.174 4.185 4.340 0.032 0.000 0.209 272 L C 2.237 178.766 176.870 -0.568 0.000 1.083 272 L CA 1.712 56.241 54.840 -0.518 0.000 0.752 272 L CB -0.425 41.249 42.059 -0.642 0.000 0.899 272 L HN 0.115 nan 8.230 nan 0.000 0.433 273 L N -0.783 120.056 121.223 -0.641 0.000 2.093 273 L HA -0.170 4.189 4.340 0.032 0.000 0.208 273 L C 2.166 178.738 176.870 -0.496 0.000 1.085 273 L CA 1.109 55.462 54.840 -0.812 0.000 0.755 273 L CB -0.772 40.266 42.059 -1.702 0.000 0.904 273 L HN 0.224 nan 8.230 nan 0.000 0.435 274 D N 0.236 120.497 120.400 -0.232 0.000 2.178 274 D HA -0.155 4.504 4.640 0.032 0.000 0.201 274 D C 2.208 178.376 176.300 -0.221 0.000 0.980 274 D CA 1.395 55.382 54.000 -0.021 0.000 0.842 274 D CB -0.021 40.809 40.800 0.049 0.000 0.948 274 D HN 0.331 nan 8.370 nan 0.000 0.472 275 A N 0.876 123.478 122.820 -0.363 0.000 1.873 275 A HA -0.139 4.201 4.320 0.032 0.000 0.215 275 A C 2.501 179.882 177.584 -0.338 0.000 1.186 275 A CA 2.039 53.806 52.037 -0.450 0.000 0.616 275 A CB -0.982 17.368 19.000 -1.084 0.000 0.823 275 A HN 0.219 nan 8.150 nan 0.000 0.442 276 V N -1.990 117.727 119.914 -0.328 0.000 2.380 276 V HA -0.211 3.928 4.120 0.032 0.000 0.251 276 V C 2.136 178.097 176.094 -0.221 0.000 1.063 276 V CA 2.397 64.556 62.300 -0.234 0.000 1.055 276 V CB -1.365 30.311 31.823 -0.244 0.000 0.657 276 V HN 0.212 nan 8.190 nan 0.000 0.455 277 V N 0.747 120.501 119.914 -0.266 0.000 2.302 277 V HA -0.140 3.999 4.120 0.032 0.000 0.243 277 V C 2.599 178.473 176.094 -0.367 0.000 1.036 277 V CA 2.289 64.375 62.300 -0.357 0.000 1.020 277 V CB -0.825 30.742 31.823 -0.428 0.000 0.657 277 V HN 0.488 nan 8.190 nan 0.000 0.453 278 D N -0.781 119.344 120.400 -0.457 0.000 2.123 278 D HA -0.165 4.494 4.640 0.032 0.000 0.196 278 D C 1.900 177.748 176.300 -0.754 0.000 0.992 278 D CA 1.900 55.481 54.000 -0.698 0.000 0.833 278 D CB -0.082 40.039 40.800 -1.132 0.000 0.954 278 D HN 0.604 nan 8.370 nan 0.000 0.455 279 Y N -0.281 119.996 120.300 -0.038 0.000 2.607 279 Y HA 0.298 4.868 4.550 0.033 0.000 0.276 279 Y C 1.114 176.994 175.900 -0.032 0.000 1.117 279 Y CA -0.441 57.651 58.100 -0.014 0.000 1.273 279 Y CB -0.267 38.221 38.460 0.047 0.000 1.282 279 Y HN -0.208 nan 8.280 nan 0.000 0.514 280 L N 4.237 125.490 121.223 0.051 0.000 2.483 280 L HA 0.118 4.477 4.340 0.032 0.000 0.276 280 L C -1.969 174.896 176.870 -0.009 0.000 1.213 280 L CA -1.721 53.125 54.840 0.009 0.000 0.843 280 L CB 0.192 42.230 42.059 -0.035 0.000 1.107 280 L HN -0.059 nan 8.230 nan 0.000 0.487 281 P HA 0.119 nan 4.420 nan 0.000 0.276 281 P C -0.999 176.298 177.300 -0.004 0.000 1.261 281 P CA -0.497 62.601 63.100 -0.003 0.000 0.800 281 P CB 1.298 32.996 31.700 -0.003 0.000 1.066 282 S N -0.811 114.892 115.700 0.006 0.000 2.681 282 S HA 0.464 4.953 4.470 0.032 0.000 0.299 282 S C -1.992 172.616 174.600 0.012 0.000 1.113 282 S CA -1.645 56.561 58.200 0.009 0.000 1.013 282 S CB 0.896 64.103 63.200 0.012 0.000 1.076 282 S HN 0.162 nan 8.310 nan 0.000 0.534 283 P HA -0.117 nan 4.420 nan 0.000 0.218 283 P C 1.167 178.493 177.300 0.043 0.000 1.147 283 P CA 1.164 64.287 63.100 0.038 0.000 0.827 283 P CB -0.052 31.679 31.700 0.052 0.000 0.778 284 L N -0.980 120.263 121.223 0.033 0.000 2.131 284 L HA -0.095 4.264 4.340 0.032 0.000 0.206 284 L C 1.739 178.627 176.870 0.030 0.000 1.087 284 L CA 1.221 56.084 54.840 0.038 0.000 0.767 284 L CB -0.754 41.323 42.059 0.030 0.000 0.917 284 L HN -0.049 nan 8.230 nan 0.000 0.441 285 D N 0.657 121.069 120.400 0.021 0.000 2.310 285 D HA 0.013 4.672 4.640 0.032 0.000 0.212 285 D C 0.891 177.197 176.300 0.011 0.000 0.965 285 D CA 0.739 54.748 54.000 0.016 0.000 0.879 285 D CB 0.092 40.898 40.800 0.011 0.000 0.921 285 D HN 0.405 nan 8.370 nan 0.000 0.510 286 I N -1.342 119.234 120.570 0.010 0.000 2.924 286 I HA 0.411 4.600 4.170 0.032 0.000 0.316 286 I C -2.301 173.813 176.117 -0.006 0.000 1.014 286 I CA -2.373 58.929 61.300 0.003 0.000 1.106 286 I CB 0.643 38.646 38.000 0.004 0.000 1.311 286 I HN -0.338 nan 8.210 nan 0.000 0.502 287 P HA 0.325 nan 4.420 nan 0.000 0.276 287 P C -2.567 174.691 177.300 -0.070 0.000 1.230 287 P CA -0.884 62.194 63.100 -0.038 0.000 0.776 287 P CB -0.155 31.528 31.700 -0.029 0.000 0.888 288 P HA 0.109 nan 4.420 nan 0.000 0.266 288 P C 0.418 177.615 177.300 -0.171 0.000 1.193 288 P CA 0.069 63.045 63.100 -0.205 0.000 0.770 288 P CB 0.370 31.806 31.700 -0.440 0.000 0.836 289 I N 2.009 122.461 120.570 -0.198 0.000 2.720 289 I HA 0.094 4.283 4.170 0.032 0.000 0.287 289 I C 0.131 176.130 176.117 -0.196 0.000 1.090 289 I CA -0.399 60.750 61.300 -0.252 0.000 1.384 289 I CB 0.568 38.245 38.000 -0.539 0.000 1.420 289 I HN 0.255 nan 8.210 nan 0.000 0.575 290 K N 5.083 125.392 120.400 -0.153 0.000 2.159 290 K HA 0.557 4.896 4.320 0.032 0.000 0.266 290 K C -0.370 176.175 176.600 -0.092 0.000 0.975 290 K CA -0.563 55.664 56.287 -0.100 0.000 0.865 290 K CB 1.726 34.186 32.500 -0.066 0.000 1.087 290 K HN 0.760 nan 8.250 nan 0.000 0.446 291 G N 0.355 109.118 108.800 -0.062 0.000 2.513 291 G HA2 0.301 4.280 3.960 0.032 0.000 0.317 291 G HA3 0.301 4.280 3.960 0.032 0.000 0.317 291 G C -1.091 173.794 174.900 -0.025 0.000 1.277 291 G CA -0.428 44.645 45.100 -0.044 0.000 0.955 291 G HN 0.383 nan 8.290 nan 0.000 0.484 292 T N 0.712 115.254 114.554 -0.019 0.000 2.781 292 T HA 0.520 4.889 4.350 0.032 0.000 0.305 292 T C 1.070 175.763 174.700 -0.011 0.000 1.001 292 T CA -0.119 61.973 62.100 -0.013 0.000 0.950 292 T CB -0.142 68.720 68.868 -0.010 0.000 0.955 292 T HN 0.839 nan 8.240 nan 0.000 0.471 293 T N 3.350 117.898 114.554 -0.011 0.000 2.729 293 T HA 0.465 4.834 4.350 0.032 0.000 0.298 293 T C -2.092 172.599 174.700 -0.015 0.000 1.013 293 T CA -1.456 60.635 62.100 -0.015 0.000 0.957 293 T CB 0.503 69.363 68.868 -0.014 0.000 1.130 293 T HN 0.450 nan 8.240 nan 0.000 0.526 294 P HA 0.232 nan 4.420 nan 0.000 0.230 294 P C -0.045 177.249 177.300 -0.011 0.000 1.791 294 P CA 0.019 63.109 63.100 -0.017 0.000 1.020 294 P CB -0.693 30.991 31.700 -0.027 0.000 1.977 295 E N -0.239 119.957 120.200 -0.008 0.000 1.314 295 E HA 0.011 4.380 4.350 0.032 0.000 0.200 295 E C 0.906 177.504 176.600 -0.004 0.000 0.874 295 E CA 0.342 56.739 56.400 -0.005 0.000 0.958 295 E CB -1.143 28.554 29.700 -0.006 0.000 4.488 295 E HN 0.220 nan 8.360 nan 0.000 0.638 296 G N 1.651 110.448 108.800 -0.005 0.000 2.157 296 G HA2 -0.347 3.632 3.960 0.032 0.000 0.248 296 G HA3 -0.347 3.632 3.960 0.032 0.000 0.248 296 G C 0.556 175.454 174.900 -0.004 0.000 0.979 296 G CA 0.532 45.629 45.100 -0.005 0.000 0.650 296 G HN 0.297 nan 8.290 nan 0.000 0.529 297 E N -0.156 120.042 120.200 -0.004 0.000 2.401 297 E HA 0.159 4.528 4.350 0.032 0.000 0.199 297 E C 1.246 177.845 176.600 -0.001 0.000 1.023 297 E CA 0.493 56.892 56.400 -0.002 0.000 0.859 297 E CB -0.144 29.556 29.700 -0.000 0.000 0.780 297 E HN 0.724 nan 8.360 nan 0.000 0.523 298 V N 1.018 120.929 119.914 -0.005 0.000 5.855 298 V HA -0.233 3.906 4.120 0.032 0.000 0.212 298 V C -0.041 176.050 176.094 -0.004 0.000 0.721 298 V CA 0.759 63.054 62.300 -0.007 0.000 0.746 298 V CB -1.428 30.389 31.823 -0.010 0.000 0.812 298 V HN 0.078 nan 8.190 nan 0.000 0.409 299 V N 4.753 124.666 119.914 -0.001 0.000 2.994 299 V HA 0.593 4.732 4.120 0.032 0.000 0.318 299 V C 0.491 176.585 176.094 0.002 0.000 1.085 299 V CA -0.677 61.630 62.300 0.011 0.000 0.998 299 V CB 2.314 34.153 31.823 0.026 0.000 1.063 299 V HN 0.861 nan 8.190 nan 0.000 0.447 300 E N 4.552 124.760 120.200 0.013 0.000 2.301 300 E HA 0.434 4.803 4.350 0.032 0.000 0.275 300 E C -0.622 175.982 176.600 0.008 0.000 1.030 300 E CA -0.342 56.032 56.400 -0.043 0.000 0.852 300 E CB 1.637 31.274 29.700 -0.105 0.000 1.060 300 E HN 0.658 nan 8.360 nan 0.000 0.401 301 I N -0.243 120.295 120.570 -0.052 0.000 2.389 301 I HA 0.404 4.593 4.170 0.032 0.000 0.288 301 I C -0.753 175.372 176.117 0.013 0.000 0.999 301 I CA -1.046 60.293 61.300 0.065 0.000 1.129 301 I CB 0.814 38.843 38.000 0.049 0.000 1.288 301 I HN 0.402 nan 8.210 nan 0.000 0.444 302 H N 6.280 125.375 119.070 0.041 0.000 2.505 302 H HA 0.359 4.935 4.556 0.032 0.000 0.351 302 H C -2.140 173.235 175.328 0.079 0.000 1.151 302 H CA -2.167 53.914 56.048 0.054 0.000 1.339 302 H CB 0.520 30.307 29.762 0.042 0.000 1.483 302 H HN 0.483 nan 8.280 nan 0.000 0.558 303 P HA -0.013 nan 4.420 nan 0.000 0.235 303 P C -0.645 176.747 177.300 0.153 0.000 1.765 303 P CA -0.001 63.198 63.100 0.164 0.000 1.034 303 P CB -0.087 31.698 31.700 0.142 0.000 1.984 304 D N 2.524 123.009 120.400 0.141 0.000 2.274 304 D HA 0.205 4.864 4.640 0.032 0.000 0.239 304 D C -1.728 174.627 176.300 0.092 0.000 1.104 304 D CA -2.427 51.638 54.000 0.108 0.000 0.840 304 D CB 1.864 42.712 40.800 0.080 0.000 1.100 304 D HN -0.004 nan 8.370 nan 0.000 0.477 305 P HA -0.006 nan 4.420 nan 0.000 0.219 305 P C 0.257 177.572 177.300 0.025 0.000 1.150 305 P CA 0.666 63.797 63.100 0.052 0.000 0.814 305 P CB 0.356 32.101 31.700 0.075 0.000 0.787 306 N N -0.634 118.088 118.700 0.037 0.000 2.295 306 N HA 0.159 4.918 4.740 0.032 0.000 0.221 306 N C 0.798 176.323 175.510 0.025 0.000 1.129 306 N CA 0.236 53.300 53.050 0.025 0.000 0.836 306 N CB 0.280 38.782 38.487 0.025 0.000 1.040 306 N HN 0.092 nan 8.380 nan 0.000 0.494 307 G N 0.727 109.547 108.800 0.034 0.000 2.735 307 G HA2 0.487 4.466 3.960 0.032 0.000 0.301 307 G HA3 0.487 4.466 3.960 0.032 0.000 0.301 307 G C -2.630 172.292 174.900 0.036 0.000 1.279 307 G CA -1.307 43.813 45.100 0.034 0.000 1.019 307 G HN -0.102 nan 8.290 nan 0.000 0.497 308 P HA 0.002 nan 4.420 nan 0.000 0.269 308 P C -0.541 176.787 177.300 0.047 0.000 1.205 308 P CA -0.121 63.001 63.100 0.037 0.000 0.780 308 P CB 0.924 32.644 31.700 0.033 0.000 0.858 309 L N 1.668 122.918 121.223 0.045 0.000 2.261 309 L HA 0.548 4.907 4.340 0.032 0.000 0.289 309 L C -0.393 176.517 176.870 0.068 0.000 1.059 309 L CA -0.143 54.727 54.840 0.051 0.000 0.816 309 L CB 0.127 42.212 42.059 0.042 0.000 1.191 309 L HN 0.468 nan 8.230 nan 0.000 0.431 310 A N 4.675 127.551 122.820 0.093 0.000 2.330 310 A HA 0.965 5.304 4.320 0.032 0.000 0.313 310 A C -0.742 176.941 177.584 0.164 0.000 1.124 310 A CA 0.073 52.187 52.037 0.129 0.000 0.774 310 A CB 1.354 20.442 19.000 0.147 0.000 1.198 310 A HN 1.034 nan 8.150 nan 0.000 0.465 311 A N 1.304 124.221 122.820 0.162 0.000 2.594 311 A HA 0.828 5.167 4.320 0.032 0.000 0.291 311 A C -1.768 175.924 177.584 0.180 0.000 1.105 311 A CA -0.448 51.668 52.037 0.132 0.000 0.694 311 A CB 1.433 20.463 19.000 0.049 0.000 1.291 311 A HN 1.958 nan 8.150 nan 0.000 0.410 312 L N 0.524 121.850 121.223 0.172 0.000 2.431 312 L HA 0.850 5.209 4.340 0.032 0.000 0.266 312 L C -0.154 176.820 176.870 0.172 0.000 0.978 312 L CA -0.114 54.855 54.840 0.215 0.000 0.822 312 L CB 1.858 44.135 42.059 0.364 0.000 1.310 312 L HN 1.280 nan 8.230 nan 0.000 0.409 313 A N 3.729 126.625 122.820 0.127 0.000 2.274 313 A HA 0.556 4.895 4.320 0.032 0.000 0.309 313 A C -0.151 177.509 177.584 0.127 0.000 1.226 313 A CA -0.186 51.883 52.037 0.054 0.000 0.853 313 A CB -0.004 19.003 19.000 0.011 0.000 1.146 313 A HN 0.920 nan 8.150 nan 0.000 0.518 314 F N 0.606 120.608 119.950 0.086 0.000 2.752 314 F HA 0.530 5.077 4.527 0.033 0.000 0.310 314 F C 0.234 176.075 175.800 0.068 0.000 1.097 314 F CA -0.340 57.700 58.000 0.065 0.000 1.238 314 F CB 0.281 39.306 39.000 0.041 0.000 1.061 314 F HN 0.415 nan 8.300 nan 0.000 0.591 315 K N 1.489 121.681 120.400 -0.347 0.000 2.550 315 K HA 0.470 4.809 4.320 0.032 0.000 0.252 315 K C -1.875 174.711 176.600 -0.023 0.000 0.943 315 K CA -0.646 55.566 56.287 -0.125 0.000 0.806 315 K CB 2.135 34.549 32.500 -0.144 0.000 1.289 315 K HN -0.025 nan 8.250 nan 0.000 0.435 316 I N 4.518 125.111 120.570 0.040 0.000 2.404 316 I HA 0.464 4.653 4.170 0.032 0.000 0.293 316 I C -0.371 175.796 176.117 0.084 0.000 0.992 316 