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 3cic_1_A DATA FIRST_RESID 58 DATA SEQUENCE GSFVEMVDNL RGKSGQGYYV EMTVGSPPQT LNILVDTGSS NFAVGAAPHP DATA SEQUENCE FLHRYYQRQL SSTYRDLRKG VYVPYTQGKW EGELGTDLVS IPHGPNVTVR DATA SEQUENCE ANIAAITESD KFFINGSNWE GILGLAYAEI ARPDDSLEPF FDSLVKQTHV DATA SEQUENCE PNLFSLQLcG AGFPLNQSEV LASVGGSMII GGIDHSLYTG SLWYTPIRRE DATA SEQUENCE WYYEVIIVRV EINGQDLKMD cKEYNYDKSI VDSGTTNLRL PKKVFEAAVK DATA SEQUENCE SIKAASSTEK FPDGFWLGEQ LVcWQAGTTP WNIFPVISLY LMGEVTNQSF DATA SEQUENCE RITILPQQYL RPVEDVATSQ DDcYKFAISQ SSTGTVMGAV IMEGFYVVFD DATA SEQUENCE RARKRIGFAV SAcHVHDEFR TAAVEGPFVT LDMEDcGYNI 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 58 G HA2 0.000 nan 3.960 nan 0.000 0.244 58 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 58 G C 0.000 174.942 174.900 0.070 0.000 0.946 58 G CA 0.000 45.158 45.100 0.097 0.000 0.502 59 S N 0.985 116.727 115.700 0.071 0.000 2.577 59 S HA 0.238 4.712 4.470 0.007 0.000 0.219 59 S C 0.194 174.503 174.600 -0.485 0.000 0.962 59 S CA 0.062 58.141 58.200 -0.201 0.000 0.921 59 S CB -0.143 62.875 63.200 -0.303 0.000 0.789 59 S HN 0.479 nan 8.310 nan 0.000 0.497 60 F N 0.095 120.073 119.950 0.045 0.000 2.761 60 F HA 0.327 4.859 4.527 0.007 0.000 0.367 60 F C 1.202 177.029 175.800 0.045 0.000 1.386 60 F CA -0.537 57.494 58.000 0.052 0.000 1.177 60 F CB -0.130 38.911 39.000 0.068 0.000 1.092 60 F HN -0.127 nan 8.300 nan 0.000 0.517 61 V N -0.010 119.974 119.914 0.117 0.000 2.527 61 V HA -0.332 3.792 4.120 0.007 0.000 0.255 61 V C 2.377 178.531 176.094 0.099 0.000 1.081 61 V CA 2.370 64.722 62.300 0.086 0.000 1.092 61 V CB -0.358 31.490 31.823 0.041 0.000 0.673 61 V HN 0.598 nan 8.190 nan 0.000 0.470 62 E N -0.534 119.739 120.200 0.122 0.000 2.268 62 E HA -0.148 4.206 4.350 0.007 0.000 0.195 62 E C 2.040 178.739 176.600 0.164 0.000 0.995 62 E CA 0.970 57.452 56.400 0.137 0.000 0.836 62 E CB 0.003 29.782 29.700 0.131 0.000 0.763 62 E HN 0.617 nan 8.360 nan 0.000 0.491 63 M N 0.086 119.789 119.600 0.171 0.000 2.414 63 M HA 0.121 4.605 4.480 0.007 0.000 0.251 63 M C 0.187 176.546 176.300 0.100 0.000 1.116 63 M CA -0.169 55.221 55.300 0.151 0.000 1.056 63 M CB 1.318 34.014 32.600 0.161 0.000 1.388 63 M HN -0.178 nan 8.290 nan 0.000 0.487 64 V N 2.909 122.878 119.914 0.091 0.000 2.673 64 V HA -0.084 4.040 4.120 0.007 0.000 0.303 64 V C 0.170 176.266 176.094 0.003 0.000 1.046 64 V CA 0.689 63.016 62.300 0.044 0.000 1.126 64 V CB 0.226 32.072 31.823 0.039 0.000 0.934 64 V HN 0.554 nan 8.190 nan 0.000 0.487 65 D N 2.726 123.117 120.400 -0.015 0.000 2.981 65 D HA -0.166 4.478 4.640 0.007 0.000 0.223 65 D C 0.859 177.117 176.300 -0.070 0.000 1.151 65 D CA 1.216 55.191 54.000 -0.042 0.000 0.827 65 D CB -1.192 39.580 40.800 -0.047 0.000 1.101 65 D HN 0.915 nan 8.370 nan 0.000 0.426 66 N N 0.155 118.830 118.700 -0.042 0.000 2.398 66 N HA -0.007 4.737 4.740 0.007 0.000 0.188 66 N C 0.383 175.869 175.510 -0.040 0.000 1.122 66 N CA 0.166 53.190 53.050 -0.043 0.000 0.866 66 N CB 0.168 38.688 38.487 0.055 0.000 0.970 66 N HN 0.343 nan 8.380 nan 0.000 0.462 67 L N 0.187 121.375 121.223 -0.058 0.000 2.331 67 L HA 0.545 4.889 4.340 0.007 0.000 0.275 67 L C 0.316 177.094 176.870 -0.154 0.000 1.022 67 L CA -0.859 53.925 54.840 -0.094 0.000 0.812 67 L CB 1.589 43.628 42.059 -0.033 0.000 1.257 67 L HN -0.082 nan 8.230 nan 0.000 0.435 68 R N 0.457 120.717 120.500 -0.401 0.000 2.837 68 R HA 0.848 5.192 4.340 0.007 0.000 0.271 68 R C -0.413 175.537 176.300 -0.584 0.000 0.993 68 R CA -0.520 55.292 56.100 -0.480 0.000 0.931 68 R CB 2.286 32.296 30.300 -0.483 0.000 1.206 68 R HN 0.860 nan 8.270 nan 0.000 0.474 69 G N 0.942 109.566 108.800 -0.294 0.000 2.318 69 G HA2 0.001 3.965 3.960 0.007 0.000 0.367 69 G HA3 0.001 3.965 3.960 0.007 0.000 0.367 69 G C -1.771 172.811 174.900 -0.529 0.000 1.260 69 G CA -0.541 44.380 45.100 -0.298 0.000 1.055 69 G HN 0.690 nan 8.290 nan 0.000 0.484 70 K N -2.241 117.697 120.400 -0.769 0.000 2.579 70 K HA 0.695 5.019 4.320 0.007 0.000 0.284 70 K C 1.243 177.525 176.600 -0.531 0.000 0.990 70 K CA 0.098 56.018 56.287 -0.612 0.000 0.880 70 K CB 1.274 33.645 32.500 -0.215 0.000 1.488 70 K HN 1.325 nan 8.250 nan 0.000 0.425 71 S N 0.212 115.830 115.700 -0.135 0.000 2.374 71 S HA -0.175 4.300 4.470 0.007 0.000 0.227 71 S C 1.896 176.501 174.600 0.008 0.000 1.037 71 S CA 1.484 59.718 58.200 0.056 0.000 1.024 71 S CB -1.009 62.275 63.200 0.140 0.000 0.861 71 S HN 0.833 nan 8.310 nan 0.000 0.456 72 G N 0.495 109.286 108.800 -0.015 0.000 2.471 72 G HA2 -0.016 3.948 3.960 0.007 0.000 0.219 72 G HA3 -0.016 3.948 3.960 0.007 0.000 0.219 72 G C 1.381 176.285 174.900 0.006 0.000 1.125 72 G CA 0.560 45.660 45.100 0.001 0.000 0.775 72 G HN 0.665 nan 8.290 nan 0.000 0.548 73 Q N -0.937 118.861 119.800 -0.003 0.000 2.164 73 Q HA 0.389 4.733 4.340 0.007 0.000 0.226 73 Q C 0.693 176.827 176.000 0.223 0.000 0.813 73 Q CA 0.131 55.982 55.803 0.080 0.000 0.978 73 Q CB 1.743 30.501 28.738 0.033 0.000 1.149 73 Q HN 0.441 nan 8.270 nan 0.000 0.489 74 G N 0.801 109.627 108.800 0.042 0.000 2.690 74 G HA2 -0.235 3.729 3.960 0.007 0.000 0.686 74 G HA3 -0.235 3.729 3.960 0.007 0.000 0.686 74 G C -1.307 173.519 174.900 -0.123 0.000 1.277 74 G CA -0.964 44.142 45.100 0.011 0.000 0.799 74 G HN 0.139 nan 8.290 nan 0.000 0.613 75 Y N 0.391 120.702 120.300 0.018 0.000 2.330 75 Y HA 0.651 5.205 4.550 0.007 0.000 0.336 75 Y C 0.748 176.626 175.900 -0.035 0.000 1.036 75 Y CA -0.133 57.946 58.100 -0.035 0.000 1.125 75 Y CB 1.594 40.011 38.460 -0.071 0.000 1.194 75 Y HN 0.787 nan 8.280 nan 0.000 0.469 76 Y N 0.461 120.809 120.300 0.079 0.000 2.570 76 Y HA 0.827 5.382 4.550 0.007 0.000 0.345 76 Y C -1.663 174.267 175.900 0.050 0.000 1.014 76 Y CA -1.730 56.379 58.100 0.014 0.000 1.063 76 Y CB 1.006 39.496 38.460 0.049 0.000 1.272 76 Y HN 0.405 nan 8.280 nan 0.000 0.477 77 V N 1.895 121.920 119.914 0.186 0.000 2.769 77 V HA 0.401 4.525 4.120 0.007 0.000 0.312 77 V C -0.739 175.468 176.094 0.188 0.000 1.061 77 V CA -0.831 61.540 62.300 0.119 0.000 0.931 77 V CB 1.769 33.607 31.823 0.025 0.000 1.010 77 V HN 0.993 nan 8.190 nan 0.000 0.433 78 E N 5.297 125.607 120.200 0.184 0.000 2.313 78 E HA 0.500 4.855 4.350 0.007 0.000 0.276 78 E C -0.835 175.808 176.600 0.072 0.000 1.031 78 E CA -0.267 56.231 56.400 0.163 0.000 0.857 78 E CB 0.948 30.765 29.700 0.195 0.000 1.040 78 E HN 0.693 nan 8.360 nan 0.000 0.408 79 M N 1.866 121.492 119.600 0.043 0.000 2.667 79 M HA 0.348 4.832 4.480 0.007 0.000 0.286 79 M C -0.758 175.546 176.300 0.007 0.000 1.270 79 M CA -0.941 54.353 55.300 -0.009 0.000 0.826 79 M CB 2.528 35.093 32.600 -0.058 0.000 1.743 79 M HN 0.570 nan 8.290 nan 0.000 0.460 80 T N -0.431 114.121 114.554 -0.003 0.000 2.876 80 T HA 0.821 5.175 4.350 0.007 0.000 0.289 80 T C -0.769 173.938 174.700 0.011 0.000 1.014 80 T CA -0.816 61.288 62.100 0.006 0.000 0.986 80 T CB 1.615 70.487 68.868 0.007 0.000 1.021 80 T HN 0.713 nan 8.240 nan 0.000 0.458 81 V N -1.086 118.822 119.914 -0.009 0.000 2.789 81 V HA 0.989 5.113 4.120 0.007 0.000 0.311 81 V C 0.392 176.509 176.094 0.038 0.000 1.073 81 V CA 0.168 62.443 62.300 -0.042 0.000 0.921 81 V CB 0.667 32.312 31.823 -0.296 0.000 1.009 81 V HN 2.075 nan 8.190 nan 0.000 0.426 82 G N 3.079 111.941 108.800 0.103 0.000 2.757 82 G HA2 0.150 4.115 3.960 0.007 0.000 0.638 82 G HA3 0.150 4.115 3.960 0.007 0.000 0.638 82 G C -0.406 174.563 174.900 0.115 0.000 1.344 82 G CA -0.293 44.912 45.100 0.175 0.000 0.855 82 G HN 1.843 nan 8.290 nan 0.000 0.537 83 S N 2.372 118.140 115.700 0.112 0.000 2.733 83 S HA 0.689 5.164 4.470 0.007 0.000 0.294 83 S C -2.129 172.509 174.600 0.064 0.000 1.149 83 S CA -0.459 57.786 58.200 0.075 0.000 1.034 83 S CB 2.783 66.025 63.200 0.069 0.000 1.015 83 S HN 0.835 nan 8.310 nan 0.000 0.486 84 P HA 0.231 nan 4.420 nan 0.000 0.272 84 P C -2.752 174.575 177.300 0.046 0.000 1.230 84 P CA -1.408 61.715 63.100 0.039 0.000 0.788 84 P CB -0.439 31.277 31.700 0.026 0.000 0.949 85 P HA 0.012 nan 4.420 nan 0.000 0.262 85 P C -0.664 176.656 177.300 0.033 0.000 1.182 85 P CA 0.617 63.739 63.100 0.037 0.000 0.761 85 P CB 0.462 32.176 31.700 0.025 0.000 0.795 86 Q N 1.760 121.585 119.800 0.041 0.000 2.347 86 Q HA 0.286 4.631 4.340 0.007 0.000 0.262 86 Q C -0.112 175.896 176.000 0.013 0.000 0.980 86 Q CA -0.508 55.314 55.803 0.032 0.000 0.867 86 Q CB 1.240 30.022 28.738 0.074 0.000 1.242 86 Q HN 0.393 nan 8.270 nan 0.000 0.453 87 T N 3.918 118.476 114.554 0.007 0.000 2.832 87 T HA 0.461 4.815 4.350 0.007 0.000 0.296 87 T C -0.191 174.510 174.700 0.001 0.000 0.968 87 T CA -0.092 62.014 62.100 0.011 0.000 1.107 87 T CB 0.234 69.116 68.868 0.023 0.000 0.916 87 T HN 0.336 nan 8.240 nan 0.000 0.517 88 L N 3.308 124.538 121.223 0.012 0.000 2.434 88 L HA 0.477 4.821 4.340 0.007 0.000 0.260 88 L C -0.415 176.482 176.870 0.046 0.000 0.983 88 L CA -1.249 53.594 54.840 0.005 0.000 0.820 88 L CB 2.105 44.161 42.059 -0.005 0.000 1.361 88 L HN 0.454 nan 8.230 nan 0.000 0.410 89 N N 3.037 121.756 118.700 0.032 0.000 2.455 89 N HA 0.501 5.245 4.740 0.007 0.000 0.280 89 N C -0.994 174.586 175.510 0.116 0.000 1.055 89 N CA -0.329 52.766 53.050 0.076 0.000 0.961 89 N CB 1.970 40.374 38.487 -0.138 0.000 1.121 89 N HN 0.307 nan 8.380 nan 0.000 0.476 90 I N 2.663 123.330 120.570 0.162 0.000 2.418 90 I HA 0.199 4.374 4.170 0.007 0.000 0.287 90 I C 0.082 176.192 176.117 -0.011 0.000 1.008 90 I CA -0.939 60.416 61.300 0.092 0.000 1.104 90 I CB 1.410 39.465 38.000 0.092 0.000 1.264 90 I HN 0.281 nan 8.210 nan 0.000 0.438 91 L N 7.923 128.963 121.223 -0.304 0.000 2.559 91 L HA 0.078 4.422 4.340 0.007 0.000 0.274 91 L C -0.130 176.571 176.870 -0.282 0.000 1.205 91 L CA 0.535 55.030 54.840 -0.574 0.000 0.907 91 L CB 0.526 41.806 42.059 -1.299 0.000 1.153 91 L HN 0.333 nan 8.230 nan 0.000 0.490 92 V N 5.358 125.166 119.914 -0.177 0.000 2.389 92 V HA 0.213 4.337 4.120 0.007 0.000 0.264 92 V C -0.205 175.805 176.094 -0.140 0.000 1.049 92 V CA -0.294 61.917 62.300 -0.148 0.000 0.932 92 V CB 0.827 32.584 31.823 -0.110 0.000 1.011 92 V HN 0.789 nan 8.190 nan 0.000 0.475 93 D N 3.368 123.689 120.400 -0.130 0.000 2.440 93 D HA 0.227 4.871 4.640 0.007 0.000 0.252 93 D C 1.123 177.405 176.300 -0.030 0.000 1.180 93 D CA -0.213 53.746 54.000 -0.068 0.000 0.894 93 D CB 1.735 42.510 40.800 -0.042 0.000 1.111 93 D HN 0.580 nan 8.370 nan 0.000 0.544 94 T N -0.165 114.375 114.554 -0.024 0.000 3.160 94 T HA 0.130 4.484 4.350 0.007 0.000 0.257 94 T C 1.507 176.336 174.700 0.215 0.000 1.147 94 T CA 0.322 62.453 62.100 0.052 0.000 1.064 94 T CB 0.175 68.975 68.868 -0.113 0.000 0.949 94 T HN 0.294 nan 8.240 nan 0.000 0.526 95 G N 0.848 109.744 108.800 0.160 0.000 3.189 95 G HA2 0.445 4.409 3.960 0.007 0.000 0.225 95 G HA3 0.445 4.409 3.960 0.007 0.000 0.225 95 G C 0.282 175.315 174.900 0.221 0.000 1.159 95 G CA 0.101 45.327 45.100 0.209 0.000 0.763 95 G HN 0.769 nan 8.290 nan 0.000 0.549 96 S N -2.078 113.720 115.700 0.163 0.000 2.688 96 S HA 0.634 5.109 4.470 0.007 0.000 0.275 96 S C -0.077 174.574 174.600 0.086 0.000 1.175 96 S CA -0.334 57.954 58.200 0.147 0.000 0.818 96 S CB 1.757 65.146 63.200 0.315 0.000 1.157 96 S HN -0.079 nan 8.310 nan 0.000 0.482 97 S N 0.186 115.929 115.700 0.072 0.000 2.819 97 S HA 0.382 4.856 4.470 0.007 0.000 0.249 97 S C -0.616 174.068 174.600 0.140 0.000 1.030 97 S CA -0.444 57.798 58.200 0.071 0.000 1.052 97 S CB -0.367 62.843 63.200 0.017 0.000 1.017 97 S HN 0.676 nan 8.310 nan 0.000 0.576 98 N N 1.316 120.138 118.700 0.203 0.000 2.430 98 N HA 0.451 5.195 4.740 0.007 0.000 0.292 98 N C -1.247 174.472 175.510 0.350 0.000 1.051 98 N CA -0.416 52.804 53.050 0.284 0.000 0.917 98 N CB 1.017 39.716 38.487 0.352 0.000 1.164 98 N HN 0.279 nan 8.380 nan 0.000 0.484 99 F N 2.041 122.073 119.950 0.135 0.000 2.391 99 F HA 0.668 5.199 4.527 0.007 0.000 0.359 99 F C -0.407 175.398 175.800 0.008 0.000 1.122 99 F CA -0.633 57.397 58.000 0.049 0.000 1.120 99 F CB 0.359 39.382 39.000 0.039 0.000 1.142 99 F HN 0.470 nan 8.300 nan 0.000 0.483 100 A N 5.887 128.506 122.820 -0.334 0.000 2.486 100 A HA 0.733 5.057 4.320 0.007 0.000 0.300 100 A C -1.494 175.770 177.584 -0.533 0.000 1.048 100 A CA -0.517 51.172 52.037 -0.579 0.000 0.696 100 A CB 1.672 20.157 19.000 -0.858 0.000 1.278 100 A HN 1.013 nan 8.150 nan 0.000 0.405 101 V N -0.451 119.171 119.914 -0.487 0.000 2.925 101 V HA 0.929 5.053 4.120 0.007 0.000 0.311 101 V C 0.391 176.454 176.094 -0.052 0.000 1.104 101 V CA -0.232 61.936 62.300 -0.220 0.000 0.954 101 V CB 1.290 32.938 31.823 -0.293 0.000 1.022 101 V HN 1.770 nan 8.190 nan 0.000 0.427 102 G N 1.688 110.565 108.800 0.128 0.000 2.305 102 G HA2 0.516 4.481 3.960 0.007 0.000 0.243 102 G HA3 0.516 4.481 3.960 0.007 0.000 0.243 102 G C 0.514 175.470 174.900 0.093 0.000 1.288 102 G CA 0.187 45.352 45.100 0.108 0.000 0.901 102 G HN 2.008 nan 8.290 nan 0.000 0.516 103 A N 1.244 124.071 122.820 0.013 0.000 2.624 103 A HA 0.782 5.106 4.320 0.007 0.000 0.287 103 A C 0.605 178.056 177.584 -0.222 0.000 1.087 103 A CA 0.770 52.827 52.037 0.034 0.000 0.964 103 A CB 0.134 19.138 19.000 0.007 0.000 1.231 103 A HN 1.976 nan 8.150 nan 0.000 0.551 104 A N -0.166 122.315 122.820 -0.566 0.000 2.604 104 A HA 0.716 5.040 4.320 0.007 0.000 0.295 104 A C -3.278 173.758 177.584 -0.914 0.000 1.067 104 A CA -1.250 50.311 52.037 -0.793 0.000 0.683 104 A CB 0.372 19.180 19.000 -0.320 0.000 1.281 104 A HN 0.006 nan 8.150 nan 0.000 0.407 105 P HA 0.144 nan 4.420 nan 0.000 0.263 105 P C -0.822 176.369 177.300 -0.183 0.000 1.175 105 P CA 0.931 63.796 63.100 -0.393 0.000 0.761 105 P CB 0.108 31.691 