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 1bwl_1_A DATA FIRST_RESID 1 DATA SEQUENCE SFVKDFKPQA LGDTNLFKPI KIGNNELLHR AVIPPLTRMR ALHPGNIPNR DATA SEQUENCE DWAVEYYTQR AQRPGTMIIT EGAFISPQAG GYDNAPGVWS EEQMVEWTKI DATA SEQUENCE FNAIHEKKSF VWVQLWVLGW AAFPDNLARD GLRYDSASDN VFMDAEQEAK DATA SEQUENCE AKKANNPQHS LTKDEIKQYI KEYVQAAKNS IAAGADGVEI NSAHGYLLNQ DATA SEQUENCE FLDPHSNTRT DEYGGSIENR ARFTLEVVDA LVEAIGHEKV GLRLSPYGVF DATA SEQUENCE NSMSGGAETG IVAQYAYVAG ELEKRAKAGK RLAFVHLVEP RVTNPFLTEG DATA SEQUENCE EGEYEGGSND FVYSIWKGPV IRAGNFALHP EVVREEVKDK RTLIGYGRFF DATA SEQUENCE ISNPDLVDRL EKGLPLNKYD RDTFYQMSAH GYIDYPTYEE ALKLGWDKS 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.434 174.600 -0.277 0.000 1.055 1 S CA 0.000 57.653 58.200 -0.912 0.000 1.107 1 S CB 0.000 62.919 63.200 -0.468 0.000 0.593 2 F N 1.009 121.044 119.950 0.141 0.000 2.368 2 F HA 0.577 5.104 4.527 -0.000 0.000 0.315 2 F C 0.788 176.659 175.800 0.119 0.000 1.145 2 F CA -1.214 56.914 58.000 0.214 0.000 1.095 2 F CB 0.610 39.764 39.000 0.257 0.000 1.286 2 F HN 0.488 nan 8.300 nan 0.000 0.530 3 V N 3.364 123.491 119.914 0.355 0.000 2.585 3 V HA -0.006 4.114 4.120 -0.000 0.000 0.296 3 V C 1.190 177.412 176.094 0.212 0.000 1.035 3 V CA -0.481 61.939 62.300 0.200 0.000 1.084 3 V CB 0.413 32.283 31.823 0.078 0.000 0.953 3 V HN 0.612 nan 8.190 nan 0.000 0.483 4 K N 3.018 123.503 120.400 0.141 0.000 1.964 4 K HA -0.075 4.245 4.320 -0.000 0.000 0.218 4 K C 0.797 177.467 176.600 0.116 0.000 1.043 4 K CA 1.497 57.853 56.287 0.116 0.000 0.966 4 K CB -0.222 32.319 32.500 0.067 0.000 0.739 4 K HN 0.722 nan 8.250 nan 0.000 0.443 5 D N 0.576 121.037 120.400 0.103 0.000 3.134 5 D HA 0.041 4.680 4.640 -0.000 0.000 0.248 5 D C -0.623 175.757 176.300 0.134 0.000 1.273 5 D CA -0.098 53.953 54.000 0.085 0.000 0.904 5 D CB -0.599 40.236 40.800 0.058 0.000 1.089 5 D HN -0.032 nan 8.370 nan 0.000 0.478 6 F N 1.419 121.350 119.950 -0.031 0.000 2.426 6 F HA 0.371 4.898 4.527 -0.000 0.000 0.348 6 F C -0.347 175.408 175.800 -0.074 0.000 1.124 6 F CA -1.278 56.680 58.000 -0.069 0.000 1.008 6 F CB 1.334 40.277 39.000 -0.094 0.000 1.139 6 F HN -0.390 nan 8.300 nan 0.000 0.452 7 K N 8.418 128.377 120.400 -0.736 0.000 2.296 7 K HA 0.365 4.685 4.320 -0.000 0.000 0.257 7 K C -2.388 173.544 176.600 -1.114 0.000 1.088 7 K CA -2.273 53.599 56.287 -0.691 0.000 0.980 7 K CB 0.242 32.537 32.500 -0.342 0.000 1.430 7 K HN 0.361 nan 8.250 nan 0.000 0.441 8 P HA -0.059 nan 4.420 nan 0.000 0.270 8 P C -0.877 176.189 177.300 -0.390 0.000 1.227 8 P CA -0.290 62.301 63.100 -0.850 0.000 0.788 8 P CB 0.737 32.181 31.700 -0.427 0.000 0.926 9 Q N 0.031 119.717 119.800 -0.190 0.000 2.271 9 Q HA 0.537 4.877 4.340 -0.000 0.000 0.268 9 Q C -1.157 174.810 176.000 -0.054 0.000 1.021 9 Q CA -0.822 54.917 55.803 -0.106 0.000 0.802 9 Q CB 1.877 30.581 28.738 -0.057 0.000 1.282 9 Q HN 0.581 nan 8.270 nan 0.000 0.431 10 A N 3.558 126.338 122.820 -0.066 0.000 2.524 10 A HA 0.207 4.526 4.320 -0.000 0.000 0.250 10 A C -0.118 177.469 177.584 0.005 0.000 1.078 10 A CA 0.072 52.076 52.037 -0.055 0.000 0.761 10 A CB 0.116 19.067 19.000 -0.081 0.000 1.012 10 A HN 0.704 nan 8.150 nan 0.000 0.500 11 L N 3.452 124.716 121.223 0.069 0.000 2.910 11 L HA 0.250 4.590 4.340 -0.000 0.000 0.252 11 L C 1.980 179.035 176.870 0.308 0.000 1.195 11 L CA 1.020 55.976 54.840 0.193 0.000 1.003 11 L CB 0.196 42.409 42.059 0.257 0.000 1.328 11 L HN 0.863 nan 8.230 nan 0.000 0.540 12 G N -0.527 108.290 108.800 0.027 0.000 2.484 12 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.218 12 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.218 12 G C 0.819 175.746 174.900 0.046 0.000 1.130 12 G CA 0.642 45.660 45.100 -0.136 0.000 0.784 12 G HN 0.535 nan 8.290 nan 0.000 0.543 13 D N 1.000 121.430 120.400 0.051 0.000 2.538 13 D HA 0.097 4.736 4.640 -0.000 0.000 0.234 13 D C 0.853 177.197 176.300 0.074 0.000 1.191 13 D CA 0.069 54.097 54.000 0.046 0.000 0.828 13 D CB -0.545 40.263 40.800 0.013 0.000 0.981 13 D HN 0.288 nan 8.370 nan 0.000 0.490 14 T N -3.994 110.638 114.554 0.131 0.000 2.858 14 T HA 0.317 4.666 4.350 -0.000 0.000 0.285 14 T C 0.759 175.521 174.700 0.104 0.000 1.052 14 T CA -0.838 61.323 62.100 0.102 0.000 1.009 14 T CB 1.114 70.040 68.868 0.097 0.000 1.241 14 T HN -0.259 nan 8.240 nan 0.000 0.542 15 N N -0.311 118.417 118.700 0.047 0.000 2.515 15 N HA 0.044 4.783 4.740 -0.000 0.000 0.185 15 N C 1.489 176.990 175.510 -0.015 0.000 1.109 15 N CA 0.119 53.182 53.050 0.023 0.000 0.903 15 N CB -0.554 37.930 38.487 -0.004 0.000 0.969 15 N HN 0.518 nan 8.380 nan 0.000 0.450 16 L N -0.557 120.635 121.223 -0.051 0.000 2.191 16 L HA 0.008 4.348 4.340 -0.000 0.000 0.212 16 L C 0.593 177.218 176.870 -0.408 0.000 1.103 16 L CA 1.429 56.130 54.840 -0.231 0.000 0.769 16 L CB -0.173 41.714 42.059 -0.287 0.000 0.908 16 L HN -0.036 nan 8.230 nan 0.000 0.438 17 F N -0.704 119.290 119.950 0.074 0.000 2.684 17 F HA 0.275 4.802 4.527 -0.000 0.000 0.298 17 F C 0.617 176.463 175.800 0.077 0.000 1.120 17 F CA -0.522 57.533 58.000 0.092 0.000 1.332 17 F CB -0.100 38.928 39.000 0.048 0.000 0.986 17 F HN -0.235 nan 8.300 nan 0.000 0.524 18 K N 1.155 121.636 120.400 0.134 0.000 2.156 18 K HA 0.401 4.721 4.320 -0.000 0.000 0.271 18 K C -2.536 174.104 176.600 0.068 0.000 0.995 18 K CA -2.091 54.254 56.287 0.096 0.000 0.890 18 K CB 1.069 33.601 32.500 0.053 0.000 1.073 18 K HN -0.099 nan 8.250 nan 0.000 0.454 19 P HA 0.244 nan 4.420 nan 0.000 0.271 19 P C -0.449 176.853 177.300 0.004 0.000 1.233 19 P CA -0.143 62.986 63.100 0.049 0.000 0.789 19 P CB 0.629 32.364 31.700 0.058 0.000 0.951 20 I N -0.439 120.116 120.570 -0.026 0.000 2.828 20 I HA 0.280 4.450 4.170 -0.000 