I CA -0.656 60.678 61.300 0.057 0.000 1.149 316 I CB 1.437 39.453 38.000 0.027 0.000 1.315 316 I HN 0.674 nan 8.210 nan 0.000 0.446 317 M N 4.739 124.405 119.600 0.109 0.000 2.183 317 M HA 0.432 4.931 4.480 0.032 0.000 0.277 317 M C -0.331 176.012 176.300 0.072 0.000 0.995 317 M CA -0.594 54.769 55.300 0.106 0.000 0.969 317 M CB 2.347 35.052 32.600 0.174 0.000 1.659 317 M HN 0.630 nan 8.290 nan 0.000 0.462 318 A N 2.606 125.455 122.820 0.048 0.000 2.545 318 A HA 0.225 4.564 4.320 0.032 0.000 0.297 318 A C -0.298 177.314 177.584 0.047 0.000 1.340 318 A CA 0.055 52.111 52.037 0.032 0.000 1.016 318 A CB -0.574 18.437 19.000 0.019 0.000 1.122 318 A HN 0.794 nan 8.150 nan 0.000 0.537 319 D N 3.154 123.587 120.400 0.056 0.000 2.341 319 D HA 0.311 4.970 4.640 0.032 0.000 0.245 319 D C -1.136 175.212 176.300 0.080 0.000 1.106 319 D CA -1.400 52.658 54.000 0.097 0.000 0.905 319 D CB 1.042 41.905 40.800 0.105 0.000 1.202 319 D HN 0.275 nan 8.370 nan 0.000 0.426 320 P HA -0.003 nan 4.420 nan 0.000 0.251 320 P C 0.119 177.308 177.300 -0.186 0.000 1.223 320 P CA 0.598 63.656 63.100 -0.071 0.000 0.796 320 P CB 0.221 31.826 31.700 -0.158 0.000 1.068 321 Y N -1.105 119.194 120.300 -0.001 0.000 2.462 321 Y HA 0.158 4.727 4.550 0.032 0.000 0.253 321 Y C 1.966 177.859 175.900 -0.012 0.000 1.095 321 Y CA 0.305 58.402 58.100 -0.004 0.000 1.283 321 Y CB 0.337 38.798 38.460 0.002 0.000 1.138 321 Y HN -0.281 nan 8.280 nan 0.000 0.522 322 V N -1.721 118.273 119.914 0.134 0.000 3.382 322 V HA 0.397 4.536 4.120 0.032 0.000 0.296 322 V C 0.682 176.786 176.094 0.016 0.000 1.529 322 V CA -0.012 62.321 62.300 0.055 0.000 1.048 322 V CB 0.313 32.156 31.823 0.034 0.000 0.878 322 V HN 0.319 nan 8.190 nan 0.000 0.442 323 G N 2.367 111.178 108.800 0.019 0.000 3.129 323 G HA2 -0.262 3.717 3.960 0.032 0.000 0.304 323 G HA3 -0.262 3.717 3.960 0.032 0.000 0.304 323 G C 0.107 174.999 174.900 -0.014 0.000 0.679 323 G CA 0.622 45.721 45.100 -0.001 0.000 0.812 323 G HN 0.765 nan 8.290 nan 0.000 0.409 324 R N 0.325 120.820 120.500 -0.009 0.000 2.331 324 R HA -0.155 4.204 4.340 0.032 0.000 0.335 324 R C -0.310 175.956 176.300 -0.056 0.000 1.089 324 R CA 0.762 56.849 56.100 -0.022 0.000 0.921 324 R CB -1.226 29.059 30.300 -0.025 0.000 2.657 324 R HN 0.766 nan 8.270 nan 0.000 0.496 325 L N 3.446 124.629 121.223 -0.065 0.000 2.289 325 L HA 0.385 4.744 4.340 0.032 0.000 0.285 325 L C 0.567 177.314 176.870 -0.205 0.000 1.049 325 L CA -0.413 54.316 54.840 -0.185 0.000 0.804 325 L CB 2.046 43.971 42.059 -0.224 0.000 1.195 325 L HN 0.365 nan 8.230 nan 0.000 0.428 326 T N 3.304 117.680 114.554 -0.297 0.000 2.864 326 T HA 0.443 4.812 4.350 0.032 0.000 0.310 326 T C -0.390 174.102 174.700 -0.346 0.000 1.040 326 T CA -0.349 61.619 62.100 -0.221 0.000 0.977 326 T CB 0.075 68.863 68.868 -0.135 0.000 0.976 326 T HN 0.066 nan 8.240 nan 0.000 0.459 327 F N 4.249 124.014 119.950 -0.308 0.000 2.429 327 F HA 0.570 5.116 4.527 0.032 0.000 0.348 327 F C 0.590 176.099 175.800 -0.485 0.000 1.109 327 F CA -0.847 56.891 58.000 -0.437 0.000 1.232 327 F CB 0.511 39.099 39.000 -0.686 0.000 1.157 327 F HN 0.430 nan 8.300 nan 0.000 0.564 328 I N 0.073 120.592 120.570 -0.085 0.000 3.095 328 I HA 0.743 4.932 4.170 0.032 0.000 0.310 328 I C -1.106 175.085 176.117 0.123 0.000 1.196 328 I CA -1.371 59.937 61.300 0.013 0.000 0.985 328 I CB 2.161 40.151 38.000 -0.017 0.000 1.250 328 I HN 0.400 nan 8.210 nan 0.000 0.446 329 R N 2.659 123.205 120.500 0.077 0.000 2.480 329 R HA 0.774 5.133 4.340 0.032 0.000 0.306 329 R C -2.043 174.037 176.300 -0.368 0.000 0.958 329 R CA -0.761 55.260 56.100 -0.132 0.000 0.861 329 R CB 1.586 31.750 30.300 -0.226 0.000 1.171 329 R HN 0.629 nan 8.270 nan 0.000 0.445 330 V N 7.237 126.977 119.914 -0.289 0.000 2.385 330 V HA 0.219 4.358 4.120 0.032 0.000 0.269 330 V C 0.042 175.965 176.094 -0.286 0.000 1.043 330 V CA -0.217 61.953 62.300 -0.217 0.000 0.906 330 V CB 0.712 32.485 31.823 -0.084 0.000 0.995 330 V HN 0.799 nan 8.190 nan 0.000 0.467 331 Y N 2.222 122.552 120.300 0.050 0.000 2.301 331 Y HA 0.177 4.746 4.550 0.032 0.000 0.295 331 Y C 1.607 177.538 175.900 0.051 0.000 1.126 331 Y CA 0.769 58.895 58.100 0.044 0.000 1.154 331 Y CB 0.326 38.805 38.460 0.031 0.000 1.075 331 Y HN 0.571 nan 8.280 nan 0.000 0.534 332 S N -0.953 114.861 115.700 0.190 0.000 2.548 332 S HA 0.594 5.083 4.470 0.032 0.000 0.286 332 S C -0.189 174.460 174.600 0.081 0.000 1.098 332 S CA -0.193 58.087 58.200 0.133 0.000 0.930 332 S CB 0.915 64.196 63.200 0.135 0.000 1.070 332 S HN 0.792 nan 8.310 nan 0.000 0.480 333 G N 2.398 111.236 108.800 0.063 0.000 2.939 333 G HA2 -0.168 3.811 3.960 0.032 0.000 0.278 333 G HA3 -0.168 3.811 3.960 0.032 0.000 0.278 333 G C -0.328 174.573 174.900 0.001 0.000 1.487 333 G CA -0.165 44.954 45.100 0.032 0.000 0.935 333 G HN 0.980 nan 8.290 nan 0.000 0.553 334 T N 0.451 114.993 114.554 -0.020 0.000 2.909 334 T HA 0.530 4.899 4.350 0.032 0.000 0.286 334 T C 0.042 174.723 174.700 -0.031 0.000 1.002 334 T CA -0.076 61.993 62.100 -0.052 0.000 1.074 334 T CB 1.636 70.460 68.868 -0.072 0.000 0.984 334 T HN 1.034 nan 8.240 nan 0.000 0.495 335 L N 3.777 124.975 121.223 -0.043 0.000 2.325 335 L HA 0.596 4.955 4.340 0.032 0.000 0.281 335 L C 0.117 176.964 176.870 -0.040 0.000 1.004 335 L CA -0.228 54.594 54.840 -0.029 0.000 0.823 335 L CB 1.283 43.325 42.059 -0.029 0.000 1.236 335 L HN 0.819 nan 8.230 nan 0.000 0.415 336 T N 0.881 115.417 114.554 -0.031 0.000 2.925 336 T HA 0.499 4.868 4.350 0.032 0.000 0.285 336 T C 0.189 174.864 174.700 -0.042 0.000 1.021 336 T CA -0.674 61.406 62.100 -0.035 0.000 1.042 336 T CB 1.360 70.214 68.868 -0.024 0.000 1.037 336 T HN 0.599 nan 8.240 nan 0.000 0.481 337 S N 1.006 116.679 115.700 -0.044 0.000 2.549 337 S HA 0.460 4.949 4.470 0.032 0.000 0.283 337 S C 1.255 175.819 174.600 -0.060 0.000 1.320 337 S CA 0.720 58.888 58.200 -0.054 0.000 1.058 337 S CB -0.793 62.380 63.200 -0.045 0.000 0.882 337 S HN 1.962 nan 8.310 nan 0.000 0.498 338 G N 3.290 112.037 108.800 -0.088 0.000 2.422 338 G HA2 -0.114 3.865 3.960 0.032 0.000 0.290 338 G HA3 -0.114 3.865 3.960 0.032 0.000 0.290 338 G C -0.126 174.703 174.900 -0.118 0.000 1.059 338 G CA 0.211 45.243 45.100 -0.112 0.000 1.242 338 G HN 1.444 nan 8.290 nan 0.000 0.520 339 S N -0.589 115.009 115.700 -0.170 0.000 2.656 339 S HA 0.811 5.300 4.470 0.032 0.000 0.273 339 S C -0.872 173.589 174.600 -0.232 0.000 1.168 339 S CA -1.233 56.898 58.200 -0.114 0.000 0.817 339 S CB 1.608 64.802 63.200 -0.009 0.000 1.146 339 S HN 0.720 nan 8.310 nan 0.000 0.475 340 Y N 0.220 120.521 120.300 0.002 0.000 2.420 340 Y HA 0.701 5.270 4.550 0.032 0.000 0.334 340 Y C 0.319 176.232 175.900 0.022 0.000 1.094 340 Y CA -0.636 57.467 58.100 0.005 0.000 1.126 340 Y CB 1.937 40.401 38.460 0.006 0.000 1.217 340 Y HN 0.768 nan 8.280 nan 0.000 0.462 341 V N -0.367 119.645 119.914 0.163 0.000 3.007 341 V HA 0.542 4.681 4.120 0.032 0.000 0.311 341 V C -1.880 174.315 176.094 0.168 0.000 1.120 341 V CA -1.217 61.168 62.300 0.142 0.000 0.980 341 V CB 1.998 33.871 31.823 0.083 0.000 1.033 341 V HN 0.624 nan 8.190 nan 0.000 0.429 342 Y N 3.232 123.567 120.300 0.058 0.000 2.328 342 Y HA 0.525 5.093 4.550 0.032 0.000 0.337 342 Y C 0.442 176.366 175.900 0.039 0.000 1.008 342 Y CA -1.012 57.116 58.100 0.047 0.000 1.129 342 Y CB 1.500 39.983 38.460 0.039 0.000 1.185 342 Y HN 0.912 nan 8.280 nan 0.000 0.476 343 N N 4.292 123.154 118.700 0.270 0.000 2.868 343 N HA 0.020 4.779 4.740 0.032 0.000 0.252 343 N C 0.310 176.037 175.510 0.362 0.000 1.130 343 N CA 0.283 53.467 53.050 0.224 0.000 1.026 343 N CB 0.510 39.043 38.487 0.076 0.000 1.335 343 N HN 0.813 nan 8.380 nan 0.000 0.516 344 T N 0.653 115.424 114.554 0.363 0.000 2.918 344 T HA -0.117 4.252 4.350 0.032 0.000 0.271 344 T C 1.387 176.182 174.700 0.158 0.000 1.104 344 T CA 1.566 63.795 62.100 0.214 0.000 1.114 344 T CB 0.115 69.002 68.868 0.032 0.000 0.855 344 T HN 0.441 nan 8.240 nan 0.000 0.518 345 T N 1.190 115.826 114.554 0.136 0.000 2.901 345 T HA 0.076 4.445 4.350 0.032 0.000 0.252 345 T C 1.767 176.522 174.700 0.091 0.000 1.035 345 T CA 0.592 62.748 62.100 0.093 0.000 1.142 345 T CB 0.044 68.957 68.868 0.075 0.000 0.869 345 T HN 0.346 nan 8.240 nan 0.000 0.442 346 K N 0.367 120.822 120.400 0.092 0.000 2.404 346 K HA 0.284 4.623 4.320 0.032 0.000 0.194 346 K C 1.659 178.296 176.600 0.062 0.000 1.023 346 K CA 0.410 56.734 56.287 0.062 0.000 1.094 346 K CB 0.398 32.919 32.500 0.034 0.000 0.841 346 K HN 0.401 nan 8.250 nan 0.000 0.523 347 G N 2.114 110.999 108.800 0.141 0.000 2.480 347 G HA2 -0.392 3.587 3.960 0.032 0.000 0.246 347 G HA3 -0.392 3.587 3.960 0.032 0.000 0.246 347 G C 0.585 175.369 174.900 -0.192 0.000 1.073 347 G CA 0.861 46.052 45.100 0.151 0.000 0.643 347 G HN 0.335 nan 8.290 nan 0.000 0.525 348 R N 1.085 121.494 120.500 -0.152 0.000 3.026 348 R HA 0.491 4.850 4.340 0.032 0.000 0.284 348 R C 0.575 176.633 176.300 -0.403 0.000 1.013 348 R CA 1.169 57.142 56.100 -0.212 0.000 1.188 348 R CB 0.106 30.349 30.300 -0.096 0.000 1.151 348 R HN 0.503 nan 8.270 nan 0.000 0.514 349 K N 0.179 120.423 120.400 -0.260 0.000 2.426 349 K HA 0.349 4.688 4.320 0.032 0.000 0.251 349 K C -1.323 175.245 176.600 -0.053 0.000 0.941 349 K CA -0.557 55.603 56.287 -0.212 0.000 0.808 349 K CB 1.371 33.763 32.500 -0.180 0.000 1.265 349 K HN 0.617 nan 8.250 nan 0.000 0.432 350 E N 1.597 121.805 120.200 0.015 0.000 2.383 350 E HA 0.258 4.627 4.350 0.032 0.000 0.275 350 E C -1.522 175.076 176.600 -0.004 0.000 0.918 350 E CA -1.149 55.260 56.400 0.014 0.000 0.764 350 E CB 2.327 32.018 29.700 -0.015 0.000 1.252 350 E HN 0.297 nan 8.360 nan 0.000 0.449 351 R N 1.184 121.625 120.500 -0.099 0.000 2.229 351 R HA 0.288 4.647 4.340 0.032 0.000 0.332 351 R C -1.390 174.788 176.300 -0.203 0.000 0.989 351 R CA -0.403 55.523 56.100 -0.290 0.000 0.842 351 R CB 0.901 30.999 30.300 -0.337 0.000 1.119 351 R HN 0.248 nan 8.270 nan 0.000 0.456 352 V N 6.472 126.264 119.914 -0.204 0.000 2.356 352 V HA 0.246 4.385 4.120 0.032 0.000 0.258 352 V C 1.219 177.224 176.094 -0.148 0.000 1.065 352 V CA 0.390 62.607 62.300 -0.139 0.000 0.935 352 V CB 0.101 31.862 31.823 -0.102 0.000 1.061 352 V HN 1.034 nan 8.190 nan 0.000 0.484 353 A N 6.703 129.446 122.820 -0.128 0.000 1.821 353 A HA 0.068 4.407 4.320 0.032 0.000 0.215 353 A C 1.191 178.721 177.584 -0.090 0.000 1.214 353 A CA 1.067 53.037 52.037 -0.110 0.000 0.608 353 A CB 0.019 18.966 19.000 -0.090 0.000 0.862 353 A HN 0.706 nan 8.150 nan 0.000 0.448 354 R N -1.897 118.554 120.500 -0.082 0.000 2.888 354 R HA 0.736 5.095 4.340 0.032 0.000 0.266 354 R C -1.582 174.671 176.300 -0.078 0.000 1.020 354 R CA -0.649 55.409 56.100 -0.070 0.000 0.963 354 R CB 1.489 31.755 30.300 -0.058 0.000 1.197 354 R HN 0.274 nan 8.270 nan 0.000 0.481 355 L N 2.704 123.888 121.223 -0.065 0.000 2.342 355 L HA 0.485 4.844 4.340 0.032 0.000 0.276 355 L C -0.851 175.989 176.870 -0.049 0.000 0.997 355 L CA -0.488 54.312 54.840 -0.067 0.000 0.838 355 L CB 1.209 43.236 42.059 -0.053 0.000 1.224 355 L HN 0.334 nan 8.230 nan 0.000 0.416 356 L N 3.222 124.403 121.223 -0.072 0.000 2.334 356 L HA 0.623 4.982 4.340 0.032 0.000 0.270 356 L C -0.199 176.669 176.870 -0.003 0.000 1.018 356 L CA -0.820 53.998 54.840 -0.037 0.000 0.811 356 L CB 2.174 44.194 42.059 -0.065 0.000 1.271 356 L HN 0.564 nan 8.230 nan 0.000 0.443 357 R N 2.062 122.608 120.500 0.076 0.000 2.532 357 R HA 0.508 4.867 4.340 0.032 0.000 0.297 357 R C -1.170 175.251 176.300 0.201 0.000 0.984 357 R CA -0.806 55.375 56.100 0.135 0.000 0.884 357 R CB 1.934 32.351 30.300 0.196 0.000 1.182 357 R HN 0.421 nan 8.270 nan 0.000 0.442 358 M N 3.871 123.569 119.600 0.163 0.000 2.144 358 M HA 0.320 4.819 4.480 0.032 0.000 0.356 358 M C 0.064 176.410 176.300 0.076 0.000 1.217 358 M CA -0.017 