31.700 -0.196 0.000 0.794 106 H N 3.457 122.396 119.070 -0.219 0.000 3.029 106 H HA 0.202 4.762 4.556 0.006 0.000 0.358 106 H C -2.242 172.982 175.328 -0.173 0.000 1.129 106 H CA -1.839 54.087 56.048 -0.204 0.000 1.230 106 H CB 1.971 31.583 29.762 -0.249 0.000 1.827 106 H HN 0.161 nan 8.280 nan 0.000 0.530 107 P HA -0.094 nan 4.420 nan 0.000 0.218 107 P C 0.774 178.160 177.300 0.144 0.000 1.146 107 P CA 1.504 64.447 63.100 -0.261 0.000 0.820 107 P CB -0.022 31.352 31.700 -0.544 0.000 0.778 108 F N -2.400 117.682 119.950 0.220 0.000 2.727 108 F HA 0.182 4.713 4.527 0.008 0.000 0.302 108 F C 0.809 176.570 175.800 -0.065 0.000 1.097 108 F CA -0.618 57.436 58.000 0.092 0.000 1.330 108 F CB 0.266 39.327 39.000 0.100 0.000 1.084 108 F HN -0.219 nan 8.300 nan 0.000 0.578 109 L N 1.348 122.622 121.223 0.085 0.000 2.322 109 L HA 0.256 4.600 4.340 0.007 0.000 0.281 109 L C 1.020 177.904 176.870 0.023 0.000 1.014 109 L CA -0.610 54.170 54.840 -0.099 0.000 0.815 109 L CB 1.156 43.059 42.059 -0.259 0.000 1.247 109 L HN 0.183 nan 8.230 nan 0.000 0.421 110 H N 2.639 121.694 119.070 -0.025 0.000 2.652 110 H HA 0.283 4.843 4.556 0.008 0.000 0.274 110 H C -0.144 175.176 175.328 -0.014 0.000 1.021 110 H CA -0.525 55.519 56.048 -0.007 0.000 1.187 110 H CB 0.659 30.407 29.762 -0.023 0.000 1.505 110 H HN 0.676 nan 8.280 nan 0.000 0.530 111 R N -0.140 120.203 120.500 -0.260 0.000 2.664 111 R HA 0.440 4.784 4.340 0.007 0.000 0.266 111 R C -2.098 174.144 176.300 -0.096 0.000 1.046 111 R CA -0.998 54.967 56.100 -0.226 0.000 0.885 111 R CB 1.405 31.541 30.300 -0.273 0.000 1.254 111 R HN 0.100 nan 8.270 nan 0.000 0.465 112 Y N -1.468 118.762 120.300 -0.116 0.000 2.624 112 Y HA 0.451 5.004 4.550 0.005 0.000 0.334 112 Y C -1.664 174.243 175.900 0.012 0.000 1.155 112 Y CA -1.731 56.323 58.100 -0.077 0.000 1.046 112 Y CB 0.590 38.991 38.460 -0.098 0.000 1.316 112 Y HN 0.611 nan 8.280 nan 0.000 0.457 113 Y N 3.044 123.387 120.300 0.070 0.000 2.650 113 Y HA 0.270 4.825 4.550 0.008 0.000 0.331 113 Y C -0.483 175.434 175.900 0.028 0.000 1.165 113 Y CA -0.321 57.773 58.100 -0.010 0.000 1.473 113 Y CB 0.686 39.118 38.460 -0.045 0.000 1.224 113 Y HN 0.697 nan 8.280 nan 0.000 0.533 114 Q N 7.407 127.110 119.800 -0.162 0.000 2.462 114 Q HA 0.283 4.627 4.340 0.007 0.000 0.247 114 Q C 0.930 176.618 176.000 -0.520 0.000 1.044 114 Q CA -0.506 55.124 55.803 -0.289 0.000 0.803 114 Q CB 1.103 29.729 28.738 -0.187 0.000 1.190 114 Q HN 0.804 nan 8.270 nan 0.000 0.507 115 R N 1.142 121.127 120.500 -0.859 0.000 2.105 115 R HA -0.197 4.147 4.340 0.007 0.000 0.239 115 R C 1.989 177.981 176.300 -0.512 0.000 1.135 115 R CA 1.454 56.950 56.100 -1.007 0.000 0.967 115 R CB 0.099 29.564 30.300 -1.393 0.000 0.861 115 R HN 0.584 nan 8.270 nan 0.000 0.442 116 Q N 0.970 120.578 119.800 -0.320 0.000 2.436 116 Q HA -0.099 4.245 4.340 0.007 0.000 0.209 116 Q C 1.439 177.390 176.000 -0.082 0.000 0.965 116 Q CA 1.320 57.037 55.803 -0.143 0.000 0.910 116 Q CB -0.076 28.603 28.738 -0.098 0.000 0.980 116 Q HN 0.431 nan 8.270 nan 0.000 0.491 117 L N 0.551 121.713 121.223 -0.102 0.000 2.607 117 L HA 0.261 4.606 4.340 0.007 0.000 0.228 117 L C 0.747 177.618 176.870 0.002 0.000 1.123 117 L CA -0.186 54.628 54.840 -0.044 0.000 0.890 117 L CB 0.434 42.461 42.059 -0.052 0.000 1.103 117 L HN -0.017 nan 8.230 nan 0.000 0.468 118 S N -0.445 115.267 115.700 0.020 0.000 2.422 118 S HA 0.178 4.652 4.470 0.007 0.000 0.308 118 S C 1.222 175.900 174.600 0.129 0.000 1.097 118 S CA -0.446 57.817 58.200 0.105 0.000 1.099 118 S CB 1.257 64.576 63.200 0.199 0.000 0.976 118 S HN 0.310 nan 8.310 nan 0.000 0.471 119 S N 3.003 118.763 115.700 0.100 0.000 2.481 119 S HA -0.087 4.387 4.470 0.007 0.000 0.231 119 S C 1.465 176.124 174.600 0.098 0.000 0.996 119 S CA 1.117 59.369 58.200 0.087 0.000 0.942 119 S CB -0.698 62.538 63.200 0.058 0.000 0.768 119 S HN 0.851 nan 8.310 nan 0.000 0.520 120 T N -2.443 112.186 114.554 0.124 0.000 3.086 120 T HA 0.211 4.566 4.350 0.007 0.000 0.250 120 T C 0.276 175.065 174.700 0.148 0.000 1.074 120 T CA -0.597 61.571 62.100 0.112 0.000 0.988 120 T CB -0.719 68.207 68.868 0.098 0.000 0.988 120 T HN 0.399 nan 8.240 nan 0.000 0.530 121 Y N 3.418 123.769 120.300 0.084 0.000 2.620 121 Y HA 0.338 4.892 4.550 0.006 0.000 0.330 121 Y C 0.119 176.058 175.900 0.065 0.000 1.186 121 Y CA -1.006 57.152 58.100 0.096 0.000 1.467 121 Y CB 0.290 38.790 38.460 0.066 0.000 1.262 121 Y HN 0.090 nan 8.280 nan 0.000 0.550 122 R N 4.888 124.959 120.500 -0.714 0.000 2.476 122 R HA 0.178 4.522 4.340 0.007 0.000 0.305 122 R C -1.523 174.284 176.300 -0.822 0.000 0.965 122 R CA -1.028 54.696 56.100 -0.627 0.000 0.867 122 R CB 1.214 31.374 30.300 -0.234 0.000 1.176 122 R HN 0.622 nan 8.270 nan 0.000 0.447 123 D N 3.504 123.483 120.400 -0.701 0.000 2.295 123 D HA 0.090 4.734 4.640 0.007 0.000 0.248 123 D C 0.694 176.931 176.300 -0.105 0.000 1.154 123 D CA -0.245 53.574 54.000 -0.302 0.000 0.857 123 D CB 1.176 41.929 40.800 -0.079 0.000 1.117 123 D HN 0.485 nan 8.370 nan 0.000 0.468 124 L N 3.616 124.827 121.223 -0.019 0.000 2.599 124 L HA 0.164 4.509 4.340 0.007 0.000 0.230 124 L C 0.982 177.867 176.870 0.025 0.000 1.141 124 L CA -0.079 54.766 54.840 0.007 0.000 0.877 124 L CB -0.248 41.831 42.059 0.034 0.000 1.009 124 L HN 0.484 nan 8.230 nan 0.000 0.447 125 R N 0.525 121.047 120.500 0.037 0.000 3.416 125 R HA -0.197 4.147 4.340 0.007 0.000 0.263 125 R C 0.019 176.345 176.300 0.044 0.000 1.053 125 R CA 0.684 56.808 56.100 0.040 0.000 0.705 125 R CB -1.687 28.627 30.300 0.024 0.000 1.124 125 R HN 0.297 nan 8.270 nan 0.000 0.444 126 K N 0.036 120.471 120.400 0.058 0.000 2.501 126 K HA 0.467 4.791 4.320 0.007 0.000 0.252 126 K C -0.071 176.576 176.600 0.079 0.000 0.934 126 K CA -0.154 56.169 56.287 0.060 0.000 0.797 126 K CB 1.900 34.434 32.500 0.058 0.000 1.270 126 K HN 0.139 nan 8.250 nan 0.000 0.431 127 G N 1.266 110.111 108.800 0.075 0.000 2.504 127 G HA2 0.515 4.479 3.960 0.007 0.000 0.288 127 G HA3 0.515 4.479 3.960 0.007 0.000 0.288 127 G C -1.259 173.713 174.900 0.120 0.000 1.182 127 G CA -0.509 44.648 45.100 0.096 0.000 0.894 127 G HN 0.389 nan 8.290 nan 0.000 0.521 128 V N 0.891 120.909 119.914 0.172 0.000 2.851 128 V HA 0.686 4.811 4.120 0.007 0.000 0.307 128 V C -2.049 174.185 176.094 0.234 0.000 1.129 128 V CA -0.950 61.469 62.300 0.197 0.000 0.932 128 V CB 1.917 33.891 31.823 0.252 0.000 1.024 128 V HN 0.809 nan 8.190 nan 0.000 0.426 129 Y N 5.355 125.605 120.300 -0.084 0.000 2.361 129 Y HA 0.788 5.341 4.550 0.005 0.000 0.337 129 Y C -1.207 174.380 175.900 -0.522 0.000 0.965 129 Y CA -0.863 57.087 58.100 -0.251 0.000 1.091 129 Y CB 2.163 40.529 38.460 -0.157 0.000 1.182 129 Y HN 0.452 nan 8.280 nan 0.000 0.450 130 V N 9.074 128.068 119.914 -1.533 0.000 2.409 130 V HA 0.442 4.566 4.120 0.007 0.000 0.290 130 V C -2.572 172.537 176.094 -1.642 0.000 1.017 130 V CA -1.573 59.740 62.300 -1.645 0.000 0.841 130 V CB 1.899 32.601 31.823 -1.868 0.000 1.003 130 V HN 0.681 nan 8.190 nan 0.000 0.426 131 P HA 0.423 nan 4.420 nan 0.000 0.298 131 P C -1.284 175.676 177.300 -0.566 0.000 1.365 131 P CA -0.346 62.289 63.100 -0.775 0.000 0.835 131 P CB 0.883 32.272 31.700 -0.518 0.000 0.948 132 Y N 0.763 120.918 120.300 -0.242 0.000 2.418 132 Y HA 0.200 4.753 4.550 0.006 0.000 0.327 132 Y C 2.467 178.339 175.900 -0.047 0.000 1.309 132 Y CA -0.066 57.974 58.100 -0.101 0.000 1.423 132 Y CB 0.011 38.470 38.460 -0.002 0.000 1.423 132 Y HN 0.210 nan 8.280 nan 0.000 0.532 133 T N -0.474 114.181 114.554 0.169 0.000 2.777 133 T HA -0.194 4.160 4.350 0.007 0.000 0.266 133 T C 1.685 176.438 174.700 0.089 0.000 1.040 133 T CA 1.742 63.891 62.100 0.082 0.000 1.141 133 T CB -0.127 68.770 68.868 0.050 0.000 0.868 133 T HN 0.517 nan 8.240 nan 0.000 0.444 134 Q N 0.833 120.707 119.800 0.123 0.000 2.089 134 Q HA 0.241 4.586 4.340 0.007 0.000 0.195 134 Q C 0.973 177.055 176.000 0.136 0.000 0.963 134 Q CA 1.215 57.082 55.803 0.106 0.000 0.834 134 Q CB -0.202 28.584 28.738 0.081 0.000 0.906 134 Q HN 0.495 nan 8.270 nan 0.000 0.452 135 G N -0.899 108.026 108.800 0.207 0.000 2.815 135 G HA2 0.604 4.568 3.960 0.007 0.000 0.305 135 G HA3 0.604 4.568 3.960 0.007 0.000 0.305 135 G C -1.648 173.406 174.900 0.257 0.000 1.277 135 G CA -0.378 44.859 45.100 0.229 0.000 0.795 135 G HN 0.214 nan 8.290 nan 0.000 0.528 136 K N -1.267 119.260 120.400 0.212 0.000 2.575 136 K HA 0.586 4.910 4.320 0.007 0.000 0.279 136 K C -1.557 175.043 176.600 -0.000 0.000 0.969 136 K CA -1.079 55.209 56.287 0.001 0.000 0.868 136 K CB 2.113 34.581 32.500 -0.052 0.000 1.457 136 K HN 0.969 nan 8.250 nan 0.000 0.426 137 W N 0.397 121.599 121.300 -0.164 0.000 3.083 137 W HA 0.574 5.237 4.660 0.004 0.000 0.333 137 W C -1.531 174.968 176.519 -0.034 0.000 1.217 137 W CA -0.681 56.559 57.345 -0.176 0.000 1.170 137 W CB 1.230 30.404 29.460 -0.477 0.000 1.437 137 W HN 0.634 nan 8.180 nan 0.000 0.557 138 E N 0.767 121.272 120.200 0.508 0.000 2.238 138 E HA 0.683 5.037 4.350 0.007 0.000 0.267 138 E C -0.199 176.655 176.600 0.423 0.000 0.887 138 E CA -0.676 55.994 56.400 0.450 0.000 0.769 138 E CB 2.699 32.559 29.700 0.266 0.000 1.187 138 E HN 0.692 nan 8.360 nan 0.000 0.416 139 G N 1.409 110.442 108.800 0.388 0.000 2.749 139 G HA2 0.418 4.383 3.960 0.007 0.000 0.300 139 G HA3 0.418 4.383 3.960 0.007 0.000 0.300 139 G C -1.349 173.647 174.900 0.161 0.000 1.352 139 G CA -0.666 44.554 45.100 0.200 0.000 0.789 139 G HN 0.401 nan 8.290 nan 0.000 0.509 140 E N 0.090 120.351 120.200 0.102 0.000 2.176 140 E HA 0.427 4.781 4.350 0.007 0.000 0.267 140 E C -0.549 176.126 176.600 0.125 0.000 0.893 140 E CA -0.516 55.949 56.400 0.108 0.000 0.761 140 E CB 2.548 32.301 29.700 0.087 0.000 1.133 140 E HN 0.249 nan 8.360 nan 0.000 0.409 141 L N 2.270 123.572 121.223 0.132 0.000 2.397 141 L HA 0.597 4.941 4.340 0.007 0.000 0.271 141 L C 0.724 177.685 176.870 0.151 0.000 1.148 141 L CA 0.013 54.933 54.840 0.134 0.000 0.825 141 L CB 0.780 42.908 42.059 0.115 0.000 1.117 141 L HN 0.709 nan 8.230 nan 0.000 0.456 142 G N 0.674 109.575 108.800 0.167 0.000 2.548 142 G HA2 0.600 4.564 3.960 0.007 0.000 0.301 142 G HA3 0.600 4.564 3.960 0.007 0.000 0.301 142 G C -1.243 173.744 174.900 0.146 0.000 1.349 142 G CA -0.057 45.134 45.100 0.152 0.000 0.792 142 G HN 0.591 nan 8.290 nan 0.000 0.481 143 T N -2.179 112.435 114.554 0.101 0.000 2.883 143 T HA 0.780 5.134 4.350 0.007 0.000 0.296 143 T C -1.478 173.323 174.700 0.169 0.000 1.117 143 T CA -0.567 61.608 62.100 0.126 0.000 1.006 143 T CB 2.940 71.848 68.868 0.068 0.000 1.191 143 T HN 0.792 nan 8.240 nan 0.000 0.508 144 D N -0.398 120.109 120.400 0.179 0.000 2.725 144 D HA 0.293 4.937 4.640 0.007 0.000 0.292 144 D C -1.206 175.184 176.300 0.150 0.000 1.288 144 D CA -0.673 53.444 54.000 0.195 0.000 0.784 144 D CB 1.393 42.380 40.800 0.312 0.000 1.308 144 D HN 0.711 nan 8.370 nan 0.000 0.429 145 L N 0.980 122.280 121.223 0.128 0.000 2.331 145 L HA 0.525 4.870 4.340 0.007 0.000 0.278 145 L C -0.158 176.775 176.870 0.105 0.000 1.106 145 L CA -0.614 54.286 54.840 0.100 0.000 0.824 145 L CB 1.149 43.254 42.059 0.076 0.000 1.142 145 L HN 0.098 nan 8.230 nan 0.000 0.443 146 V N 2.214 122.199 119.914 0.117 0.000 2.656 146 V HA 0.567 4.691 4.120 0.007 0.000 0.307 146 V C -0.221 175.929 176.094 0.093 0.000 1.051 146 V CA -0.412 61.959 62.300 0.117 0.000 0.893 146 V CB 2.011 33.944 31.823 0.184 0.000 0.999 146 V HN 0.848 nan 8.190 nan 0.000 0.426 147 S N 3.764 119.489 115.700 0.041 0.000 2.627 147 S HA 0.754 5.229 4.470 0.007 0.000 0.283 147 S C -0.832 173.762 174.600 -0.011 0.000 1.127 147 S CA -0.615 57.602 58.200 0.028 0.000 0.863 147 S CB 2.062 65.271 63.200 0.015 0.000 1.121 147 S HN 0.557 nan 8.310 nan 0.000 0.479 148 I N 2.285 122.852 120.570 -0.005 0.000 2.466 148 I HA 0.278 4.453 4.170 0.007 0.000 0.279 148 I C -2.126 173.968 176.117 -0.039 0.000 1.033 148 I CA -2.117 59.170 61.300 -0.022 0.000 1.123 148 I CB 1.987 39.987 38.000 0.001 0.000 1.237 148 I HN 0.379 nan 8.210 nan 0.000 0.460 149 P HA -0.185 nan 4.420 nan 0.000 0.216 149 P C 0.352 177.435 177.300 -0.362 0.000 1.157 149 P CA 1.546 64.495 63.100 -0.252 0.000 0.880 149 P CB 0.072 31.576 31.700 -0.326 0.000 0.791 150 H N -1.044 118.050 119.070 0.039 0.000 2.423 150 H HA 0.550 5.110 4.556 0.007 0.000 0.227 150 H C 0.891 176.250 175.328 0.052 0.000 1.596 150 H CA 0.072 56.147 56.048 0.045 0.000 1.207 150 H CB -0.138 29.649 29.762 0.041 0.000 1.595 150 H HN 0.125 nan 8.280 nan 0.000 0.534 151 G N 1.220 110.080 108.800 0.100 0.000 2.772 151 G HA2 0.219 4.183 3.960 0.007 0.000 0.284 151 G HA3 0.219 4.183 3.960 0.007 0.000 0.284 151 G C -2.866 172.093 174.900 0.097 0.000 1.217 151 G CA -1.036 44.127 45.100 0.104 0.000 0.831 151 G HN -0.004 nan 8.290 nan 0.000 0.523 152 P HA 0.134 nan 4.420 nan 0.000 0.271 152 P C -0.743 176.590 177.300 0.056 0.000 1.216 152 P CA -0.177 62.975 63.100 0.088 0.000 0.776 152 P CB 0.761 32.506 31.700 0.076 0.000 0.881 153 N N 2.397 121.128 118.700 0.052 0.000 3.178 153 N HA 0.171 4.915 4.740 0.007 0.000 0.300 153 N C 0.062 175.588 175.510 0.027 0.000 1.242 153 N CA 0.118 53.187 53.050 0.033 0.000 1.192 153 N CB -0.134 38.371 38.487 0.031 0.000 1.463 153 N HN 0.312 nan 8.380 nan 0.000 0.539 154 V N -2.037 117.889 119.914 0.021 0.000 3.078 154 V HA 0.664 4.788 4.120 0.007 0.000 0.311 154 V C -0.122 175.976 176.094 0.007 0.000 1.138 154 V CA -0.699 61.606 62.300 0.009 0.000 1.007 154 V CB 2.216 34.034 31.823 -0.009 0.000 1.045 154 V HN 0.052 nan 8.190 nan 0.000 0.432 155 T N 2.783 117.338 114.554 0.001 0.000 2.824 155 T HA 0.765 5.119 4.350 0.007 0.000 0.282 155 T