0.000 0.295 20 I C -1.426 174.644 176.117 -0.078 0.000 1.459 20 I CA -0.956 60.313 61.300 -0.053 0.000 1.015 20 I CB 1.955 39.909 38.000 -0.077 0.000 1.345 20 I HN 0.088 nan 8.210 nan 0.000 0.449 21 K N 7.656 128.014 120.400 -0.071 0.000 2.281 21 K HA 0.468 4.788 4.320 -0.000 0.000 0.272 21 K C -1.389 175.160 176.600 -0.084 0.000 1.048 21 K CA -0.626 55.611 56.287 -0.085 0.000 0.898 21 K CB 0.882 33.352 32.500 -0.051 0.000 1.128 21 K HN 0.419 nan 8.250 nan 0.000 0.460 22 I N 4.466 124.962 120.570 -0.123 0.000 2.328 22 I HA 0.208 4.378 4.170 -0.000 0.000 0.287 22 I C 1.181 177.338 176.117 0.068 0.000 1.012 22 I CA 0.410 61.660 61.300 -0.085 0.000 1.195 22 I CB 0.244 38.089 38.000 -0.259 0.000 1.350 22 I HN 1.046 nan 8.210 nan 0.000 0.464 23 G N 7.301 116.193 108.800 0.153 0.000 2.574 23 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.301 23 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.301 23 G C 0.707 175.648 174.900 0.068 0.000 1.166 23 G CA 0.797 46.029 45.100 0.221 0.000 0.971 23 G HN 0.597 nan 8.290 nan 0.000 0.542 24 N N 1.484 120.197 118.700 0.022 0.000 2.282 24 N HA 0.141 4.881 4.740 -0.000 0.000 0.185 24 N C 0.275 175.718 175.510 -0.112 0.000 1.099 24 N CA 0.044 53.065 53.050 -0.049 0.000 0.878 24 N CB 0.212 38.656 38.487 -0.071 0.000 0.993 24 N HN 0.551 nan 8.380 nan 0.000 0.481 25 N N 1.518 120.099 118.700 -0.198 0.000 2.514 25 N HA 0.097 4.837 4.740 -0.000 0.000 0.277 25 N C -0.894 174.307 175.510 -0.514 0.000 1.126 25 N CA 0.159 52.839 53.050 -0.616 0.000 0.978 25 N CB 0.848 38.747 38.487 -0.980 0.000 1.106 25 N HN 0.103 nan 8.380 nan 0.000 0.461 26 E N 2.816 122.731 120.200 -0.473 0.000 2.121 26 E HA 0.208 4.558 4.350 -0.000 0.000 0.255 26 E C -0.472 176.127 176.600 -0.001 0.000 0.906 26 E CA -0.378 55.939 56.400 -0.138 0.000 0.745 26 E CB 0.998 30.713 29.700 0.024 0.000 1.155 26 E HN 0.322 nan 8.360 nan 0.000 0.424 27 L N 2.639 123.822 121.223 -0.067 0.000 2.395 27 L HA 0.155 4.495 4.340 -0.000 0.000 0.269 27 L C 0.817 177.750 176.870 0.105 0.000 1.133 27 L CA -0.602 54.278 54.840 0.067 0.000 0.812 27 L CB 0.420 42.403 42.059 -0.125 0.000 1.125 27 L HN 0.459 nan 8.230 nan 0.000 0.452 28 L N 1.642 122.992 121.223 0.211 0.000 2.558 28 L HA 0.111 4.451 4.340 -0.000 0.000 0.225 28 L C 0.358 177.426 176.870 0.330 0.000 1.128 28 L CA 0.671 55.669 54.840 0.263 0.000 0.868 28 L CB -1.158 41.087 42.059 0.310 0.000 1.006 28 L HN 0.826 nan 8.230 nan 0.000 0.454 29 H N -5.017 114.104 119.070 0.085 0.000 2.967 29 H HA 0.533 5.089 4.556 -0.000 0.000 0.318 29 H C -0.126 175.160 175.328 -0.071 0.000 1.375 29 H CA -1.000 55.047 56.048 -0.001 0.000 1.132 29 H CB 0.591 30.355 29.762 0.004 0.000 1.848 29 H HN -0.176 nan 8.280 nan 0.000 0.524 30 R N 0.336 120.736 120.500 -0.165 0.000 2.633 30 R HA 0.520 4.860 4.340 -0.000 0.000 0.348 30 R C -0.598 175.605 176.300 -0.161 0.000 1.100 30 R CA 0.142 56.119 56.100 -0.206 0.000 1.068 30 R CB 1.032 31.232 30.300 -0.168 0.000 1.351 30 R HN 0.556 nan 8.270 nan 0.000 0.575 31 A N 1.487 124.292 122.820 -0.025 0.000 2.341 31 A HA 0.411 4.730 4.320 -0.000 0.000 0.326 31 A C 0.139 177.848 177.584 0.209 0.000 1.402 31 A CA -0.583 51.569 52.037 0.192 0.000 0.957 31 A CB 0.460 19.703 19.000 0.406 0.000 1.151 31 A HN 0.151 nan 8.150 nan 0.000 0.533 32 V N 1.979 121.933 119.914 0.068 0.000 2.834 32 V HA 0.681 4.801 4.120 -0.000 0.000 0.313 32 V C -0.104 176.062 176.094 0.119 0.000 1.060 32 V CA -0.942 61.361 62.300 0.006 0.000 0.989 32 V CB 1.369 33.054 31.823 -0.230 0.000 1.041 32 V HN 0.599 nan 8.190 nan 0.000 0.459 33 I N 5.743 126.257 120.570 -0.094 0.000 2.291 33 I HA 0.366 4.536 4.170 -0.000 0.000 0.292 33 I C -1.982 174.106 176.117 -0.049 0.000 1.064 33 I CA -1.764 59.398 61.300 -0.231 0.000 1.269 33 I CB 1.472 39.118 38.000 -0.591 0.000 1.418 33 I HN 0.616 nan 8.210 nan 0.000 0.485 34 P HA 0.204 nan 4.420 nan 0.000 0.274 34 P C -2.632 174.736 177.300 0.112 0.000 1.256 34 P CA -1.725 61.471 63.100 0.160 0.000 0.795 34 P CB -0.147 31.678 31.700 0.209 0.000 1.038 35 P HA 0.190 nan 4.420 nan 0.000 0.271 35 P C -0.827 176.492 177.300 0.031 0.000 1.220 35 P CA 0.551 63.697 63.100 0.078 0.000 0.768 35 P CB 0.406 32.132 31.700 0.044 0.000 0.848 36 L N 2.939 124.189 121.223 0.045 0.000 2.446 36 L HA 0.272 4.612 4.340 -0.000 0.000 0.268 36 L C 0.392 177.299 176.870 0.062 0.000 0.975 36 L CA -0.445 54.410 54.840 0.024 0.000 0.848 36 L CB 1.944 44.011 42.059 0.013 0.000 1.225 36 L HN 0.205 nan 8.230 nan 0.000 0.410 37 T N 2.917 117.512 114.554 0.069 0.000 2.870 37 T HA 0.238 4.588 4.350 -0.000 0.000 0.300 37 T C 0.977 175.870 174.700 0.323 0.000 0.989 37 T CA -0.242 61.942 62.100 0.140 0.000 1.139 37 T CB 0.722 69.664 68.868 0.122 0.000 0.920 37 T HN 0.462 nan 8.240 nan 0.000 0.537 38 R N 2.594 123.230 120.500 0.227 0.000 2.509 38 R HA 0.186 4.525 4.340 -0.000 0.000 0.297 38 R C 0.306 176.715 176.300 0.183 0.000 0.951 38 R CA -0.292 55.941 56.100 0.221 0.000 1.103 38 R CB 0.217 30.530 30.300 0.022 0.000 1.283 38 R HN 0.578 nan 8.270 nan 0.000 0.534 39 M N 0.722 120.417 119.600 0.157 0.000 2.302 39 M HA -0.226 4.254 4.480 -0.000 0.000 0.200 39 M C 0.171 176.504 176.300 0.054 0.000 0.366 39 M CA 0.820 56.188 55.300 0.113 0.000 0.440 39 M CB -1.555 31.116 32.600 0.118 0.000 1.475 39 M HN 0.013 nan 8.290 nan 0.000 0.905 40 R N -0.421 120.068 120.500 -0.020 0.000 2.393 40 R HA 0.502 4.842 4.340 -0.000 0.000 0.244 40 R C 0.884 177.177 176.300 -0.013 0.000 0.920 40 R CA 0.779 56.854 56.100 -0.042 0.000 1.076 40 R CB 0.708 30.877 30.300 -0.218 0.000 1.119 40 R HN 0.496 nan 8.270 nan 0.000 0.524 41 A N 0.735 123.567 122.820 0.019 0.000 2.388 41 A HA 0.342 4.661 4.320 -0.000 0.000 0.257 41 A C -0.230 177.372 