55.368 55.300 0.143 0.000 1.087 358 M CB 0.837 33.535 32.600 0.163 0.000 1.609 358 M HN 0.544 nan 8.290 nan 0.000 0.467 359 H N 0.440 119.394 119.070 -0.194 0.000 2.810 359 H HA 0.525 5.100 4.556 0.032 0.000 0.316 359 H C 0.874 176.077 175.328 -0.208 0.000 1.426 359 H CA -0.579 55.308 56.048 -0.269 0.000 1.413 359 H CB 1.434 30.822 29.762 -0.623 0.000 1.874 359 H HN 0.756 nan 8.280 nan 0.000 0.737 360 A N 0.860 123.674 122.820 -0.010 0.000 1.842 360 A HA -0.204 4.135 4.320 0.032 0.000 0.217 360 A C 1.157 178.738 177.584 -0.004 0.000 1.206 360 A CA 1.716 53.753 52.037 -0.000 0.000 0.630 360 A CB -0.419 18.602 19.000 0.035 0.000 0.839 360 A HN 0.672 nan 8.150 nan 0.000 0.447 361 N N 0.241 118.944 118.700 0.005 0.000 2.458 361 N HA 0.288 5.047 4.740 0.032 0.000 0.274 361 N C -0.707 174.872 175.510 0.115 0.000 1.242 361 N CA 0.508 53.588 53.050 0.050 0.000 0.904 361 N CB 0.318 38.857 38.487 0.087 0.000 1.206 361 N HN 0.884 nan 8.380 nan 0.000 0.510 362 H N -2.577 116.500 119.070 0.012 0.000 2.895 362 H HA 0.340 4.915 4.556 0.032 0.000 0.258 362 H C -1.304 174.008 175.328 -0.027 0.000 1.423 362 H CA -0.877 55.146 56.048 -0.043 0.000 1.235 362 H CB 0.492 30.203 29.762 -0.085 0.000 1.818 362 H HN -0.162 nan 8.280 nan 0.000 0.457 363 R N 0.256 120.872 120.500 0.193 0.000 2.643 363 R HA 0.535 4.894 4.340 0.032 0.000 0.272 363 R C -0.747 175.683 176.300 0.217 0.000 0.995 363 R CA -0.990 55.192 56.100 0.137 0.000 1.032 363 R CB 1.748 32.072 30.300 0.041 0.000 1.126 363 R HN 0.770 nan 8.270 nan 0.000 0.505 364 E N 1.273 121.561 120.200 0.147 0.000 2.292 364 E HA 0.139 4.508 4.350 0.032 0.000 0.272 364 E C -1.525 175.124 176.600 0.081 0.000 0.881 364 E CA -0.484 55.979 56.400 0.106 0.000 0.754 364 E CB 2.168 31.961 29.700 0.155 0.000 1.201 364 E HN 0.529 nan 8.360 nan 0.000 0.425 365 E N 3.147 123.371 120.200 0.040 0.000 2.191 365 E HA 0.469 4.838 4.350 0.032 0.000 0.278 365 E C -0.972 175.643 176.600 0.025 0.000 0.972 365 E CA -0.875 55.537 56.400 0.020 0.000 0.804 365 E CB 1.692 31.391 29.700 -0.002 0.000 1.110 365 E HN 0.391 nan 8.360 nan 0.000 0.394 366 V N 1.103 121.027 119.914 0.017 0.000 3.007 366 V HA 0.403 4.542 4.120 0.032 0.000 0.311 366 V C 0.139 176.229 176.094 -0.007 0.000 1.120 366 V CA -0.801 61.509 62.300 0.016 0.000 0.980 366 V CB 1.834 33.679 31.823 0.036 0.000 1.033 366 V HN 0.657 nan 8.190 nan 0.000 0.429 367 E N 1.115 121.309 120.200 -0.010 0.000 2.481 367 E HA 0.171 4.540 4.350 0.032 0.000 0.195 367 E C 0.315 176.896 176.600 -0.032 0.000 1.047 367 E CA 0.961 57.348 56.400 -0.021 0.000 0.867 367 E CB 0.145 29.834 29.700 -0.018 0.000 0.858 367 E HN 0.942 nan 8.360 nan 0.000 0.513 368 E N -1.526 118.653 120.200 -0.035 0.000 2.432 368 E HA 0.388 4.757 4.350 0.032 0.000 0.279 368 E C -1.073 175.489 176.600 -0.063 0.000 1.099 368 E CA -0.776 55.591 56.400 -0.055 0.000 0.859 368 E CB 0.820 30.475 29.700 -0.075 0.000 1.402 368 E HN -0.140 nan 8.360 nan 0.000 0.451 369 L N 1.299 122.471 121.223 -0.085 0.000 2.568 369 L HA 0.392 4.751 4.340 0.032 0.000 0.262 369 L C -0.483 176.308 176.870 -0.131 0.000 0.980 369 L CA -0.976 53.811 54.840 -0.087 0.000 0.882 369 L CB 1.519 43.546 42.059 -0.052 0.000 1.198 369 L HN 0.420 nan 8.230 nan 0.000 0.425 370 K N 1.331 121.582 120.400 -0.247 0.000 2.136 370 K HA 0.527 4.866 4.320 0.032 0.000 0.237 370 K C 0.342 176.879 176.600 -0.106 0.000 1.048 370 K CA -0.446 55.658 56.287 -0.305 0.000 0.880 370 K CB 0.854 32.835 32.500 -0.865 0.000 1.105 370 K HN 0.559 nan 8.250 nan 0.000 0.507 371 A N -0.275 122.531 122.820 -0.024 0.000 2.498 371 A HA 0.389 4.728 4.320 0.032 0.000 0.239 371 A C 1.122 178.783 177.584 0.127 0.000 1.068 371 A CA 0.810 52.884 52.037 0.062 0.000 0.766 371 A CB -0.684 18.378 19.000 0.102 0.000 1.003 371 A HN 0.846 nan 8.150 nan 0.000 0.497 372 G N 0.807 109.647 108.800 0.067 0.000 2.162 372 G HA2 -0.202 3.777 3.960 0.032 0.000 0.260 372 G HA3 -0.202 3.777 3.960 0.032 0.000 0.260 372 G C 0.028 174.960 174.900 0.054 0.000 0.976 372 G CA 0.571 45.711 45.100 0.067 0.000 0.655 372 G HN 1.008 nan 8.290 nan 0.000 0.533 373 D N -0.712 119.712 120.400 0.040 0.000 2.467 373 D HA 0.800 5.459 4.640 0.032 0.000 0.245 373 D C -0.202 176.094 176.300 -0.007 0.000 1.038 373 D CA -0.319 53.706 54.000 0.042 0.000 1.038 373 D CB 1.702 42.555 40.800 0.088 0.000 1.278 373 D HN 0.116 nan 8.370 nan 0.000 0.564 374 L N -0.284 120.950 121.223 0.018 0.000 2.424 374 L HA 0.825 5.184 4.340 0.032 0.000 0.258 374 L C 0.324 177.238 176.870 0.074 0.000 0.995 374 L CA -0.550 54.322 54.840 0.054 0.000 0.821 374 L CB 2.242 44.368 42.059 0.112 0.000 1.383 374 L HN 0.563 nan 8.230 nan 0.000 0.410 375 G N -0.293 108.562 108.800 0.093 0.000 2.441 375 G HA2 0.697 4.676 3.960 0.032 0.000 0.294 375 G HA3 0.697 4.676 3.960 0.032 0.000 0.294 375 G C -2.017 172.849 174.900 -0.058 0.000 1.393 375 G CA -0.106 45.034 45.100 0.066 0.000 0.796 375 G HN 0.745 nan 8.290 nan 0.000 0.494 376 A N -0.895 121.774 122.820 -0.252 0.000 2.302 376 A HA 0.760 5.099 4.320 0.032 0.000 0.285 376 A C -0.424 176.949 177.584 -0.353 0.000 1.105 376 A CA -0.475 51.173 52.037 -0.648 0.000 0.816 376 A CB 1.347 19.817 19.000 -0.883 0.000 1.067 376 A HN 1.430 nan 8.150 nan 0.000 0.489 377 V N 2.925 122.629 119.914 -0.350 0.000 2.443 377 V HA 0.324 4.463 4.120 0.032 0.000 0.293 377 V C -0.398 175.583 176.094 -0.188 0.000 1.021 377 V CA -0.454 61.720 62.300 -0.209 0.000 0.848 377 V CB 1.544 33.274 31.823 -0.156 0.000 0.998 377 V HN 0.684 nan 8.190 nan 0.000 0.424 378 V N 4.390 124.216 119.914 -0.146 0.000 2.509 378 V HA 0.840 4.979 4.120 0.032 0.000 0.284 378 V C 1.175 177.211 176.094 -0.097 0.000 1.047 378 V CA 0.958 63.189 62.300 -0.115 0.000 0.952 378 V CB 0.824 32.592 31.823 -0.091 0.000 0.988 378 V HN 1.156 nan 8.190 nan 0.000 0.469 379 G N 3.690 112.439 108.800 -0.084 0.000 2.699 379 G HA2 -0.146 3.833 3.960 0.032 0.000 0.198 379 G HA3 -0.146 3.833 3.960 0.032 0.000 0.198 379 G C -0.231 174.627 174.900 -0.070 0.000 1.033 379 G CA -0.619 44.433 45.100 -0.080 0.000 0.728 379 G HN 0.491 nan 8.290 nan 0.000 0.484 380 L N 1.472 122.653 121.223 -0.069 0.000 2.485 380 L HA 0.443 4.802 4.340 0.032 0.000 0.275 380 L C 1.512 178.357 176.870 -0.041 0.000 1.207 380 L CA 1.206 56.014 54.840 -0.052 0.000 0.855 380 L CB 0.978 43.007 42.059 -0.050 0.000 1.114 380 L HN 0.383 nan 8.230 nan 0.000 0.485 381 K N 1.167 121.548 120.400 -0.031 0.000 2.462 381 K HA 0.124 4.463 4.320 0.032 0.000 0.201 381 K C 0.962 177.552 176.600 -0.017 0.000 1.268 381 K CA 0.054 56.327 56.287 -0.024 0.000 0.933 381 K CB 0.547 33.034 32.500 -0.022 0.000 1.162 381 K HN 0.365 nan 8.250 nan 0.000 0.527 382 E N 0.841 121.031 120.200 -0.016 0.000 2.389 382 E HA 0.095 4.464 4.350 0.032 0.000 0.199 382 E C -0.316 176.283 176.600 -0.001 0.000 0.978 382 E CA 0.400 56.794 56.400 -0.009 0.000 0.912 382 E CB 0.623 30.315 29.700 -0.013 0.000 0.907 382 E HN -0.025 nan 8.360 nan 0.000 0.494 383 T N 2.254 116.806 114.554 -0.002 0.000 2.867 383 T HA 0.252 4.622 4.350 0.032 0.000 0.297 383 T C 0.567 175.273 174.700 0.009 0.000 0.989 383 T CA 0.209 62.314 62.100 0.008 0.000 1.159 383 T CB -0.082 68.787 68.868 0.003 0.000 0.928 383 T HN 0.161 nan 8.240 nan 0.000 0.538 384 I N -0.400 120.184 120.570 0.023 0.000 3.067 384 I HA 0.571 4.760 4.170 0.032 0.000 0.312 384 I C 0.128 176.270 176.117 0.041 0.000 1.073 384 I CA -1.255 60.062 61.300 0.028 0.000 1.016 384 I CB 1.486 39.506 38.000 0.033 0.000 1.227 384 I HN 0.278 nan 8.210 nan 0.000 0.456 385 T N 2.749 117.332 114.554 0.050 0.000 2.822 385 T HA 0.322 4.691 4.350 0.032 0.000 0.288 385 T C 1.013 175.762 174.700 0.082 0.000 0.991 385 T CA 1.234 63.376 62.100 0.071 0.000 1.176 385 T CB 0.201 69.121 68.868 0.087 0.000 0.951 385 T HN 1.278 nan 8.240 nan 0.000 0.526 386 G N 3.331 112.192 108.800 0.101 0.000 2.213 386 G HA2 -0.189 3.790 3.960 0.032 0.000 0.226 386 G HA3 -0.189 3.790 3.960 0.032 0.000 0.226 386 G C -0.106 174.847 174.900 0.089 0.000 0.992 386 G CA -0.352 44.806 45.100 0.098 0.000 0.632 386 G HN 0.687 nan 8.290 nan 0.000 0.511 387 D N 1.509 121.956 120.400 0.080 0.000 2.372 387 D HA 0.455 5.114 4.640 0.032 0.000 0.243 387 D C 0.414 176.770 176.300 0.093 0.000 1.121 387 D CA 0.743 54.790 54.000 0.077 0.000 0.898 387 D CB 1.048 41.886 40.800 0.064 0.000 1.202 387 D HN 0.133 nan 8.370 nan 0.000 0.428 388 T N 1.786 116.397 114.554 0.094 0.000 2.875 388 T HA 0.522 4.891 4.350 0.032 0.000 0.284 388 T C 0.186 174.951 174.700 0.108 0.000 0.995 388 T CA -0.600 61.564 62.100 0.106 0.000 1.060 388 T CB 0.770 69.693 68.868 0.091 0.000 0.967 388 T HN 0.100 nan 8.240 nan 0.000 0.476 389 L N 3.375 124.663 121.223 0.108 0.000 2.385 389 L HA 0.776 5.135 4.340 0.032 0.000 0.273 389 L C -0.239 176.693 176.870 0.102 0.000 0.990 389 L CA -1.184 53.721 54.840 0.108 0.000 0.821 389 L CB 1.764 43.871 42.059 0.079 0.000 1.279 389 L HN 0.457 nan 8.230 nan 0.000 0.412 390 V N -0.800 119.183 119.914 0.114 0.000 3.126 390 V HA 0.874 5.013 4.120 0.032 0.000 0.314 390 V C 0.409 176.564 176.094 0.101 0.000 1.138 390 V CA -0.737 61.615 62.300 0.086 0.000 1.034 390 V CB 1.485 33.334 31.823 0.045 0.000 1.075 390 V HN 0.720 nan 8.190 nan 0.000 0.442 391 G N 0.331 109.176 108.800 0.075 0.000 2.606 391 G HA2 0.361 4.340 3.960 0.032 0.000 0.252 391 G HA3 0.361 4.340 3.960 0.032 0.000 0.252 391 G C 0.511 175.472 174.900 0.101 0.000 1.206 391 G CA 0.403 45.553 45.100 0.083 0.000 0.861 391 G HN 1.033 nan 8.290 nan 0.000 0.561 392 E N 0.399 120.670 120.200 0.118 0.000 2.007 392 E HA -0.157 4.212 4.350 0.032 0.000 0.203 392 E C -0.091 176.556 176.600 0.079 0.000 1.020 392 E CA 1.107 57.585 56.400 0.131 0.000 0.845 392 E CB -0.126 29.635 29.700 0.102 0.000 0.779 392 E HN 0.335 nan 8.360 nan 0.000 0.466 393 D N 1.474 121.903 120.400 0.048 0.000 2.563 393 D HA 0.436 5.095 4.640 0.032 0.000 0.222 393 D C -0.789 175.518 176.300 0.011 0.000 1.145 393 D CA 0.208 54.221 54.000 0.022 0.000 1.001 393 D CB 0.798 41.609 40.800 0.018 0.000 1.049 393 D HN 0.268 nan 8.370 nan 0.000 0.515 394 A N 2.023 124.840 122.820 -0.005 0.000 2.594 394 A HA 0.615 4.954 4.320 0.032 0.000 0.291 394 A C -2.725 174.836 177.584 -0.038 0.000 1.105 394 A CA -1.517 50.515 52.037 -0.009 0.000 0.694 394 A CB 1.227 20.233 19.000 0.011 0.000 1.291 394 A HN -0.010 nan 8.150 nan 0.000 0.410 395 P HA 0.081 nan 4.420 nan 0.000 0.257 395 P C -0.575 176.689 177.300 -0.060 0.000 1.189 395 P CA 0.149 63.227 63.100 -0.036 0.000 0.780 395 P CB 0.179 31.872 31.700 -0.011 0.000 0.772 396 R N 3.285 123.722 120.500 -0.105 0.000 3.206 396 R HA 0.099 4.458 4.340 0.032 0.000 0.209 396 R C 0.171 176.422 176.300 -0.082 0.000 1.632 396 R CA -0.225 55.785 56.100 -0.151 0.000 1.234 396 R CB -1.223 28.932 30.300 -0.242 0.000 1.270 396 R HN 0.286 nan 8.270 nan 0.000 0.665 397 V N -0.515 119.373 119.914 -0.043 0.000 2.617 397 V HA 0.532 4.671 4.120 0.032 0.000 0.298 397 V C 0.463 176.556 176.094 -0.002 0.000 1.048 397 V CA -1.066 61.224 62.300 -0.018 0.000 0.964 397 V CB 2.200 34.020 31.823 -0.004 0.000 1.004 397 V HN 0.476 nan 8.190 nan 0.000 0.466 398 I N 4.296 124.867 120.570 0.002 0.000 2.390 398 I HA 0.337 4.526 4.170 0.032 0.000 0.283 398 I C 0.339 176.463 176.117 0.011 0.000 1.016 398 I CA -0.812 60.499 61.300 0.017 0.000 1.151 398 I CB 1.613 39.625 38.000 0.020 0.000 1.293 398 I HN 0.650 nan 8.210 nan 0.000 0.458 399 L N 6.253 127.487 121.223 0.018 0.000 2.275 399 L HA 0.193 4.552 4.340 0.032 0.000 0.215 399 L C 0.872 177.741 176.870 -0.002 0.000 1.119 399 L CA 1.312 56.148 54.840 -0.008 0.000 0.790 399 L CB -0.844 41.212 42.059 -0.004 0.000 0.919 399 L HN 0.655 nan 8.230 nan 0.000 0.443 400 E N -1.893 118.320 120.200 0.022 0.000 2.446 400 E HA 0.536 4.905 4.350 0.032 0.000 0.276 400 E C -0.922 175.692 176.600 0.024 0.000 0.969 400 E CA -0.370 56.044 56.400 0.024 