C -0.435 174.261 174.700 -0.008 0.000 0.993 155 T CA -0.325 61.781 62.100 0.011 0.000 0.967 155 T CB 1.398 70.277 68.868 0.018 0.000 0.960 155 T HN 1.563 nan 8.240 nan 0.000 0.441 156 V N 1.323 121.238 119.914 0.002 0.000 2.962 156 V HA 0.732 4.856 4.120 0.007 0.000 0.313 156 V C -0.426 175.675 176.094 0.012 0.000 1.099 156 V CA -1.507 60.770 62.300 -0.038 0.000 0.971 156 V CB 1.994 33.725 31.823 -0.153 0.000 1.028 156 V HN 0.845 nan 8.190 nan 0.000 0.430 157 R N 2.265 122.762 120.500 -0.004 0.000 2.221 157 R HA 0.792 5.136 4.340 0.007 0.000 0.327 157 R C -0.317 176.007 176.300 0.041 0.000 1.033 157 R CA 0.290 56.412 56.100 0.036 0.000 0.887 157 R CB 0.940 31.256 30.300 0.026 0.000 1.057 157 R HN 1.245 nan 8.270 nan 0.000 0.455 158 A N 4.154 127.047 122.820 0.121 0.000 2.469 158 A HA 0.420 4.744 4.320 0.007 0.000 0.299 158 A C -1.011 176.708 177.584 0.225 0.000 1.098 158 A CA -1.073 51.069 52.037 0.175 0.000 0.737 158 A CB 1.304 20.500 19.000 0.325 0.000 1.312 158 A HN 0.795 nan 8.150 nan 0.000 0.414 159 N N 0.580 119.412 118.700 0.220 0.000 2.492 159 N HA 0.326 5.070 4.740 0.007 0.000 0.262 159 N C -0.874 174.801 175.510 0.276 0.000 1.202 159 N CA 0.723 53.898 53.050 0.209 0.000 0.926 159 N CB 0.562 39.153 38.487 0.173 0.000 1.078 159 N HN 0.515 nan 8.380 nan 0.000 0.454 160 I N 0.897 121.569 120.570 0.170 0.000 2.499 160 I HA 0.314 4.488 4.170 0.007 0.000 0.288 160 I C -0.326 175.789 176.117 -0.003 0.000 1.048 160 I CA -1.004 60.298 61.300 0.005 0.000 1.062 160 I CB 1.941 39.896 38.000 -0.076 0.000 1.238 160 I HN 0.364 nan 8.210 nan 0.000 0.426 161 A N 5.011 127.758 122.820 -0.123 0.000 2.269 161 A HA 0.770 5.094 4.320 0.007 0.000 0.302 161 A C 0.185 177.631 177.584 -0.229 0.000 1.266 161 A CA -0.431 51.538 52.037 -0.113 0.000 0.894 161 A CB 0.593 19.510 19.000 -0.137 0.000 1.147 161 A HN 0.802 nan 8.150 nan 0.000 0.537 162 A N 4.044 126.826 122.820 -0.063 0.000 2.343 162 A HA 0.539 4.863 4.320 0.007 0.000 0.305 162 A C 0.104 177.623 177.584 -0.108 0.000 1.308 162 A CA -0.349 51.669 52.037 -0.032 0.000 0.949 162 A CB -0.431 18.595 19.000 0.043 0.000 1.148 162 A HN 0.772 nan 8.150 nan 0.000 0.545 163 I N 3.452 123.900 120.570 -0.202 0.000 2.505 163 I HA 0.040 4.214 4.170 0.007 0.000 0.287 163 I C 1.528 177.633 176.117 -0.021 0.000 1.104 163 I CA 0.411 61.608 61.300 -0.171 0.000 1.387 163 I CB 0.901 38.744 38.000 -0.262 0.000 1.404 163 I HN 0.838 nan 8.210 nan 0.000 0.528 164 T N 1.154 115.726 114.554 0.030 0.000 2.971 164 T HA 0.289 4.643 4.350 0.007 0.000 0.252 164 T C 0.448 175.189 174.700 0.069 0.000 1.022 164 T CA -0.120 61.994 62.100 0.024 0.000 0.980 164 T CB 0.291 69.169 68.868 0.016 0.000 1.044 164 T HN 0.579 nan 8.240 nan 0.000 0.501 165 E N 1.053 121.331 120.200 0.131 0.000 2.321 165 E HA 0.574 4.928 4.350 0.007 0.000 0.278 165 E C -1.458 175.275 176.600 0.221 0.000 0.902 165 E CA -0.804 55.692 56.400 0.159 0.000 0.758 165 E CB 2.408 32.182 29.700 0.124 0.000 1.213 165 E HN 0.381 nan 8.360 nan 0.000 0.426 166 S N 1.328 117.173 115.700 0.242 0.000 2.579 166 S HA 0.634 5.109 4.470 0.007 0.000 0.272 166 S C -1.578 173.165 174.600 0.239 0.000 1.141 166 S CA -0.978 57.370 58.200 0.247 0.000 0.843 166 S CB 2.324 65.655 63.200 0.219 0.000 1.122 166 S HN 0.443 nan 8.310 nan 0.000 0.468 167 D N 0.454 120.987 120.400 0.222 0.000 2.575 167 D HA 0.381 5.026 4.640 0.007 0.000 0.250 167 D C -0.683 175.745 176.300 0.212 0.000 1.279 167 D CA -0.396 53.722 54.000 0.196 0.000 0.925 167 D CB 0.785 41.676 40.800 0.152 0.000 1.261 167 D HN 0.738 nan 8.370 nan 0.000 0.567 168 K N 2.007 122.536 120.400 0.215 0.000 3.088 168 K HA -0.257 4.067 4.320 0.007 0.000 0.273 168 K C 0.224 176.953 176.600 0.215 0.000 1.111 168 K CA 0.644 57.051 56.287 0.201 0.000 0.803 168 K CB -1.444 31.150 32.500 0.156 0.000 1.226 168 K HN 0.421 nan 8.250 nan 0.000 0.485 169 F N 0.360 120.332 119.950 0.036 0.000 2.287 169 F HA 0.252 4.784 4.527 0.009 0.000 0.276 169 F C 0.751 176.496 175.800 -0.091 0.000 1.047 169 F CA 0.096 58.053 58.000 -0.072 0.000 1.194 169 F CB 0.203 39.087 39.000 -0.194 0.000 1.118 169 F HN -0.058 nan 8.300 nan 0.000 0.556 170 F N 2.158 122.082 119.950 -0.042 0.000 2.563 170 F HA 0.190 4.720 4.527 0.005 0.000 0.363 170 F C 0.108 175.807 175.800 -0.168 0.000 1.123 170 F CA 0.069 57.865 58.000 -0.340 0.000 1.307 170 F CB 0.089 38.870 39.000 -0.365 0.000 1.115 170 F HN -0.205 nan 8.300 nan 0.000 0.592 171 I N 2.847 123.225 120.570 -0.321 0.000 2.362 171 I HA 0.118 4.292 4.170 0.007 0.000 0.289 171 I C 0.070 175.893 176.117 -0.489 0.000 0.994 171 I CA -0.613 60.500 61.300 -0.312 0.000 1.158 171 I CB 1.298 39.093 38.000 -0.341 0.000 1.315 171 I HN 0.606 nan 8.210 nan 0.000 0.451 172 N N 5.021 123.203 118.700 -0.864 0.000 2.414 172 N HA 0.018 4.763 4.740 0.007 0.000 0.268 172 N C 1.067 176.260 175.510 -0.529 0.000 1.286 172 N CA 0.980 53.355 53.050 -1.126 0.000 0.896 172 N CB 0.401 37.955 38.487 -1.555 0.000 1.093 172 N HN 1.000 nan 8.380 nan 0.000 0.480 173 G N 1.912 110.488 108.800 -0.373 0.000 2.159 173 G HA2 -0.342 3.622 3.960 0.007 0.000 0.256 173 G HA3 -0.342 3.622 3.960 0.007 0.000 0.256 173 G C 0.873 175.642 174.900 -0.219 0.000 0.977 173 G CA 0.567 45.524 45.100 -0.238 0.000 0.652 173 G HN 0.775 nan 8.290 nan 0.000 0.531 174 S N -0.100 115.396 115.700 -0.340 0.000 2.453 174 S HA 0.024 4.499 4.470 0.007 0.000 0.231 174 S C 1.367 175.804 174.600 -0.272 0.000 1.005 174 S CA 1.297 59.297 58.200 -0.334 0.000 0.949 174 S CB -0.189 62.554 63.200 -0.762 0.000 0.774 174 S HN 1.698 nan 8.310 nan 0.000 0.510 175 N N 0.412 118.918 118.700 -0.323 0.000 2.909 175 N HA -0.127 4.618 4.740 0.007 0.000 0.242 175 N C -0.342 174.898 175.510 -0.449 0.000 0.975 175 N CA 1.432 54.324 53.050 -0.264 0.000 0.921 175 N CB -1.911 36.498 38.487 -0.129 0.000 1.112 175 N HN 0.889 nan 8.380 nan 0.000 0.581 176 W N -0.411 120.630 121.300 -0.433 0.000 2.570 176 W HA 0.705 5.368 4.660 0.005 0.000 0.337 176 W C -0.019 176.398 176.519 -0.168 0.000 1.067 176 W CA -0.619 56.492 57.345 -0.389 0.000 1.229 176 W CB 0.677 29.945 29.460 -0.319 0.000 1.355 176 W HN -0.084 nan 8.180 nan 0.000 0.555 177 E N 1.792 122.133 120.200 0.236 0.000 2.583 177 E HA 0.348 4.702 4.350 0.007 0.000 0.213 177 E C 0.551 177.401 176.600 0.417 0.000 0.989 177 E CA -0.003 56.490 56.400 0.156 0.000 0.991 177 E CB 1.293 30.954 29.700 -0.066 0.000 1.040 177 E HN 0.659 nan 8.360 nan 0.000 0.481 178 G N -0.043 109.064 108.800 0.512 0.000 2.606 178 G HA2 0.619 4.584 3.960 0.007 0.000 0.300 178 G HA3 0.619 4.584 3.960 0.007 0.000 0.300 178 G C -1.727 173.273 174.900 0.167 0.000 1.360 178 G CA -0.704 44.592 45.100 0.327 0.000 0.783 178 G HN 0.068 nan 8.290 nan 0.000 0.484 179 I N -0.307 120.328 120.570 0.109 0.000 2.619 179 I HA 0.643 4.817 4.170 0.007 0.000 0.292 179 I C -1.653 174.566 176.117 0.169 0.000 1.100 179 I CA -1.194 60.129 61.300 0.038 0.000 1.043 179 I CB 2.101 40.193 38.000 0.154 0.000 1.239 179 I HN 0.460 nan 8.210 nan 0.000 0.420 180 L N 7.833 129.099 121.223 0.072 0.000 2.301 180 L HA 0.624 4.968 4.340 0.007 0.000 0.278 180 L C 0.007 176.891 176.870 0.023 0.000 1.022 180 L CA -0.069 54.807 54.840 0.061 0.000 0.854 180 L CB 0.934 42.892 42.059 -0.168 0.000 1.226 180 L HN 0.629 nan 8.230 nan 0.000 0.429 181 G N 5.235 114.110 108.800 0.126 0.000 2.372 181 G HA2 0.358 4.323 3.960 0.007 0.000 0.286 181 G HA3 0.358 4.323 3.960 0.007 0.000 0.286 181 G C 0.504 175.429 174.900 0.042 0.000 1.153 181 G CA -0.390 44.773 45.100 0.104 0.000 0.985 181 G HN 0.741 nan 8.290 nan 0.000 0.429 182 L N 1.955 123.158 121.223 -0.034 0.000 2.592 182 L HA 0.230 4.575 4.340 0.007 0.000 0.227 182 L C 1.940 178.805 176.870 -0.009 0.000 1.127 182 L CA -0.109 54.671 54.840 -0.101 0.000 0.884 182 L CB -0.132 41.681 42.059 -0.411 0.000 1.065 182 L HN 0.580 nan 8.230 nan 0.000 0.457 183 A N -0.842 121.951 122.820 -0.044 0.000 2.275 183 A HA 0.370 4.694 4.320 0.007 0.000 0.282 183 A C -0.603 176.769 177.584 -0.353 0.000 1.275 183 A CA -0.201 51.635 52.037 -0.336 0.000 0.842 183 A CB -0.018 18.856 19.000 -0.211 0.000 1.280 183 A HN 0.094 nan 8.150 nan 0.000 0.508 184 Y N -1.482 118.708 120.300 -0.182 0.000 2.300 184 Y HA 0.388 4.942 4.550 0.006 0.000 0.328 184 Y C 1.661 177.542 175.900 -0.032 0.000 1.270 184 Y CA 0.281 58.338 58.100 -0.071 0.000 1.352 184 Y CB 0.771 39.194 38.460 -0.062 0.000 1.286 184 Y HN 0.663 nan 8.280 nan 0.000 0.536 185 A N 0.863 123.797 122.820 0.189 0.000 2.032 185 A HA -0.248 4.076 4.320 0.007 0.000 0.221 185 A C 1.999 179.628 177.584 0.075 0.000 1.165 185 A CA 1.902 54.003 52.037 0.107 0.000 0.645 185 A CB -0.765 18.294 19.000 0.099 0.000 0.807 185 A HN 0.960 nan 8.150 nan 0.000 0.453 186 E N 0.172 120.426 120.200 0.091 0.000 2.219 186 E HA -0.188 4.167 4.350 0.007 0.000 0.198 186 E C 1.507 178.132 176.600 0.042 0.000 0.998 186 E CA 1.508 57.946 56.400 0.063 0.000 0.818 186 E CB -0.245 29.503 29.700 0.079 0.000 0.741 186 E HN 0.856 nan 8.360 nan 0.000 0.477 187 I N -2.773 117.792 120.570 -0.009 0.000 3.941 187 I HA 0.402 4.576 4.170 0.007 0.000 0.335 187 I C 0.506 176.577 176.117 -0.077 0.000 1.402 187 I CA -0.595 60.648 61.300 -0.095 0.000 1.112 187 I CB 0.432 38.231 38.000 -0.335 0.000 1.043 187 I HN -0.106 nan 8.210 nan 0.000 0.395 188 A N 2.061 124.868 122.820 -0.022 0.000 2.407 188 A HA 0.571 4.895 4.320 0.007 0.000 0.248 188 A C 0.090 177.660 177.584 -0.022 0.000 1.082 188 A CA -0.288 51.747 52.037 -0.004 0.000 0.785 188 A CB 0.394 19.420 19.000 0.043 0.000 1.020 188 A HN 0.336 nan 8.150 nan 0.000 0.489 189 R N 1.743 122.220 120.500 -0.038 0.000 2.604 189 R HA 0.352 4.697 4.340 0.007 0.000 0.287 189 R C -2.258 174.051 176.300 0.016 0.000 0.970 189 R CA -2.242 53.825 56.100 -0.054 0.000 0.946 189 R CB 0.587 30.786 30.300 -0.169 0.000 1.127 189 R HN 0.398 nan 8.270 nan 0.000 0.473 190 P HA -0.118 nan 4.420 nan 0.000 0.219 190 P C -0.617 176.688 177.300 0.007 0.000 1.150 190 P CA 1.379 64.488 63.100 0.016 0.000 0.814 190 P CB 0.408 32.129 31.700 0.036 0.000 0.787 191 D N -4.094 116.316 120.400 0.016 0.000 2.779 191 D HA 0.040 4.684 4.640 0.007 0.000 0.331 191 D C -0.370 175.944 176.300 0.023 0.000 1.331 191 D CA -0.645 53.364 54.000 0.014 0.000 0.866 191 D CB -0.467 40.342 40.800 0.016 0.000 1.409 191 D HN -0.238 nan 8.370 nan 0.000 0.486 192 D N -0.919 119.494 120.400 0.022 0.000 2.392 192 D HA -0.090 4.554 4.640 0.007 0.000 0.228 192 D C 1.185 177.505 176.300 0.035 0.000 1.003 192 D CA 0.997 55.015 54.000 0.030 0.000 0.917 192 D CB -0.448 40.368 40.800 0.026 0.000 0.890 192 D HN 0.291 nan 8.370 nan 0.000 0.532 193 S N -0.745 114.974 115.700 0.032 0.000 2.528 193 S HA 0.022 4.497 4.470 0.007 0.000 0.219 193 S C 0.782 175.407 174.600 0.043 0.000 0.985 193 S CA -0.611 57.608 58.200 0.033 0.000 0.914 193 S CB -0.372 62.843 63.200 0.026 0.000 0.776 193 S HN 0.219 nan 8.310 nan 0.000 0.526 194 L N 3.436 124.690 121.223 0.052 0.000 2.312 194 L HA 0.382 4.726 4.340 0.007 0.000 0.287 194 L C 0.161 177.078 176.870 0.077 0.000 1.091 194 L CA -0.331 54.550 54.840 0.069 0.000 0.846 194 L CB 0.089 42.197 42.059 0.082 0.000 1.219 194 L HN 0.269 nan 8.230 nan 0.000 0.439 195 E N 6.429 126.670 120.200 0.070 0.000 2.480 195 E HA 0.073 4.427 4.350 0.007 0.000 0.258 195 E C -2.150 174.506 176.600 0.093 0.000 0.984 195 E CA -1.349 55.092 56.400 0.067 0.000 0.930 195 E CB 0.586 30.310 29.700 0.040 0.000 0.936 195 E HN 0.459 nan 8.360 nan 0.000 0.466 196 P HA -0.039 nan 4.420 nan 0.000 0.272 196 P C -0.074 177.301 177.300 0.126 0.000 1.223 196 P CA -0.127 63.056 63.100 0.138 0.000 0.784 196 P CB 0.373 32.144 31.700 0.119 0.000 0.923 197 F N 2.295 122.265 119.950 0.034 0.000 2.120 197 F HA -0.240 4.290 4.527 0.005 0.000 0.300 197 F C 1.840 177.603 175.800 -0.061 0.000 1.095 197 F CA 1.595 59.557 58.000 -0.064 0.000 1.249 197 F CB -0.599 38.256 39.000 -0.241 0.000 0.995 197 F HN 0.255 nan 8.300 nan 0.000 0.480 198 F N 1.108 120.965 119.950 -0.155 0.000 2.325 198 F HA -0.092 4.439 4.527 0.007 0.000 0.299 198 F C 1.875 177.545 175.800 -0.216 0.000 1.090 198 F CA 1.809 59.667 58.000 -0.237 0.000 1.392 198 F CB -0.520 38.437 39.000 -0.072 0.000 1.053 198 F HN -0.021 nan 8.300 nan 0.000 0.521 199 D N -0.862 119.541 120.400 0.004 0.000 2.144 199 D HA -0.156 4.488 4.640 0.007 0.000 0.200 199 D C 2.346 178.551 176.300 -0.159 0.000 0.978 199 D CA 1.554 55.547 54.000 -0.011 0.000 0.833 199 D CB -0.181 40.654 40.800 0.057 0.000 0.961 199 D HN 0.144 nan 8.370 nan 0.000 0.470 200 S N 0.261 115.814 115.700 -0.243 0.000 2.368 200 S HA -0.107 4.367 4.470 0.007 0.000 0.224 200 S C 1.772 176.132 174.600 -0.400 0.000 1.029 200 S CA 0.307 58.341 58.200 -0.276 0.000 0.988 200 S CB -0.275 62.768 63.200 -0.262 0.000 0.838 200 S HN 0.171 nan 8.310 nan 0.000 0.462 201 L N 2.068 122.891 121.223 -0.667 0.000 2.012 201 L HA -0.075 4.269 4.340 0.007 0.000 0.210 201 L C 2.170 178.750 176.870 -0.483 0.000 1.073 201 L CA 1.721 56.145 54.840 -0.693 0.000 0.748 201 L CB -0.733 40.716 42.059 -1.017 0.000 0.891 201 L HN 0.145 nan 8.230 nan 0.000 0.431 202 V N -0.279 119.353 119.914 -0.470 0.000 2.379 202 V HA -0.259 3.865 4.120 0.007 0.000 0.245 202 V C 2.602 178.583 176.094 -0.187 0.000 1.044 202 V CA 1.995 64.126 62.300 -0.281 0.000 1.036 202 V CB -0.732 30.993 31.823 -0.163 0.000 0.664 202 V HN 0.527 nan 8.190 nan 0.000 0.453 203 K N -0.124 120.175 120.400 -0.169 0.000 2.148 203 K HA -0.180 4.145 4.320 0.007 0.000 0.204 203 K C 2.048 178.558 176.600 -0.151 0.000 1.050 203 K CA 1.455 57.667 56.287 -0.126 0.000 0.942 203 K CB -0.005 32.439 32.500 -0.094 0.000 0.724 203 K HN 0.533 nan 8.250 nan 0.000 0.446 204 Q N -0.047 