177.584 0.031 0.000 1.095 41 A CA -0.412 51.627 52.037 0.003 0.000 0.791 41 A CB 0.200 19.226 19.000 0.043 0.000 1.029 41 A HN 0.249 nan 8.150 nan 0.000 0.489 42 L N 2.071 123.282 121.223 -0.019 0.000 2.380 42 L HA 0.285 4.625 4.340 -0.000 0.000 0.273 42 L C 0.305 177.223 176.870 0.081 0.000 1.138 42 L CA -0.147 54.696 54.840 0.005 0.000 0.832 42 L CB 0.402 42.417 42.059 -0.072 0.000 1.124 42 L HN 0.884 nan 8.230 nan 0.000 0.454 43 H N 3.460 122.545 119.070 0.025 0.000 2.495 43 H HA 0.561 5.117 4.556 -0.000 0.000 0.348 43 H C -2.335 173.012 175.328 0.031 0.000 1.113 43 H CA -1.611 54.469 56.048 0.054 0.000 1.195 43 H CB 1.427 31.238 29.762 0.081 0.000 1.521 43 H HN 0.393 nan 8.280 nan 0.000 0.509 44 P HA 0.345 nan 4.420 nan 0.000 0.278 44 P C 0.466 177.658 177.300 -0.180 0.000 1.266 44 P CA 0.255 62.977 63.100 -0.630 0.000 0.807 44 P CB 0.903 32.309 31.700 -0.490 0.000 1.094 45 G N 0.086 108.856 108.800 -0.051 0.000 2.176 45 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.232 45 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.232 45 G C 0.264 175.146 174.900 -0.031 0.000 0.986 45 G CA 0.081 45.174 45.100 -0.012 0.000 0.643 45 G HN 0.727 nan 8.290 nan 0.000 0.522 46 N N -0.109 118.644 118.700 0.089 0.000 2.705 46 N HA -0.160 4.580 4.740 -0.000 0.000 0.255 46 N C 0.194 175.667 175.510 -0.061 0.000 1.008 46 N CA 1.002 54.122 53.050 0.117 0.000 0.742 46 N CB -0.480 38.185 38.487 0.296 0.000 0.906 46 N HN 0.566 nan 8.380 nan 0.000 0.541 47 I N -0.036 120.480 120.570 -0.090 0.000 2.428 47 I HA 0.292 4.462 4.170 -0.000 0.000 0.289 47 I C -1.778 174.216 176.117 -0.204 0.000 1.019 47 I CA -2.565 58.630 61.300 -0.175 0.000 1.351 47 I CB 0.350 38.254 38.000 -0.159 0.000 1.412 47 I HN -0.103 nan 8.210 nan 0.000 0.513 48 P HA 0.023 nan 4.420 nan 0.000 0.268 48 P C 0.019 177.144 177.300 -0.292 0.000 1.205 48 P CA -0.272 62.572 63.100 -0.426 0.000 0.771 48 P CB 0.344 31.512 31.700 -0.888 0.000 0.858 49 N N 3.225 121.804 118.700 -0.202 0.000 2.374 49 N HA -0.094 4.646 4.740 -0.000 0.000 0.269 49 N C 0.881 176.253 175.510 -0.231 0.000 1.310 49 N CA 0.491 53.411 53.050 -0.217 0.000 0.877 49 N CB 0.307 38.694 38.487 -0.166 0.000 1.096 49 N HN 0.278 nan 8.380 nan 0.000 0.484 50 R N 2.258 122.596 120.500 -0.270 0.000 2.276 50 R HA -0.022 4.318 4.340 -0.000 0.000 0.203 50 R C 0.120 176.285 176.300 -0.225 0.000 1.017 50 R CA 0.616 56.584 56.100 -0.220 0.000 1.010 50 R CB 0.359 30.544 30.300 -0.192 0.000 0.900 50 R HN 0.553 nan 8.270 nan 0.000 0.469 51 D N -1.062 119.095 120.400 -0.405 0.000 2.324 51 D HA -0.030 4.610 4.640 -0.000 0.000 0.212 51 D C 1.314 177.509 176.300 -0.176 0.000 0.984 51 D CA 0.750 54.481 54.000 -0.447 0.000 0.885 51 D CB 0.221 40.474 40.800 -0.912 0.000 0.996 51 D HN 0.294 nan 8.370 nan 0.000 0.505 52 W N 0.493 121.864 121.300 0.118 0.000 2.592 52 W HA 0.502 5.162 4.660 -0.000 0.000 0.306 52 W C 1.783 178.422 176.519 0.201 0.000 0.991 52 W CA -0.449 57.011 57.345 0.191 0.000 1.430 52 W CB -0.810 28.860 29.460 0.350 0.000 1.017 52 W HN -0.107 nan 8.180 nan 0.000 0.557 53 A N 1.374 124.390 122.820 0.327 0.000 1.859 53 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 53 A C 2.083 179.866 177.584 0.332 0.000 1.198 53 A CA 2.956 55.171 52.037 0.296 0.000 0.629 53 A CB -0.992 18.078 19.000 0.117 0.000 0.830 53 A HN -0.045 nan 8.150 nan 0.000 0.446 54 V N 0.067 120.105 119.914 0.208 0.000 2.287 54 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 54 V C 2.625 178.834 176.094 0.192 0.000 1.053 54 V CA 2.565 64.976 62.300 0.185 0.000 1.027 54 V CB -0.882 30.996 31.823 0.092 0.000 0.646 54 V HN 0.725 nan 8.190 nan 0.000 0.447 55 E N -0.125 120.180 120.200 0.175 0.000 2.038 55 E HA -0.274 4.076 4.350 -0.000 0.000 0.195 55 E C 2.075 178.734 176.600 0.099 0.000 1.000 55 E CA 2.023 58.505 56.400 0.137 0.000 0.803 55 E CB -0.627 29.168 29.700 0.157 0.000 0.750 55 E HN 0.681 nan 8.360 nan 0.000 0.448 56 Y N -0.394 119.848 120.300 -0.097 0.000 2.081 56 Y HA -0.321 4.228 4.550 -0.000 0.000 0.280 56 Y C 1.957 177.741 175.900 -0.193 0.000 1.163 56 Y CA 2.286 60.198 58.100 -0.313 0.000 1.135 56 Y CB -0.710 37.284 38.460 -0.776 0.000 0.970 56 Y HN 0.133 nan 8.280 nan 0.000 0.498 57 Y N 0.376 120.658 120.300 -0.029 0.000 2.163 57 Y HA -0.207 4.343 4.550 -0.000 0.000 0.288 57 Y C 2.766 178.601 175.900 -0.108 0.000 1.136 57 Y CA 2.087 60.119 58.100 -0.114 0.000 1.147 57 Y CB -1.056 37.458 38.460 0.091 0.000 0.987 57 Y HN 0.117 nan 8.280 nan 0.000 0.509 58 T N -0.047 114.589 114.554 0.136 0.000 2.665 58 T HA -0.279 4.071 4.350 -0.000 0.000 0.268 58 T C 1.767 176.481 174.700 0.024 0.000 1.035 58 T CA 1.897 64.041 62.100 0.073 0.000 1.151 58 T CB -0.356 68.557 68.868 0.076 0.000 0.862 58 T HN 0.434 nan 8.240 nan 0.000 0.438 59 Q N 0.160 119.953 119.800 -0.011 0.000 2.170 59 Q HA -0.049 4.291 4.340 -0.000 0.000 0.203 59 Q C 2.455 178.443 176.000 -0.020 0.000 0.976 59 Q CA 1.186 56.980 55.803 -0.016 0.000 0.858 59 Q CB -0.117 28.601 28.738 -0.033 0.000 0.907 59 Q HN 0.363 nan 8.270 nan 0.000 0.433 60 R N -0.280 120.164 120.500 -0.094 0.000 2.246 60 R HA 0.109 4.448 4.340 -0.000 0.000 0.199 60 R C 1.266 177.561 176.300 -0.009 0.000 0.984 60 R CA 0.767 56.823 56.100 -0.074 0.000 1.015 60 R CB 0.295 30.409 30.300 -0.310 0.000 0.930 60 R HN 0.078 nan 8.270 nan 0.000 0.475 61 A N 1.178 124.003 122.820 0.008 0.000 2.411 61 A HA -0.007 4.313 4.320 -0.000 0.000 0.251 61 A C 1.594 179.203 177.584 0.043 0.000 1.317 61 A CA -0.308 51.746 52.037 0.029 0.000 0.904 61 A CB -0.256 18.755 19.000 0.019 0.000 0.993 61 A HN 0.411 nan 8.150 nan 0.000 0.504 62 Q N -0.305 119.530 119.800 0.058 0.000 2.083 62 Q HA -0.083 4.257 4.340 -0.000 0.000 0.198 62 Q C 1.210 