0.000 0.800 400 E CB 1.931 31.655 29.700 0.041 0.000 1.341 400 E HN 0.001 nan 8.360 nan 0.000 0.460 477 G N 1.686 110.482 108.800 -0.007 0.000 2.508 477 G HA2 0.562 4.541 3.960 0.032 0.000 0.278 477 G HA3 0.562 4.541 3.960 0.032 0.000 0.278 477 G C -0.701 174.186 174.900 -0.022 0.000 1.389 477 G CA -0.284 44.811 45.100 -0.009 0.000 1.050 477 G HN 0.605 nan 8.290 nan 0.000 0.522 478 K N 0.758 121.140 120.400 -0.031 0.000 2.138 478 K HA 0.449 4.788 4.320 0.032 0.000 0.263 478 K C -2.130 174.417 176.600 -0.089 0.000 0.965 478 K CA -1.907 54.336 56.287 -0.075 0.000 0.868 478 K CB 1.405 33.852 32.500 -0.087 0.000 1.083 478 K HN 0.224 nan 8.250 nan 0.000 0.443 479 P HA 0.008 nan 4.420 nan 0.000 0.265 479 P C -1.155 176.051 177.300 -0.157 0.000 1.222 479 P CA 0.106 63.123 63.100 -0.138 0.000 0.767 479 P CB 0.641 32.222 31.700 -0.199 0.000 0.801 480 Q N 1.249 121.108 119.800 0.099 0.000 2.348 480 Q HA 0.473 4.832 4.340 0.032 0.000 0.271 480 Q C -0.330 175.849 176.000 0.298 0.000 1.067 480 Q CA -1.330 54.610 55.803 0.228 0.000 0.839 480 Q CB 2.260 31.131 28.738 0.221 0.000 1.354 480 Q HN 0.224 nan 8.270 nan 0.000 0.447 481 V N 1.093 121.130 119.914 0.205 0.000 2.775 481 V HA 0.249 4.388 4.120 0.032 0.000 0.299 481 V C 0.040 176.034 176.094 -0.166 0.000 1.062 481 V CA -0.309 61.905 62.300 -0.143 0.000 1.063 481 V CB 1.253 32.700 31.823 -0.627 0.000 0.994 481 V HN 0.872 nan 8.190 nan 0.000 0.483 482 A N 4.643 127.397 122.820 -0.110 0.000 2.807 482 A HA 0.508 4.847 4.320 0.032 0.000 0.307 482 A C -0.513 177.128 177.584 0.095 0.000 1.532 482 A CA -0.210 51.906 52.037 0.132 0.000 1.215 482 A CB -0.706 18.399 19.000 0.175 0.000 1.127 482 A HN 0.658 nan 8.150 nan 0.000 0.543 483 Y N 1.322 121.648 120.300 0.044 0.000 2.295 483 Y HA 0.582 5.151 4.550 0.032 0.000 0.331 483 Y C 1.046 177.044 175.900 0.163 0.000 1.311 483 Y CA -0.068 57.948 58.100 -0.139 0.000 1.430 483 Y CB 0.788 38.728 38.460 -0.867 0.000 1.339 483 Y HN 0.505 nan 8.280 nan 0.000 0.552 484 R N 0.929 121.628 120.500 0.331 0.000 2.566 484 R HA 0.310 4.669 4.340 0.032 0.000 0.271 484 R C -1.306 175.087 176.300 0.155 0.000 1.071 484 R CA -0.879 55.352 56.100 0.217 0.000 0.915 484 R CB 2.065 32.389 30.300 0.040 0.000 1.228 484 R HN 0.766 nan 8.270 nan 0.000 0.449 485 E N 0.404 120.681 120.200 0.128 0.000 2.232 485 E HA 0.618 4.987 4.350 0.032 0.000 0.265 485 E C -0.256 176.383 176.600 0.064 0.000 1.001 485 E CA -0.643 55.808 56.400 0.085 0.000 0.870 485 E CB 2.129 31.881 29.700 0.086 0.000 1.175 485 E HN 0.480 nan 8.360 nan 0.000 0.407 486 T N -0.364 114.223 114.554 0.055 0.000 2.663 486 T HA 0.452 4.821 4.350 0.032 0.000 0.305 486 T C -1.613 173.116 174.700 0.049 0.000 1.660 486 T CA -0.685 61.446 62.100 0.053 0.000 0.976 486 T CB 0.594 69.495 68.868 0.055 0.000 1.705 486 T HN 0.510 nan 8.240 nan 0.000 0.494 487 I N -1.072 119.529 120.570 0.051 0.000 3.217 487 I HA 0.788 4.977 4.170 0.032 0.000 0.308 487 I C 0.453 176.594 176.117 0.041 0.000 1.091 487 I CA -0.736 60.591 61.300 0.045 0.000 1.013 487 I CB 1.819 39.849 38.000 0.049 0.000 1.250 487 I HN 0.564 nan 8.210 nan 0.000 0.496 488 T N -0.255 114.320 114.554 0.035 0.000 3.028 488 T HA 0.183 4.552 4.350 0.032 0.000 0.250 488 T C 0.156 174.871 174.700 0.026 0.000 0.979 488 T CA 0.163 62.281 62.100 0.030 0.000 1.004 488 T CB 0.209 69.092 68.868 0.026 0.000 1.120 488 T HN 0.720 nan 8.240 nan 0.000 0.482 489 K N 1.770 122.186 120.400 0.025 0.000 2.259 489 K HA 0.686 5.025 4.320 0.032 0.000 0.249 489 K C -3.341 173.273 176.600 0.023 0.000 0.942 489 K CA -2.270 54.029 56.287 0.021 0.000 0.816 489 K CB 1.531 34.042 32.500 0.018 0.000 1.155 489 K HN -0.195 nan 8.250 nan 0.000 0.428 490 P HA 0.035 nan 4.420 nan 0.000 0.269 490 P C -0.992 176.320 177.300 0.021 0.000 1.209 490 P CA -0.416 62.694 63.100 0.017 0.000 0.776 490 P CB 0.759 32.461 31.700 0.002 0.000 0.876 491 V N 1.344 121.277 119.914 0.030 0.000 3.130 491 V HA 0.498 4.637 4.120 0.032 0.000 0.310 491 V C -0.693 175.430 176.094 0.049 0.000 1.158 491 V CA -0.447 61.877 62.300 0.039 0.000 1.029 491 V CB 2.565 34.418 31.823 0.050 0.000 1.057 491 V HN 0.467 nan 8.190 nan 0.000 0.436 492 D N 1.621 122.058 120.400 0.062 0.000 2.358 492 D HA 0.486 5.145 4.640 0.032 0.000 0.253 492 D C -0.670 175.707 176.300 0.127 0.000 1.288 492 D CA 0.056 54.115 54.000 0.098 0.000 0.950 492 D CB 1.739 42.575 40.800 0.061 0.000 1.197 492 D HN 0.528 nan 8.370 nan 0.000 0.550 493 V N 0.869 120.868 119.914 0.142 0.000 3.302 493 V HA 0.857 4.996 4.120 0.032 0.000 0.304 493 V C -0.535 175.643 176.094 0.141 0.000 1.209 493 V CA -0.685 61.689 62.300 0.125 0.000 1.032 493 V CB 1.814 33.696 31.823 0.099 0.000 1.219 493 V HN 0.516 nan 8.190 nan 0.000 0.469 494 E N 0.020 120.292 120.200 0.120 0.000 2.321 494 E HA 0.664 5.033 4.350 0.032 0.000 0.278 494 E C -0.555 176.119 176.600 0.123 0.000 0.902 494 E CA -0.687 55.792 56.400 0.132 0.000 0.758 494 E CB 1.713 31.527 29.700 0.191 0.000 1.213 494 E HN 1.131 nan 8.360 nan 0.000 0.426 495 G N 1.918 110.797 108.800 0.132 0.000 2.367 495 G HA2 0.529 4.508 3.960 0.032 0.000 0.314 495 G HA3 0.529 4.508 3.960 0.032 0.000 0.314 495 G C -1.089 173.886 174.900 0.126 0.000 1.130 495 G CA -0.700 44.464 45.100 0.106 0.000 0.864 495 G HN 0.442 nan 8.290 nan 0.000 0.486 496 K N 1.102 121.528 120.400 0.044 0.000 2.619 496 K HA 0.404 4.743 4.320 0.032 0.000 0.251 496 K C -2.199 174.377 176.600 -0.040 0.000 0.987 496 K CA -0.702 55.549 56.287 -0.060 0.000 0.844 496 K CB 1.487 33.883 32.500 -0.173 0.000 1.237 496 K HN 0.333 nan 8.250 nan 0.000 0.447 497 F N 6.665 126.447 119.950 -0.279 0.000 2.496 497 F HA 0.584 5.130 4.527 0.032 0.000 0.341 497 F C -1.366 174.252 175.800 -0.303 0.000 1.134 497 F CA -0.643 57.216 58.000 -0.235 0.000 0.968 497 F CB 0.783 39.667 39.000 -0.192 0.000 1.205 497 F HN 0.347 nan 8.300 nan 0.000 0.436 498 I N 7.726 127.903 120.570 -0.654 0.000 2.560 498 I HA 0.480 4.669 4.170 0.032 0.000 0.283 498 I C -1.180 174.647 176.117 -0.483 0.000 1.115 498 I CA -0.559 60.440 61.300 -0.502 0.000 1.066 498 I CB 1.693 39.449 38.000 -0.406 0.000 1.221 498 I HN 0.686 nan 8.210 nan 0.000 0.450 499 R N 4.021 124.261 120.500 -0.433 0.000 2.824 499 R HA 0.283 4.642 4.340 0.032 0.000 0.267 499 R C -1.830 174.367 176.300 -0.170 0.000 1.035 499 R CA -1.018 54.899 56.100 -0.305 0.000 0.887 499 R CB 1.112 31.178 30.300 -0.390 0.000 1.262 499 R HN 0.264 nan 8.270 nan 0.000 0.487 500 Q N 2.207 121.949 119.800 -0.096 0.000 2.348 500 Q HA 0.162 4.521 4.340 0.032 0.000 0.251 500 Q C -0.578 175.409 176.000 -0.022 0.000 1.113 500 Q CA 0.466 56.247 55.803 -0.037 0.000 0.902 500 Q CB 1.253 29.977 28.738 -0.023 0.000 1.333 500 Q HN 0.653 nan 8.270 nan 0.000 0.457 501 T N -1.720 112.840 114.554 0.009 0.000 2.906 501 T HA 0.573 4.942 4.350 0.032 0.000 0.302 501 T C 0.538 175.267 174.700 0.049 0.000 1.002 501 T CA -0.236 61.885 62.100 0.036 0.000 0.988 501 T CB 1.429 70.344 68.868 0.078 0.000 0.972 501 T HN 0.661 nan 8.240 nan 0.000 0.447 502 G N 1.346 110.168 108.800 0.036 0.000 2.207 502 G HA2 0.247 4.226 3.960 0.032 0.000 0.216 502 G HA3 0.247 4.226 3.960 0.032 0.000 0.216 502 G C 1.175 176.094 174.900 0.031 0.000 1.053 502 G CA 0.508 45.629 45.100 0.035 0.000 0.764 502 G HN 2.301 nan 8.290 nan 0.000 0.495 503 G N -0.411 108.404 108.800 0.025 0.000 2.562 503 G HA2 -0.252 3.727 3.960 0.032 0.000 0.241 503 G HA3 -0.252 3.727 3.960 0.032 0.000 0.241 503 G C 0.756 175.674 174.900 0.030 0.000 1.120 503 G CA 1.550 46.665 45.100 0.024 0.000 0.673 503 G HN 2.023 nan 8.290 nan 0.000 0.519 504 R N 0.991 121.514 120.500 0.039 0.000 2.486 504 R HA 0.639 4.998 4.340 0.032 0.000 0.286 504 R C 0.710 177.046 176.300 0.059 0.000 0.999 504 R CA -0.212 55.918 56.100 0.049 0.000 0.993 504 R CB 0.995 31.327 30.300 0.054 0.000 1.084 504 R HN 0.579 nan 8.270 nan 0.000 0.487 505 G N 1.191 110.036 108.800 0.074 0.000 2.606 505 G HA2 0.232 4.211 3.960 0.032 0.000 0.252 505 G HA3 0.232 4.211 3.960 0.032 0.000 0.252 505 G C -0.700 174.268 174.900 0.112 0.000 1.206 505 G CA -0.529 44.622 45.100 0.086 0.000 0.861 505 G HN 0.486 nan 8.290 nan 0.000 0.561 506 Q N -0.583 119.277 119.800 0.102 0.000 2.372 506 Q HA 0.413 4.772 4.340 0.032 0.000 0.273 506 Q C -1.992 174.104 176.000 0.160 0.000 1.078 506 Q CA -0.743 55.148 55.803 0.147 0.000 0.806 506 Q CB 2.866 31.727 28.738 0.204 0.000 1.332 506 Q HN 0.615 nan 8.270 nan 0.000 0.435 507 Y N -0.415 119.888 120.300 0.005 0.000 2.313 507 Y HA 0.543 5.112 4.550 0.032 0.000 0.320 507 Y C -1.292 174.436 175.900 -0.287 0.000 1.171 507 Y CA -0.545 57.510 58.100 -0.075 0.000 1.093 507 Y CB 1.528 39.988 38.460 -0.001 0.000 1.224 507 Y HN 0.632 nan 8.280 nan 0.000 0.421 508 G N 3.769 112.290 108.800 -0.465 0.000 2.732 508 G HA2 0.499 4.478 3.960 0.032 0.000 0.295 508 G HA3 0.499 4.478 3.960 0.032 0.000 0.295 508 G C -2.561 171.977 174.900 -0.605 0.000 1.456 508 G CA -0.716 43.748 45.100 -1.060 0.000 1.050 508 G HN 0.774 nan 8.290 nan 0.000 0.525 509 H N 1.295 120.064 119.070 -0.501 0.000 3.018 509 H HA 0.610 5.185 4.556 0.032 0.000 0.334 509 H C -0.918 174.504 175.328 0.157 0.000 0.983 509 H CA -0.748 55.222 56.048 -0.131 0.000 1.363 509 H CB 1.488 31.183 29.762 -0.111 0.000 1.668 509 H HN 0.747 nan 8.280 nan 0.000 0.513 510 V N 2.196 122.136 119.914 0.045 0.000 2.769 510 V HA 0.690 4.829 4.120 0.032 0.000 0.312 510 V C -0.756 175.258 176.094 -0.133 0.000 1.061 510 V CA -0.970 61.310 62.300 -0.034 0.000 0.931 510 V CB 2.142 34.048 31.823 0.139 0.000 1.010 510 V HN 0.697 nan 8.190 nan 0.000 0.433 511 K N 4.617 124.870 120.400 -0.245 0.000 2.502 511 K HA 0.730 5.069 4.320 0.032 0.000 0.254 511 K C -0.954 175.527 176.600 -0.198 0.000 0.947 511 K CA -0.479 55.649 56.287 -0.266 0.000 0.834 511 K CB 2.050 34.202 32.500 -0.580 0.000 1.112 511 K HN 0.920 nan 8.250 nan 0.000 0.427 512 I N -1.157 119.498 120.570 0.142 0.000 2.892 512 I HA 0.526 4.715 4.170 0.032 0.000 0.306 512 I C -1.054 175.279 176.117 0.360 0.000 1.078 512 I CA -1.126 60.351 61.300 0.294 0.000 1.032 512 I CB 2.102 40.230 38.000 0.214 0.000 1.229 512 I HN 0.268 nan 8.210 nan 0.000 0.435 513 K N 3.904 124.465 120.400 0.268 0.000 2.449 513 K HA 0.588 4.927 4.320 0.032 0.000 0.257 513 K C -1.220 175.429 176.600 0.081 0.000 0.989 513 K CA -0.628 55.719 56.287 0.101 0.000 0.916 513 K CB 2.227 34.687 32.500 -0.067 0.000 1.136 513 K HN 0.451 nan 8.250 nan 0.000 0.439 514 V N 3.139 123.106 119.914 0.088 0.000 2.532 514 V HA 0.326 4.465 4.120 0.032 0.000 0.295 514 V C -0.137 175.992 176.094 0.059 0.000 1.041 514 V CA -0.669 61.686 62.300 0.091 0.000 0.926 514 V CB 1.330 33.220 31.823 0.111 0.000 0.992 514 V HN 0.819 nan 8.190 nan 0.000 0.457 515 E N 4.912 125.145 120.200 0.055 0.000 2.308 515 E HA 0.533 4.902 4.350 0.032 0.000 0.275 515 E C -3.105 173.523 176.600 0.047 0.000 0.890 515 E CA -2.227 54.195 56.400 0.037 0.000 0.754 515 E CB 2.670 32.378 29.700 0.012 0.000 1.207 515 E HN 0.411 nan 8.360 nan 0.000 0.426 516 P HA 0.062 nan 4.420 nan 0.000 0.269 516 P C -0.897 176.427 177.300 0.040 0.000 1.209 516 P CA -0.372 62.757 63.100 0.047 0.000 0.776 516 P CB 0.793 32.516 31.700 0.039 0.000 0.876 517 L N 4.881 126.132 121.223 0.048 0.000 2.341 517 L HA 0.564 4.923 4.340 0.032 0.000 0.267 517 L C -2.282 174.612 176.870 0.039 0.000 1.009 517 L CA -2.559 52.305 54.840 0.040 0.000 0.819 517 L CB 1.076 43.165 42.059 0.050 0.000 1.323 517 L HN 0.236 nan 8.230 nan 0.000 0.425 518 P HA 0.011 nan 4.420 nan 0.000 0.263 518 P C -0.801 176.523 177.300 0.039 0.000 1.175 518 P CA -0.205 62.913 63.100 0.031 0.000 0.761 518 P CB 0.266 31.980 31.700 0.023 0.000 0.794 519 R N 3.310 123.836 120.500 0.044 0.000 2.494 519 R HA 0.198 4.557 4.340 0.032 0.000 0.291 519 R C 1.421 177.754 176.300 0.056 0.000 0.953 519 R CA 1.751 57.884 56.100 0.056 0.000 1.098 519 R CB -1.356 28.986 30.300 