119.643 119.800 -0.184 0.000 2.408 204 Q HA 0.014 4.358 4.340 0.007 0.000 0.205 204 Q C 0.478 176.354 176.000 -0.207 0.000 0.919 204 Q CA 0.759 56.457 55.803 -0.174 0.000 0.932 204 Q CB 1.017 29.662 28.738 -0.157 0.000 1.058 204 Q HN 0.384 nan 8.270 nan 0.000 0.517 205 T N -4.016 110.393 114.554 -0.243 0.000 2.645 205 T HA 0.278 4.632 4.350 0.007 0.000 0.273 205 T C 0.030 174.525 174.700 -0.342 0.000 0.960 205 T CA -0.711 61.235 62.100 -0.257 0.000 1.051 205 T CB 0.719 69.499 68.868 -0.146 0.000 1.366 205 T HN 0.031 nan 8.240 nan 0.000 0.536 206 H N -1.139 117.909 119.070 -0.037 0.000 2.586 206 H HA 0.481 5.041 4.556 0.008 0.000 0.273 206 H C 0.264 175.590 175.328 -0.004 0.000 0.997 206 H CA -0.256 55.784 56.048 -0.014 0.000 1.177 206 H CB 0.087 29.850 29.762 0.002 0.000 1.471 206 H HN 0.254 nan 8.280 nan 0.000 0.538 207 V N 3.344 123.283 119.914 0.041 0.000 2.557 207 V HA -0.020 4.104 4.120 0.007 0.000 0.301 207 V C -1.785 174.336 176.094 0.045 0.000 1.026 207 V CA -1.147 61.172 62.300 0.032 0.000 1.137 207 V CB 0.352 32.139 31.823 -0.061 0.000 0.917 207 V HN 0.173 nan 8.190 nan 0.000 0.484 208 P HA -0.006 nan 4.420 nan 0.000 0.265 208 P C 0.075 177.485 177.300 0.183 0.000 1.187 208 P CA 0.042 63.219 63.100 0.128 0.000 0.766 208 P CB 0.250 32.032 31.700 0.137 0.000 0.820 209 N N 3.593 122.410 118.700 0.195 0.000 3.103 209 N HA 0.174 4.918 4.740 0.007 0.000 0.305 209 N C -1.004 174.696 175.510 0.316 0.000 1.232 209 N CA 0.325 53.574 53.050 0.331 0.000 1.190 209 N CB -1.072 37.559 38.487 0.240 0.000 1.461 209 N HN 0.296 nan 8.380 nan 0.000 0.538 210 L N 1.746 123.189 121.223 0.367 0.000 2.591 210 L HA 0.558 4.902 4.340 0.007 0.000 0.257 210 L C -1.820 175.158 176.870 0.180 0.000 0.935 210 L CA -0.915 54.001 54.840 0.127 0.000 0.873 210 L CB 0.980 43.059 42.059 0.034 0.000 1.397 210 L HN 0.161 nan 8.230 nan 0.000 0.414 211 F N 1.480 121.355 119.950 -0.125 0.000 2.626 211 F HA 0.909 5.441 4.527 0.008 0.000 0.311 211 F C -0.987 174.735 175.800 -0.131 0.000 1.088 211 F CA -0.575 57.344 58.000 -0.136 0.000 0.949 211 F CB 1.801 40.667 39.000 -0.223 0.000 1.322 211 F HN 0.445 nan 8.300 nan 0.000 0.461 212 S N 1.933 117.648 115.700 0.024 0.000 2.541 212 S HA 0.850 5.324 4.470 0.007 0.000 0.280 212 S C -1.579 173.066 174.600 0.075 0.000 1.112 212 S CA -0.816 57.299 58.200 -0.142 0.000 0.925 212 S CB 1.782 64.729 63.200 -0.421 0.000 1.067 212 S HN 0.865 nan 8.310 nan 0.000 0.479 213 L N 2.048 123.292 121.223 0.036 0.000 2.356 213 L HA 0.573 4.917 4.340 0.007 0.000 0.277 213 L C -0.347 176.627 176.870 0.173 0.000 0.996 213 L CA -0.443 54.471 54.840 0.123 0.000 0.822 213 L CB 2.032 44.166 42.059 0.125 0.000 1.256 213 L HN 0.803 nan 8.230 nan 0.000 0.413 214 Q N 4.738 124.644 119.800 0.177 0.000 2.413 214 Q HA 0.490 4.834 4.340 0.007 0.000 0.258 214 Q C -1.621 174.329 176.000 -0.082 0.000 1.037 214 Q CA -0.525 55.357 55.803 0.132 0.000 0.764 214 Q CB 1.148 29.930 28.738 0.074 0.000 1.217 214 Q HN 0.621 nan 8.270 nan 0.000 0.490 215 L N 3.376 124.490 121.223 -0.182 0.000 2.275 215 L HA 0.478 4.822 4.340 0.007 0.000 0.288 215 L C -0.662 176.017 176.870 -0.318 0.000 1.046 215 L CA -0.871 53.655 54.840 -0.523 0.000 0.805 215 L CB 1.297 42.937 42.059 -0.699 0.000 1.193 215 L HN 0.679 nan 8.230 nan 0.000 0.426 216 c N 3.221 121.666 118.600 -0.257 0.000 2.225 216 c HA 0.501 5.075 4.570 0.007 0.000 0.323 216 c C 1.048 175.164 174.090 0.044 0.000 1.164 216 c CA -0.964 55.326 56.329 -0.064 0.000 1.565 216 c CB 0.108 42.594 42.510 -0.041 0.000 2.124 216 c HN 0.925 nan 8.230 nan 0.000 0.461 217 G N 1.799 110.617 108.800 0.030 0.000 2.432 217 G HA2 0.454 4.418 3.960 0.007 0.000 0.257 217 G HA3 0.454 4.418 3.960 0.007 0.000 0.257 217 G C 0.807 175.639 174.900 -0.114 0.000 1.238 217 G CA 0.221 45.336 45.100 0.025 0.000 0.838 217 G HN 0.959 nan 8.290 nan 0.000 0.547 218 A N 1.015 123.683 122.820 -0.254 0.000 2.016 218 A HA 0.401 4.725 4.320 0.007 0.000 0.217 218 A C 2.176 179.375 177.584 -0.642 0.000 1.162 218 A CA 1.635 53.325 52.037 -0.579 0.000 0.662 218 A CB -0.465 17.940 19.000 -0.990 0.000 0.812 218 A HN 2.307 nan 8.150 nan 0.000 0.450 219 G N -2.344 106.256 108.800 -0.334 0.000 2.175 219 G HA2 -0.212 3.752 3.960 0.007 0.000 0.244 219 G HA3 -0.212 3.752 3.960 0.007 0.000 0.244 219 G C 0.117 175.103 174.900 0.144 0.000 0.982 219 G CA 0.478 45.543 45.100 -0.059 0.000 0.641 219 G HN 1.517 nan 8.290 nan 0.000 0.527 220 F N -2.443 117.552 119.950 0.074 0.000 2.686 220 F HA 0.781 5.312 4.527 0.007 0.000 0.311 220 F C -2.992 172.816 175.800 0.013 0.000 1.128 220 F CA -2.965 55.061 58.000 0.044 0.000 0.946 220 F CB 0.273 39.295 39.000 0.036 0.000 1.336 220 F HN -0.066 nan 8.300 nan 0.000 0.457 221 P HA 0.308 nan 4.420 nan 0.000 0.268 221 P C -1.102 176.291 177.300 0.154 0.000 1.204 221 P CA 0.168 63.329 63.100 0.102 0.000 0.768 221 P CB 0.628 32.370 31.700 0.071 0.000 0.842 222 L N 3.508 124.763 121.223 0.054 0.000 2.319 222 L HA 0.368 4.713 4.340 0.007 0.000 0.281 222 L C 0.843 177.734 176.870 0.035 0.000 1.005 222 L CA -0.954 53.922 54.840 0.060 0.000 0.828 222 L CB 1.309 43.369 42.059 0.002 0.000 1.227 222 L HN 0.407 nan 8.230 nan 0.000 0.415 223 N N 1.561 120.286 118.700 0.043 0.000 2.290 223 N HA -0.043 4.701 4.740 0.007 0.000 0.269 223 N C 0.683 176.197 175.510 0.007 0.000 1.295 223 N CA -0.320 52.740 53.050 0.017 0.000 0.932 223 N CB 0.330 38.827 38.487 0.016 0.000 1.128 223 N HN 0.620 nan 8.380 nan 0.000 0.532 224 Q N -1.082 118.714 119.800 -0.006 0.000 2.124 224 Q HA -0.099 4.246 4.340 0.007 0.000 0.202 224 Q C 1.142 177.141 176.000 -0.002 0.000 0.977 224 Q CA 1.557 57.352 55.803 -0.013 0.000 0.850 224 Q CB -0.067 28.654 28.738 -0.029 0.000 0.901 224 Q HN 0.714 nan 8.270 nan 0.000 0.429 225 S N 0.372 116.074 115.700 0.003 0.000 2.406 225 S HA -0.050 4.424 4.470 0.007 0.000 0.224 225 S C 1.476 176.089 174.600 0.022 0.000 1.030 225 S CA 0.762 58.967 58.200 0.008 0.000 0.958 225 S CB -0.002 63.201 63.200 0.004 0.000 0.811 225 S HN 0.416 nan 8.310 nan 0.000 0.489 226 E N 0.738 120.956 120.200 0.029 0.000 2.106 226 E HA -0.070 4.284 4.350 0.007 0.000 0.192 226 E C 1.939 178.562 176.600 0.039 0.000 0.984 226 E CA 0.922 57.348 56.400 0.044 0.000 0.806 226 E CB -0.183 29.558 29.700 0.068 0.000 0.750 226 E HN 0.244 nan 8.360 nan 0.000 0.458 227 V N 1.154 121.086 119.914 0.030 0.000 2.970 227 V HA -0.110 4.014 4.120 0.007 0.000 0.260 227 V C 1.661 177.785 176.094 0.050 0.000 1.100 227 V CA 0.999 63.315 62.300 0.025 0.000 1.122 227 V CB -0.146 31.685 31.823 0.014 0.000 0.721 227 V HN 0.228 nan 8.190 nan 0.000 0.483 228 L N -0.313 120.943 121.223 0.055 0.000 2.375 228 L HA 0.203 4.547 4.340 0.007 0.000 0.215 228 L C 2.341 179.247 176.870 0.061 0.000 1.108 228 L CA 1.067 55.953 54.840 0.078 0.000 0.830 228 L CB -0.412 41.683 42.059 0.059 0.000 0.959 228 L HN 0.373 nan 8.230 nan 0.000 0.457 229 A N -1.489 121.355 122.820 0.041 0.000 2.252 229 A HA 0.110 4.434 4.320 0.007 0.000 0.213 229 A C 1.196 178.794 177.584 0.023 0.000 1.188 229 A CA 0.005 52.060 52.037 0.031 0.000 0.863 229 A CB 0.149 19.166 19.000 0.028 0.000 0.893 229 A HN 0.193 nan 8.150 nan 0.000 0.495 230 S N 0.195 115.908 115.700 0.022 0.000 2.565 230 S HA 0.427 4.901 4.470 0.007 0.000 0.274 230 S C -0.099 174.498 174.600 -0.005 0.000 1.309 230 S CA -0.344 57.865 58.200 0.014 0.000 1.043 230 S CB 0.724 63.934 63.200 0.016 0.000 0.939 230 S HN 0.227 nan 8.310 nan 0.000 0.504 231 V N 5.144 125.053 119.914 -0.008 0.000 2.455 231 V HA 0.331 4.456 4.120 0.007 0.000 0.273 231 V C 1.469 177.562 176.094 -0.003 0.000 1.045 231 V CA 0.381 62.669 62.300 -0.020 0.000 0.976 231 V CB 0.786 32.595 31.823 -0.024 0.000 0.993 231 V HN 1.103 nan 8.190 nan 0.000 0.475 232 G N 2.863 111.669 108.800 0.011 0.000 3.088 232 G HA2 0.554 4.518 3.960 0.007 0.000 0.217 232 G HA3 0.554 4.518 3.960 0.007 0.000 0.217 232 G C 0.552 175.494 174.900 0.071 0.000 1.159 232 G CA 0.585 45.762 45.100 0.128 0.000 0.760 232 G HN 1.262 nan 8.290 nan 0.000 0.550 233 G N -1.110 107.679 108.800 -0.017 0.000 2.339 233 G HA2 0.375 4.339 3.960 0.007 0.000 0.275 233 G HA3 0.375 4.339 3.960 0.007 0.000 0.275 233 G C -1.318 173.554 174.900 -0.047 0.000 1.323 233 G CA -0.155 44.903 45.100 -0.070 0.000 0.927 233 G HN 0.620 nan 8.290 nan 0.000 0.486 234 S N -0.310 115.370 115.700 -0.034 0.000 2.547 234 S HA 0.707 5.181 4.470 0.007 0.000 0.281 234 S C -0.478 174.147 174.600 0.042 0.000 1.118 234 S CA -0.448 57.757 58.200 0.009 0.000 0.947 234 S CB 1.693 64.906 63.200 0.022 0.000 1.053 234 S HN 0.851 nan 8.310 nan 0.000 0.482 235 M N 4.681 124.307 119.600 0.044 0.000 2.043 235 M HA 0.490 4.974 4.480 0.007 0.000 0.322 235 M C -1.778 174.567 176.300 0.076 0.000 0.962 235 M CA -0.675 54.660 55.300 0.058 0.000 0.927 235 M CB 0.260 32.863 32.600 0.006 0.000 1.466 235 M HN 0.447 nan 8.290 nan 0.000 0.412 236 I N 6.515 127.139 120.570 0.089 0.000 2.297 236 I HA 0.276 4.451 4.170 0.007 0.000 0.291 236 I C -0.117 176.009 176.117 0.016 0.000 1.033 236 I CA -0.534 60.770 61.300 0.007 0.000 1.253 236 I CB 0.583 38.527 38.000 -0.092 0.000 1.396 236 I HN 0.604 nan 8.210 nan 0.000 0.476 237 I N 5.514 126.117 120.570 0.054 0.000 2.337 237 I HA 0.293 4.467 4.170 0.007 0.000 0.291 237 I C 1.277 177.450 176.117 0.094 0.000 1.046 237 I CA 0.130 61.529 61.300 0.164 0.000 1.324 237 I CB 0.401 38.507 38.000 0.177 0.000 1.409 237 I HN 0.895 nan 8.210 nan 0.000 0.494 238 G N 4.403 113.301 108.800 0.163 0.000 2.141 238 G HA2 -0.092 3.872 3.960 0.007 0.000 0.242 238 G HA3 -0.092 3.872 3.960 0.007 0.000 0.242 238 G C 0.364 175.229 174.900 -0.059 0.000 0.982 238 G CA -0.067 45.100 45.100 0.112 0.000 0.662 238 G HN 1.181 nan 8.290 nan 0.000 0.527 239 G N -1.280 107.316 108.800 -0.340 0.000 2.488 239 G HA2 0.622 4.586 3.960 0.007 0.000 0.301 239 G HA3 0.622 4.586 3.960 0.007 0.000 0.301 239 G C -1.442 173.166 174.900 -0.487 0.000 1.339 239 G CA -0.549 44.222 45.100 -0.548 0.000 0.803 239 G HN 0.748 nan 8.290 nan 0.000 0.482 240 I N 1.273 121.687 120.570 -0.260 0.000 2.418 240 I HA 0.295 4.469 4.170 0.007 0.000 0.287 240 I C -1.201 174.940 176.117 0.039 0.000 1.008 240 I CA -0.642 60.623 61.300 -0.058 0.000 1.104 240 I CB 2.079 40.046 38.000 -0.054 0.000 1.264 240 I HN 0.355 nan 8.210 nan 0.000 0.438 241 D N 5.887 126.384 120.400 0.162 0.000 2.329 241 D HA 0.155 4.799 4.640 0.007 0.000 0.232 241 D C 0.899 177.212 176.300 0.021 0.000 1.088 241 D CA -0.259 53.836 54.000 0.158 0.000 0.835 241 D CB 0.913 41.824 40.800 0.185 0.000 1.078 241 D HN 0.517 nan 8.370 nan 0.000 0.495 242 H N 1.816 121.000 119.070 0.190 0.000 2.545 242 H HA -0.078 4.482 4.556 0.007 0.000 0.282 242 H C 1.766 176.933 175.328 -0.270 0.000 1.020 242 H CA 0.872 56.895 56.048 -0.041 0.000 1.243 242 H CB 0.258 29.984 29.762 -0.060 0.000 1.377 242 H HN 0.392 nan 8.280 nan 0.000 0.581 243 S N 0.385 116.048 115.700 -0.062 0.000 2.561 243 S HA 0.025 4.499 4.470 0.007 0.000 0.225 243 S C 1.819 176.324 174.600 -0.159 0.000 0.977 243 S CA 0.071 58.208 58.200 -0.105 0.000 0.926 243 S CB -0.385 62.785 63.200 -0.049 0.000 0.769 243 S HN 0.281 nan 8.310 nan 0.000 0.533 244 L N 0.362 121.440 121.223 -0.242 0.000 2.592 244 L HA 0.329 4.673 4.340 0.007 0.000 0.227 244 L C 0.295 177.055 176.870 -0.183 0.000 1.127 244 L CA -0.224 54.413 54.840 -0.338 0.000 0.884 244 L CB -0.374 41.227 42.059 -0.765 0.000 1.065 244 L HN 0.562 nan 8.230 nan 0.000 0.457 245 Y N -2.442 117.739 120.300 -0.198 0.000 2.625 245 Y HA 0.677 5.231 4.550 0.007 0.000 0.338 245 Y C -0.349 175.571 175.900 0.033 0.000 1.123 245 Y CA -1.644 56.441 58.100 -0.025 0.000 1.046 245 Y CB 0.841 39.366 38.460 0.109 0.000 1.299 245 Y HN -0.092 nan 8.280 nan 0.000 0.464 246 T N -0.842 113.807 114.554 0.159 0.000 2.932 246 T HA 0.789 5.143 4.350 0.007 0.000 0.289 246 T C 0.424 175.245 174.700 0.202 0.000 1.039 246 T CA -0.205 61.928 62.100 0.056 0.000 1.024 246 T CB 1.086 69.985 68.868 0.051 0.000 1.090 246 T HN 2.296 nan 8.240 nan 0.000 0.496 247 G N 1.578 110.455 108.800 0.128 0.000 2.598 247 G HA2 -0.086 3.878 3.960 0.007 0.000 0.244 247 G HA3 -0.086 3.878 3.960 0.007 0.000 0.244 247 G C -0.193 174.873 174.900 0.276 0.000 1.302 247 G CA -0.263 44.945 45.100 0.180 0.000 0.903 247 G HN 1.244 nan 8.290 nan 0.000 0.575 248 S N -0.409 115.435 115.700 0.240 0.000 2.578 248 S HA 0.648 5.122 4.470 0.007 0.000 0.283 248 S C 0.466 175.115 174.600 0.081 0.000 1.195 248 S CA -0.570 57.721 58.200 0.152 0.000 1.050 248 S CB 1.341 64.543 63.200 0.004 0.000 1.012 248 S HN 0.633 nan 8.310 nan 0.000 0.511 249 L N 2.228 123.374 121.223 -0.128 0.000 2.305 249 L HA 0.376 4.720 4.340 0.007 0.000 0.281 249 L C -1.069 175.456 176.870 -0.575 0.000 1.085 249 L CA -0.255 54.359 54.840 -0.375 0.000 0.813 249 L CB 0.467 42.217 42.059 -0.515 0.000 1.157 249 L HN 0.638 nan 8.230 nan 0.000 0.436 250 W N 2.638 123.540 121.300 -0.664 0.000 2.587 250 W HA 0.455 5.119 4.660 0.007 0.000 0.324 250 W C -0.709 175.173 176.519 -1.063 0.000 1.040 250 W CA -0.310 56.484 57.345 -0.918 0.000 1.222 250 W CB 1.015 29.631 29.460 -1.405 0.000 1.381 250 W HN 0.204 nan 8.180 nan 0.000 0.483 251 Y N 1.596 121.689 120.300 -0.344 0.000 2.360 251 Y HA 0.526 5.080 4.550 0.007 0.000 0.337 251 Y C 0.621 176.651 175.900 0.217 0.000 1.039 251 Y CA -0.738 57.314 58.100 -0.080 0.000 1.109 251 Y CB 1.959 40.370 38.460 -0.081 0.000 1.201 251 Y HN 0.173 nan 8.280 nan 0.000 0.458 252 T N 4.670 119.526 114.554 0.503 0.000 2.856 252 T HA 0.491 4.845 4.350 0.007 0.000 0.283 252 T C -2.854 172.027 174.700 0.301 0.000 1.008 252 T CA -2.652 59.737 62.100 0.481 0.000 0.997 252 T CB 1.115 70.254 68.868 0.450 0.000 0.992 