177.246 176.000 0.060 0.000 0.969 62 Q CA 0.885 56.720 55.803 0.054 0.000 0.838 62 Q CB -0.383 28.386 28.738 0.052 0.000 0.900 62 Q HN 0.359 nan 8.270 nan 0.000 0.436 63 R N 2.773 123.326 120.500 0.088 0.000 2.242 63 R HA 0.260 4.600 4.340 -0.000 0.000 0.334 63 R C -2.529 173.849 176.300 0.130 0.000 1.071 63 R CA -2.297 53.849 56.100 0.077 0.000 0.922 63 R CB 0.427 30.747 30.300 0.034 0.000 1.023 63 R HN 0.050 nan 8.270 nan 0.000 0.458 64 P HA 0.045 nan 4.420 nan 0.000 0.263 64 P C 0.183 177.597 177.300 0.191 0.000 1.175 64 P CA 1.224 64.379 63.100 0.092 0.000 0.761 64 P CB 0.692 32.433 31.700 0.068 0.000 0.794 65 G N 1.269 110.145 108.800 0.128 0.000 2.136 65 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.242 65 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.242 65 G C 0.171 175.268 174.900 0.328 0.000 0.989 65 G CA -0.065 45.217 45.100 0.303 0.000 0.682 65 G HN 0.591 nan 8.290 nan 0.000 0.522 66 T N 1.047 115.757 114.554 0.259 0.000 2.856 66 T HA 0.551 4.901 4.350 -0.000 0.000 0.292 66 T C 0.561 175.391 174.700 0.216 0.000 0.980 66 T CA 0.113 62.331 62.100 0.196 0.000 1.091 66 T CB 1.474 70.510 68.868 0.279 0.000 0.936 66 T HN 0.463 nan 8.240 nan 0.000 0.503 67 M N 5.181 124.840 119.600 0.097 0.000 2.113 67 M HA 0.483 4.963 4.480 -0.000 0.000 0.352 67 M C -1.362 174.945 176.300 0.012 0.000 1.170 67 M CA -0.414 54.957 55.300 0.118 0.000 1.053 67 M CB 0.131 32.656 32.600 -0.124 0.000 1.601 67 M HN 0.527 nan 8.290 nan 0.000 0.459 68 I N 6.491 127.117 120.570 0.094 0.000 2.354 68 I HA 0.370 4.540 4.170 -0.000 0.000 0.292 68 I C -0.700 175.484 176.117 0.111 0.000 0.989 68 I CA -0.676 60.652 61.300 0.047 0.000 1.188 68 I CB 1.727 39.773 38.000 0.076 0.000 1.342 68 I HN 0.730 nan 8.210 nan 0.000 0.457 69 I N 5.811 126.423 120.570 0.071 0.000 2.328 69 I HA 0.152 4.322 4.170 -0.000 0.000 0.287 69 I C 0.865 177.098 176.117 0.193 0.000 1.012 69 I CA -0.467 60.911 61.300 0.130 0.000 1.195 69 I CB 1.628 39.667 38.000 0.066 0.000 1.350 69 I HN 0.621 nan 8.210 nan 0.000 0.464 70 T N 2.863 117.558 114.554 0.234 0.000 2.724 70 T HA 0.051 4.401 4.350 -0.000 0.000 0.324 70 T C 0.446 175.307 174.700 0.270 0.000 1.071 70 T CA -0.623 61.685 62.100 0.347 0.000 1.061 70 T CB 0.528 69.557 68.868 0.268 0.000 0.990 70 T HN 0.667 nan 8.240 nan 0.000 0.543 71 E N 0.627 121.044 120.200 0.361 0.000 2.418 71 E HA 0.302 4.652 4.350 -0.000 0.000 0.261 71 E C 0.741 177.341 176.600 -0.001 0.000 1.070 71 E CA -0.719 55.773 56.400 0.154 0.000 0.931 71 E CB -0.017 29.818 29.700 0.225 0.000 0.954 71 E HN 0.889 nan 8.360 nan 0.000 0.439 72 G N 0.509 109.091 108.800 -0.363 0.000 2.414 72 G HA2 0.359 4.319 3.960 -0.000 0.000 0.236 72 G HA3 0.359 4.319 3.960 -0.000 0.000 0.236 72 G C -0.691 174.136 174.900 -0.122 0.000 1.293 72 G CA 0.045 44.802 45.100 -0.571 0.000 0.869 72 G HN 0.657 nan 8.290 nan 0.000 0.556 73 A N 1.923 124.786 122.820 0.073 0.000 2.359 73 A HA 0.681 5.001 4.320 -0.000 0.000 0.303 73 A C -0.603 177.119 177.584 0.230 0.000 1.066 73 A CA -0.768 51.344 52.037 0.125 0.000 0.730 73 A CB 0.865 19.955 19.000 0.150 0.000 1.211 73 A HN 0.522 nan 8.150 nan 0.000 0.439 74 F N 2.411 122.654 119.950 0.488 0.000 2.578 74 F HA 0.149 4.676 4.527 -0.000 0.000 0.376 74 F C 1.824 177.846 175.800 0.370 0.000 1.085 74 F CA -0.289 57.926 58.000 0.359 0.000 1.260 74 F CB 0.197 39.395 39.000 0.330 0.000 1.095 74 F HN 0.623 nan 8.300 nan 0.000 0.573 75 I N -0.457 120.310 120.570 0.328 0.000 3.111 75 I HA 0.124 4.294 4.170 -0.000 0.000 0.272 75 I C 0.480 176.680 176.117 0.138 0.000 1.268 75 I CA 0.611 62.018 61.300 0.178 0.000 1.467 75 I CB -0.088 37.841 38.000 -0.118 0.000 1.087 75 I HN 0.462 nan 8.210 nan 0.000 0.467 76 S N -0.706 114.954 115.700 -0.067 0.000 2.627 76 S HA 0.420 4.890 4.470 -0.000 0.000 0.268 76 S C -2.573 171.393 174.600 -1.056 0.000 1.130 76 S CA -0.775 57.038 58.200 -0.645 0.000 0.819 76 S CB 1.259 64.206 63.200 -0.422 0.000 1.100 76 S HN -0.195 nan 8.310 nan 0.000 0.465 77 P HA -0.073 nan 4.420 nan 0.000 0.216 77 P C 1.341 178.331 177.300 -0.518 0.000 1.150 77 P CA 1.477 64.047 63.100 -0.883 0.000 0.837 77 P CB 0.094 31.433 31.700 -0.603 0.000 0.786 78 Q N -0.553 118.984 119.800 -0.437 0.000 2.432 78 Q HA 0.099 4.439 4.340 -0.000 0.000 0.205 78 Q C 1.690 177.573 176.000 -0.195 0.000 0.945 78 Q CA 1.009 56.635 55.803 -0.294 0.000 0.924 78 Q CB -0.961 27.587 28.738 -0.317 0.000 1.016 78 Q HN 0.075 nan 8.270 nan 0.000 0.503 79 A N -0.792 121.886 122.820 -0.237 0.000 2.178 79 A HA 0.412 4.732 4.320 -0.000 0.000 0.211 79 A C 1.220 178.518 177.584 -0.476 0.000 1.157 79 A CA 0.585 52.568 52.037 -0.091 0.000 0.780 79 A CB -0.299 18.709 19.000 0.014 0.000 0.828 79 A HN 0.425 nan 8.150 nan 0.000 0.476 80 G N -2.417 105.879 108.800 -0.839 0.000 2.641 80 G HA2 0.470 4.429 3.960 -0.000 0.000 0.239 80 G HA3 0.470 4.429 3.960 -0.000 0.000 0.239 80 G C 0.616 174.821 174.900 -1.158 0.000 1.402 80 G CA -0.015 43.983 45.100 -1.838 0.000 1.046 80 G HN 1.107 nan 8.290 nan 0.000 0.565 81 G N -3.046 105.100 108.800 -1.090 0.000 4.362 81 G HA2 0.058 4.018 3.960 -0.000 0.000 0.220 81 G HA3 0.058 4.018 3.960 -0.000 0.000 0.220 81 G C -0.799 173.883 174.900 -0.363 0.000 0.795 81 G CA -0.312 44.424 45.100 -0.607 0.000 0.920 81 G HN 0.408 nan 8.290 nan 0.000 0.715 82 Y N 1.688 121.907 120.300 -0.134 0.000 2.326 82 Y HA 0.471 5.021 4.550 -0.000 0.000 0.331 82 Y C 0.626 176.681 175.900 0.258 0.000 0.962 82 Y CA -2.084 56.081 58.100 0.108 0.000 1.167 82 Y CB 1.578 40.145 38.460 0.178 0.000 1.148 82 Y HN -0.080 nan 8.280 nan 0.000 0.463 83 D N 0.898 121.496 120.400 0.331 0.000 2.182 83 D HA -0.158 4.481 4.640 -0.000 0.000 0.201 83 D C 0.517 177.003 176.300 0.310 0.000 