0.069 0.000 0.911 519 R HN 0.802 nan 8.270 nan 0.000 0.407 520 G N 2.244 111.075 108.800 0.052 0.000 2.159 520 G HA2 -0.300 3.679 3.960 0.032 0.000 0.256 520 G HA3 -0.300 3.679 3.960 0.032 0.000 0.256 520 G C 0.806 175.733 174.900 0.044 0.000 0.977 520 G CA 0.527 45.657 45.100 0.050 0.000 0.652 520 G HN 0.592 nan 8.290 nan 0.000 0.531 521 S N -0.216 115.511 115.700 0.045 0.000 2.461 521 S HA 0.403 4.892 4.470 0.032 0.000 0.228 521 S C 2.064 176.697 174.600 0.056 0.000 1.005 521 S CA 1.598 59.824 58.200 0.043 0.000 0.942 521 S CB -0.062 63.161 63.200 0.038 0.000 0.776 521 S HN 2.286 nan 8.310 nan 0.000 0.514 522 G N 1.260 110.102 108.800 0.071 0.000 2.545 522 G HA2 -0.200 3.779 3.960 0.032 0.000 0.240 522 G HA3 -0.200 3.779 3.960 0.032 0.000 0.240 522 G C -0.637 174.384 174.900 0.202 0.000 1.172 522 G CA -0.146 45.019 45.100 0.107 0.000 0.949 522 G HN 0.371 nan 8.290 nan 0.000 0.574 523 F N 2.136 122.101 119.950 0.025 0.000 2.561 523 F HA 0.825 5.371 4.527 0.032 0.000 0.321 523 F C -0.277 175.559 175.800 0.059 0.000 1.065 523 F CA -0.765 57.261 58.000 0.043 0.000 0.934 523 F CB 2.239 41.264 39.000 0.043 0.000 1.215 523 F HN 0.754 nan 8.300 nan 0.000 0.471 524 E N 4.683 124.407 120.200 -0.793 0.000 2.307 524 E HA 0.307 4.676 4.350 0.032 0.000 0.280 524 E C -2.304 173.828 176.600 -0.781 0.000 0.900 524 E CA -0.540 55.484 56.400 -0.627 0.000 0.790 524 E CB 1.556 31.109 29.700 -0.245 0.000 1.261 524 E HN 0.510 nan 8.360 nan 0.000 0.405 525 F N 4.668 124.182 119.950 -0.727 0.000 2.482 525 F HA 0.619 5.165 4.527 0.032 0.000 0.331 525 F C -1.557 174.133 175.800 -0.183 0.000 1.115 525 F CA -0.546 57.211 58.000 -0.405 0.000 0.955 525 F CB 1.381 40.227 39.000 -0.256 0.000 1.136 525 F HN 0.199 nan 8.300 nan 0.000 0.452 526 V N 5.366 124.687 119.914 -0.988 0.000 2.588 526 V HA 0.334 4.473 4.120 0.032 0.000 0.304 526 V C -0.908 174.668 176.094 -0.864 0.000 1.042 526 V CA -0.963 60.932 62.300 -0.676 0.000 0.877 526 V CB 1.815 33.425 31.823 -0.357 0.000 0.996 526 V HN 0.721 nan 8.190 nan 0.000 0.425 527 N N 3.210 121.635 118.700 -0.458 0.000 2.457 527 N HA 0.509 5.268 4.740 0.032 0.000 0.250 527 N C 0.252 175.689 175.510 -0.122 0.000 0.982 527 N CA -0.015 52.896 53.050 -0.231 0.000 0.941 527 N CB 1.903 40.378 38.487 -0.019 0.000 1.120 527 N HN 0.797 nan 8.380 nan 0.000 0.505 528 A N 4.716 127.489 122.820 -0.079 0.000 2.470 528 A HA 0.258 4.597 4.320 0.032 0.000 0.251 528 A C 0.695 178.293 177.584 0.023 0.000 1.245 528 A CA -0.294 51.734 52.037 -0.015 0.000 0.932 528 A CB 0.013 19.025 19.000 0.020 0.000 1.037 528 A HN 0.572 nan 8.150 nan 0.000 0.522 529 I N 1.525 122.101 120.570 0.011 0.000 2.813 529 I HA 0.207 4.396 4.170 0.032 0.000 0.287 529 I C 0.363 176.489 176.117 0.015 0.000 1.196 529 I CA 0.472 61.780 61.300 0.014 0.000 1.421 529 I CB 0.733 38.736 38.000 0.004 0.000 1.365 529 I HN 0.222 nan 8.210 nan 0.000 0.591 530 V N 0.387 120.314 119.914 0.023 0.000 3.188 530 V HA 0.833 4.972 4.120 0.032 0.000 0.305 530 V C 0.449 176.560 176.094 0.028 0.000 1.232 530 V CA -0.463 61.850 62.300 0.021 0.000 1.043 530 V CB 1.105 32.942 31.823 0.023 0.000 1.068 530 V HN 1.028 nan 8.190 nan 0.000 0.439 531 G N 0.330 109.145 108.800 0.024 0.000 2.283 531 G HA2 0.083 4.062 3.960 0.032 0.000 0.280 531 G HA3 0.083 4.062 3.960 0.032 0.000 0.280 531 G C 1.426 176.354 174.900 0.045 0.000 1.029 531 G CA 0.849 45.968 45.100 0.033 0.000 0.840 531 G HN 2.922 nan 8.290 nan 0.000 0.505 532 G N -1.718 107.098 108.800 0.028 0.000 2.416 532 G HA2 -0.088 3.891 3.960 0.032 0.000 0.301 532 G HA3 -0.088 3.891 3.960 0.032 0.000 0.301 532 G C 1.612 176.566 174.900 0.090 0.000 0.985 532 G CA 1.610 46.725 45.100 0.024 0.000 0.934 532 G HN 2.222 nan 8.290 nan 0.000 0.513 533 V N -2.984 116.995 119.914 0.109 0.000 2.867 533 V HA 0.228 4.367 4.120 0.032 0.000 0.260 533 V C 1.299 177.562 176.094 0.282 0.000 1.099 533 V CA 1.523 63.937 62.300 0.190 0.000 1.122 533 V CB -0.192 31.700 31.823 0.115 0.000 0.708 533 V HN 0.514 nan 8.190 nan 0.000 0.490 534 I N 1.262 121.904 120.570 0.120 0.000 2.468 534 I HA 0.438 4.627 4.170 0.032 0.000 0.285 534 I C -2.640 173.381 176.117 -0.159 0.000 1.039 534 I CA -2.228 59.084 61.300 0.020 0.000 1.074 534 I CB 2.317 40.277 38.000 -0.067 0.000 1.228 534 I HN 0.054 nan 8.210 nan 0.000 0.436 535 P HA -0.072 nan 4.420 nan 0.000 0.258 535 P C 0.558 177.643 177.300 -0.359 0.000 1.172 535 P CA 0.096 62.951 63.100 -0.408 0.000 0.762 535 P CB 0.382 31.746 31.700 -0.561 0.000 0.764 536 K N 5.109 125.349 120.400 -0.266 0.000 2.242 536 K HA -0.253 4.086 4.320 0.032 0.000 0.206 536 K C 1.179 177.630 176.600 -0.248 0.000 1.045 536 K CA 1.733 57.898 56.287 -0.203 0.000 0.930 536 K CB -0.278 32.134 32.500 -0.146 0.000 0.726 536 K HN 0.487 nan 8.250 nan 0.000 0.462 537 E N -0.134 119.816 120.200 -0.415 0.000 2.478 537 E HA -0.170 4.199 4.350 0.032 0.000 0.198 537 E C 0.567 176.933 176.600 -0.389 0.000 1.046 537 E CA 0.683 56.816 56.400 -0.445 0.000 0.870 537 E CB -0.110 29.229 29.700 -0.602 0.000 0.818 537 E HN 0.564 nan 8.360 nan 0.000 0.527 538 Y N -0.189 119.981 120.300 -0.216 0.000 2.442 538 Y HA 0.215 4.784 4.550 0.032 0.000 0.250 538 Y C 1.815 177.580 175.900 -0.224 0.000 1.113 538 Y CA -0.936 57.009 58.100 -0.257 0.000 1.273 538 Y CB 0.028 38.150 38.460 -0.564 0.000 1.138 538 Y HN -0.070 nan 8.280 nan 0.000 0.522 539 I N 1.336 121.870 120.570 -0.060 0.000 2.113 539 I HA -0.236 3.953 4.170 0.032 0.000 0.242 539 I C -0.604 175.512 176.117 -0.002 0.000 1.064 539 I CA 1.787 63.076 61.300 -0.018 0.000 1.320 539 I CB -1.644 36.359 38.000 0.005 0.000 1.028 539 I HN 0.048 nan 8.210 nan 0.000 0.406 540 P HA -0.180 nan 4.420 nan 0.000 0.218 540 P C 1.508 178.805 177.300 -0.005 0.000 1.148 540 P CA 1.959 65.049 63.100 -0.018 0.000 0.822 540 P CB -0.085 31.609 31.700 -0.010 0.000 0.784 541 A N -0.709 122.139 122.820 0.046 0.000 1.873 541 A HA -0.152 4.187 4.320 0.032 0.000 0.215 541 A C 2.316 179.935 177.584 0.058 0.000 1.186 541 A CA 1.774 53.854 52.037 0.072 0.000 0.616 541 A CB -1.670 17.422 19.000 0.154 0.000 0.823 541 A HN 0.000 nan 8.150 nan 0.000 0.442 542 V N 0.167 120.129 119.914 0.079 0.000 2.255 542 V HA -0.365 3.774 4.120 0.032 0.000 0.247 542 V C 2.691 178.776 176.094 -0.015 0.000 1.051 542 V CA 2.394 64.749 62.300 0.092 0.000 1.018 542 V CB -1.057 30.843 31.823 0.128 0.000 0.641 542 V HN 0.637 nan 8.190 nan 0.000 0.445 543 Q N -0.318 119.403 119.800 -0.132 0.000 2.096 543 Q HA -0.287 4.072 4.340 0.032 0.000 0.204 543 Q C 2.414 178.304 176.000 -0.185 0.000 0.982 543 Q CA 1.961 57.563 55.803 -0.335 0.000 0.850 543 Q CB -0.268 28.201 28.738 -0.448 0.000 0.901 543 Q HN 0.591 nan 8.270 nan 0.000 0.422 544 K N 0.037 120.374 120.400 -0.105 0.000 2.148 544 K HA -0.107 4.232 4.320 0.032 0.000 0.204 544 K C 1.983 178.546 176.600 -0.062 0.000 1.050 544 K CA 1.178 57.420 56.287 -0.074 0.000 0.942 544 K CB -0.178 32.295 32.500 -0.046 0.000 0.724 544 K HN 0.251 nan 8.250 nan 0.000 0.446 545 G N 1.119 109.893 108.800 -0.043 0.000 2.422 545 G HA2 -0.170 3.809 3.960 0.032 0.000 0.218 545 G HA3 -0.170 3.809 3.960 0.032 0.000 0.218 545 G C 1.448 176.324 174.900 -0.039 0.000 1.140 545 G CA 0.484 45.562 45.100 -0.037 0.000 0.775 545 G HN 0.214 nan 8.290 nan 0.000 0.545 546 I N 1.142 121.689 120.570 -0.038 0.000 2.193 546 I HA -0.121 4.069 4.170 0.032 0.000 0.240 546 I C 2.899 178.959 176.117 -0.094 0.000 1.084 546 I CA 1.614 62.897 61.300 -0.029 0.000 1.365 546 I CB -0.245 37.765 38.000 0.016 0.000 1.064 546 I HN 0.429 nan 8.210 nan 0.000 0.410 547 E N 0.913 121.035 120.200 -0.131 0.000 2.338 547 E HA -0.260 4.110 4.350 0.032 0.000 0.197 547 E C 1.849 178.365 176.600 -0.140 0.000 1.007 547 E CA 1.069 57.356 56.400 -0.188 0.000 0.849 547 E CB -0.224 29.383 29.700 -0.155 0.000 0.774 547 E HN 0.546 nan 8.360 nan 0.000 0.506 548 E N 0.564 120.705 120.200 -0.099 0.000 2.086 548 E HA -0.041 4.328 4.350 0.032 0.000 0.190 548 E C 1.990 178.545 176.600 -0.075 0.000 0.975 548 E CA 0.779 57.131 56.400 -0.080 0.000 0.813 548 E CB -0.060 29.600 29.700 -0.066 0.000 0.768 548 E HN 0.379 nan 8.360 nan 0.000 0.457 549 A N 0.597 123.376 122.820 -0.068 0.000 2.119 549 A HA -0.067 4.272 4.320 0.032 0.000 0.217 549 A C 1.995 179.544 177.584 -0.058 0.000 1.153 549 A CA 0.753 52.759 52.037 -0.051 0.000 0.692 549 A CB -0.312 18.669 19.000 -0.031 0.000 0.799 549 A HN 0.252 nan 8.150 nan 0.000 0.458 550 M N -1.000 118.543 119.600 -0.095 0.000 2.492 550 M HA -0.105 4.394 4.480 0.032 0.000 0.262 550 M C 1.965 178.210 176.300 -0.091 0.000 1.090 550 M CA 0.788 56.021 55.300 -0.112 0.000 1.110 550 M CB -0.300 32.166 32.600 -0.224 0.000 1.407 550 M HN 0.498 nan 8.290 nan 0.000 0.470 551 Q N -0.349 119.398 119.800 -0.088 0.000 2.226 551 Q HA -0.034 4.325 4.340 0.032 0.000 0.204 551 Q C 0.548 176.510 176.000 -0.064 0.000 0.975 551 Q CA 0.745 56.501 55.803 -0.078 0.000 0.866 551 Q CB 0.176 28.866 28.738 -0.080 0.000 0.915 551 Q HN 0.176 nan 8.270 nan 0.000 0.440 552 S N 0.020 115.691 115.700 -0.047 0.000 2.746 552 S HA 0.478 4.967 4.470 0.032 0.000 0.273 552 S C -0.307 174.299 174.600 0.009 0.000 1.172 552 S CA -0.715 57.467 58.200 -0.030 0.000 1.116 552 S CB 0.792 63.962 63.200 -0.050 0.000 1.057 552 S HN 0.341 nan 8.310 nan 0.000 0.483 553 G N 4.285 113.116 108.800 0.051 0.000 2.664 553 G HA2 0.337 4.316 3.960 0.032 0.000 0.242 553 G HA3 0.337 4.316 3.960 0.032 0.000 0.242 553 G C -2.051 172.884 174.900 0.057 0.000 1.225 553 G CA -1.177 43.958 45.100 0.058 0.000 0.849 553 G HN 0.508 nan 8.290 nan 0.000 0.581 554 P HA 0.068 nan 4.420 nan 0.000 0.241 554 P C 1.719 179.043 177.300 0.040 0.000 1.191 554 P CA 0.333 63.455 63.100 0.037 0.000 0.771 554 P CB 0.242 31.960 31.700 0.030 0.000 0.929 555 L N -0.863 120.388 121.223 0.047 0.000 2.102 555 L HA 0.095 4.454 4.340 0.032 0.000 0.202 555 L C 1.872 178.766 176.870 0.039 0.000 1.076 555 L CA 1.449 56.307 54.840 0.030 0.000 0.761 555 L CB -0.325 41.740 42.059 0.010 0.000 0.921 555 L HN -0.004 nan 8.230 nan 0.000 0.444 556 I N -5.189 115.441 120.570 0.099 0.000 4.453 556 I HA 0.440 4.629 4.170 0.032 0.000 0.342 556 I C 0.839 177.161 176.117 0.342 0.000 1.341 556 I CA 0.199 61.600 61.300 0.168 0.000 1.217 556 I CB 0.843 38.881 38.000 0.064 0.000 1.545 556 I HN 0.168 nan 8.210 nan 0.000 0.557 557 G N 1.774 110.718 108.800 0.240 0.000 2.182 557 G HA2 -0.246 3.733 3.960 0.032 0.000 0.248 557 G HA3 -0.246 3.733 3.960 0.032 0.000 0.248 557 G C -0.418 174.516 174.900 0.056 0.000 1.042 557 G CA -0.049 45.127 45.100 0.126 0.000 0.775 557 G HN 0.321 nan 8.290 nan 0.000 0.501 558 F N 0.756 120.731 119.950 0.042 0.000 2.523 558 F HA 0.603 5.149 4.527 0.032 0.000 0.329 558 F C -1.613 174.205 175.800 0.029 0.000 1.061 558 F CA -2.665 55.372 58.000 0.061 0.000 0.967 558 F CB 1.617 40.693 39.000 0.128 0.000 1.218 558 F HN -0.135 nan 8.300 nan 0.000 0.480 559 P HA -0.036 nan 4.420 nan 0.000 0.260 559 P C -0.435 176.899 177.300 0.057 0.000 1.172 559 P CA 0.306 63.437 63.100 0.052 0.000 0.760 559 P CB 0.392 32.101 31.700 0.016 0.000 0.773 560 V N 4.878 124.798 119.914 0.010 0.000 2.775 560 V HA 0.200 4.339 4.120 0.032 0.000 0.299 560 V C 1.039 177.120 176.094 -0.021 0.000 1.062 560 V CA 0.228 62.532 62.300 0.007 0.000 1.063 560 V CB 1.259 33.076 31.823 -0.009 0.000 0.994 560 V HN 0.378 nan 8.190 nan 0.000 0.483 561 V N 1.620 121.538 119.914 0.007 0.000 3.165 561 V HA 0.454 4.594 4.120 0.032 0.000 0.309 561 V C -0.624 175.504 176.094 0.057 0.000 1.267 561 V CA -0.914 61.392 62.300 0.010 0.000 1.067 561 V CB 2.023 33.828 31.823 -0.030 0.000 1.082 561 V HN 0.847 nan 8.190 nan 0.000 0.451 562 D N 1.400 121.845 120.400 0.076 0.000 2.720 562 D HA -0.186 4.473 4.640 0.032 0.000 0.229 562 D C -0.324 176.046 176.300 0.116 0.000 1.198 562 D CA 1.390 55.446 54.000 0.093 0.000 0.639 562 D CB -0.865 39.971 40.800 0.060 