252 T HN 0.253 nan 8.240 nan 0.000 0.454 253 P HA 0.236 nan 4.420 nan 0.000 0.268 253 P C -0.564 176.845 177.300 0.181 0.000 1.205 253 P CA -0.070 63.134 63.100 0.173 0.000 0.771 253 P CB 0.304 32.090 31.700 0.142 0.000 0.858 254 I N 3.931 124.607 120.570 0.177 0.000 2.363 254 I HA 0.137 4.311 4.170 0.007 0.000 0.292 254 I C 1.942 178.161 176.117 0.170 0.000 1.075 254 I CA 0.008 61.438 61.300 0.217 0.000 1.333 254 I CB 0.584 38.742 38.000 0.264 0.000 1.415 254 I HN 0.453 nan 8.210 nan 0.000 0.502 255 R N 5.855 126.470 120.500 0.190 0.000 2.081 255 R HA -0.009 4.335 4.340 0.007 0.000 0.235 255 R C 0.772 177.140 176.300 0.114 0.000 1.131 255 R CA 1.306 57.498 56.100 0.154 0.000 0.960 255 R CB 0.288 30.700 30.300 0.185 0.000 0.856 255 R HN 0.614 nan 8.270 nan 0.000 0.436 256 R N 0.113 120.711 120.500 0.163 0.000 2.566 256 R HA 0.104 4.448 4.340 0.007 0.000 0.271 256 R C -1.624 174.757 176.300 0.135 0.000 1.071 256 R CA -0.488 55.651 56.100 0.064 0.000 0.915 256 R CB 1.581 31.842 30.300 -0.065 0.000 1.228 256 R HN 0.086 nan 8.270 nan 0.000 0.449 257 E N 5.217 125.330 120.200 -0.145 0.000 1.814 257 E HA 0.084 4.438 4.350 0.007 0.000 0.264 257 E C -0.238 176.255 176.600 -0.178 0.000 1.179 257 E CA -0.019 56.037 56.400 -0.574 0.000 0.972 257 E CB 0.291 29.403 29.700 -0.979 0.000 1.077 257 E HN 0.514 nan 8.360 nan 0.000 0.417 258 W N 2.094 123.316 121.300 -0.130 0.000 4.500 258 W HA 0.149 4.812 4.660 0.006 0.000 0.166 258 W C -0.488 175.990 176.519 -0.068 0.000 3.462 258 W CA -0.263 57.031 57.345 -0.085 0.000 1.183 258 W CB -0.393 28.988 29.460 -0.132 0.000 2.096 258 W HN 0.072 nan 8.180 nan 0.000 0.378 259 Y N 0.761 120.878 120.300 -0.305 0.000 2.340 259 Y HA 0.354 4.909 4.550 0.008 0.000 0.327 259 Y C -0.110 175.728 175.900 -0.103 0.000 1.321 259 Y CA -0.455 57.446 58.100 -0.332 0.000 1.433 259 Y CB 0.088 38.205 38.460 -0.571 0.000 1.373 259 Y HN -0.151 nan 8.280 nan 0.000 0.538 260 Y N 0.897 121.398 120.300 0.334 0.000 2.568 260 Y HA 0.112 4.666 4.550 0.007 0.000 0.338 260 Y C 0.396 176.453 175.900 0.261 0.000 1.245 260 Y CA -0.329 57.983 58.100 0.353 0.000 1.667 260 Y CB -0.251 38.441 38.460 0.386 0.000 1.568 260 Y HN 0.421 nan 8.280 nan 0.000 0.471 261 E N 3.059 123.474 120.200 0.358 0.000 2.259 261 E HA 0.465 4.819 4.350 0.007 0.000 0.281 261 E C -0.774 175.989 176.600 0.271 0.000 1.027 261 E CA -0.581 55.998 56.400 0.298 0.000 0.838 261 E CB 0.851 30.811 29.700 0.433 0.000 1.066 261 E HN 0.432 nan 8.360 nan 0.000 0.401 262 V N 1.589 121.628 119.914 0.208 0.000 3.158 262 V HA 0.644 4.768 4.120 0.007 0.000 0.311 262 V C -0.512 175.663 176.094 0.136 0.000 1.181 262 V CA -1.004 61.400 62.300 0.173 0.000 1.054 262 V CB 1.676 33.593 31.823 0.157 0.000 1.085 262 V HN 0.620 nan 8.190 nan 0.000 0.446 263 I N 1.700 122.333 120.570 0.105 0.000 2.418 263 I HA 0.488 4.663 4.170 0.007 0.000 0.287 263 I C -0.748 175.391 176.117 0.037 0.000 1.008 263 I CA -0.443 60.911 61.300 0.091 0.000 1.104 263 I CB 1.883 39.944 38.000 0.102 0.000 1.264 263 I HN 0.499 nan 8.210 nan 0.000 0.438 264 I N 6.652 127.251 120.570 0.048 0.000 2.342 264 I HA 0.123 4.297 4.170 0.007 0.000 0.291 264 I C 1.114 177.289 176.117 0.097 0.000 1.010 264 I CA -0.276 61.025 61.300 0.002 0.000 1.308 264 I CB 1.632 39.617 38.000 -0.026 0.000 1.400 264 I HN 0.500 nan 8.210 nan 0.000 0.488 265 V N 2.873 122.816 119.914 0.047 0.000 3.643 265 V HA 0.399 4.524 4.120 0.007 0.000 0.280 265 V C 0.502 176.643 176.094 0.077 0.000 1.351 265 V CA 0.064 62.414 62.300 0.084 0.000 1.073 265 V CB -0.085 31.757 31.823 0.031 0.000 0.863 265 V HN 0.879 nan 8.190 nan 0.000 0.436 266 R N -0.306 120.188 120.500 -0.010 0.000 2.604 266 R HA 0.659 5.003 4.340 0.007 0.000 0.261 266 R C -2.485 173.663 176.300 -0.254 0.000 1.080 266 R CA -0.366 55.646 56.100 -0.148 0.000 0.917 266 R CB 2.574 32.540 30.300 -0.556 0.000 1.252 266 R HN 0.057 nan 8.270 nan 0.000 0.456 267 V N 2.924 122.632 119.914 -0.342 0.000 2.588 267 V HA 0.497 4.621 4.120 0.007 0.000 0.304 267 V C -0.762 175.244 176.094 -0.146 0.000 1.042 267 V CA -0.716 61.382 62.300 -0.337 0.000 0.877 267 V CB 1.998 33.433 31.823 -0.646 0.000 0.996 267 V HN 0.787 nan 8.190 nan 0.000 0.425 268 E N 4.374 124.537 120.200 -0.062 0.000 2.266 268 E HA 0.599 4.953 4.350 0.007 0.000 0.268 268 E C -1.520 175.073 176.600 -0.012 0.000 0.879 268 E CA -0.868 55.518 56.400 -0.022 0.000 0.762 268 E CB 2.813 32.531 29.700 0.031 0.000 1.199 268 E HN 0.357 nan 8.360 nan 0.000 0.422 269 I N 3.067 123.637 120.570 0.000 0.000 2.382 269 I HA 0.189 4.363 4.170 0.007 0.000 0.285 269 I C -0.150 175.993 176.117 0.044 0.000 1.007 269 I CA -0.722 60.593 61.300 0.026 0.000 1.142 269 I CB 0.728 38.737 38.000 0.014 0.000 1.289 269 I HN 0.579 nan 8.210 nan 0.000 0.453 270 N N 5.250 123.993 118.700 0.072 0.000 2.716 270 N HA -0.215 4.529 4.740 0.007 0.000 0.250 270 N C 1.243 176.778 175.510 0.042 0.000 1.033 270 N CA 1.326 54.417 53.050 0.067 0.000 0.727 270 N CB -0.844 37.688 38.487 0.074 0.000 0.950 270 N HN 1.115 nan 8.380 nan 0.000 0.541 271 G N -0.999 107.820 108.800 0.033 0.000 2.245 271 G HA2 -0.390 3.574 3.960 0.007 0.000 0.264 271 G HA3 -0.390 3.574 3.960 0.007 0.000 0.264 271 G C -0.053 174.847 174.900 0.000 0.000 0.985 271 G CA 0.722 45.834 45.100 0.019 0.000 0.625 271 G HN 0.691 nan 8.290 nan 0.000 0.536 272 Q N 1.048 120.848 119.800 0.001 0.000 2.294 272 Q HA 0.426 4.771 4.340 0.007 0.000 0.257 272 Q C -0.400 175.586 176.000 -0.025 0.000 0.955 272 Q CA -0.622 55.173 55.803 -0.012 0.000 0.936 272 Q CB 0.576 29.310 28.738 -0.006 0.000 1.188 272 Q HN 0.237 nan 8.270 nan 0.000 0.420 273 D N 3.684 124.060 120.400 -0.041 0.000 2.487 273 D HA -0.101 4.544 4.640 0.007 0.000 0.243 273 D C 0.635 176.924 176.300 -0.018 0.000 1.154 273 D CA 0.042 54.011 54.000 -0.051 0.000 0.876 273 D CB 0.902 41.661 40.800 -0.069 0.000 1.161 273 D HN 0.626 nan 8.370 nan 0.000 0.478 274 L N 4.407 125.632 121.223 0.003 0.000 2.362 274 L HA -0.008 4.336 4.340 0.007 0.000 0.219 274 L C 1.516 178.423 176.870 0.062 0.000 1.134 274 L CA 1.157 56.020 54.840 0.039 0.000 0.807 274 L CB -0.748 41.349 42.059 0.062 0.000 0.927 274 L HN 0.821 nan 8.230 nan 0.000 0.447 275 K N -0.445 119.993 120.400 0.063 0.000 3.071 275 K HA -0.240 4.084 4.320 0.007 0.000 0.265 275 K C -0.377 176.222 176.600 -0.002 0.000 1.060 275 K CA 0.626 56.927 56.287 0.023 0.000 0.767 275 K CB -1.148 31.346 32.500 -0.010 0.000 1.241 275 K HN 0.411 nan 8.250 nan 0.000 0.486 276 M N 0.744 120.348 119.600 0.006 0.000 2.444 276 M HA 0.156 4.641 4.480 0.007 0.000 0.319 276 M C 0.268 176.384 176.300 -0.307 0.000 1.183 276 M CA -0.781 54.422 55.300 -0.161 0.000 1.032 276 M CB 0.863 33.333 32.600 -0.217 0.000 1.569 276 M HN 0.084 nan 8.290 nan 0.000 0.468 277 D N 1.410 121.648 120.400 -0.269 0.000 2.487 277 D HA -0.040 4.605 4.640 0.007 0.000 0.243 277 D C 1.063 177.106 176.300 -0.428 0.000 1.154 277 D CA -0.115 53.739 54.000 -0.242 0.000 0.876 277 D CB 0.925 41.623 40.800 -0.171 0.000 1.161 277 D HN 0.852 nan 8.370 nan 0.000 0.478 278 c N 3.590 121.988 118.600 -0.336 0.000 2.430 278 c HA -0.016 4.558 4.570 0.007 0.000 0.288 278 c C 2.186 176.138 174.090 -0.229 0.000 1.448 278 c CA 0.056 56.162 56.329 -0.372 0.000 1.784 278 c CB -0.842 41.657 42.510 -0.018 0.000 1.776 278 c HN 0.706 nan 8.230 nan 0.000 0.547 279 K N 0.892 121.204 120.400 -0.147 0.000 2.211 279 K HA -0.097 4.227 4.320 0.007 0.000 0.203 279 K C 2.028 178.611 176.600 -0.028 0.000 1.050 279 K CA 1.181 57.461 56.287 -0.012 0.000 0.945 279 K CB -0.123 32.395 32.500 0.031 0.000 0.732 279 K HN 0.469 nan 8.250 nan 0.000 0.451 280 E N -0.020 120.063 120.200 -0.194 0.000 2.153 280 E HA -0.188 4.166 4.350 0.007 0.000 0.194 280 E C 1.660 178.267 176.600 0.012 0.000 0.988 280 E CA 1.206 57.520 56.400 -0.144 0.000 0.811 280 E CB -0.250 29.306 29.700 -0.239 0.000 0.746 280 E HN 0.566 nan 8.360 nan 0.000 0.466 281 Y N 0.622 120.949 120.300 0.045 0.000 2.497 281 Y HA -0.026 4.528 4.550 0.007 0.000 0.292 281 Y C 1.321 177.248 175.900 0.045 0.000 1.137 281 Y CA 0.234 58.355 58.100 0.034 0.000 1.285 281 Y CB 0.205 38.671 38.460 0.009 0.000 0.991 281 Y HN 0.007 nan 8.280 nan 0.000 0.556 282 N N -1.009 117.813 118.700 0.203 0.000 2.351 282 N HA -0.010 4.734 4.740 0.007 0.000 0.254 282 N C -1.192 174.398 175.510 0.134 0.000 1.241 282 N CA -0.092 53.055 53.050 0.162 0.000 0.883 282 N CB 0.289 38.886 38.487 0.182 0.000 1.202 282 N HN 0.190 nan 8.380 nan 0.000 0.512 283 Y N 3.055 123.311 120.300 -0.073 0.000 2.425 283 Y HA 0.149 4.703 4.550 0.008 0.000 0.347 283 Y C 0.688 176.449 175.900 -0.231 0.000 0.976 283 Y CA -1.033 56.890 58.100 -0.296 0.000 1.190 283 Y CB 0.516 38.788 38.460 -0.313 0.000 1.136 283 Y HN 0.011 nan 8.280 nan 0.000 0.517 284 D N 3.932 123.884 120.400 -0.745 0.000 2.349 284 D HA 0.101 4.745 4.640 0.007 0.000 0.214 284 D C -0.580 175.719 176.300 -0.001 0.000 1.063 284 D CA 0.065 53.717 54.000 -0.581 0.000 0.847 284 D CB 0.059 40.548 40.800 -0.518 0.000 0.933 284 D HN 0.629 nan 8.370 nan 0.000 0.513 285 K N -2.348 118.034 120.400 -0.029 0.000 2.685 285 K HA 0.530 4.854 4.320 0.007 0.000 0.290 285 K C -1.643 174.955 176.600 -0.003 0.000 1.018 285 K CA -0.853 55.477 56.287 0.071 0.000 0.860 285 K CB 0.864 33.411 32.500 0.078 0.000 1.498 285 K HN -0.180 nan 8.250 nan 0.000 0.390 286 S N 1.093 116.815 115.700 0.037 0.000 2.561 286 S HA 0.663 5.137 4.470 0.007 0.000 0.303 286 S C -0.550 174.060 174.600 0.018 0.000 1.110 286 S CA -0.857 57.353 58.200 0.017 0.000 1.034 286 S CB 0.569 63.802 63.200 0.055 0.000 1.010 286 S HN 0.578 nan 8.310 nan 0.000 0.482 287 I N -0.676 119.882 120.570 -0.020 0.000 2.934 287 I HA 0.787 4.961 4.170 0.007 0.000 0.306 287 I C -1.246 174.933 176.117 0.104 0.000 1.110 287 I CA -1.301 60.016 61.300 0.029 0.000 1.019 287 I CB 1.852 39.779 38.000 -0.121 0.000 1.227 287 I HN 0.246 nan 8.210 nan 0.000 0.434 288 V N 2.781 122.825 119.914 0.215 0.000 2.350 288 V HA 0.386 4.510 4.120 0.007 0.000 0.276 288 V C -0.891 175.364 176.094 0.269 0.000 1.028 288 V CA 0.106 62.554 62.300 0.247 0.000 0.860 288 V CB 0.845 32.828 31.823 0.267 0.000 0.990 288 V HN 0.752 nan 8.190 nan 0.000 0.453 289 D N 2.937 123.448 120.400 0.185 0.000 2.402 289 D HA 0.227 4.871 4.640 0.007 0.000 0.252 289 D C 1.018 177.387 176.300 0.116 0.000 1.294 289 D CA -0.121 53.967 54.000 0.147 0.000 0.948 289 D CB 1.908 42.763 40.800 0.092 0.000 1.202 289 D HN 0.459 nan 8.370 nan 0.000 0.561 290 S N 1.341 117.101 115.700 0.100 0.000 2.515 290 S HA 0.026 4.500 4.470 0.007 0.000 0.231 290 S C 1.760 176.396 174.600 0.061 0.000 0.987 290 S CA 0.510 58.758 58.200 0.080 0.000 0.936 290 S CB 0.095 63.316 63.200 0.035 0.000 0.766 290 S HN 0.403 nan 8.310 nan 0.000 0.528 291 G N 0.394 109.215 108.800 0.036 0.000 3.088 291 G HA2 0.339 4.303 3.960 0.007 0.000 0.212 291 G HA3 0.339 4.303 3.960 0.007 0.000 0.212 291 G C -0.026 174.879 174.900 0.009 0.000 1.173 291 G CA -0.067 45.029 45.100 -0.007 0.000 0.779 291 G HN 0.470 nan 8.290 nan 0.000 0.540 292 T N -0.443 114.134 114.554 0.040 0.000 2.848 292 T HA 0.358 4.712 4.350 0.007 0.000 0.285 292 T C 1.159 175.891 174.700 0.053 0.000 0.995 292 T CA -0.417 61.704 62.100 0.036 0.000 0.970 292 T CB 2.087 70.972 68.868 0.027 0.000 0.976 292 T HN -0.050 nan 8.240 nan 0.000 0.441 293 T N 2.864 117.445 114.554 0.045 0.000 2.668 293 T HA -0.026 4.328 4.350 0.007 0.000 0.262 293 T C 1.102 175.831 174.700 0.048 0.000 1.045 293 T CA 1.034 63.167 62.100 0.056 0.000 1.152 293 T CB -0.143 68.749 68.868 0.040 0.000 0.864 293 T HN 0.440 nan 8.240 nan 0.000 0.419 294 N N 1.384 120.095 118.700 0.018 0.000 2.424 294 N HA 0.310 5.054 4.740 0.007 0.000 0.257 294 N C -0.655 174.854 175.510 -0.001 0.000 1.250 294 N CA -0.638 52.408 53.050 -0.006 0.000 0.946 294 N CB 0.197 38.655 38.487 -0.047 0.000 1.175 294 N HN 0.098 nan 8.380 nan 0.000 0.477 295 L N 1.290 122.503 121.223 -0.017 0.000 2.315 295 L HA 0.265 4.609 4.340 0.007 0.000 0.283 295 L C -0.179 176.676 176.870 -0.025 0.000 1.089 295 L CA 0.086 54.922 54.840 -0.008 0.000 0.833 295 L CB -0.215 41.835 42.059 -0.014 0.000 1.170 295 L HN 0.351 nan 8.230 nan 0.000 0.442 296 R N 6.014 126.502 120.500 -0.020 0.000 2.393 296 R HA 0.694 5.038 4.340 0.007 0.000 0.310 296 R C -1.218 175.080 176.300 -0.003 0.000 0.968 296 R CA -0.751 55.328 56.100 -0.036 0.000 0.867 296 R CB 1.434 31.697 30.300 -0.061 0.000 1.124 296 R HN 0.606 nan 8.270 nan 0.000 0.450 297 L N 3.562 124.808 121.223 0.037 0.000 2.362 297 L HA 0.499 4.843 4.340 0.007 0.000 0.271 297 L C -2.339 174.588 176.870 0.095 0.000 1.002 297 L CA -2.713 52.185 54.840 0.096 0.000 0.818 297 L CB 2.285 44.459 42.059 0.192 0.000 1.298 297 L HN 0.251 nan 8.230 nan 0.000 0.420 298 P HA -0.062 nan 4.420 nan 0.000 0.263 298 P C 0.357 177.748 177.300 0.152 0.000 1.175 298 P CA 0.223 63.383 63.100 0.101 0.000 0.761 298 P CB 0.630 32.420 31.700 0.151 0.000 0.794 299 K N 4.144 124.620 120.400 0.126 0.000 2.049 299 K HA -0.306 4.018 4.320 0.007 0.000 0.219 299 K C 1.339 178.055 176.600 0.193 0.000 1.056 299 K CA 2.190 58.569 56.287 0.154 0.000 0.946 299 K CB -0.155 32.410 32.500 0.109 0.000 0.723 299 K HN 0.312 nan 8.250 nan 0.000 0.453 300 K N -0.105 120.378 120.400 0.138 0.000 2.147 300 K HA -0.094 4.231 4.320 0.007 0.000 0.205 300 K C 2.022 178.687 176.600 0.108 0.000 1.049 300 K CA 1.417 57.762 56.287 0.096 0.000 0.936 300 K CB 0.052 32.576 32.500 0.039 0.000 0.722 300 K HN 0.050 nan 8.250 nan 0.000 0.446 301 V N 0.859 120.864 119.914 0.152 0.000 2.453 301 V HA -0.193 3.932 4.120 0.007 0.000 0.247 301 V C 1.898 178.081 176.094 0.149 0.000 1.048 301 V CA 1.325 63.728 62.300 0.171 