0.986 83 D CA 1.443 55.594 54.000 0.251 0.000 0.847 83 D CB 0.236 40.982 40.800 -0.091 0.000 0.942 83 D HN 0.548 nan 8.370 nan 0.000 0.467 84 N N 0.108 118.976 118.700 0.279 0.000 2.273 84 N HA 0.215 4.954 4.740 -0.000 0.000 0.231 84 N C -0.282 175.369 175.510 0.235 0.000 1.134 84 N CA -0.062 53.123 53.050 0.225 0.000 0.856 84 N CB 1.246 39.824 38.487 0.151 0.000 1.068 84 N HN -0.013 nan 8.380 nan 0.000 0.510 85 A N 2.057 125.087 122.820 0.350 0.000 2.312 85 A HA 0.566 4.886 4.320 -0.000 0.000 0.326 85 A C -2.322 175.386 177.584 0.207 0.000 1.172 85 A CA -1.458 50.747 52.037 0.280 0.000 0.821 85 A CB 1.139 20.349 19.000 0.350 0.000 1.166 85 A HN -0.067 nan 8.150 nan 0.000 0.493 86 P HA 0.386 nan 4.420 nan 0.000 0.276 86 P C 0.133 177.568 177.300 0.225 0.000 1.244 86 P CA 0.101 63.298 63.100 0.161 0.000 0.801 86 P CB 1.422 33.226 31.700 0.174 0.000 1.006 87 G N -0.820 108.096 108.800 0.193 0.000 2.597 87 G HA2 0.488 4.448 3.960 -0.000 0.000 0.317 87 G HA3 0.488 4.448 3.960 -0.000 0.000 0.317 87 G C -0.843 174.200 174.900 0.238 0.000 1.230 87 G CA -0.676 44.531 45.100 0.179 0.000 0.996 87 G HN 0.399 nan 8.290 nan 0.000 0.490 88 V N 0.291 120.352 119.914 0.245 0.000 3.293 88 V HA 0.235 4.355 4.120 -0.000 0.000 0.381 88 V C 0.227 176.446 176.094 0.208 0.000 1.465 88 V CA -0.235 62.156 62.300 0.151 0.000 1.331 88 V CB -0.544 31.286 31.823 0.012 0.000 1.160 88 V HN 0.852 nan 8.190 nan 0.000 0.565 89 W N 0.686 122.066 121.300 0.133 0.000 2.993 89 W HA 0.541 5.201 4.660 -0.000 0.000 0.290 89 W C 0.638 177.207 176.519 0.082 0.000 1.203 89 W CA 0.512 57.911 57.345 0.090 0.000 1.582 89 W CB -0.474 29.032 29.460 0.077 0.000 1.033 89 W HN 0.327 nan 8.180 nan 0.000 0.594 90 S N 0.051 115.598 115.700 -0.255 0.000 2.648 90 S HA 0.377 4.847 4.470 -0.000 0.000 0.305 90 S C 0.670 175.227 174.600 -0.072 0.000 1.094 90 S CA -0.458 57.654 58.200 -0.146 0.000 0.983 90 S CB 2.317 65.344 63.200 -0.289 0.000 1.101 90 S HN 0.215 nan 8.310 nan 0.000 0.514 91 E N 0.819 121.003 120.200 -0.027 0.000 2.031 91 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 91 E C 1.732 178.309 176.600 -0.039 0.000 0.994 91 E CA 1.423 57.816 56.400 -0.012 0.000 0.800 91 E CB -0.200 29.499 29.700 -0.002 0.000 0.752 91 E HN 0.882 nan 8.360 nan 0.000 0.447 92 E N 0.650 120.809 120.200 -0.069 0.000 2.171 92 E HA -0.279 4.071 4.350 -0.000 0.000 0.197 92 E C 2.035 178.559 176.600 -0.125 0.000 0.997 92 E CA 1.263 57.607 56.400 -0.093 0.000 0.810 92 E CB 0.125 29.764 29.700 -0.101 0.000 0.738 92 E HN 0.259 nan 8.360 nan 0.000 0.467 93 Q N -0.918 118.798 119.800 -0.140 0.000 2.062 93 Q HA -0.075 4.265 4.340 -0.000 0.000 0.196 93 Q C 2.134 178.166 176.000 0.055 0.000 0.967 93 Q CA 1.158 56.892 55.803 -0.115 0.000 0.832 93 Q CB 0.058 28.699 28.738 -0.162 0.000 0.899 93 Q HN 0.284 nan 8.270 nan 0.000 0.442 94 M N -0.018 119.638 119.600 0.093 0.000 2.213 94 M HA -0.122 4.358 4.480 -0.000 0.000 0.263 94 M C 2.166 178.502 176.300 0.059 0.000 1.062 94 M CA 1.066 56.452 55.300 0.144 0.000 1.105 94 M CB -0.830 31.828 32.600 0.097 0.000 1.385 94 M HN 0.075 nan 8.290 nan 0.000 0.417 95 V N 0.495 120.404 119.914 -0.008 0.000 2.343 95 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 95 V C 2.374 178.420 176.094 -0.080 0.000 1.051 95 V CA 1.588 63.867 62.300 -0.034 0.000 1.036 95 V CB -0.648 31.147 31.823 -0.047 0.000 0.654 95 V HN 0.390 nan 8.190 nan 0.000 0.451 96 E N -1.420 118.690 120.200 -0.149 0.000 2.216 96 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 96 E C 1.946 178.348 176.600 -0.330 0.000 0.988 96 E CA 0.884 57.134 56.400 -0.249 0.000 0.834 96 E CB -0.251 29.245 29.700 -0.340 0.000 0.772 96 E HN 0.789 nan 8.360 nan 0.000 0.479 97 W N 1.349 122.447 121.300 -0.337 0.000 2.476 97 W HA -0.077 4.583 4.660 -0.000 0.000 0.281 97 W C 2.262 178.216 176.519 -0.941 0.000 1.230 97 W CA 1.148 58.082 57.345 -0.685 0.000 1.287 97 W CB 0.036 29.111 29.460 -0.642 0.000 1.108 97 W HN -0.012 nan 8.180 nan 0.000 0.567 98 T N 0.257 114.689 114.554 -0.205 0.000 2.777 98 T HA -0.158 4.192 4.350 -0.000 0.000 0.266 98 T C 1.636 176.314 174.700 -0.035 0.000 1.040 98 T CA 1.188 63.258 62.100 -0.050 0.000 1.141 98 T CB -0.177 68.724 68.868 0.054 0.000 0.868 98 T HN 0.097 nan 8.240 nan 0.000 0.444 99 K N 0.911 121.266 120.400 -0.075 0.000 2.009 99 K HA -0.049 4.271 4.320 -0.000 0.000 0.210 99 K C 2.254 178.832 176.600 -0.036 0.000 1.049 99 K CA 1.290 57.552 56.287 -0.041 0.000 0.929 99 K CB -0.489 31.973 32.500 -0.064 0.000 0.714 99 K HN 0.349 nan 8.250 nan 0.000 0.440 100 I N 0.605 121.104 120.570 -0.117 0.000 2.099 100 I HA -0.299 3.871 4.170 -0.000 0.000 0.239 100 I C 2.295 178.420 176.117 0.014 0.000 1.066 100 I CA 1.439 62.686 61.300 -0.088 0.000 1.324 100 I CB -0.590 37.297 38.000 -0.189 0.000 1.037 100 I HN -0.001 nan 8.210 nan 0.000 0.401 101 F N 1.508 121.449 119.950 -0.015 0.000 2.120 101 F HA -0.231 4.296 4.527 -0.000 0.000 0.300 101 F C 2.300 178.022 175.800 -0.130 0.000 1.095 101 F CA 1.382 59.310 58.000 -0.120 0.000 1.249 101 F CB -1.756 37.230 39.000 -0.023 0.000 0.995 101 F HN 0.222 nan 8.300 nan 0.000 0.480 102 N N -0.077 118.739 118.700 0.194 0.000 2.084 102 N HA -0.131 4.608 4.740 -0.000 0.000 0.190 102 N C 2.039 177.610 175.510 0.102 0.000 1.030 102 N CA 1.020 54.169 53.050 0.165 0.000 0.849 102 N CB -0.320 38.239 38.487 0.120 0.000 1.012 102 N HN 0.236 nan 8.380 nan 0.000 0.423 103 A N 1.219 124.077 122.820 0.063 0.000 1.933 103 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 103 A C 2.129 179.730 177.584 0.028 0.000 1.175 103 A CA 1.020 53.087 52.037 0.050 0.000 0.628 103 A CB -0.613 18.420 19.000 0.056 0.000 0.814 103 A HN 0.198 nan 8.150 nan 0.000 0.444 104 I N -1.202 119.358 