0.000 1.003 562 D HN 0.639 nan 8.370 nan 0.000 0.411 563 I N -3.771 116.913 120.570 0.189 0.000 3.002 563 I HA 0.586 4.775 4.170 0.032 0.000 0.310 563 I C -0.191 176.062 176.117 0.227 0.000 1.087 563 I CA -1.213 60.204 61.300 0.196 0.000 1.017 563 I CB 2.595 40.720 38.000 0.207 0.000 1.226 563 I HN -0.191 nan 8.210 nan 0.000 0.443 564 K N 3.419 123.903 120.400 0.140 0.000 2.559 564 K HA 0.593 4.932 4.320 0.032 0.000 0.249 564 K C -1.794 174.852 176.600 0.076 0.000 0.958 564 K CA -0.512 55.803 56.287 0.045 0.000 0.901 564 K CB 1.871 34.366 32.500 -0.009 0.000 1.124 564 K HN 0.639 nan 8.250 nan 0.000 0.437 565 V N 2.800 122.784 119.914 0.118 0.000 2.644 565 V HA 0.410 4.549 4.120 0.032 0.000 0.295 565 V C -0.146 175.922 176.094 -0.043 0.000 1.053 565 V CA -0.375 62.030 62.300 0.175 0.000 0.987 565 V CB 1.773 33.875 31.823 0.464 0.000 1.006 565 V HN 0.821 nan 8.190 nan 0.000 0.472 566 T N 4.972 119.512 114.554 -0.023 0.000 3.066 566 T HA 0.321 4.690 4.350 0.032 0.000 0.318 566 T C -0.828 173.885 174.700 0.021 0.000 0.979 566 T CA -0.297 61.723 62.100 -0.133 0.000 1.025 566 T CB 0.960 69.781 68.868 -0.078 0.000 1.002 566 T HN 0.419 nan 8.240 nan 0.000 0.453 567 L N 5.612 126.774 121.223 -0.100 0.000 2.369 567 L HA 0.382 4.741 4.340 0.032 0.000 0.279 567 L C 0.194 177.102 176.870 0.064 0.000 1.108 567 L CA 0.182 55.048 54.840 0.044 0.000 0.852 567 L CB -0.139 41.982 42.059 0.104 0.000 1.169 567 L HN 0.781 nan 8.230 nan 0.000 0.452 568 Y N 1.561 121.851 120.300 -0.016 0.000 2.610 568 Y HA 0.598 5.167 4.550 0.032 0.000 0.254 568 Y C -0.202 175.699 175.900 0.002 0.000 1.110 568 Y CA -0.732 57.357 58.100 -0.017 0.000 1.238 568 Y CB 0.147 38.594 38.460 -0.022 0.000 1.322 568 Y HN 0.566 nan 8.280 nan 0.000 0.547 569 D N -0.925 119.140 120.400 -0.559 0.000 2.809 569 D HA 0.548 5.207 4.640 0.032 0.000 0.336 569 D C -0.408 175.685 176.300 -0.344 0.000 1.367 569 D CA 0.499 54.254 54.000 -0.409 0.000 0.815 569 D CB 1.295 41.793 40.800 -0.504 0.000 1.381 569 D HN 0.553 nan 8.370 nan 0.000 0.471 570 G N -0.636 108.002 108.800 -0.270 0.000 2.362 570 G HA2 0.567 4.546 3.960 0.032 0.000 0.288 570 G HA3 0.567 4.546 3.960 0.032 0.000 0.288 570 G C -1.383 173.521 174.900 0.005 0.000 1.305 570 G CA 0.164 45.040 45.100 -0.373 0.000 0.910 570 G HN 1.315 nan 8.290 nan 0.000 0.518 571 S N -1.542 114.318 115.700 0.268 0.000 2.656 571 S HA 0.932 5.421 4.470 0.032 0.000 0.273 571 S C -1.010 174.033 174.600 0.737 0.000 1.168 571 S CA -0.106 58.367 58.200 0.455 0.000 0.817 571 S CB 2.143 65.624 63.200 0.469 0.000 1.146 571 S HN 2.405 nan 8.310 nan 0.000 0.475 572 Y N -1.201 119.314 120.300 0.359 0.000 2.638 572 Y HA 0.796 5.365 4.550 0.032 0.000 0.335 572 Y C -1.249 174.509 175.900 -0.235 0.000 1.155 572 Y CA -1.120 57.120 58.100 0.234 0.000 1.046 572 Y CB 0.530 39.263 38.460 0.455 0.000 1.303 572 Y HN 1.003 nan 8.280 nan 0.000 0.460 573 H N 1.409 120.271 119.070 -0.347 0.000 2.472 573 H HA 0.415 4.990 4.556 0.032 0.000 0.338 573 H C 0.433 175.835 175.328 0.123 0.000 1.133 573 H CA -0.464 55.368 56.048 -0.360 0.000 1.216 573 H CB 1.905 31.411 29.762 -0.427 0.000 1.497 573 H HN 0.898 nan 8.280 nan 0.000 0.500 574 E N 2.481 122.631 120.200 -0.083 0.000 2.070 574 E HA -0.201 4.168 4.350 0.032 0.000 0.197 574 E C 1.607 178.137 176.600 -0.117 0.000 1.004 574 E CA 2.222 58.609 56.400 -0.023 0.000 0.805 574 E CB 0.214 29.849 29.700 -0.109 0.000 0.744 574 E HN 0.501 nan 8.360 nan 0.000 0.451 575 V N -1.435 118.207 119.914 -0.452 0.000 2.908 575 V HA 0.031 4.170 4.120 0.032 0.000 0.240 575 V C 1.361 177.403 176.094 -0.086 0.000 1.117 575 V CA 0.800 62.968 62.300 -0.221 0.000 1.133 575 V CB 0.145 31.843 31.823 -0.209 0.000 0.857 575 V HN -0.098 nan 8.190 nan 0.000 0.478 576 D N 1.786 122.140 120.400 -0.076 0.000 2.264 576 D HA 0.039 4.698 4.640 0.032 0.000 0.208 576 D C 1.298 177.721 176.300 0.206 0.000 0.966 576 D CA 0.901 55.017 54.000 0.194 0.000 0.864 576 D CB -0.136 40.921 40.800 0.428 0.000 0.933 576 D HN 0.517 nan 8.370 nan 0.000 0.499 577 S N -0.030 115.808 115.700 0.230 0.000 2.576 577 S HA 0.323 4.812 4.470 0.032 0.000 0.272 577 S C 0.525 175.163 174.600 0.063 0.000 1.352 577 S CA -0.267 58.054 58.200 0.203 0.000 1.021 577 S CB 0.934 64.367 63.200 0.388 0.000 0.887 577 S HN 0.340 nan 8.310 nan 0.000 0.542 578 S N 0.363 115.972 115.700 -0.152 0.000 2.595 578 S HA 0.341 4.830 4.470 0.032 0.000 0.270 578 S C 0.215 174.686 174.600 -0.215 0.000 1.145 578 S CA -0.965 57.157 58.200 -0.129 0.000 0.825 578 S CB 0.769 63.992 63.200 0.039 0.000 1.107 578 S HN 0.578 nan 8.310 nan 0.000 0.461 579 E N 0.440 120.646 120.200 0.010 0.000 2.070 579 E HA -0.224 4.145 4.350 0.032 0.000 0.197 579 E C 1.865 178.494 176.600 0.048 0.000 1.004 579 E CA 1.784 58.249 56.400 0.108 0.000 0.805 579 E CB -0.217 29.582 29.700 0.165 0.000 0.744 579 E HN 0.659 nan 8.360 nan 0.000 0.451 580 M N 0.690 120.294 119.600 0.007 0.000 2.073 580 M HA -0.238 4.261 4.480 0.032 0.000 0.258 580 M C 2.369 178.587 176.300 -0.136 0.000 1.070 580 M CA 2.031 57.295 55.300 -0.059 0.000 1.103 580 M CB -0.186 32.382 32.600 -0.052 0.000 1.321 580 M HN 0.148 nan 8.290 nan 0.000 0.405 581 A N -0.026 122.738 122.820 -0.094 0.000 1.917 581 A HA -0.219 4.120 4.320 0.032 0.000 0.219 581 A C 1.715 179.168 177.584 -0.219 0.000 1.182 581 A CA 1.882 53.852 52.037 -0.111 0.000 0.633 581 A CB -1.292 17.691 19.000 -0.028 0.000 0.819 581 A HN 0.632 nan 8.150 nan 0.000 0.448 582 F N -0.489 119.404 119.950 -0.095 0.000 2.661 582 F HA 0.068 4.614 4.527 0.032 0.000 0.298 582 F C 2.179 177.948 175.800 -0.052 0.000 1.137 582 F CA 1.274 59.242 58.000 -0.054 0.000 1.454 582 F CB 0.106 39.067 39.000 -0.065 0.000 1.103 582 F HN 0.189 nan 8.300 nan 0.000 0.577 583 K N 0.227 120.654 120.400 0.045 0.000 2.098 583 K HA -0.069 4.270 4.320 0.032 0.000 0.203 583 K C 1.984 178.536 176.600 -0.081 0.000 1.051 583 K CA 0.870 57.151 56.287 -0.009 0.000 0.957 583 K CB 0.061 32.536 32.500 -0.042 0.000 0.738 583 K HN 0.067 nan 8.250 nan 0.000 0.447 584 I N 1.698 122.146 120.570 -0.203 0.000 2.163 584 I HA -0.180 4.009 4.170 0.032 0.000 0.240 584 I C 2.564 178.598 176.117 -0.138 0.000 1.081 584 I CA 1.377 62.505 61.300 -0.286 0.000 1.353 584 I CB -1.674 35.883 38.000 -0.740 0.000 1.054 584 I HN 0.118 nan 8.210 nan 0.000 0.407 585 A N 0.906 123.668 122.820 -0.096 0.000 1.978 585 A HA -0.098 4.242 4.320 0.032 0.000 0.220 585 A C 2.462 180.074 177.584 0.048 0.000 1.170 585 A CA 1.887 53.923 52.037 -0.001 0.000 0.636 585 A CB -1.257 17.722 19.000 -0.034 0.000 0.810 585 A HN 0.472 nan 8.150 nan 0.000 0.448 586 G N -1.579 107.256 108.800 0.059 0.000 2.430 586 G HA2 -0.029 3.950 3.960 0.032 0.000 0.216 586 G HA3 -0.029 3.950 3.960 0.032 0.000 0.216 586 G C 1.824 176.753 174.900 0.048 0.000 1.146 586 G CA 1.156 46.307 45.100 0.085 0.000 0.793 586 G HN 0.495 nan 8.290 nan 0.000 0.537 587 S N 0.066 115.770 115.700 0.007 0.000 2.338 587 S HA -0.076 4.413 4.470 0.032 0.000 0.218 587 S C 2.512 177.117 174.600 0.007 0.000 1.032 587 S CA 1.425 59.619 58.200 -0.010 0.000 0.999 587 S CB -0.291 62.882 63.200 -0.046 0.000 0.905 587 S HN 0.347 nan 8.310 nan 0.000 0.439 588 M N 0.986 120.590 119.600 0.008 0.000 2.106 588 M HA -0.160 4.339 4.480 0.032 0.000 0.259 588 M C 2.366 178.692 176.300 0.044 0.000 1.068 588 M CA 1.657 56.972 55.300 0.025 0.000 1.100 588 M CB -0.567 32.054 32.600 0.035 0.000 1.351 588 M HN 0.469 nan 8.290 nan 0.000 0.404 589 A N 0.221 123.077 122.820 0.059 0.000 1.883 589 A HA -0.207 4.132 4.320 0.032 0.000 0.217 589 A C 2.082 179.715 177.584 0.080 0.000 1.186 589 A CA 1.835 53.919 52.037 0.080 0.000 0.624 589 A CB -0.845 18.216 19.000 0.101 0.000 0.822 589 A HN 0.433 nan 8.150 nan 0.000 0.444 590 I N -0.476 120.139 120.570 0.075 0.000 2.286 590 I HA -0.189 4.000 4.170 0.032 0.000 0.248 590 I C 2.110 178.259 176.117 0.054 0.000 1.115 590 I CA 1.474 62.818 61.300 0.074 0.000 1.392 590 I CB -0.150 37.885 38.000 0.059 0.000 1.065 590 I HN 0.111 nan 8.210 nan 0.000 0.418 591 K N 0.077 120.500 120.400 0.039 0.000 2.057 591 K HA -0.230 4.110 4.320 0.032 0.000 0.207 591 K C 2.062 178.685 176.600 0.038 0.000 1.049 591 K CA 1.602 57.908 56.287 0.032 0.000 0.931 591 K CB -0.462 32.052 32.500 0.023 0.000 0.714 591 K HN 0.512 nan 8.250 nan 0.000 0.440 592 E N 0.279 120.506 120.200 0.044 0.000 2.285 592 E HA -0.043 4.326 4.350 0.032 0.000 0.194 592 E C 1.766 178.398 176.600 0.052 0.000 0.997 592 E CA 0.535 56.962 56.400 0.045 0.000 0.845 592 E CB 0.119 29.847 29.700 0.047 0.000 0.782 592 E HN 0.245 nan 8.360 nan 0.000 0.491 593 A N 0.367 123.224 122.820 0.062 0.000 1.898 593 A HA -0.122 4.217 4.320 0.032 0.000 0.216 593 A C 2.295 179.915 177.584 0.059 0.000 1.181 593 A CA 1.259 53.338 52.037 0.070 0.000 0.620 593 A CB -0.482 18.571 19.000 0.088 0.000 0.819 593 A HN 0.208 nan 8.150 nan 0.000 0.442 594 V N -0.013 119.933 119.914 0.054 0.000 2.548 594 V HA -0.242 3.897 4.120 0.032 0.000 0.249 594 V C 2.525 178.642 176.094 0.039 0.000 1.055 594 V CA 1.952 64.280 62.300 0.047 0.000 1.065 594 V CB -0.810 31.040 31.823 0.043 0.000 0.681 594 V HN 0.619 nan 8.190 nan 0.000 0.462 595 Q N 0.009 119.831 119.800 0.037 0.000 2.123 595 Q HA -0.092 4.267 4.340 0.032 0.000 0.199 595 Q C 1.775 177.793 176.000 0.029 0.000 0.966 595 Q CA 0.953 56.775 55.803 0.030 0.000 0.845 595 Q CB -0.089 28.665 28.738 0.028 0.000 0.907 595 Q HN 0.552 nan 8.270 nan 0.000 0.439 596 K N 0.071 120.491 120.400 0.034 0.000 2.437 596 K HA 0.096 4.435 4.320 0.032 0.000 0.198 596 K C 0.842 177.461 176.600 0.033 0.000 1.024 596 K CA 0.170 56.477 56.287 0.032 0.000 1.148 596 K CB 0.639 33.161 32.500 0.036 0.000 0.860 596 K HN 0.095 nan 8.250 nan 0.000 0.515 597 G N 1.278 110.099 108.800 0.035 0.000 3.820 597 G HA2 -0.003 3.976 3.960 0.032 0.000 0.293 597 G HA3 -0.003 3.976 3.960 0.032 0.000 0.293 597 G C -0.661 174.257 174.900 0.030 0.000 1.152 597 G CA -0.419 44.702 45.100 0.034 0.000 0.921 597 G HN 0.167 nan 8.290 nan 0.000 0.544 598 D N 0.941 121.356 120.400 0.025 0.000 2.735 598 D HA -0.112 4.547 4.640 0.032 0.000 0.235 598 D C -1.910 174.404 176.300 0.023 0.000 1.175 598 D CA 0.698 54.710 54.000 0.021 0.000 0.683 598 D CB -0.410 40.402 40.800 0.019 0.000 1.008 598 D HN 0.352 nan 8.370 nan 0.000 0.416 599 P HA 0.128 nan 4.420 nan 0.000 0.270 599 P C -0.078 177.234 177.300 0.020 0.000 1.227 599 P CA -0.186 62.929 63.100 0.026 0.000 0.788 599 P CB 1.334 33.049 31.700 0.025 0.000 0.926 600 V N 2.605 122.533 119.914 0.024 0.000 2.817 600 V HA 0.352 4.491 4.120 0.032 0.000 0.303 600 V C -0.553 175.555 176.094 0.023 0.000 1.151 600 V CA -1.015 61.296 62.300 0.019 0.000 0.929 600 V CB 1.726 33.566 31.823 0.028 0.000 1.030 600 V HN 0.319 nan 8.190 nan 0.000 0.427 601 I N 6.558 127.127 120.570 -0.002 0.000 2.474 601 I HA 0.335 4.524 4.170 0.032 0.000 0.287 601 I C -0.290 175.869 176.117 0.069 0.000 1.048 601 I CA -0.205 61.092 61.300 -0.006 0.000 1.383 601 I CB 1.113 39.031 38.000 -0.136 0.000 1.412 601 I HN 0.438 nan 8.210 nan 0.000 0.531 602 L N 6.163 127.482 121.223 0.161 0.000 2.334 602 L HA 0.532 4.891 4.340 0.032 0.000 0.276 602 L C -0.165 176.921 176.870 0.359 0.000 1.014 602 L CA -0.587 54.406 54.840 0.255 0.000 0.815 602 L CB 1.702 43.956 42.059 0.325 0.000 1.268 602 L HN 0.660 nan 8.230 nan 0.000 0.428 603 E N 2.805 123.124 120.200 0.198 0.000 2.369 603 E HA 0.565 4.934 4.350 0.032 0.000 0.270 603 E C -2.895 173.433 176.600 -0.454 0.000 0.909 603 E CA -2.314 54.073 56.400 -0.021 0.000 0.775 603 E CB 2.587 32.324 29.700 0.061 0.000 1.270 603 E HN 0.185 nan 8.360 nan 0.000 0.445 604 P HA 0.179 nan 4.420 nan 0.000 0.281 604 P C -0.464 176.484 177.300 -0.586 0.000 1.252 604 P CA -0.300 62.343 63.100 -0.762 0.000 0.778 604 P CB 0.571 32.005 31.700 -0.443 0.000 0.895 605 I N 4.748 124.835 120.570 -0.805 0.000 2.359 605 I HA 0.286 