0.000 1.049 301 V CB -0.502 31.464 31.823 0.238 0.000 0.672 301 V HN 0.201 nan 8.190 nan 0.000 0.457 302 F N 1.666 121.651 119.950 0.059 0.000 2.095 302 F HA -0.191 4.340 4.527 0.007 0.000 0.298 302 F C 2.372 178.203 175.800 0.052 0.000 1.104 302 F CA 2.136 60.169 58.000 0.056 0.000 1.232 302 F CB -0.269 38.766 39.000 0.057 0.000 0.987 302 F HN 0.213 nan 8.300 nan 0.000 0.475 303 E N 0.188 120.397 120.200 0.015 0.000 2.077 303 E HA -0.207 4.147 4.350 0.007 0.000 0.193 303 E C 2.350 178.859 176.600 -0.152 0.000 0.989 303 E CA 1.128 57.471 56.400 -0.094 0.000 0.800 303 E CB -0.467 29.259 29.700 0.044 0.000 0.746 303 E HN 0.513 nan 8.360 nan 0.000 0.452 304 A N 1.369 124.144 122.820 -0.075 0.000 1.929 304 A HA 0.006 4.330 4.320 0.007 0.000 0.216 304 A C 2.368 179.887 177.584 -0.107 0.000 1.176 304 A CA 1.388 53.384 52.037 -0.068 0.000 0.628 304 A CB -0.481 18.517 19.000 -0.003 0.000 0.816 304 A HN 0.276 nan 8.150 nan 0.000 0.444 305 A N -0.442 122.306 122.820 -0.120 0.000 1.902 305 A HA 0.003 4.328 4.320 0.007 0.000 0.217 305 A C 2.205 179.668 177.584 -0.201 0.000 1.181 305 A CA 1.769 53.730 52.037 -0.127 0.000 0.623 305 A CB -0.918 18.025 19.000 -0.094 0.000 0.818 305 A HN 0.369 nan 8.150 nan 0.000 0.443 306 V N 0.349 120.043 119.914 -0.366 0.000 2.343 306 V HA -0.264 3.860 4.120 0.007 0.000 0.247 306 V C 2.534 178.352 176.094 -0.460 0.000 1.051 306 V CA 2.349 64.371 62.300 -0.463 0.000 1.036 306 V CB -0.660 30.768 31.823 -0.657 0.000 0.654 306 V HN 0.697 nan 8.190 nan 0.000 0.451 307 K N -0.093 120.108 120.400 -0.332 0.000 2.057 307 K HA -0.210 4.115 4.320 0.007 0.000 0.207 307 K C 2.456 178.931 176.600 -0.209 0.000 1.049 307 K CA 1.830 57.959 56.287 -0.264 0.000 0.931 307 K CB -0.261 32.136 32.500 -0.173 0.000 0.714 307 K HN 0.410 nan 8.250 nan 0.000 0.440 308 S N 0.343 115.949 115.700 -0.157 0.000 2.387 308 S HA -0.016 4.458 4.470 0.007 0.000 0.226 308 S C 1.868 176.423 174.600 -0.075 0.000 1.026 308 S CA 0.757 58.900 58.200 -0.094 0.000 0.972 308 S CB -0.173 62.992 63.200 -0.059 0.000 0.814 308 S HN 0.347 nan 8.310 nan 0.000 0.477 309 I N 1.071 121.585 120.570 -0.094 0.000 2.394 309 I HA -0.138 4.037 4.170 0.007 0.000 0.251 309 I C 2.452 178.552 176.117 -0.027 0.000 1.136 309 I CA 1.034 62.345 61.300 0.018 0.000 1.425 309 I CB -0.246 37.823 38.000 0.116 0.000 1.079 309 I HN 0.258 nan 8.210 nan 0.000 0.425 310 K N 1.102 121.314 120.400 -0.313 0.000 2.057 310 K HA -0.105 4.219 4.320 0.007 0.000 0.206 310 K C 2.315 178.866 176.600 -0.081 0.000 1.050 310 K CA 1.479 57.588 56.287 -0.296 0.000 0.935 310 K CB -0.257 31.919 32.500 -0.539 0.000 0.715 310 K HN 0.278 nan 8.250 nan 0.000 0.439 311 A N 1.551 124.314 122.820 -0.095 0.000 1.933 311 A HA -0.107 4.217 4.320 0.007 0.000 0.218 311 A C 2.358 179.935 177.584 -0.011 0.000 1.175 311 A CA 1.827 53.835 52.037 -0.048 0.000 0.628 311 A CB -0.630 18.338 19.000 -0.054 0.000 0.814 311 A HN 0.334 nan 8.150 nan 0.000 0.444 312 A N 0.029 122.856 122.820 0.011 0.000 1.969 312 A HA 0.008 4.333 4.320 0.007 0.000 0.218 312 A C 2.177 179.778 177.584 0.028 0.000 1.169 312 A CA 1.902 53.961 52.037 0.036 0.000 0.635 312 A CB -0.598 18.450 19.000 0.079 0.000 0.810 312 A HN 1.010 nan 8.150 nan 0.000 0.445 313 S N -0.152 115.570 115.700 0.036 0.000 2.572 313 S HA 0.067 4.542 4.470 0.007 0.000 0.228 313 S C 1.394 176.010 174.600 0.027 0.000 0.963 313 S CA 0.628 58.811 58.200 -0.029 0.000 0.939 313 S CB -0.459 62.666 63.200 -0.125 0.000 0.804 313 S HN 0.752 nan 8.310 nan 0.000 0.480 314 S N 2.002 117.715 115.700 0.021 0.000 2.493 314 S HA -0.180 4.295 4.470 0.007 0.000 0.243 314 S C 1.862 176.447 174.600 -0.025 0.000 0.991 314 S CA 1.409 59.614 58.200 0.008 0.000 0.957 314 S CB -1.565 61.630 63.200 -0.008 0.000 0.756 314 S HN 0.795 nan 8.310 nan 0.000 0.521 315 T N -1.080 113.452 114.554 -0.037 0.000 3.051 315 T HA 0.098 4.453 4.350 0.007 0.000 0.269 315 T C 0.340 174.991 174.700 -0.083 0.000 1.127 315 T CA 0.466 62.536 62.100 -0.051 0.000 1.107 315 T CB -0.392 68.450 68.868 -0.043 0.000 0.898 315 T HN 0.624 nan 8.240 nan 0.000 0.517 316 E N 0.465 120.592 120.200 -0.121 0.000 2.256 316 E HA 0.523 4.877 4.350 0.007 0.000 0.268 316 E C -1.293 175.020 176.600 -0.478 0.000 0.877 316 E CA -1.077 55.144 56.400 -0.298 0.000 0.757 316 E CB 1.887 31.393 29.700 -0.323 0.000 1.183 316 E HN -0.021 nan 8.360 nan 0.000 0.418 317 K N 2.658 122.754 120.400 -0.506 0.000 2.201 317 K HA 0.403 4.727 4.320 0.007 0.000 0.278 317 K C -1.720 174.500 176.600 -0.632 0.000 1.027 317 K CA -0.137 55.935 56.287 -0.358 0.000 0.909 317 K CB 0.324 32.728 32.500 -0.159 0.000 1.062 317 K HN 0.293 nan 8.250 nan 0.000 0.465 318 F N 5.508 125.537 119.950 0.132 0.000 2.532 318 F HA 0.442 4.973 4.527 0.007 0.000 0.321 318 F C -1.718 174.161 175.800 0.133 0.000 1.089 318 F CA -2.119 55.863 58.000 -0.030 0.000 0.926 318 F CB 1.667 40.443 39.000 -0.373 0.000 1.168 318 F HN 0.523 nan 8.300 nan 0.000 0.459 319 P HA -0.002 nan 4.420 nan 0.000 0.269 319 P C -0.135 177.358 177.300 0.322 0.000 1.209 319 P CA -0.042 63.183 63.100 0.209 0.000 0.776 319 P CB 1.180 32.951 31.700 0.119 0.000 0.876 320 D N 2.440 123.023 120.400 0.306 0.000 2.190 320 D HA -0.132 4.512 4.640 0.007 0.000 0.200 320 D C 2.182 178.659 176.300 0.296 0.000 0.992 320 D CA 1.884 56.094 54.000 0.350 0.000 0.854 320 D CB -0.862 40.078 40.800 0.233 0.000 0.936 320 D HN 0.652 nan 8.370 nan 0.000 0.462 321 G N 0.139 109.068 108.800 0.214 0.000 2.450 321 G HA2 -0.281 3.683 3.960 0.007 0.000 0.220 321 G HA3 -0.281 3.683 3.960 0.007 0.000 0.220 321 G C 1.435 176.440 174.900 0.174 0.000 1.130 321 G CA 0.346 45.549 45.100 0.172 0.000 0.760 321 G HN 0.261 nan 8.290 nan 0.000 0.557 322 F N 0.473 120.420 119.950 -0.004 0.000 2.075 322 F HA -0.008 4.523 4.527 0.007 0.000 0.297 322 F C 2.259 177.976 175.800 -0.139 0.000 1.113 322 F CA 1.185 59.090 58.000 -0.158 0.000 1.218 322 F CB -0.406 38.353 39.000 -0.402 0.000 0.984 322 F HN 0.228 nan 8.300 nan 0.000 0.472 323 W N 0.507 121.787 121.300 -0.034 0.000 2.525 323 W HA -0.029 4.635 4.660 0.007 0.000 0.259 323 W C 1.746 178.368 176.519 0.172 0.000 1.253 323 W CA 0.376 57.617 57.345 -0.173 0.000 1.262 323 W CB -0.476 28.948 29.460 -0.061 0.000 1.122 323 W HN 0.003 nan 8.180 nan 0.000 0.607 324 L N 0.420 121.837 121.223 0.323 0.000 2.591 324 L HA 0.259 4.603 4.340 0.007 0.000 0.228 324 L C 1.900 178.881 176.870 0.186 0.000 1.133 324 L CA 0.600 55.607 54.840 0.278 0.000 0.880 324 L CB -0.935 41.243 42.059 0.199 0.000 1.033 324 L HN 0.239 nan 8.230 nan 0.000 0.450 325 G N 0.488 109.384 108.800 0.159 0.000 2.168 325 G HA2 -0.309 3.656 3.960 0.007 0.000 0.257 325 G HA3 -0.309 3.656 3.960 0.007 0.000 0.257 325 G C 0.724 175.660 174.900 0.059 0.000 0.997 325 G CA 0.758 45.910 45.100 0.086 0.000 0.708 325 G HN 0.538 nan 8.290 nan 0.000 0.520 326 E N -0.604 119.640 120.200 0.073 0.000 2.340 326 E HA 0.084 4.438 4.350 0.007 0.000 0.198 326 E C 1.296 177.941 176.600 0.076 0.000 0.961 326 E CA 0.785 57.227 56.400 0.069 0.000 0.905 326 E CB 0.157 29.900 29.700 0.072 0.000 0.884 326 E HN 0.852 nan 8.360 nan 0.000 0.491 327 Q N 1.342 121.202 119.800 0.101 0.000 2.365 327 Q HA 0.458 4.802 4.340 0.007 0.000 0.269 327 Q C -0.541 175.557 176.000 0.164 0.000 1.061 327 Q CA -1.189 54.681 55.803 0.110 0.000 0.816 327 Q CB 1.603 30.401 28.738 0.099 0.000 1.325 327 Q HN -0.055 nan 8.270 nan 0.000 0.446 328 L N 0.395 121.687 121.223 0.116 0.000 2.439 328 L HA 0.703 5.047 4.340 0.007 0.000 0.261 328 L C -0.185 176.714 176.870 0.048 0.000 1.153 328 L CA -0.684 54.231 54.840 0.125 0.000 0.808 328 L CB 0.770 42.865 42.059 0.061 0.000 1.126 328 L HN 0.545 nan 8.230 nan 0.000 0.460 329 V N -1.545 118.359 119.914 -0.017 0.000 2.604 329 V HA 0.821 4.945 4.120 0.007 0.000 0.305 329 V C -0.376 175.503 176.094 -0.359 0.000 1.043 329 V CA -0.568 61.534 62.300 -0.330 0.000 0.888 329 V CB 1.010 32.410 31.823 -0.704 0.000 0.995 329 V HN 1.048 nan 8.190 nan 0.000 0.429 330 c N 4.326 122.629 118.600 -0.495 0.000 2.634 330 c HA 0.781 5.355 4.570 0.007 0.000 0.313 330 c C -0.692 173.135 174.090 -0.439 0.000 1.198 330 c CA -0.485 55.661 56.329 -0.305 0.000 1.605 330 c CB 1.467 43.889 42.510 -0.147 0.000 2.196 330 c HN 0.988 nan 8.230 nan 0.000 0.486 331 W N 1.109 122.431 121.300 0.037 0.000 2.864 331 W HA 0.425 5.089 4.660 0.007 0.000 0.343 331 W C -0.092 176.436 176.519 0.014 0.000 1.109 331 W CA -0.474 56.884 57.345 0.021 0.000 1.192 331 W CB 1.166 30.633 29.460 0.011 0.000 1.426 331 W HN 0.718 nan 8.180 nan 0.000 0.529 332 Q N 1.602 121.545 119.800 0.238 0.000 2.333 332 Q HA 0.246 4.590 4.340 0.007 0.000 0.299 332 Q C 0.431 176.514 176.000 0.138 0.000 1.067 332 Q CA 0.159 56.044 55.803 0.136 0.000 0.943 332 Q CB 0.834 29.634 28.738 0.103 0.000 1.233 332 Q HN 0.477 nan 8.270 nan 0.000 0.401 333 A N 3.240 126.116 122.820 0.093 0.000 2.592 333 A HA 0.236 4.560 4.320 0.007 0.000 0.250 333 A C 1.265 178.898 177.584 0.082 0.000 1.017 333 A CA 0.911 52.997 52.037 0.082 0.000 0.794 333 A CB -1.038 17.989 19.000 0.045 0.000 0.917 333 A HN 1.427 nan 8.150 nan 0.000 0.515 334 G N 1.786 110.646 108.800 0.102 0.000 2.179 334 G HA2 -0.281 3.683 3.960 0.007 0.000 0.260 334 G HA3 -0.281 3.683 3.960 0.007 0.000 0.260 334 G C 0.918 175.858 174.900 0.067 0.000 0.977 334 G CA 1.301 46.458 45.100 0.094 0.000 0.641 334 G HN 2.192 nan 8.290 nan 0.000 0.533 335 T N -1.303 113.279 114.554 0.046 0.000 3.122 335 T HA 0.390 4.744 4.350 0.007 0.000 0.250 335 T C 0.933 175.478 174.700 -0.258 0.000 1.067 335 T CA 0.923 63.006 62.100 -0.028 0.000 0.966 335 T CB 0.152 69.044 68.868 0.041 0.000 1.002 335 T HN 0.393 nan 8.240 nan 0.000 0.542 336 T N 6.055 120.385 114.554 -0.373 0.000 2.822 336 T HA 0.132 4.486 4.350 0.007 0.000 0.288 336 T C -2.023 172.010 174.700 -1.112 0.000 0.991 336 T CA -0.519 60.942 62.100 -1.066 0.000 1.176 336 T CB 0.626 68.743 68.868 -1.253 0.000 0.951 336 T HN 0.282 nan 8.240 nan 0.000 0.526 337 P HA 0.099 nan 4.420 nan 0.000 0.226 337 P C 0.278 177.400 177.300 -0.296 0.000 1.783 337 P CA -0.387 62.385 63.100 -0.547 0.000 0.980 337 P CB -0.290 31.159 31.700 -0.419 0.000 1.967 338 W N 2.328 123.557 121.300 -0.117 0.000 2.308 338 W HA -0.275 4.390 4.660 0.007 0.000 0.301 338 W C 2.108 178.690 176.519 0.106 0.000 1.220 338 W CA 1.590 58.927 57.345 -0.014 0.000 1.240 338 W CB -1.468 27.962 29.460 -0.049 0.000 1.142 338 W HN 0.312 nan 8.180 nan 0.000 0.521 339 N N 1.481 120.345 118.700 0.273 0.000 2.453 339 N HA -0.167 4.577 4.740 0.007 0.000 0.183 339 N C 1.427 177.011 175.510 0.124 0.000 1.041 339 N CA 1.790 54.951 53.050 0.185 0.000 0.900 339 N CB -0.970 37.576 38.487 0.100 0.000 0.961 339 N HN 0.418 nan 8.380 nan 0.000 0.443 340 I N -3.985 116.630 120.570 0.074 0.000 3.059 340 I HA 0.222 4.396 4.170 0.007 0.000 0.270 340 I C -0.380 175.707 176.117 -0.050 0.000 1.238 340 I CA -0.146 61.132 61.300 -0.037 0.000 1.478 340 I CB -0.254 37.659 38.000 -0.145 0.000 1.097 340 I HN -0.168 nan 8.210 nan 0.000 0.455 341 F N 4.205 124.253 119.950 0.163 0.000 2.396 341 F HA 0.470 5.002 4.527 0.007 0.000 0.343 341 F C -1.889 174.068 175.800 0.262 0.000 1.104 341 F CA -2.543 55.611 58.000 0.255 0.000 1.161 341 F CB 0.337 39.499 39.000 0.270 0.000 1.146 341 F HN -0.099 nan 8.300 nan 0.000 0.522 342 P HA 0.189 nan 4.420 nan 0.000 0.276 342 P C -0.826 176.719 177.300 0.408 0.000 1.244 342 P CA -0.281 63.029 63.100 0.350 0.000 0.801 342 P CB 1.754 33.607 31.700 0.255 0.000 1.006 343 V N 0.552 120.628 119.914 0.271 0.000 2.834 343 V HA 0.463 4.587 4.120 0.007 0.000 0.301 343 V C 0.129 176.347 176.094 0.207 0.000 1.066 343 V CA -0.530 61.920 62.300 0.251 0.000 1.052 343 V CB 0.330 32.246 31.823 0.155 0.000 1.021 343 V HN 0.313 nan 8.190 nan 0.000 0.480 344 I N 3.156 123.845 120.570 0.198 0.000 2.406 344 I HA 0.444 4.618 4.170 0.007 0.000 0.290 344 I C -0.019 176.117 176.117 0.031 0.000 0.999 344 I CA -0.136 61.217 61.300 0.089 0.000 1.124 344 I CB 1.928 39.958 38.000 0.050 0.000 1.289 344 I HN 0.702 nan 8.210 nan 0.000 0.441 345 S N 7.215 122.900 115.700 -0.024 0.000 2.449 345 S HA 0.612 5.086 4.470 0.007 0.000 0.310 345 S C -0.405 174.110 174.600 -0.142 0.000 1.096 345 S CA -0.611 57.524 58.200 -0.108 0.000 1.095 345 S CB 1.200 64.325 63.200 -0.125 0.000 1.007 345 S HN 0.358 nan 8.310 nan 0.000 0.474 346 L N 3.878 124.948 121.223 -0.255 0.000 2.298 346 L HA 0.473 4.817 4.340 0.007 0.000 0.284 346 L C -1.236 175.397 176.870 -0.395 0.000 1.013 346 L CA -0.794 53.879 54.840 -0.278 0.000 0.824 346 L CB 0.568 42.443 42.059 -0.307 0.000 1.221 346 L HN 0.603 nan 8.230 nan 0.000 0.418 347 Y N 4.019 124.071 120.300 -0.413 0.000 2.316 347 Y HA 0.472 5.026 4.550 0.007 0.000 0.331 347 Y C 0.141 175.759 175.900 -0.469 0.000 1.083 347 Y CA -0.328 57.501 58.100 -0.453 0.000 1.206 347 Y CB 0.964 39.212 38.460 -0.354 0.000 1.195 347 Y HN 0.366 nan 8.280 nan 0.000 0.497 348 L N 4.304 125.169 121.223 -0.598 0.000 2.346 348 L HA 0.465 4.809 4.340 0.007 0.000 0.274 348 L C 0.036 176.704 176.870 -0.337 0.000 1.007 348 L CA -1.080 53.434 54.840 -0.542 0.000 0.818 348 L CB 1.813 43.373 42.059 -0.830 0.000 1.284 348 L HN 0.620 nan 8.230 nan 0.000 0.424 349 M N 1.838 121.392 119.600 -0.077 0.000 2.261 349 M HA 0.129 4.613 4.480 0.007 0.000 0.350 349 M C 0.515 176.935 176.300 0.199 0.000 1.343 349 M CA 0.454 55.793 55.300 0.065 0.000 1.003 349 M CB 0.515 33.170 32.600 0.092 0.000 1.848 349 M HN 0.737 nan 8.290 nan 0.000 0.456 350 G N 3.529 112.493 108.800 0.274 0.000 2.535 350 G HA2 0.238 4.202 3.960 0.007 0.000 0.303 350 G HA3 0.238 4.202 3.960 0.007 0.000 0.303 350 G C -0.051 175.021 174.900 0.287 0.000 1.237 350 