120.570 -0.017 0.000 2.226 104 I HA -0.235 3.934 4.170 -0.000 0.000 0.245 104 I C 2.428 178.492 176.117 -0.089 0.000 1.100 104 I CA 1.204 62.458 61.300 -0.076 0.000 1.374 104 I CB -0.462 37.448 38.000 -0.150 0.000 1.057 104 I HN 0.374 nan 8.210 nan 0.000 0.413 105 H N 0.752 119.813 119.070 -0.016 0.000 2.389 105 H HA -0.169 4.387 4.556 -0.000 0.000 0.299 105 H C 2.074 177.369 175.328 -0.056 0.000 1.081 105 H CA 1.555 57.565 56.048 -0.064 0.000 1.345 105 H CB -0.409 29.337 29.762 -0.026 0.000 1.393 105 H HN 0.501 nan 8.280 nan 0.000 0.520 106 E N 1.332 121.592 120.200 0.101 0.000 2.204 106 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 106 E C 0.878 177.493 176.600 0.026 0.000 0.990 106 E CA 0.939 57.372 56.400 0.055 0.000 0.821 106 E CB 0.071 29.801 29.700 0.051 0.000 0.750 106 E HN 0.189 nan 8.360 nan 0.000 0.477 107 K N 0.841 121.249 120.400 0.013 0.000 2.410 107 K HA 0.083 4.403 4.320 -0.000 0.000 0.200 107 K C -0.154 176.425 176.600 -0.035 0.000 1.023 107 K CA -0.026 56.260 56.287 -0.001 0.000 1.149 107 K CB 0.344 32.847 32.500 0.006 0.000 0.859 107 K HN 0.089 nan 8.250 nan 0.000 0.514 108 K N 0.495 120.858 120.400 -0.061 0.000 3.096 108 K HA -0.134 4.186 4.320 -0.000 0.000 0.266 108 K C -0.456 175.943 176.600 -0.335 0.000 1.043 108 K CA 0.423 56.620 56.287 -0.150 0.000 0.758 108 K CB -1.473 30.979 32.500 -0.079 0.000 1.260 108 K HN 0.048 nan 8.250 nan 0.000 0.481 109 S N -0.716 114.768 115.700 -0.360 0.000 2.715 109 S HA 0.827 5.296 4.470 -0.000 0.000 0.307 109 S C -0.420 173.824 174.600 -0.593 0.000 1.119 109 S CA -0.911 56.999 58.200 -0.482 0.000 0.937 109 S CB 0.983 64.105 63.200 -0.129 0.000 1.150 109 S HN 0.212 nan 8.310 nan 0.000 0.521 110 F N 0.363 120.370 119.950 0.095 0.000 2.541 110 F HA 0.788 5.315 4.527 -0.000 0.000 0.331 110 F C -0.018 175.813 175.800 0.053 0.000 1.057 110 F CA -0.959 57.108 58.000 0.112 0.000 0.975 110 F CB 1.273 40.384 39.000 0.185 0.000 1.246 110 F HN 0.250 nan 8.300 nan 0.000 0.484 111 V N 1.765 121.780 119.914 0.169 0.000 2.612 111 V HA 0.482 4.602 4.120 -0.000 0.000 0.301 111 V C -2.143 173.926 176.094 -0.042 0.000 1.059 111 V CA -0.573 61.757 62.300 0.050 0.000 0.886 111 V CB 1.083 32.814 31.823 -0.153 0.000 1.007 111 V HN 0.700 nan 8.190 nan 0.000 0.426 112 W N 4.757 126.004 121.300 -0.087 0.000 2.529 112 W HA 0.695 5.355 4.660 -0.000 0.000 0.321 112 W C -0.291 176.194 176.519 -0.057 0.000 1.047 112 W CA -0.802 56.504 57.345 -0.065 0.000 1.216 112 W CB 1.918 31.391 29.460 0.021 0.000 1.357 112 W HN 0.381 nan 8.180 nan 0.000 0.489 113 V N 3.442 123.399 119.914 0.071 0.000 2.432 113 V HA 0.174 4.294 4.120 -0.000 0.000 0.275 113 V C 0.197 176.335 176.094 0.073 0.000 1.043 113 V CA -0.936 61.362 62.300 -0.005 0.000 0.925 113 V CB 1.116 32.836 31.823 -0.172 0.000 0.985 113 V HN 0.516 nan 8.190 nan 0.000 0.466 114 Q N 4.761 124.602 119.800 0.070 0.000 2.295 114 Q HA 0.401 4.741 4.340 -0.000 0.000 0.259 114 Q C -1.001 175.049 176.000 0.084 0.000 0.976 114 Q CA -0.402 55.451 55.803 0.083 0.000 0.923 114 Q CB 0.791 29.538 28.738 0.015 0.000 1.185 114 Q HN 0.676 nan 8.270 nan 0.000 0.410 115 L N 4.675 125.994 121.223 0.159 0.000 2.290 115 L HA 0.319 4.659 4.340 -0.000 0.000 0.284 115 L C -0.563 176.492 176.870 0.308 0.000 1.078 115 L CA -0.521 54.447 54.840 0.213 0.000 0.815 115 L CB 0.393 42.624 42.059 0.288 0.000 1.162 115 L HN 0.651 nan 8.230 nan 0.000 0.435 116 W N 4.452 125.800 121.300 0.079 0.000 2.666 116 W HA 0.621 5.281 4.660 -0.000 0.000 0.334 116 W C -1.197 175.395 176.519 0.122 0.000 1.051 116 W CA -0.921 56.474 57.345 0.083 0.000 1.224 116 W CB 1.713 31.184 29.460 0.018 0.000 1.405 116 W HN -0.015 nan 8.180 nan 0.000 0.513 117 V N 7.527 127.558 119.914 0.196 0.000 2.567 117 V HA 0.135 4.255 4.120 -0.000 0.000 0.298 117 V C 0.723 176.725 176.094 -0.154 0.000 1.047 117 V CA -0.572 61.708 62.300 -0.033 0.000 0.880 117 V CB 1.375 33.163 31.823 -0.059 0.000 1.009 117 V HN 0.607 nan 8.190 nan 0.000 0.429 118 L N 3.250 124.267 121.223 -0.343 0.000 2.109 118 L HA 0.223 4.563 4.340 -0.000 0.000 0.207 118 L C 1.887 178.785 176.870 0.046 0.000 1.086 118 L CA 1.502 56.200 54.840 -0.237 0.000 0.760 118 L CB -0.612 41.101 42.059 -0.577 0.000 0.910 118 L HN 0.985 nan 8.230 nan 0.000 0.437 119 G N 0.992 109.761 108.800 -0.052 0.000 2.583 119 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.292 119 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.292 119 G C 0.172 175.109 174.900 0.061 0.000 1.203 119 G CA 0.504 45.577 45.100 -0.046 0.000 0.987 119 G HN 0.511 nan 8.290 nan 0.000 0.554 120 W N 1.237 122.474 121.300 -0.106 0.000 3.077 120 W HA 0.620 5.280 4.660 -0.000 0.000 0.245 120 W C 1.951 178.565 176.519 0.160 0.000 1.316 120 W CA 1.201 58.501 57.345 -0.076 0.000 1.537 120 W CB -1.509 27.896 29.460 -0.092 0.000 1.131 120 W HN 1.093 nan 8.180 nan 0.000 0.695 121 A N 0.713 123.833 122.820 0.500 0.000 2.218 121 A HA 0.556 4.876 4.320 -0.000 0.000 0.209 121 A C 1.452 179.099 177.584 0.104 0.000 1.168 121 A CA 0.448 52.677 52.037 0.320 0.000 0.804 121 A CB -0.781 18.492 19.000 0.456 0.000 0.834 121 A HN 0.203 nan 8.150 nan 0.000 0.482 122 A N -0.419 122.388 122.820 -0.021 0.000 2.322 122 A HA 0.587 4.907 4.320 -0.000 0.000 0.269 122 A C -0.574 176.963 177.584 -0.078 0.000 1.094 122 A CA -0.446 51.373 52.037 -0.364 0.000 0.807 122 A CB -0.122 18.656 19.000 -0.370 0.000 1.047 122 A HN 0.214 nan 8.150 nan 0.000 0.487 123 F N 1.546 121.496 119.950 -0.000 0.000 2.472 123 F HA 0.321 4.848 4.527 -0.000 0.000 0.364 123 F C -1.570 174.130 175.800 -0.168 0.000 1.090 123 F CA -1.675 56.296 58.000 -0.048 0.000 1.188 123 F CB 0.556 39.568 39.000 0.020 0.000 1.105 123 F HN 0.395 nan 8.300 nan 0.000 