4.475 4.170 0.032 0.000 0.284 605 I C 0.840 176.578 176.117 -0.633 0.000 1.018 605 I CA -0.785 60.078 61.300 -0.729 0.000 1.173 605 I CB 0.626 37.967 38.000 -1.097 0.000 1.326 605 I HN 0.234 nan 8.210 nan 0.000 0.462 606 M N 6.079 125.481 119.600 -0.329 0.000 2.255 606 M HA 0.352 4.851 4.480 0.032 0.000 0.336 606 M C 0.449 176.776 176.300 0.045 0.000 1.135 606 M CA -0.407 54.797 55.300 -0.160 0.000 1.145 606 M CB 0.598 33.123 32.600 -0.125 0.000 1.473 606 M HN 0.473 nan 8.290 nan 0.000 0.462 607 R N 0.831 121.427 120.500 0.160 0.000 2.239 607 R HA 0.655 5.014 4.340 0.032 0.000 0.332 607 R C -1.150 175.163 176.300 0.022 0.000 0.988 607 R CA -0.654 55.603 56.100 0.263 0.000 0.859 607 R CB 0.235 30.797 30.300 0.436 0.000 1.148 607 R HN 0.405 nan 8.270 nan 0.000 0.482 608 V N 1.911 121.791 119.914 -0.058 0.000 3.441 608 V HA 0.315 4.454 4.120 0.032 0.000 0.300 608 V C 0.359 176.398 176.094 -0.092 0.000 1.062 608 V CA -0.645 61.582 62.300 -0.122 0.000 1.064 608 V CB 1.292 33.031 31.823 -0.141 0.000 1.197 608 V HN 0.796 nan 8.190 nan 0.000 0.451 609 E N 0.543 120.712 120.200 -0.051 0.000 2.448 609 E HA 0.336 4.705 4.350 0.032 0.000 0.288 609 E C -1.881 174.771 176.600 0.087 0.000 0.936 609 E CA -0.195 56.203 56.400 -0.002 0.000 0.809 609 E CB 2.051 31.734 29.700 -0.029 0.000 1.408 609 E HN 0.376 nan 8.360 nan 0.000 0.393 610 V N 2.150 122.120 119.914 0.094 0.000 2.384 610 V HA 0.396 4.535 4.120 0.032 0.000 0.287 610 V C 0.346 176.501 176.094 0.101 0.000 1.020 610 V CA -0.681 61.709 62.300 0.150 0.000 0.850 610 V CB 1.466 33.383 31.823 0.157 0.000 0.987 610 V HN 0.636 nan 8.190 nan 0.000 0.436 611 T N 0.536 115.153 114.554 0.105 0.000 2.801 611 T HA 0.533 4.902 4.350 0.032 0.000 0.306 611 T C -0.179 174.563 174.700 0.069 0.000 1.020 611 T CA -0.510 61.637 62.100 0.079 0.000 0.948 611 T CB 1.091 70.006 68.868 0.077 0.000 0.962 611 T HN 0.657 nan 8.240 nan 0.000 0.465 612 T N 4.398 118.992 114.554 0.066 0.000 2.886 612 T HA 0.549 4.918 4.350 0.032 0.000 0.292 612 T C -2.882 171.885 174.700 0.112 0.000 1.012 612 T CA -2.241 59.895 62.100 0.060 0.000 0.982 612 T CB 1.407 70.303 68.868 0.046 0.000 1.018 612 T HN 0.391 nan 8.240 nan 0.000 0.451 613 P HA 0.064 nan 4.420 nan 0.000 0.265 613 P C 0.576 177.982 177.300 0.178 0.000 1.193 613 P CA 0.217 63.415 63.100 0.164 0.000 0.765 613 P CB 0.541 32.361 31.700 0.199 0.000 0.823 614 E N 2.279 122.537 120.200 0.097 0.000 2.444 614 E HA -0.243 4.126 4.350 0.032 0.000 0.205 614 E C 0.949 177.567 176.600 0.031 0.000 1.054 614 E CA 1.145 57.582 56.400 0.063 0.000 0.873 614 E CB -0.008 29.711 29.700 0.032 0.000 0.793 614 E HN 0.502 nan 8.360 nan 0.000 0.549 615 E N -1.099 119.107 120.200 0.010 0.000 2.268 615 E HA -0.169 4.200 4.350 0.032 0.000 0.195 615 E C 0.593 176.981 176.600 -0.354 0.000 0.995 615 E CA 0.824 57.104 56.400 -0.199 0.000 0.836 615 E CB 0.087 29.593 29.700 -0.324 0.000 0.763 615 E HN 0.497 nan 8.360 nan 0.000 0.491 616 Y N -1.185 119.114 120.300 -0.001 0.000 2.500 616 Y HA 0.204 4.761 4.550 0.011 0.000 0.246 616 Y C 1.568 177.468 175.900 0.000 0.000 1.146 616 Y CA -0.517 57.581 58.100 -0.003 0.000 1.230 616 Y CB 0.107 38.564 38.460 -0.006 0.000 1.214 616 Y HN -0.054 nan 8.280 nan 0.000 0.526 617 M N 1.177 120.853 119.600 0.128 0.000 4.029 617 M HA -0.295 4.205 4.480 0.032 0.000 0.292 617 M C 2.371 178.709 176.300 0.063 0.000 1.018 617 M CA 2.664 58.011 55.300 0.079 0.000 1.040 617 M CB -1.029 31.596 32.600 0.042 0.000 1.213 617 M HN 0.371 nan 8.290 nan 0.000 0.652 618 G N -1.096 107.728 108.800 0.039 0.000 2.501 618 G HA2 -0.242 3.737 3.960 0.032 0.000 0.220 618 G HA3 -0.242 3.737 3.960 0.032 0.000 0.220 618 G C 1.257 176.181 174.900 0.039 0.000 1.114 618 G CA 1.168 46.285 45.100 0.029 0.000 0.757 618 G HN 0.711 nan 8.290 nan 0.000 0.559 619 D N 0.239 120.676 120.400 0.062 0.000 2.110 619 D HA -0.083 4.576 4.640 0.032 0.000 0.202 619 D C 2.670 179.007 176.300 0.062 0.000 0.975 619 D CA 0.896 54.938 54.000 0.069 0.000 0.839 619 D CB -0.007 40.864 40.800 0.118 0.000 0.996 619 D HN 0.187 nan 8.370 nan 0.000 0.464 620 V N 2.612 122.570 119.914 0.073 0.000 2.307 620 V HA -0.195 3.944 4.120 0.032 0.000 0.245 620 V C 2.556 178.685 176.094 0.057 0.000 1.045 620 V CA 1.587 63.922 62.300 0.059 0.000 1.024 620 V CB -0.781 31.079 31.823 0.061 0.000 0.651 620 V HN 0.381 nan 8.190 nan 0.000 0.449 621 I N -0.707 119.891 120.570 0.047 0.000 3.369 621 I HA 0.107 4.296 4.170 0.032 0.000 0.288 621 I C 1.675 177.806 176.117 0.023 0.000 1.321 621 I CA 1.221 62.538 61.300 0.029 0.000 1.358 621 I CB -0.812 37.200 38.000 0.020 0.000 1.038 621 I HN 0.216 nan 8.210 nan 0.000 0.516 622 G N 1.075 109.893 108.800 0.030 0.000 2.747 622 G HA2 -0.096 3.883 3.960 0.032 0.000 0.202 622 G HA3 -0.096 3.883 3.960 0.032 0.000 0.202 622 G C 1.049 175.965 174.900 0.026 0.000 1.090 622 G CA 0.627 45.741 45.100 0.023 0.000 0.779 622 G HN 0.444 nan 8.290 nan 0.000 0.535 623 D N 0.663 121.085 120.400 0.037 0.000 2.149 623 D HA -0.030 4.629 4.640 0.032 0.000 0.201 623 D C 2.420 178.752 176.300 0.052 0.000 0.972 623 D CA 0.575 54.601 54.000 0.044 0.000 0.835 623 D CB -0.107 40.723 40.800 0.050 0.000 0.966 623 D HN 0.281 nan 8.370 nan 0.000 0.476 624 L N 0.354 121.608 121.223 0.051 0.000 1.970 624 L HA -0.181 4.178 4.340 0.032 0.000 0.212 624 L C 2.251 179.119 176.870 -0.003 0.000 1.071 624 L CA 1.223 56.070 54.840 0.011 0.000 0.751 624 L CB -0.816 41.234 42.059 -0.014 0.000 0.889 624 L HN 0.145 nan 8.230 nan 0.000 0.432 625 N N 0.323 119.025 118.700 0.003 0.000 2.334 625 N HA -0.178 4.581 4.740 0.032 0.000 0.187 625 N C 1.626 177.139 175.510 0.005 0.000 1.016 625 N CA 1.477 54.528 53.050 0.002 0.000 0.879 625 N CB -0.177 38.313 38.487 0.005 0.000 0.965 625 N HN 0.377 nan 8.380 nan 0.000 0.438 626 A N 0.490 123.316 122.820 0.010 0.000 2.206 626 A HA 0.044 4.383 4.320 0.032 0.000 0.211 626 A C 1.686 179.275 177.584 0.009 0.000 1.158 626 A CA 0.454 52.498 52.037 0.012 0.000 0.761 626 A CB 0.048 19.059 19.000 0.018 0.000 0.801 626 A HN 0.187 nan 8.150 nan 0.000 0.473 627 R N -1.237 119.263 120.500 -0.001 0.000 2.586 627 R HA 0.326 4.685 4.340 0.032 0.000 0.336 627 R C 0.040 176.323 176.300 -0.028 0.000 1.060 627 R CA -0.276 55.814 56.100 -0.016 0.000 1.079 627 R CB 0.177 30.456 30.300 -0.035 0.000 1.317 627 R HN 0.401 nan 8.270 nan 0.000 0.568 628 R N -0.939 119.553 120.500 -0.014 0.000 3.951 628 R HA -0.148 4.211 4.340 0.032 0.000 0.352 628 R C 0.653 176.948 176.300 -0.008 0.000 1.178 628 R CA 0.520 56.614 56.100 -0.009 0.000 0.949 628 R CB -1.960 28.332 30.300 -0.013 0.000 1.452 628 R HN 0.471 nan 8.270 nan 0.000 0.540 629 G N 0.493 109.282 108.800 -0.017 0.000 2.583 629 G HA2 0.185 4.164 3.960 0.032 0.000 0.275 629 G HA3 0.185 4.164 3.960 0.032 0.000 0.275 629 G C -0.273 174.637 174.900 0.017 0.000 1.342 629 G CA -0.018 45.076 45.100 -0.011 0.000 1.030 629 G HN 0.179 nan 8.290 nan 0.000 0.520 630 Q N -0.505 119.307 119.800 0.020 0.000 2.759 630 Q HA 0.171 4.530 4.340 0.032 0.000 0.225 630 Q C -0.791 175.178 176.000 -0.053 0.000 0.823 630 Q CA -0.800 55.014 55.803 0.018 0.000 0.828 630 Q CB 0.805 29.600 28.738 0.096 0.000 1.425 630 Q HN 0.392 nan 8.270 nan 0.000 0.449 631 I N 5.170 125.708 120.570 -0.055 0.000 2.741 631 I HA -0.112 4.077 4.170 0.032 0.000 0.288 631 I C 1.180 177.231 176.117 -0.110 0.000 1.192 631 I CA 0.671 61.922 61.300 -0.082 0.000 1.426 631 I CB -0.056 37.916 38.000 -0.046 0.000 1.367 631 I HN 0.818 nan 8.210 nan 0.000 0.563 632 L N 5.194 126.316 121.223 -0.167 0.000 2.269 632 L HA 0.346 4.705 4.340 0.032 0.000 0.200 632 L C 1.217 178.024 176.870 -0.105 0.000 1.069 632 L CA 0.627 55.360 54.840 -0.179 0.000 0.804 632 L CB -0.202 41.675 42.059 -0.304 0.000 0.987 632 L HN 0.827 nan 8.230 nan 0.000 0.468 633 G N -1.220 107.526 108.800 -0.089 0.000 2.570 633 G HA2 0.633 4.613 3.960 0.032 0.000 0.310 633 G HA3 0.633 4.613 3.960 0.032 0.000 0.310 633 G C -1.331 173.546 174.900 -0.037 0.000 1.266 633 G CA -0.556 44.512 45.100 -0.053 0.000 0.825 633 G HN -0.128 nan 8.290 nan 0.000 0.483 634 M N -0.757 118.830 119.600 -0.022 0.000 3.213 634 M HA 0.643 5.142 4.480 0.032 0.000 0.278 634 M C -1.239 175.059 176.300 -0.004 0.000 1.332 634 M CA -0.727 54.568 55.300 -0.009 0.000 0.810 634 M CB 2.972 35.570 32.600 -0.003 0.000 1.676 634 M HN 0.956 nan 8.290 nan 0.000 0.463 635 E N -1.002 119.201 120.200 0.005 0.000 2.360 635 E HA 0.363 4.732 4.350 0.032 0.000 0.273 635 E C -3.214 173.395 176.600 0.014 0.000 1.225 635 E CA -1.319 55.085 56.400 0.007 0.000 0.923 635 E CB 1.186 30.888 29.700 0.003 0.000 1.337 635 E HN 0.322 nan 8.360 nan 0.000 0.405 636 P HA 0.359 nan 4.420 nan 0.000 0.302 636 P C -0.528 176.787 177.300 0.026 0.000 1.307 636 P CA -0.389 62.725 63.100 0.022 0.000 0.754 636 P CB 0.474 32.186 31.700 0.020 0.000 1.298 637 R N -1.362 119.159 120.500 0.035 0.000 2.233 637 R HA 0.249 4.608 4.340 0.032 0.000 0.145 637 R C 0.544 176.882 176.300 0.063 0.000 0.958 637 R CA 0.680 56.805 56.100 0.041 0.000 0.709 637 R CB -0.878 29.447 30.300 0.041 0.000 1.248 637 R HN 1.034 nan 8.270 nan 0.000 0.474 638 G N 1.671 110.509 108.800 0.063 0.000 2.554 638 G HA2 -0.369 3.610 3.960 0.032 0.000 0.253 638 G HA3 -0.369 3.610 3.960 0.032 0.000 0.253 638 G C 0.363 175.304 174.900 0.068 0.000 1.172 638 G CA 0.221 45.370 45.100 0.082 0.000 0.950 638 G HN 0.324 nan 8.290 nan 0.000 0.557 639 N N 2.210 120.954 118.700 0.073 0.000 2.336 639 N HA 0.452 5.211 4.740 0.032 0.000 0.189 639 N C 0.744 176.290 175.510 0.060 0.000 1.113 639 N CA 1.124 54.207 53.050 0.055 0.000 0.858 639 N CB 0.523 39.036 38.487 0.042 0.000 0.970 639 N HN 1.083 nan 8.380 nan 0.000 0.471 640 A N 0.294 123.156 122.820 0.069 0.000 2.322 640 A HA 0.578 4.917 4.320 0.032 0.000 0.327 640 A C -0.309 177.311 177.584 0.060 0.000 1.134 640 A CA -0.533 51.547 52.037 0.072 0.000 0.831 640 A CB 1.595 20.644 19.000 0.081 0.000 1.288 640 A HN -0.091 nan 8.150 nan 0.000 0.472 641 Q N 0.323 120.159 119.800 0.061 0.000 2.312 641 Q HA 0.467 4.826 4.340 0.032 0.000 0.263 641 Q C -1.207 174.822 176.000 0.048 0.000 0.995 641 Q CA -0.535 55.297 55.803 0.048 0.000 0.853 641 Q CB 2.026 30.791 28.738 0.046 0.000 1.300 641 Q HN 0.432 nan 8.270 nan 0.000 0.448 642 V N 4.568 124.504 119.914 0.036 0.000 2.304 642 V HA 0.250 4.389 4.120 0.032 0.000 0.269 642 V C 0.158 176.265 176.094 0.022 0.000 1.036 642 V CA -0.470 61.850 62.300 0.034 0.000 0.840 642 V CB 0.580 32.419 31.823 0.027 0.000 1.036 642 V HN 0.566 nan 8.190 nan 0.000 0.466 643 I N 6.224 126.810 120.570 0.026 0.000 2.396 643 I HA 0.539 4.729 4.170 0.032 0.000 0.292 643 I C 0.436 176.547 176.117 -0.010 0.000 0.999 643 I CA -0.137 61.167 61.300 0.007 0.000 1.310 643 I CB 1.571 39.582 38.000 0.018 0.000 1.404 643 I HN 0.720 nan 8.210 nan 0.000 0.496 644 R N 4.751 125.225 120.500 -0.045 0.000 2.604 644 R HA 0.931 5.290 4.340 0.032 0.000 0.281 644 R C -1.541 174.668 176.300 -0.152 0.000 1.020 644 R CA -0.826 55.226 56.100 -0.080 0.000 0.899 644 R CB 2.263 32.524 30.300 -0.066 0.000 1.205 644 R HN 0.618 nan 8.270 nan 0.000 0.450 645 A N 2.241 124.951 122.820 -0.183 0.000 2.568 645 A HA 0.709 5.048 4.320 0.032 0.000 0.291 645 A C -1.826 175.631 177.584 -0.212 0.000 1.159 645 A CA -0.856 51.027 52.037 -0.257 0.000 0.679 645 A CB 1.235 20.152 19.000 -0.138 0.000 1.285 645 A HN 0.479 nan 8.150 nan 0.000 0.428 646 F N 0.984 120.907 119.950 -0.045 0.000 2.334 646 F HA 0.544 5.094 4.527 0.038 0.000 0.367 646 F C 0.013 175.750 175.800 -0.106 0.000 1.115 646 F CA -0.888 57.076 58.000 -0.061 0.000 1.116 646 F CB 1.459 40.458 39.000 -0.002 0.000 1.230 646 F HN 0.235 nan 8.300 nan 0.000 0.484 647 V N 5.266 125.199 119.914 0.031 0.000 2.495 647 V HA 0.439 4.578 4.120 0.032 0.000 0.298 647 V C -2.322 173.683 176.094 -0.150 0.000 1.031 647 V CA -2.522 59.727 62.300 -0.086 0.000 