G CA -0.476 44.877 45.100 0.423 0.000 0.986 350 G HN 0.897 nan 8.290 nan 0.000 0.494 351 E N -1.504 118.852 120.200 0.261 0.000 2.435 351 E HA 0.055 4.410 4.350 0.007 0.000 0.195 351 E C 0.251 176.925 176.600 0.122 0.000 1.029 351 E CA 0.017 56.513 56.400 0.161 0.000 0.865 351 E CB 0.522 30.286 29.700 0.107 0.000 0.833 351 E HN 0.070 nan 8.360 nan 0.000 0.510 352 V N 2.066 122.068 119.914 0.146 0.000 2.439 352 V HA 0.072 4.196 4.120 0.007 0.000 0.282 352 V C 0.415 176.575 176.094 0.111 0.000 1.039 352 V CA -0.587 61.781 62.300 0.113 0.000 0.913 352 V CB 1.603 33.496 31.823 0.116 0.000 0.983 352 V HN 0.059 nan 8.190 nan 0.000 0.460 353 T N 5.658 120.262 114.554 0.082 0.000 2.891 353 T HA -0.024 4.330 4.350 0.007 0.000 0.296 353 T C 0.979 175.727 174.700 0.080 0.000 1.025 353 T CA 0.572 62.716 62.100 0.073 0.000 1.149 353 T CB -0.312 68.588 68.868 0.053 0.000 1.007 353 T HN 0.875 nan 8.240 nan 0.000 0.528 354 N N 0.745 119.492 118.700 0.079 0.000 2.753 354 N HA -0.175 4.570 4.740 0.007 0.000 0.251 354 N C -0.107 175.464 175.510 0.103 0.000 1.097 354 N CA 1.003 54.100 53.050 0.078 0.000 0.786 354 N CB -0.791 37.733 38.487 0.062 0.000 1.137 354 N HN 0.851 nan 8.380 nan 0.000 0.566 355 Q N 0.578 120.457 119.800 0.132 0.000 2.353 355 Q HA 0.573 4.918 4.340 0.007 0.000 0.268 355 Q C -0.564 175.565 176.000 0.216 0.000 1.045 355 Q CA -0.494 55.414 55.803 0.174 0.000 0.811 355 Q CB 1.513 30.364 28.738 0.188 0.000 1.305 355 Q HN 0.295 nan 8.270 nan 0.000 0.447 356 S N 2.443 118.291 115.700 0.246 0.000 2.709 356 S HA 0.875 5.349 4.470 0.007 0.000 0.302 356 S C -0.791 173.988 174.600 0.299 0.000 1.127 356 S CA -0.716 57.626 58.200 0.237 0.000 0.905 356 S CB 1.164 64.470 63.200 0.177 0.000 1.151 356 S HN 0.599 nan 8.310 nan 0.000 0.510 357 F N -1.382 118.592 119.950 0.039 0.000 2.664 357 F HA 0.883 5.414 4.527 0.007 0.000 0.317 357 F C -0.708 174.897 175.800 -0.324 0.000 1.108 357 F CA -1.334 56.534 58.000 -0.220 0.000 0.957 357 F CB 1.384 40.020 39.000 -0.607 0.000 1.365 357 F HN 0.941 nan 8.300 nan 0.000 0.475 358 R N 1.913 122.156 120.500 -0.428 0.000 2.807 358 R HA 0.841 5.185 4.340 0.007 0.000 0.276 358 R C -1.517 174.497 176.300 -0.477 0.000 0.979 358 R CA -0.974 54.645 56.100 -0.803 0.000 0.928 358 R CB 2.513 31.967 30.300 -1.410 0.000 1.191 358 R HN 0.986 nan 8.270 nan 0.000 0.471 359 I N -0.743 119.494 120.570 -0.554 0.000 2.433 359 I HA 0.522 4.696 4.170 0.007 0.000 0.292 359 I C -1.072 174.911 176.117 -0.224 0.000 1.001 359 I CA -0.714 60.311 61.300 -0.460 0.000 1.119 359 I CB 2.490 39.903 38.000 -0.978 0.000 1.289 359 I HN 0.514 nan 8.210 nan 0.000 0.438 360 T N 7.592 122.168 114.554 0.037 0.000 2.792 360 T HA 0.621 4.975 4.350 0.007 0.000 0.280 360 T C -0.104 174.726 174.700 0.217 0.000 0.990 360 T CA -0.448 61.699 62.100 0.078 0.000 0.960 360 T CB 1.405 70.285 68.868 0.021 0.000 0.939 360 T HN 0.647 nan 8.240 nan 0.000 0.439 361 I N 0.936 121.621 120.570 0.192 0.000 2.693 361 I HA 0.716 4.890 4.170 0.007 0.000 0.303 361 I C -0.979 175.240 176.117 0.170 0.000 1.025 361 I CA -1.338 60.067 61.300 0.175 0.000 1.086 361 I CB 1.361 39.500 38.000 0.232 0.000 1.268 361 I HN 0.414 nan 8.210 nan 0.000 0.440 362 L N 3.957 125.224 121.223 0.074 0.000 2.358 362 L HA 0.513 4.858 4.340 0.007 0.000 0.268 362 L C -1.466 175.263 176.870 -0.236 0.000 1.032 362 L CA -1.730 53.114 54.840 0.006 0.000 0.805 362 L CB 1.525 43.550 42.059 -0.057 0.000 1.253 362 L HN 0.472 nan 8.230 nan 0.000 0.452 363 P HA -0.157 nan 4.420 nan 0.000 0.225 363 P C 0.673 177.663 177.300 -0.518 0.000 1.148 363 P CA 1.040 63.519 63.100 -1.035 0.000 0.779 363 P CB 0.353 31.759 31.700 -0.489 0.000 0.780 364 Q N -0.329 119.185 119.800 -0.476 0.000 2.364 364 Q HA -0.130 4.215 4.340 0.007 0.000 0.207 364 Q C 2.059 177.920 176.000 -0.232 0.000 0.970 364 Q CA 1.424 56.893 55.803 -0.557 0.000 0.888 364 Q CB -0.539 27.745 28.738 -0.757 0.000 0.951 364 Q HN 0.341 nan 8.270 nan 0.000 0.469 365 Q N -1.669 118.021 119.800 -0.183 0.000 2.287 365 Q HA 0.007 4.351 4.340 0.007 0.000 0.201 365 Q C 1.260 177.281 176.000 0.035 0.000 0.946 365 Q CA 0.924 56.702 55.803 -0.043 0.000 0.868 365 Q CB -0.154 28.590 28.738 0.011 0.000 0.967 365 Q HN 0.685 nan 8.270 nan 0.000 0.516 366 Y N -1.150 119.171 120.300 0.035 0.000 2.490 366 Y HA 0.397 4.951 4.550 0.007 0.000 0.281 366 Y C -0.181 175.729 175.900 0.017 0.000 1.174 366 Y CA -0.291 57.811 58.100 0.003 0.000 1.295 366 Y CB -0.142 38.312 38.460 -0.010 0.000 1.062 366 Y HN -0.165 nan 8.280 nan 0.000 0.522 367 L N 3.023 124.252 121.223 0.009 0.000 2.276 367 L HA 0.448 4.792 4.340 0.007 0.000 0.286 367 L C -0.006 177.018 176.870 0.256 0.000 1.024 367 L CA -0.716 54.194 54.840 0.116 0.000 0.826 367 L CB 1.456 43.431 42.059 -0.141 0.000 1.211 367 L HN 0.092 nan 8.230 nan 0.000 0.422 368 R N 5.010 125.677 120.500 0.278 0.000 2.221 368 R HA 0.365 4.709 4.340 0.007 0.000 0.327 368 R C -2.464 174.014 176.300 0.297 0.000 1.033 368 R CA -1.534 54.714 56.100 0.247 0.000 0.887 368 R CB 1.130 31.513 30.300 0.138 0.000 1.057 368 R HN 0.227 nan 8.270 nan 0.000 0.455 369 P HA -0.069 nan 4.420 nan 0.000 0.263 369 P C -1.236 176.057 177.300 -0.012 0.000 1.195 369 P CA 0.052 63.174 63.100 0.037 0.000 0.762 369 P CB 0.862 32.603 31.700 0.068 0.000 0.799 370 V N 0.490 120.352 119.914 -0.085 0.000 2.925 370 V HA 0.586 4.710 4.120 0.007 0.000 0.311 370 V C -0.446 175.611 176.094 -0.060 0.000 1.104 370 V CA -1.392 60.884 62.300 -0.039 0.000 0.954 370 V CB 2.172 33.994 31.823 -0.001 0.000 1.022 370 V HN 0.206 nan 8.190 nan 0.000 0.427 371 E N 2.347 122.529 120.200 -0.031 0.000 2.324 371 E HA 0.213 4.567 4.350 0.007 0.000 0.271 371 E C -0.227 176.356 176.600 -0.028 0.000 1.028 371 E CA 0.215 56.600 56.400 -0.026 0.000 0.890 371 E CB 0.845 30.538 29.700 -0.012 0.000 1.004 371 E HN 0.928 nan 8.360 nan 0.000 0.431 372 D N 2.911 123.292 120.400 -0.032 0.000 2.493 372 D HA -0.082 4.563 4.640 0.007 0.000 0.240 372 D C 0.688 176.976 176.300 -0.020 0.000 1.142 372 D CA 0.072 54.054 54.000 -0.029 0.000 0.872 372 D CB 0.916 41.698 40.800 -0.030 0.000 1.173 372 D HN 0.306 nan 8.370 nan 0.000 0.467 373 V N 3.298 123.202 119.914 -0.017 0.000 3.099 373 V HA -0.168 3.956 4.120 0.007 0.000 0.269 373 V C 1.732 177.819 176.094 -0.012 0.000 1.150 373 V CA 1.987 64.280 62.300 -0.012 0.000 1.165 373 V CB -1.025 30.793 31.823 -0.008 0.000 0.756 373 V HN 0.697 nan 8.190 nan 0.000 0.527 374 A N -0.712 122.099 122.820 -0.015 0.000 2.431 374 A HA 0.295 4.620 4.320 0.007 0.000 0.239 374 A C 1.536 179.113 177.584 -0.012 0.000 1.230 374 A CA 0.903 52.932 52.037 -0.013 0.000 0.928 374 A CB -0.097 18.895 19.000 -0.014 0.000 1.006 374 A HN 0.869 nan 8.150 nan 0.000 0.520 375 T N -1.762 112.784 114.554 -0.013 0.000 6.478 375 T HA -0.308 4.047 4.350 0.007 0.000 0.314 375 T C 0.904 175.598 174.700 -0.010 0.000 1.477 375 T CA 1.328 63.422 62.100 -0.011 0.000 2.503 375 T CB -3.003 65.859 68.868 -0.010 0.000 2.322 375 T HN 1.784 nan 8.240 nan 0.000 1.095 376 S N 1.005 116.698 115.700 -0.011 0.000 2.775 376 S HA 0.102 4.577 4.470 0.007 0.000 0.250 376 S C 1.120 175.716 174.600 -0.006 0.000 1.391 376 S CA 0.317 58.512 58.200 -0.008 0.000 0.972 376 S CB 0.187 63.382 63.200 -0.009 0.000 0.963 376 S HN 0.678 nan 8.310 nan 0.000 0.570 377 Q N 0.140 119.939 119.800 -0.001 0.000 2.319 377 Q HA 0.199 4.543 4.340 0.007 0.000 0.202 377 Q C -0.678 175.331 176.000 0.015 0.000 0.896 377 Q CA -0.207 55.598 55.803 0.003 0.000 0.942 377 Q CB 0.059 28.799 28.738 0.002 0.000 1.083 377 Q HN 0.575 nan 8.270 nan 0.000 0.510 378 D N 1.740 122.149 120.400 0.015 0.000 2.382 378 D HA 0.037 4.682 4.640 0.007 0.000 0.240 378 D C -0.434 175.885 176.300 0.030 0.000 1.146 378 D CA 0.411 54.433 54.000 0.036 0.000 0.897 378 D CB 0.716 41.529 40.800 0.021 0.000 1.197 378 D HN -0.045 nan 8.370 nan 0.000 0.432 379 D N 0.901 121.352 120.400 0.084 0.000 2.313 379 D HA 0.229 4.873 4.640 0.007 0.000 0.239 379 D C -0.310 175.969 176.300 -0.035 0.000 1.142 379 D CA -0.147 53.872 54.000 0.031 0.000 0.847 379 D CB 0.652 41.563 40.800 0.185 0.000 1.082 379 D HN 0.176 nan 8.370 nan 0.000 0.480 380 c N 2.611 121.019 118.600 -0.319 0.000 2.667 380 c HA 0.706 5.281 4.570 0.007 0.000 0.323 380 c C -0.662 173.079 174.090 -0.581 0.000 1.214 380 c CA -0.732 55.442 56.329 -0.259 0.000 1.721 380 c CB 0.388 42.827 42.510 -0.120 0.000 2.275 380 c HN 0.562 nan 8.230 nan 0.000 0.491 381 Y N -0.367 120.009 120.300 0.126 0.000 2.638 381 Y HA 0.540 5.094 4.550 0.007 0.000 0.335 381 Y C -0.204 175.812 175.900 0.193 0.000 1.155 381 Y CA -1.005 57.194 58.100 0.165 0.000 1.046 381 Y CB 1.260 39.845 38.460 0.208 0.000 1.303 381 Y HN 0.451 nan 8.280 nan 0.000 0.460 382 K N 1.046 121.649 120.400 0.339 0.000 2.259 382 K HA 0.415 4.739 4.320 0.007 0.000 0.249 382 K C -1.516 175.205 176.600 0.202 0.000 0.942 382 K CA -0.945 55.488 56.287 0.243 0.000 0.816 382 K CB 2.038 34.616 32.500 0.130 0.000 1.155 382 K HN 0.511 nan 8.250 nan 0.000 0.428 383 F N 2.110 121.899 119.950 -0.268 0.000 2.502 383 F HA 0.143 4.675 4.527 0.007 0.000 0.371 383 F C 0.499 176.248 175.800 -0.084 0.000 1.083 383 F CA -0.516 57.264 58.000 -0.366 0.000 1.174 383 F CB 0.424 38.819 39.000 -1.009 0.000 1.096 383 F HN 0.640 nan 8.300 nan 0.000 0.545 384 A N 7.958 130.633 122.820 -0.243 0.000 2.640 384 A HA 0.389 4.713 4.320 0.007 0.000 0.282 384 A C 0.105 177.491 177.584 -0.330 0.000 1.357 384 A CA -0.207 51.713 52.037 -0.195 0.000 0.946 384 A CB -1.122 17.865 19.000 -0.022 0.000 1.065 384 A HN 0.629 nan 8.150 nan 0.000 0.541 385 I N 1.083 121.221 120.570 -0.720 0.000 2.436 385 I HA 0.406 4.580 4.170 0.007 0.000 0.289 385 I C -0.025 176.012 176.117 -0.133 0.000 1.010 385 I CA -0.356 60.657 61.300 -0.479 0.000 1.098 385 I CB 2.261 39.855 38.000 -0.678 0.000 1.266 385 I HN 0.309 nan 8.210 nan 0.000 0.434 386 S N 4.305 119.971 115.700 -0.056 0.000 2.651 386 S HA 0.441 4.915 4.470 0.007 0.000 0.279 386 S C -0.945 173.324 174.600 -0.552 0.000 1.148 386 S CA -0.917 57.112 58.200 -0.285 0.000 0.837 386 S CB 1.969 65.046 63.200 -0.205 0.000 1.138 386 S HN 0.643 nan 8.310 nan 0.000 0.478 387 Q N 0.606 119.822 119.800 -0.974 0.000 2.314 387 Q HA 0.529 4.873 4.340 0.007 0.000 0.258 387 Q C -0.653 175.179 176.000 -0.281 0.000 0.954 387 Q CA -0.168 55.224 55.803 -0.686 0.000 0.890 387 Q CB 0.931 29.236 28.738 -0.721 0.000 1.210 387 Q HN 0.735 nan 8.270 nan 0.000 0.410 388 S N 1.131 116.739 115.700 -0.154 0.000 2.536 388 S HA 0.417 4.892 4.470 0.007 0.000 0.298 388 S C -0.040 174.511 174.600 -0.081 0.000 1.083 388 S CA -0.230 57.908 58.200 -0.104 0.000 0.995 388 S CB 1.539 64.685 63.200 -0.089 0.000 1.058 388 S HN 0.724 nan 8.310 nan 0.000 0.488 389 S N 0.940 116.587 115.700 -0.088 0.000 2.603 389 S HA 0.126 4.600 4.470 0.007 0.000 0.232 389 S C 0.762 175.274 174.600 -0.147 0.000 1.016 389 S CA 0.377 58.525 58.200 -0.087 0.000 0.976 389 S CB -0.059 63.108 63.200 -0.054 0.000 0.921 389 S HN 0.850 nan 8.310 nan 0.000 0.516 390 T N -1.633 112.827 114.554 -0.157 0.000 3.252 390 T HA 0.620 4.974 4.350 0.007 0.000 0.286 390 T C 0.870 175.431 174.700 -0.232 0.000 1.013 390 T CA 0.101 62.084 62.100 -0.194 0.000 0.914 390 T CB 0.026 68.801 68.868 -0.155 0.000 1.131 390 T HN 1.271 nan 8.240 nan 0.000 0.529 391 G N 1.121 109.785 108.800 -0.227 0.000 2.631 391 G HA2 -0.043 3.921 3.960 0.007 0.000 0.504 391 G HA3 -0.043 3.921 3.960 0.007 0.000 0.504 391 G C -0.459 174.375 174.900 -0.108 0.000 1.306 391 G CA -0.663 44.327 45.100 -0.183 0.000 0.897 391 G HN 0.481 nan 8.290 nan 0.000 0.520 392 T N 0.155 114.673 114.554 -0.060 0.000 2.901 392 T HA 0.472 4.826 4.350 0.007 0.000 0.301 392 T C 0.395 175.062 174.700 -0.055 0.000 1.012 392 T CA 0.211 62.293 62.100 -0.029 0.000 1.135 392 T CB 1.251 70.125 68.868 0.009 0.000 0.936 392 T HN 1.148 nan 8.240 nan 0.000 0.539 393 V N 5.331 125.221 119.914 -0.040 0.000 2.376 393 V HA 0.310 4.434 4.120 0.007 0.000 0.287 393 V C 0.028 176.128 176.094 0.009 0.000 1.015 393 V CA -0.697 61.583 62.300 -0.033 0.000 0.834 393 V CB 1.317 33.112 31.823 -0.046 0.000 1.001 393 V HN 0.900 nan 8.190 nan 0.000 0.428 394 M N 4.597 124.221 119.600 0.041 0.000 2.497 394 M HA 0.374 4.859 4.480 0.007 0.000 0.336 394 M C 0.994 177.353 176.300 0.099 0.000 1.378 394 M CA 0.118 55.462 55.300 0.073 0.000 1.375 394 M CB 0.548 33.208 32.600 0.100 0.000 1.337 394 M HN 0.778 nan 8.290 nan 0.000 0.461 395 G N 1.123 109.972 108.800 0.081 0.000 2.535 395 G HA2 0.454 4.418 3.960 0.007 0.000 0.282 395 G HA3 0.454 4.418 3.960 0.007 0.000 0.282 395 G C 0.875 175.845 174.900 0.117 0.000 1.350 395 G CA -0.033 45.120 45.100 0.088 0.000 1.039 395 G HN 0.735 nan 8.290 nan 0.000 0.509 396 A N -1.089 121.804 122.820 0.122 0.000 1.940 396 A HA -0.046 4.278 4.320 0.007 0.000 0.219 396 A C 2.577 180.245 177.584 0.141 0.000 1.176 396 A CA 2.885 55.013 52.037 0.151 0.000 0.631 396 A CB -0.941 18.197 19.000 0.229 0.000 0.814 396 A HN 1.353 nan 8.150 nan 0.000 0.446 397 V N -2.216 117.772 119.914 0.124 0.000 2.594 397 V HA -0.162 3.963 4.120 0.007 0.000 0.253 397 V C 2.011 178.177 176.094 0.120 0.000 1.069 397 V CA 1.647 64.014 62.300 0.112 0.000 1.082 397 V CB -0.830 31.051 31.823 0.096 0.000 0.680 397 V HN 0.416 nan 8.190 nan 0.000 0.469 398 I N -0.103 120.556 120.570 0.148 0.000 2.400 398 I HA -0.029 4.146 4.170 0.007 0.000 0.248 398 I C 2.651 178.948 176.117 0.299 0.000 1.109 398 I CA 1.651 63.083 61.300 0.219 0.000 1.425 398 I CB -0.943 37.178 38.000 0.202 0.000 1.094 398 I HN 0.321 nan 8.210 nan 0.000 0.425 399 M N 0.291 120.034 119.600 0.238 0.000 2.279 399 M HA -0.177 4.307 4.480 0.007 0.000 0.264 399 M C 1.835 