0.871 647 V CB 2.038 33.753 31.823 -0.181 0.000 0.988 647 V HN 0.421 nan 8.190 nan 0.000 0.432 648 P HA 0.073 nan 4.420 nan 0.000 0.267 648 P C 0.700 177.848 177.300 -0.254 0.000 1.205 648 P CA -0.151 62.827 63.100 -0.204 0.000 0.765 648 P CB 0.691 32.306 31.700 -0.141 0.000 0.828 649 L N 4.874 125.910 121.223 -0.312 0.000 2.189 649 L HA -0.224 4.135 4.340 0.032 0.000 0.214 649 L C 2.017 178.542 176.870 -0.576 0.000 1.097 649 L CA 2.161 56.763 54.840 -0.398 0.000 0.764 649 L CB -1.276 40.560 42.059 -0.371 0.000 0.900 649 L HN 0.412 nan 8.230 nan 0.000 0.436 650 A N -1.111 121.459 122.820 -0.417 0.000 1.969 650 A HA -0.128 4.211 4.320 0.032 0.000 0.218 650 A C 2.030 179.486 177.584 -0.212 0.000 1.169 650 A CA 1.495 53.340 52.037 -0.320 0.000 0.635 650 A CB -0.400 18.569 19.000 -0.052 0.000 0.810 650 A HN 0.527 nan 8.150 nan 0.000 0.445 651 E N -0.662 119.430 120.200 -0.179 0.000 2.435 651 E HA 0.039 4.408 4.350 0.032 0.000 0.195 651 E C 1.230 177.762 176.600 -0.114 0.000 1.029 651 E CA 0.336 56.678 56.400 -0.097 0.000 0.865 651 E CB -0.084 29.565 29.700 -0.085 0.000 0.833 651 E HN 0.526 nan 8.360 nan 0.000 0.510 652 M N -0.017 119.444 119.600 -0.231 0.000 2.495 652 M HA 0.119 4.619 4.480 0.032 0.000 0.237 652 M C -0.060 176.225 176.300 -0.025 0.000 1.131 652 M CA -0.052 55.132 55.300 -0.194 0.000 1.032 652 M CB -0.332 32.103 32.600 -0.275 0.000 1.513 652 M HN -0.135 nan 8.290 nan 0.000 0.488 653 F N 1.788 121.755 119.950 0.029 0.000 2.571 653 F HA 0.330 4.876 4.527 0.032 0.000 0.384 653 F C 1.682 177.519 175.800 0.062 0.000 1.058 653 F CA 0.776 58.806 58.000 0.050 0.000 1.200 653 F CB -0.465 38.557 39.000 0.037 0.000 1.077 653 F HN 0.538 nan 8.300 nan 0.000 0.558 654 G N 3.139 112.119 108.800 0.300 0.000 2.160 654 G HA2 -0.404 3.575 3.960 0.032 0.000 0.251 654 G HA3 -0.404 3.575 3.960 0.032 0.000 0.251 654 G C 0.854 175.822 174.900 0.114 0.000 1.008 654 G CA 0.365 45.567 45.100 0.170 0.000 0.724 654 G HN 0.746 nan 8.290 nan 0.000 0.514 655 Y N 0.589 120.860 120.300 -0.048 0.000 2.274 655 Y HA 0.110 4.676 4.550 0.027 0.000 0.290 655 Y C 2.666 178.401 175.900 -0.276 0.000 1.145 655 Y CA 2.184 60.139 58.100 -0.242 0.000 1.203 655 Y CB -0.355 37.808 38.460 -0.495 0.000 0.984 655 Y HN 0.491 nan 8.280 nan 0.000 0.533 656 A N -0.844 121.934 122.820 -0.070 0.000 1.858 656 A HA -0.176 4.163 4.320 0.032 0.000 0.216 656 A C 1.885 179.411 177.584 -0.095 0.000 1.190 656 A CA 2.010 54.051 52.037 0.007 0.000 0.617 656 A CB -1.294 17.854 19.000 0.246 0.000 0.827 656 A HN 0.353 nan 8.150 nan 0.000 0.443 657 T N -0.163 114.362 114.554 -0.047 0.000 3.792 657 T HA 0.282 4.651 4.350 0.032 0.000 0.233 657 T C -0.162 174.478 174.700 -0.101 0.000 0.860 657 T CA 1.065 63.133 62.100 -0.053 0.000 0.915 657 T CB -0.307 68.554 68.868 -0.011 0.000 1.216 657 T HN 0.540 nan 8.240 nan 0.000 0.664 658 D N -0.711 119.565 120.400 -0.206 0.000 2.001 658 D HA 0.128 4.787 4.640 0.032 0.000 0.337 658 D C 1.366 177.452 176.300 -0.357 0.000 1.148 658 D CA -0.328 53.522 54.000 -0.249 0.000 1.057 658 D CB -0.089 40.546 40.800 -0.275 0.000 1.884 658 D HN 0.167 nan 8.370 nan 0.000 0.529 659 L N 1.255 122.133 121.223 -0.575 0.000 2.275 659 L HA 0.131 4.490 4.340 0.032 0.000 0.215 659 L C 1.775 178.458 176.870 -0.312 0.000 1.119 659 L CA 1.616 56.121 54.840 -0.558 0.000 0.790 659 L CB -0.117 41.503 42.059 -0.732 0.000 0.919 659 L HN -0.069 nan 8.230 nan 0.000 0.443 660 R N -1.214 119.149 120.500 -0.227 0.000 2.057 660 R HA 0.048 4.407 4.340 0.032 0.000 0.229 660 R C 1.587 177.804 176.300 -0.139 0.000 1.136 660 R CA 1.272 57.283 56.100 -0.148 0.000 0.952 660 R CB -0.528 29.724 30.300 -0.080 0.000 0.848 660 R HN 0.235 nan 8.270 nan 0.000 0.430 661 S N 0.955 116.585 115.700 -0.117 0.000 3.048 661 S HA 0.081 4.570 4.470 0.032 0.000 0.254 661 S C 0.338 174.890 174.600 -0.080 0.000 1.084 661 S CA 0.655 58.808 58.200 -0.078 0.000 1.195 661 S CB -0.088 63.077 63.200 -0.058 0.000 0.870 661 S HN 0.252 nan 8.310 nan 0.000 0.483 662 K N -0.737 119.588 120.400 -0.125 0.000 2.612 662 K HA 0.090 4.429 4.320 0.032 0.000 0.177 662 K C -0.128 176.326 176.600 -0.244 0.000 1.333 662 K CA 0.122 56.352 56.287 -0.095 0.000 1.120 662 K CB 1.024 33.462 32.500 -0.104 0.000 1.121 662 K HN 0.125 nan 8.250 nan 0.000 0.556 663 T N 0.130 114.413 114.554 -0.453 0.000 3.515 663 T HA 0.013 4.382 4.350 0.032 0.000 0.306 663 T C -0.199 174.114 174.700 -0.646 0.000 0.881 663 T CA -0.227 61.206 62.100 -1.112 0.000 0.930 663 T CB 0.552 68.974 68.868 -0.743 0.000 1.206 663 T HN 0.014 nan 8.240 nan 0.000 0.662 664 Q N 0.214 119.864 119.800 -0.251 0.000 2.487 664 Q HA -0.233 4.126 4.340 0.032 0.000 0.279 664 Q C 1.222 177.178 176.000 -0.074 0.000 1.228 664 Q CA 1.136 56.890 55.803 -0.080 0.000 0.873 664 Q CB -2.135 26.618 28.738 0.025 0.000 1.260 664 Q HN 1.052 nan 8.270 nan 0.000 0.471 665 G N -0.249 108.493 108.800 -0.098 0.000 2.189 665 G HA2 -0.400 3.579 3.960 0.032 0.000 0.267 665 G HA3 -0.400 3.579 3.960 0.032 0.000 0.267 665 G C 0.778 175.662 174.900 -0.026 0.000 0.975 665 G CA 0.723 45.801 45.100 -0.037 0.000 0.644 665 G HN 0.466 nan 8.290 nan 0.000 0.537 666 R N 0.719 121.167 120.500 -0.087 0.000 2.310 666 R HA 0.287 4.646 4.340 0.032 0.000 0.202 666 R C 1.632 177.896 176.300 -0.060 0.000 0.933 666 R CA 0.375 56.445 56.100 -0.050 0.000 1.054 666 R CB 0.252 30.521 30.300 -0.051 0.000 0.985 666 R HN 0.395 nan 8.270 nan 0.000 0.489 667 G N 0.141 108.878 108.800 -0.104 0.000 2.476 667 G HA2 0.312 4.291 3.960 0.032 0.000 0.286 667 G HA3 0.312 4.291 3.960 0.032 0.000 0.286 667 G C -0.841 174.084 174.900 0.041 0.000 1.177 667 G CA -0.180 44.880 45.100 -0.066 0.000 0.870 667 G HN 0.074 nan 8.290 nan 0.000 0.528 668 S N -0.203 115.564 115.700 0.111 0.000 2.533 668 S HA 0.771 5.260 4.470 0.032 0.000 0.271 668 S C -1.278 173.505 174.600 0.305 0.000 1.143 668 S CA -0.793 57.520 58.200 0.189 0.000 0.891 668 S CB 1.044 64.313 63.200 0.115 0.000 1.105 668 S HN 1.415 nan 8.310 nan 0.000 0.468 669 F N 2.207 122.182 119.950 0.042 0.000 2.668 669 F HA 0.860 5.403 4.527 0.027 0.000 0.309 669 F C -1.430 174.351 175.800 -0.032 0.000 1.117 669 F CA -0.938 57.079 58.000 0.028 0.000 0.951 669 F CB 1.098 40.170 39.000 0.119 0.000 1.323 669 F HN 0.571 nan 8.300 nan 0.000 0.451 670 V N 1.329 121.074 119.914 -0.282 0.000 2.888 670 V HA 0.861 5.000 4.120 0.032 0.000 0.309 670 V C -0.895 174.884 176.094 -0.526 0.000 1.114 670 V CA -0.866 61.145 62.300 -0.482 0.000 0.940 670 V CB 1.631 33.256 31.823 -0.330 0.000 1.021 670 V HN 1.407 nan 8.190 nan 0.000 0.426 671 M N 3.216 122.442 119.600 -0.624 0.000 2.470 671 M HA 0.933 5.432 4.480 0.032 0.000 0.285 671 M C -2.206 173.730 176.300 -0.606 0.000 1.213 671 M CA -0.366 54.537 55.300 -0.662 0.000 0.901 671 M CB 2.731 35.208 32.600 -0.206 0.000 1.718 671 M HN 0.762 nan 8.290 nan 0.000 0.469 672 F N 0.414 120.380 119.950 0.027 0.000 2.596 672 F HA 0.619 5.164 4.527 0.031 0.000 0.311 672 F C -0.802 175.045 175.800 0.077 0.000 1.116 672 F CA -1.547 56.488 58.000 0.058 0.000 0.957 672 F CB 0.413 39.446 39.000 0.055 0.000 1.250 672 F HN 0.709 nan 8.300 nan 0.000 0.444 673 F N 3.280 123.336 119.950 0.175 0.000 2.637 673 F HA 0.001 4.547 4.527 0.033 0.000 0.372 673 F C 0.970 176.834 175.800 0.106 0.000 1.107 673 F CA 1.114 59.154 58.000 0.068 0.000 1.325 673 F CB 0.469 39.493 39.000 0.041 0.000 1.016 673 F HN 0.814 nan 8.300 nan 0.000 0.593 674 D N 2.113 121.921 120.400 -0.987 0.000 2.932 674 D HA 0.011 4.670 4.640 0.032 0.000 0.294 674 D C -0.302 175.576 176.300 -0.703 0.000 1.119 674 D CA 0.610 54.288 54.000 -0.536 0.000 0.980 674 D CB 0.401 41.087 40.800 -0.191 0.000 1.361 674 D HN 0.739 nan 8.370 nan 0.000 0.466 675 H N -2.398 115.959 119.070 -1.188 0.000 2.917 675 H HA 0.252 4.827 4.556 0.031 0.000 0.299 675 H C -1.861 173.255 175.328 -0.353 0.000 1.418 675 H CA -0.666 55.065 56.048 -0.529 0.000 1.138 675 H CB 0.170 29.761 29.762 -0.286 0.000 1.830 675 H HN -0.108 nan 8.280 nan 0.000 0.514 676 Y N 0.418 120.735 120.300 0.027 0.000 2.420 676 Y HA 0.471 5.041 4.550 0.033 0.000 0.334 676 Y C 0.309 176.244 175.900 0.058 0.000 1.094 676 Y CA -0.193 57.927 58.100 0.032 0.000 1.126 676 Y CB 2.172 40.725 38.460 0.156 0.000 1.217 676 Y HN 0.632 nan 8.280 nan 0.000 0.462 677 Q N 1.801 121.665 119.800 0.106 0.000 2.377 677 Q HA 0.270 4.629 4.340 0.032 0.000 0.279 677 Q C -1.499 174.556 176.000 0.091 0.000 1.049 677 Q CA -1.059 54.808 55.803 0.107 0.000 0.825 677 Q CB 1.756 30.525 28.738 0.053 0.000 1.401 677 Q HN 0.695 nan 8.270 nan 0.000 0.404 678 E N 1.764 122.014 120.200 0.084 0.000 2.366 678 E HA 0.071 4.440 4.350 0.032 0.000 0.266 678 E C -0.096 176.530 176.600 0.042 0.000 1.015 678 E CA -0.171 56.269 56.400 0.068 0.000 0.906 678 E CB 1.086 30.818 29.700 0.054 0.000 0.979 678 E HN 0.324 nan 8.360 nan 0.000 0.443 679 V N 4.316 124.253 119.914 0.039 0.000 2.843 679 V HA 0.053 4.192 4.120 0.032 0.000 0.305 679 V C -2.033 174.066 176.094 0.009 0.000 1.065 679 V CA -1.263 61.049 62.300 0.021 0.000 1.116 679 V CB 0.679 32.509 31.823 0.013 0.000 0.968 679 V HN 0.640 nan 8.190 nan 0.000 0.487 680 P HA 0.191 nan 4.420 nan 0.000 0.271 680 P C 0.407 177.706 177.300 -0.002 0.000 1.216 680 P CA -0.142 62.961 63.100 0.004 0.000 0.771 680 P CB 0.391 32.093 31.700 0.005 0.000 0.864 681 K N 1.582 121.982 120.400 -0.000 0.000 2.163 681 K HA -0.324 4.016 4.320 0.032 0.000 0.210 681 K C 1.855 178.451 176.600 -0.008 0.000 1.048 681 K CA 1.769 58.054 56.287 -0.004 0.000 0.928 681 K CB -0.147 32.353 32.500 0.000 0.000 0.716 681 K HN 0.438 nan 8.250 nan 0.000 0.459 682 Q N 0.994 120.791 119.800 -0.004 0.000 2.020 682 Q HA -0.133 4.226 4.340 0.032 0.000 0.202 682 Q C 1.964 177.957 176.000 -0.010 0.000 0.982 682 Q CA 1.834 57.635 55.803 -0.005 0.000 0.838 682 Q CB -0.255 28.483 28.738 -0.000 0.000 0.899 682 Q HN 0.165 nan 8.270 nan 0.000 0.423 683 V N 0.926 120.833 119.914 -0.011 0.000 2.407 683 V HA -0.279 3.860 4.120 0.032 0.000 0.248 683 V C 2.447 178.515 176.094 -0.044 0.000 1.055 683 V CA 2.181 64.470 62.300 -0.018 0.000 1.049 683 V CB -0.917 30.902 31.823 -0.008 0.000 0.662 683 V HN 0.496 nan 8.190 nan 0.000 0.455 684 Q N 0.476 120.248 119.800 -0.046 0.000 1.967 684 Q HA -0.258 4.101 4.340 0.032 0.000 0.202 684 Q C 2.322 178.284 176.000 -0.062 0.000 0.985 684 Q CA 2.228 57.988 55.803 -0.071 0.000 0.839 684 Q CB -0.231 28.477 28.738 -0.050 0.000 0.906 684 Q HN 0.704 nan 8.270 nan 0.000 0.423 685 E N 0.215 120.393 120.200 -0.036 0.000 2.136 685 E HA -0.319 4.050 4.350 0.032 0.000 0.208 685 E C 2.033 178.616 176.600 -0.029 0.000 1.035 685 E CA 1.738 58.122 56.400 -0.027 0.000 0.838 685 E CB -0.126 29.565 29.700 -0.015 0.000 0.748 685 E HN 0.133 nan 8.360 nan 0.000 0.459 686 K N 0.908 121.291 120.400 -0.029 0.000 1.985 686 K HA -0.116 4.223 4.320 0.032 0.000 0.210 686 K C 2.063 178.641 176.600 -0.037 0.000 1.047 686 K CA 1.092 57.365 56.287 -0.023 0.000 0.932 686 K CB -0.419 32.073 32.500 -0.014 0.000 0.716 686 K HN 0.049 nan 8.250 nan 0.000 0.439 687 L N 0.728 121.908 121.223 -0.072 0.000 2.089 687 L HA -0.231 4.128 4.340 0.032 0.000 0.213 687 L C 2.032 178.850 176.870 -0.086 0.000 1.079 687 L CA 0.853 55.623 54.840 -0.116 0.000 0.758 687 L CB -0.565 41.337 42.059 -0.261 0.000 0.891 687 L HN 0.272 nan 8.230 nan 0.000 0.433 688 I N -0.741 119.787 120.570 -0.071 0.000 2.657 688 I HA -0.175 4.014 4.170 0.032 0.000 0.261 688 I C 1.437 177.543 176.117 -0.017 0.000 1.212 688 I CA 1.242 62.517 61.300 -0.040 0.000 1.453 688 I CB -1.068 36.914 38.000 -0.030 0.000 1.092 688 I HN 0.217 nan 8.210 nan 0.000 0.452 689 K N 0.000 120.391 120.400 -0.016 0.000 2.780 689 K HA 0.000 4.339 4.320 0.032 0.000 0.191 689 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 689 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 689 K HN 0.000 nan 8.250 nan 0.000 0.543