178.215 176.300 0.132 0.000 1.062 399 M CA 1.419 56.862 55.300 0.237 0.000 1.099 399 M CB -0.509 32.180 32.600 0.148 0.000 1.394 399 M HN 0.214 nan 8.290 nan 0.000 0.426 400 E N 0.102 120.337 120.200 0.057 0.000 2.333 400 E HA -0.113 4.241 4.350 0.007 0.000 0.198 400 E C 1.953 178.498 176.600 -0.091 0.000 1.007 400 E CA 0.839 57.228 56.400 -0.018 0.000 0.845 400 E CB -0.200 29.507 29.700 0.011 0.000 0.766 400 E HN 0.633 nan 8.360 nan 0.000 0.507 401 G N -0.185 108.470 108.800 -0.242 0.000 2.939 401 G HA2 0.093 4.058 3.960 0.007 0.000 0.210 401 G HA3 0.093 4.058 3.960 0.007 0.000 0.210 401 G C 0.130 174.380 174.900 -1.083 0.000 1.160 401 G CA -0.068 44.605 45.100 -0.712 0.000 0.770 401 G HN -0.005 nan 8.290 nan 0.000 0.543 402 F N -2.293 117.696 119.950 0.066 0.000 2.629 402 F HA 0.477 5.008 4.527 0.007 0.000 0.316 402 F C -0.976 174.886 175.800 0.104 0.000 1.081 402 F CA -1.750 56.304 58.000 0.089 0.000 0.954 402 F CB 1.464 40.565 39.000 0.168 0.000 1.337 402 F HN -0.108 nan 8.300 nan 0.000 0.474 403 Y N 2.218 122.594 120.300 0.127 0.000 2.350 403 Y HA 0.645 5.199 4.550 0.007 0.000 0.340 403 Y C -0.977 174.812 175.900 -0.187 0.000 1.006 403 Y CA -1.471 56.613 58.100 -0.028 0.000 1.166 403 Y CB 0.764 39.208 38.460 -0.026 0.000 1.168 403 Y HN 0.294 nan 8.280 nan 0.000 0.502 404 V N 7.432 127.066 119.914 -0.465 0.000 2.384 404 V HA 0.362 4.486 4.120 0.007 0.000 0.287 404 V C -0.625 174.897 176.094 -0.953 0.000 1.020 404 V CA -1.031 60.777 62.300 -0.820 0.000 0.850 404 V CB 1.326 32.720 31.823 -0.715 0.000 0.987 404 V HN 0.550 nan 8.190 nan 0.000 0.436 405 V N 5.607 124.879 119.914 -1.070 0.000 2.350 405 V HA 0.412 4.536 4.120 0.007 0.000 0.276 405 V C -0.415 175.146 176.094 -0.888 0.000 1.028 405 V CA -0.276 61.520 62.300 -0.840 0.000 0.860 405 V CB 0.933 32.382 31.823 -0.624 0.000 0.990 405 V HN 0.709 nan 8.190 nan 0.000 0.453 406 F N 2.973 122.399 119.950 -0.872 0.000 2.384 406 F HA 0.297 4.829 4.527 0.008 0.000 0.359 406 F C 0.721 176.141 175.800 -0.635 0.000 1.143 406 F CA -0.449 56.967 58.000 -0.973 0.000 1.216 406 F CB 0.545 38.411 39.000 -1.891 0.000 1.512 406 F HN 0.425 nan 8.300 nan 0.000 0.573 407 D N 3.208 123.473 120.400 -0.226 0.000 2.522 407 D HA 0.131 4.776 4.640 0.007 0.000 0.218 407 D C 1.384 177.695 176.300 0.018 0.000 1.149 407 D CA 0.013 53.957 54.000 -0.093 0.000 0.981 407 D CB 0.303 41.057 40.800 -0.076 0.000 1.041 407 D HN 0.441 nan 8.370 nan 0.000 0.518 408 R N 1.716 122.260 120.500 0.074 0.000 2.096 408 R HA -0.122 4.222 4.340 0.007 0.000 0.235 408 R C 2.033 178.437 176.300 0.174 0.000 1.127 408 R CA 1.453 57.690 56.100 0.228 0.000 0.968 408 R CB -0.063 30.394 30.300 0.261 0.000 0.861 408 R HN 0.380 nan 8.270 nan 0.000 0.440 409 A N 1.180 124.070 122.820 0.116 0.000 1.940 409 A HA -0.152 4.172 4.320 0.007 0.000 0.219 409 A C 1.766 179.375 177.584 0.041 0.000 1.176 409 A CA 1.286 53.372 52.037 0.082 0.000 0.631 409 A CB -0.182 18.855 19.000 0.063 0.000 0.814 409 A HN 0.237 nan 8.150 nan 0.000 0.446 410 R N -1.535 118.970 120.500 0.009 0.000 2.468 410 R HA 0.197 4.542 4.340 0.007 0.000 0.280 410 R C 0.034 176.332 176.300 -0.003 0.000 0.963 410 R CA 0.240 56.322 56.100 -0.030 0.000 1.083 410 R CB 0.106 30.337 30.300 -0.115 0.000 1.200 410 R HN 0.488 nan 8.270 nan 0.000 0.541 411 K N 2.167 122.600 120.400 0.055 0.000 3.278 411 K HA -0.237 4.087 4.320 0.007 0.000 0.270 411 K C -1.128 175.530 176.600 0.096 0.000 0.955 411 K CA 0.831 57.175 56.287 0.096 0.000 0.723 411 K CB -0.676 31.860 32.500 0.061 0.000 1.382 411 K HN 0.454 nan 8.250 nan 0.000 0.461 412 R N 0.135 120.686 120.500 0.085 0.000 2.680 412 R HA 0.603 4.947 4.340 0.007 0.000 0.269 412 R C -0.862 175.491 176.300 0.088 0.000 1.026 412 R CA -1.160 55.005 56.100 0.108 0.000 0.889 412 R CB 1.110 31.446 30.300 0.059 0.000 1.241 412 R HN 0.084 nan 8.270 nan 0.000 0.463 413 I N 1.383 122.008 120.570 0.091 0.000 2.406 413 I HA 0.452 4.626 4.170 0.007 0.000 0.290 413 I C 0.149 176.155 176.117 -0.185 0.000 0.999 413 I CA -0.909 60.269 61.300 -0.203 0.000 1.124 413 I CB 2.198 40.011 38.000 -0.312 0.000 1.289 413 I HN 0.873 nan 8.210 nan 0.000 0.441 414 G N 5.391 113.852 108.800 -0.565 0.000 2.389 414 G HA2 0.718 4.682 3.960 0.007 0.000 0.328 414 G HA3 0.718 4.682 3.960 0.007 0.000 0.328 414 G C -1.280 173.082 174.900 -0.897 0.000 1.133 414 G CA -0.230 44.286 45.100 -0.974 0.000 0.891 414 G HN 0.332 nan 8.290 nan 0.000 0.485 415 F N 0.424 120.023 119.950 -0.585 0.000 2.540 415 F HA 0.747 5.279 4.527 0.007 0.000 0.317 415 F C 0.388 176.029 175.800 -0.265 0.000 1.104 415 F CA -0.639 57.140 58.000 -0.370 0.000 0.913 415 F CB 2.741 41.561 39.000 -0.301 0.000 1.170 415 F HN 0.716 nan 8.300 nan 0.000 0.450 416 A N 1.433 124.301 122.820 0.080 0.000 2.572 416 A HA 0.726 5.051 4.320 0.007 0.000 0.295 416 A C -1.399 176.409 177.584 0.373 0.000 1.072 416 A CA -0.853 51.280 52.037 0.160 0.000 0.691 416 A CB 1.124 20.073 19.000 -0.086 0.000 1.291 416 A HN 0.469 nan 8.150 nan 0.000 0.404 417 V N 1.814 121.928 119.914 0.333 0.000 2.557 417 V HA 0.172 4.296 4.120 0.007 0.000 0.301 417 V C 1.240 177.437 176.094 0.172 0.000 1.026 417 V CA 0.569 62.976 62.300 0.178 0.000 1.137 417 V CB 1.013 32.868 31.823 0.053 0.000 0.917 417 V HN 0.929 nan 8.190 nan 0.000 0.484 418 S N 4.285 120.018 115.700 0.054 0.000 2.531 418 S HA 0.343 4.817 4.470 0.007 0.000 0.279 418 S C 1.316 176.027 174.600 0.185 0.000 1.305 418 S CA -0.161 58.118 58.200 0.132 0.000 1.058 418 S CB 1.157 64.397 63.200 0.067 0.000 0.899 418 S HN 1.003 nan 8.310 nan 0.000 0.493 419 A N 3.384 126.267 122.820 0.106 0.000 2.172 419 A HA -0.026 4.298 4.320 0.007 0.000 0.216 419 A C 1.750 179.361 177.584 0.044 0.000 1.154 419 A CA 1.179 53.254 52.037 0.063 0.000 0.701 419 A CB -1.054 17.941 19.000 -0.009 0.000 0.789 419 A HN 1.235 nan 8.150 nan 0.000 0.465 420 c N -0.849 117.779 118.600 0.046 0.000 2.863 420 c HA 0.402 4.976 4.570 0.007 0.000 0.284 420 c C 0.703 174.795 174.090 0.003 0.000 1.426 420 c CA -0.469 55.860 56.329 0.000 0.000 1.782 420 c CB -1.923 40.574 42.510 -0.021 0.000 2.554 420 c HN 0.648 nan 8.230 nan 0.000 0.566 421 H N 0.257 119.300 119.070 -0.045 0.000 2.629 421 H HA 0.551 5.111 4.556 0.007 0.000 0.357 421 H C -0.702 174.618 175.328 -0.014 0.000 1.121 421 H CA -0.286 55.715 56.048 -0.079 0.000 1.406 421 H CB 0.877 30.538 29.762 -0.168 0.000 1.456 421 H HN 0.156 nan 8.280 nan 0.000 0.579 422 V N 5.696 125.532 119.914 -0.130 0.000 2.498 422 V HA 0.190 4.314 4.120 0.007 0.000 0.279 422 V C 0.646 176.590 176.094 -0.251 0.000 1.048 422 V CA -0.090 62.059 62.300 -0.251 0.000 0.967 422 V CB 0.378 32.074 31.823 -0.213 0.000 0.988 422 V HN 1.053 nan 8.190 nan 0.000 0.473 423 H N 2.607 121.437 119.070 -0.399 0.000 3.110 423 H HA 0.692 5.252 4.556 0.007 0.000 0.277 423 H C -1.452 173.666 175.328 -0.350 0.000 1.571 423 H CA -0.818 55.021 56.048 -0.348 0.000 1.206 423 H CB 1.640 31.256 29.762 -0.243 0.000 1.852 423 H HN 0.634 nan 8.280 nan 0.000 0.629 424 D N -1.591 118.717 120.400 -0.155 0.000 2.687 424 D HA 0.117 4.762 4.640 0.007 0.000 0.264 424 D C 0.815 177.069 176.300 -0.076 0.000 1.091 424 D CA -0.455 53.429 54.000 -0.193 0.000 1.123 424 D CB 0.957 41.667 40.800 -0.150 0.000 1.407 424 D HN 0.715 nan 8.370 nan 0.000 0.591 425 E N -0.813 119.219 120.200 -0.279 0.000 2.418 425 E HA -0.038 4.316 4.350 0.007 0.000 0.197 425 E C 0.725 177.077 176.600 -0.414 0.000 1.026 425 E CA 0.696 56.858 56.400 -0.396 0.000 0.862 425 E CB -0.435 28.885 29.700 -0.632 0.000 0.799 425 E HN 0.483 nan 8.360 nan 0.000 0.518 426 F N 0.699 120.685 119.950 0.060 0.000 2.622 426 F HA 0.344 4.875 4.527 0.007 0.000 0.288 426 F C 1.139 176.970 175.800 0.052 0.000 1.120 426 F CA -0.355 57.677 58.000 0.054 0.000 1.423 426 F CB 0.565 39.598 39.000 0.055 0.000 1.127 426 F HN -0.244 nan 8.300 nan 0.000 0.588 427 R N -0.653 119.968 120.500 0.202 0.000 2.771 427 R HA 0.551 4.896 4.340 0.007 0.000 0.274 427 R C -0.957 175.396 176.300 0.089 0.000 0.987 427 R CA -0.583 55.599 56.100 0.136 0.000 0.908 427 R CB 2.243 32.625 30.300 0.137 0.000 1.213 427 R HN -0.201 nan 8.270 nan 0.000 0.468 428 T N 0.031 114.616 114.554 0.050 0.000 2.903 428 T HA 0.645 5.000 4.350 0.007 0.000 0.299 428 T C -0.709 174.004 174.700 0.022 0.000 1.093 428 T CA -0.426 61.698 62.100 0.040 0.000 1.002 428 T CB 1.562 70.382 68.868 -0.080 0.000 1.127 428 T HN 0.673 nan 8.240 nan 0.000 0.488 429 A N 1.879 124.649 122.820 -0.082 0.000 2.386 429 A HA 0.769 5.094 4.320 0.007 0.000 0.246 429 A C 0.396 177.887 177.584 -0.156 0.000 1.089 429 A CA 0.150 52.031 52.037 -0.261 0.000 0.790 429 A CB -0.323 18.226 19.000 -0.753 0.000 1.042 429 A HN 1.496 nan 8.150 nan 0.000 0.497 430 A N -0.151 122.689 122.820 0.032 0.000 2.587 430 A HA 0.655 4.979 4.320 0.007 0.000 0.293 430 A C -1.313 176.370 177.584 0.165 0.000 1.087 430 A CA -0.403 51.682 52.037 0.081 0.000 0.692 430 A CB 1.460 20.483 19.000 0.038 0.000 1.291 430 A HN 1.428 nan 8.150 nan 0.000 0.407 431 V N 1.610 121.594 119.914 0.118 0.000 2.447 431 V HA 0.522 4.646 4.120 0.007 0.000 0.292 431 V C -0.621 175.441 176.094 -0.054 0.000 1.021 431 V CA -0.306 62.023 62.300 0.048 0.000 0.850 431 V CB 1.248 33.160 31.823 0.148 0.000 1.005 431 V HN 0.939 nan 8.190 nan 0.000 0.426 432 E N 2.443 122.516 120.200 -0.212 0.000 2.317 432 E HA 0.855 5.209 4.350 0.007 0.000 0.270 432 E C -0.106 176.108 176.600 -0.643 0.000 0.885 432 E CA -0.741 55.485 56.400 -0.291 0.000 0.760 432 E CB 3.012 32.690 29.700 -0.038 0.000 1.227 432 E HN 0.867 nan 8.360 nan 0.000 0.434 433 G N 1.667 109.899 108.800 -0.948 0.000 2.506 433 G HA2 0.472 4.436 3.960 0.007 0.000 0.292 433 G HA3 0.472 4.436 3.960 0.007 0.000 0.292 433 G C -2.985 171.511 174.900 -0.675 0.000 1.425 433 G CA -0.756 43.558 45.100 -1.310 0.000 0.788 433 G HN 0.373 nan 8.290 nan 0.000 0.490 434 P HA 0.778 nan 4.420 nan 0.000 0.285 434 P C -1.625 175.292 177.300 -0.638 0.000 1.280 434 P CA -0.650 62.218 63.100 -0.386 0.000 0.862 434 P CB 1.781 33.547 31.700 0.109 0.000 1.153 435 F N -0.944 119.027 119.950 0.035 0.000 2.529 435 F HA 0.255 4.786 4.527 0.007 0.000 0.320 435 F C 0.247 176.086 175.800 0.065 0.000 1.118 435 F CA -1.145 56.893 58.000 0.063 0.000 0.915 435 F CB 1.987 41.062 39.000 0.126 0.000 1.161 435 F HN -0.067 nan 8.300 nan 0.000 0.445 436 V N 2.576 122.616 119.914 0.210 0.000 2.485 436 V HA 0.250 4.374 4.120 0.007 0.000 0.287 436 V C -0.050 176.115 176.094 0.118 0.000 1.022 436 V CA 0.412 62.793 62.300 0.134 0.000 1.067 436 V CB 0.410 32.287 31.823 0.091 0.000 0.967 436 V HN 0.833 nan 8.190 nan 0.000 0.479 437 T N 6.675 121.287 114.554 0.096 0.000 3.011 437 T HA 0.546 4.900 4.350 0.007 0.000 0.303 437 T C -0.557 174.171 174.700 0.047 0.000 0.997 437 T CA -0.474 61.660 62.100 0.057 0.000 1.007 437 T CB 1.100 70.005 68.868 0.062 0.000 1.017 437 T HN 0.340 nan 8.240 nan 0.000 0.443 438 L N 2.440 123.679 121.223 0.026 0.000 2.334 438 L HA 0.498 4.842 4.340 0.007 0.000 0.275 438 L C 0.140 177.022 176.870 0.019 0.000 1.036 438 L CA -0.780 54.075 54.840 0.024 0.000 0.807 438 L CB 0.773 42.842 42.059 0.017 0.000 1.231 438 L HN 0.716 nan 8.230 nan 0.000 0.438 439 D N 1.859 122.272 120.400 0.022 0.000 2.772 439 D HA -0.212 4.433 4.640 0.007 0.000 0.233 439 D C 1.101 177.416 176.300 0.025 0.000 1.143 439 D CA 0.783 54.794 54.000 0.019 0.000 0.700 439 D CB -0.557 40.248 40.800 0.009 0.000 1.076 439 D HN 0.629 nan 8.370 nan 0.000 0.430 440 M N -0.376 119.246 119.600 0.036 0.000 2.279 440 M HA -0.141 4.343 4.480 0.007 0.000 0.264 440 M C 1.923 178.253 176.300 0.049 0.000 1.062 440 M CA 1.164 56.491 55.300 0.045 0.000 1.099 440 M CB -0.032 32.602 32.600 0.056 0.000 1.394 440 M HN -0.051 nan 8.290 nan 0.000 0.426 441 E N 0.690 120.916 120.200 0.044 0.000 2.204 441 E HA -0.159 4.195 4.350 0.007 0.000 0.195 441 E C 1.206 177.829 176.600 0.039 0.000 0.990 441 E CA 1.005 57.431 56.400 0.043 0.000 0.821 441 E CB -0.405 29.314 29.700 0.033 0.000 0.750 441 E HN 0.551 nan 8.360 nan 0.000 0.477 442 D N -0.215 120.204 120.400 0.031 0.000 2.363 442 D HA -0.054 4.591 4.640 0.007 0.000 0.220 442 D C 1.414 177.737 176.300 0.038 0.000 0.994 442 D CA 0.289 54.304 54.000 0.025 0.000 0.890 442 D CB -0.098 40.709 40.800 0.010 0.000 0.906 442 D HN 0.186 nan 8.370 nan 0.000 0.530 443 c N 0.831 119.461 118.600 0.051 0.000 2.514 443 c HA 0.191 4.765 4.570 0.007 0.000 0.271 443 c C 1.649 175.806 174.090 0.111 0.000 1.399 443 c CA -0.425 55.945 56.329 0.068 0.000 1.765 443 c CB -0.887 41.670 42.510 0.078 0.000 1.893 443 c HN 0.198 nan 8.230 nan 0.000 0.531 444 G N -0.838 108.027 108.800 0.109 0.000 2.432 444 G HA2 0.379 4.343 3.960 0.007 0.000 0.257 444 G HA3 0.379 4.343 3.960 0.007 0.000 0.257 444 G C -0.949 174.059 174.900 0.179 0.000 1.238 444 G CA 0.031 45.219 45.100 0.146 0.000 0.838 444 G HN 0.408 nan 8.290 nan 0.000 0.547 445 Y N 2.240 122.604 120.300 0.106 0.000 2.304 445 Y HA 0.376 4.930 4.550 0.007 0.000 0.328 445 Y C -0.064 175.897 175.900 0.101 0.000 1.123 445 Y CA -0.882 57.290 58.100 0.120 0.000 1.218 445 Y CB 1.052 39.623 38.460 0.185 0.000 1.207 445 Y HN 0.404 nan 8.280 nan 0.000 0.495 446 N N 7.269 125.532 118.700 -0.729 0.000 2.399 446 N HA 0.325 5.069 4.740 0.007 0.000 0.284 446 N C -0.424 174.589 175.510 -0.827 0.000 1.025 446 N CA -0.418 52.303 53.050 -0.548 0.000 0.885 446 N CB 1.857 40.182 38.487 -0.270 0.000 1.339 446 N HN 0.671 nan 8.380 nan 0.000 0.487 447 I N 0.000 120.297 120.570 -0.455 0.000 2.984 447 I HA 0.000 4.174 4.170 0.007 0.000 0.288 447 I CA 0.000 61.194 61.300 -0.176 0.000 1.566 447 I CB 0.000 38.019 38.000 0.031 0.000 1.214 447 I HN 0.000 nan 8.210 nan 0.000 0.494