0.536 124 P HA -0.146 nan 4.420 nan 0.000 0.220 124 P C 1.181 178.399 177.300 -0.137 0.000 1.148 124 P CA 1.316 64.211 63.100 -0.342 0.000 0.803 124 P CB 0.147 31.445 31.700 -0.669 0.000 0.782 125 D N -0.724 119.628 120.400 -0.080 0.000 2.084 125 D HA -0.186 4.454 4.640 -0.000 0.000 0.194 125 D C 1.441 177.732 176.300 -0.015 0.000 0.990 125 D CA 1.317 55.284 54.000 -0.056 0.000 0.826 125 D CB -1.372 39.385 40.800 -0.072 0.000 0.971 125 D HN 0.052 nan 8.370 nan 0.000 0.453 126 N N 0.814 119.535 118.700 0.035 0.000 2.069 126 N HA -0.093 4.646 4.740 -0.000 0.000 0.191 126 N C 2.262 177.779 175.510 0.011 0.000 1.031 126 N CA 0.713 53.791 53.050 0.046 0.000 0.852 126 N CB -0.555 38.000 38.487 0.113 0.000 1.018 126 N HN 0.296 nan 8.380 nan 0.000 0.423 127 L N 0.650 121.864 121.223 -0.014 0.000 2.046 127 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 127 L C 2.402 179.258 176.870 -0.023 0.000 1.077 127 L CA 1.289 56.109 54.840 -0.034 0.000 0.747 127 L CB -0.503 41.541 42.059 -0.024 0.000 0.896 127 L HN 0.111 nan 8.230 nan 0.000 0.432 128 A N -0.217 122.588 122.820 -0.024 0.000 1.969 128 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 128 A C 2.435 180.011 177.584 -0.015 0.000 1.169 128 A CA 1.501 53.525 52.037 -0.023 0.000 0.635 128 A CB -0.556 18.424 19.000 -0.034 0.000 0.810 128 A HN 0.359 nan 8.150 nan 0.000 0.445 129 R N 0.151 120.647 120.500 -0.006 0.000 2.070 129 R HA -0.157 4.183 4.340 -0.000 0.000 0.232 129 R C 0.482 176.789 176.300 0.013 0.000 1.138 129 R CA 1.892 57.997 56.100 0.008 0.000 0.936 129 R CB -0.396 29.918 30.300 0.025 0.000 0.839 129 R HN 0.365 nan 8.270 nan 0.000 0.429 130 D N -0.474 119.935 120.400 0.016 0.000 2.338 130 D HA 0.073 4.713 4.640 -0.000 0.000 0.239 130 D C 0.626 176.917 176.300 -0.014 0.000 1.095 130 D CA 1.036 55.043 54.000 0.011 0.000 0.888 130 D CB 0.103 40.914 40.800 0.020 0.000 0.899 130 D HN 0.628 nan 8.370 nan 0.000 0.525 131 G N 0.768 109.557 108.800 -0.018 0.000 2.221 131 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.265 131 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.265 131 G C 0.145 175.017 174.900 -0.046 0.000 1.041 131 G CA 0.114 45.196 45.100 -0.029 0.000 0.807 131 G HN 0.343 nan 8.290 nan 0.000 0.502 132 L N -1.146 120.048 121.223 -0.048 0.000 2.365 132 L HA 0.706 5.046 4.340 -0.000 0.000 0.267 132 L C 1.338 178.186 176.870 -0.037 0.000 1.033 132 L CA -1.340 53.461 54.840 -0.065 0.000 0.802 132 L CB 0.870 42.877 42.059 -0.086 0.000 1.267 132 L HN 0.134 nan 8.230 nan 0.000 0.457 133 R N -0.397 120.078 120.500 -0.041 0.000 2.541 133 R HA 0.236 4.576 4.340 -0.000 0.000 0.263 133 R C -1.208 175.173 176.300 0.135 0.000 1.112 133 R CA -0.586 55.517 56.100 0.006 0.000 1.170 133 R CB 0.520 30.773 30.300 -0.079 0.000 1.167 133 R HN 0.393 nan 8.270 nan 0.000 0.582 134 Y N 1.765 122.087 120.300 0.036 0.000 2.919 134 Y HA 0.213 4.762 4.550 -0.000 0.000 0.341 134 Y C -1.073 174.915 175.900 0.147 0.000 1.045 134 Y CA -1.444 56.700 58.100 0.073 0.000 1.218 134 Y CB -0.230 38.274 38.460 0.074 0.000 1.137 134 Y HN 0.513 nan 8.280 nan 0.000 0.577 135 D N 1.737 122.149 120.400 0.020 0.000 2.358 135 D HA 0.436 5.076 4.640 -0.000 0.000 0.244 135 D C -0.285 175.924 176.300 -0.151 0.000 1.163 135 D CA 0.290 54.307 54.000 0.027 0.000 0.945 135 D CB 1.738 42.646 40.800 0.180 0.000 1.152 135 D HN 0.408 nan 8.370 nan 0.000 0.451 136 S N -1.741 113.887 115.700 -0.120 0.000 2.707 136 S HA 0.401 4.871 4.470 -0.000 0.000 0.270 136 S C 0.312 174.691 174.600 -0.368 0.000 1.031 136 S CA 0.005 58.044 58.200 -0.268 0.000 0.866 136 S CB 0.424 63.438 63.200 -0.309 0.000 1.114 136 S HN 0.347 nan 8.310 nan 0.000 0.465 137 A N 1.842 124.229 122.820 -0.721 0.000 1.865 137 A HA 0.224 4.544 4.320 -0.000 0.000 0.217 137 A C 1.073 178.287 177.584 -0.617 0.000 1.191 137 A CA 2.051 53.388 52.037 -1.167 0.000 0.623 137 A CB -0.934 17.154 19.000 -1.519 0.000 0.826 137 A HN 0.959 nan 8.150 nan 0.000 0.444 138 S N -0.926 114.483 115.700 -0.485 0.000 2.766 138 S HA 0.472 4.942 4.470 -0.000 0.000 0.307 138 S C -0.107 174.350 174.600 -0.239 0.000 1.121 138 S CA 0.031 58.034 58.200 -0.329 0.000 0.980 138 S CB 1.325 64.335 63.200 -0.316 0.000 1.159 138 S HN 0.608 nan 8.310 nan 0.000 0.546 139 D N -1.123 119.157 120.400 -0.200 0.000 2.539 139 D HA -0.005 4.635 4.640 -0.000 0.000 0.232 139 D C 0.197 176.357 176.300 -0.233 0.000 1.256 139 D CA -0.176 53.752 54.000 -0.119 0.000 0.810 139 D CB -0.524 40.248 40.800 -0.047 0.000 1.090 139 D HN 0.583 nan 8.370 nan 0.000 0.519 140 N N 0.497 118.994 118.700 -0.339 0.000 2.187 140 N HA 0.112 4.852 4.740 -0.000 0.000 0.212 140 N C -0.531 174.629 175.510 -0.584 0.000 1.152 140 N CA -0.156 52.655 53.050 -0.399 0.000 0.872 140 N CB 1.566 39.926 38.487 -0.211 0.000 1.025 140 N HN -0.099 nan 8.380 nan 0.000 0.514 141 V N 1.483 120.993 119.914 -0.674 0.000 2.638 141 V HA 0.522 4.642 4.120 -0.000 0.000 0.306 141 V C -1.156 174.669 176.094 -0.450 0.000 1.052 141 V CA -0.739 61.260 62.300 -0.501 0.000 0.885 141 V CB 1.298 32.943 31.823 -0.297 0.000 0.999 141 V HN -0.041 nan 8.190 nan 0.000 0.424 142 F N 2.058 122.070 119.950 0.104 0.000 2.594 142 F HA 0.572 5.099 4.527 -0.000 0.000 0.335 142 F C 1.099 176.605 175.800 -0.490 0.000 1.058 142 F CA -1.106 56.888 58.000 -0.010 0.000 0.981 142 F CB 1.745 40.745 39.000 -0.000 0.000 1.289 142 F HN 0.461 nan 8.300 nan 0.000 0.490 143 M N 0.346 119.507 119.600 -0.731 0.000 2.062 143 M HA -0.055 4.425 4.480 -0.000 0.000 0.259 143 M C -0.583 175.433 176.300 -0.473 0.000 1.076 143 M CA 2.122 56.678 55.300 -1.240 0.000 1.122 143 M CB 0.054 31.877 32.600 -1.295 0.000 1.312 143 M HN 0.849 nan 8.290 nan 0.000 0.412 144 D N -2.561 117.693 120.400 -0.244 0.000 2.759 144 D HA 0.450 5.090 4.640 -0.000 0.000 0.321 144 D C 0.268 176.534 176.300 -0.057 0.000 1.267 144 D CA -0.091 53.839 54.000 -0.116 0.000 0.933 144 D CB 0.369 41.097 40.800 -0.119 0.000 1.431 144 D HN 0.100 nan 8.370 nan 0.000 0.504 145 A N 0.204 123.001 122.820 -0.039 0.000 1.849 145 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 145 A C 1.816 179.367 177.584 -0.055 0.000 1.202 145 A CA 2.515 54.532 52.037 -0.033 0.000 0.629 145 A CB -1.403 17.584 19.000 -0.023 0.000 0.834 145 A HN 0.765 nan 8.150 nan 0.000 0.447 146 E N -1.295 118.873 120.200 -0.053 0.000 2.153 146 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 146 E C 1.859 178.415 176.600 -0.072 0.000 0.988 146 E CA 1.175 57.539 56.400 -0.060 0.000 0.811 146 E CB -0.375 29.296 29.700 -0.049 0.000 0.746 146 E HN 0.552 nan 8.360 nan 0.000 0.466 147 Q N 0.928 120.689 119.800 -0.065 0.000 2.170 147 Q HA -0.172 4.168 4.340 -0.000 0.000 0.203 147 Q C 2.021 177.945 176.000 -0.127 0.000 0.976 147 Q CA 1.935 57.702 55.803 -0.060 0.000 0.858 147 Q CB -0.024 28.694 28.738 -0.034 0.000 0.907 147 Q HN 0.769 nan 8.270 nan 0.000 0.433 148 E N -0.877 119.224 120.200 -0.164 0.000 2.250 148 E HA 0.081 4.431 4.350 -0.000 0.000 0.192 148 E C 1.826 178.295 176.600 -0.217 0.000 0.986 148 E CA 0.680 56.905 56.400 -0.291 0.000 0.849 148 E CB -0.082 29.381 29.700 -0.396 0.000 0.797 148 E HN 0.146 nan 8.360 nan 0.000 0.482 149 A N 2.263 124.995 122.820 -0.147 0.000 1.855 149 A HA -0.155 4.165 4.320 -0.000 0.000 0.215 149 A C 2.159 179.665 177.584 -0.130 0.000 1.191 149 A CA 1.605 53.571 52.037 -0.118 0.000 0.613 149 A CB -0.380 18.566 19.000 -0.090 0.000 0.829 149 A HN 0.116 nan 8.150 nan 0.000 0.442 150 K N -0.388 119.928 120.400 -0.140 0.000 2.009 150 K HA -0.132 4.188 4.320 -0.000 0.000 0.210 150 K C 2.358 178.847 176.600 -0.186 0.000 1.049 150 K CA 1.237 57.432 56.287 -0.153 0.000 0.929 150 K CB -0.393 32.017 32.500 -0.151 0.000 0.714 150 K HN 0.438 nan 8.250 nan 0.000 0.440 151 A N 1.617 124.289 122.820 -0.246 0.000 1.892 151 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 151 A C 2.069 179.550 177.584 -0.172 0.000 1.188 151 A CA 2.003 53.872 52.037 -0.280 0.000 0.631 151 A CB -0.360 18.459 19.000 -0.302 0.000 0.822 151 A HN 0.108 nan 8.150 nan 0.000 0.447 152 K N -0.248 120.060 120.400 -0.154 0.000 2.116 152 K HA -0.019 4.301 4.320 -0.000 0.000 0.203 152 K C 1.937 178.487 176.600 -0.083 0.000 1.052 152 K CA 1.544 57.767 56.287 -0.106 0.000 0.952 152 K CB -0.188 32.250 32.500 -0.102 0.000 0.729 152 K HN 0.320 nan 8.250 nan 0.000 0.446 153 K N 0.220 120.565 120.400 -0.092 0.000 2.032 153 K HA -0.020 4.300 4.320 -0.000 0.000 0.209 153 K C 1.458 178.016 176.600 -0.070 0.000 1.048 153 K CA 1.708 57.949 56.287 -0.076 0.000 0.927 153 K CB -0.467 31.983 32.500 -0.084 0.000 0.712 153 K HN 0.149 nan 8.250 nan 0.000 0.441 154 A N 0.218 122.988 122.820 -0.084 0.000 2.238 154 A HA 0.084 4.404 4.320 -0.000 0.000 0.208 154 A C 0.303 177.852 177.584 -0.059 0.000 1.177 154 A CA 0.542 52.535 52.037 -0.073 0.000 0.804 154 A CB -0.725 18.221 19.000 -0.091 0.000 0.823 154 A HN 0.620 nan 8.150 nan 0.000 0.482 155 N N 0.091 118.758 118.700 -0.055 0.000 2.686 155 N HA -0.231 4.508 4.740 -0.000 0.000 0.261 155 N C -0.467 175.030 175.510 -0.021 0.000 1.001 155 N CA 1.222 54.251 53.050 -0.034 0.000 0.764 155 N CB -1.817 36.656 38.487 -0.023 0.000 0.898 155 N HN 0.701 nan 8.380 nan 0.000 0.544 156 N N 0.249 118.933 118.700 -0.028 0.000 2.752 156 N HA 0.215 4.955 4.740 -0.000 0.000 0.260 156 N C -2.765 172.793 175.510 0.079 0.000 1.562 156 N CA -1.461 51.594 53.050 0.009 0.000 0.788 156 N CB 0.955 39.421 38.487 -0.035 0.000 1.192 156 N HN 0.135 nan 8.380 nan 0.000 0.503 157 P HA -0.095 nan 4.420 nan 0.000 0.268 157 P C -0.632 176.871 177.300 0.338 0.000 1.208 157 P CA 0.121 63.332 63.100 0.185 0.000 0.777 157 P CB 0.871 32.655 31.700 0.139 0.000 0.875 158 Q N 1.368 121.413 119.800 0.408 0.000 2.289 158 Q HA -0.015 4.324 4.340 -0.000 0.000 0.273 158 Q C -0.405 175.727 176.000 0.220 0.000 1.029 158 Q CA 0.197 56.187 55.803 0.311 0.000 0.896 158 Q CB -0.015 28.972 28.738 0.415 0.000 1.182 158 Q HN 0.518 nan 8.270 nan 0.000 0.385 159 H N 1.653 120.751 119.070 0.046 0.000 2.511 159 H HA 0.372 4.928 4.556 -0.000 0.000 0.328 159 H C -1.139 174.179 175.328 -0.017 0.000 1.044 159 H CA -0.556 55.510 56.048 0.030 0.000 1.212 159 H CB 1.226 31.015 29.762 0.046 0.000 1.428 159 H HN 0.527 nan 8.280 nan 0.000 0.483 160 S N 6.100 121.462 115.700 -0.565 0.000 2.448 160 S HA 0.160 4.630 4.470 -0.000 0.000 0.279 160 S C 0.147 174.383 174.600 -0.607 0.000 1.195 160 S CA -0.690 57.236 58.200 -0.457 0.000 1.051 160 S CB -0.112 62.906 63.200 -0.303 0.000 0.948 160 S HN 0.539 nan 8.310 nan 0.000 0.493 161 L N 3.811 124.890 121.223 -0.240 0.000 2.543 161 L HA 0.047 4.387 4.340 -0.000 0.000 0.285 161 L C 1.457 178.298 176.870 -0.048 0.000 1.236 161 L CA -0.131 54.710 54.840 0.003 0.000 0.871 161 L CB -0.059 42.101 42.059 0.169 0.000 1.121 161 L HN 0.632 nan 8.230 nan 0.000 0.501 162 T N -0.624 113.942 114.554 0.020 0.000 2.824 162 T HA 0.219 4.569 4.350 -0.000 0.000 0.277 162 T C 0.881 175.531 174.700 -0.084 0.000 0.975 162 T CA -0.870 61.219 62.100 -0.019 0.000 0.966 162 T CB 1.144 70.029 68.868 0.028 0.000 1.054 162 T HN 0.510 nan 8.240 nan 0.000 0.533 163 K N 0.088 120.442 120.400 -0.076 0.000 2.283 163 K HA -0.067 4.253 4.320 -0.000 0.000 0.202 163 K C 1.538 178.071 176.600 -0.112 0.000 1.048 163 K CA 1.134 57.347 56.287 -0.124 0.000 0.948 163 K CB -0.030 32.480 32.500 0.017 0.000 0.742 163 K HN 0.582 nan 8.250 nan 0.000 0.458 164 D N 0.889 121.255 120.400 -0.055 0.000 2.213 164 D HA -0.084 4.556 4.640 -0.000 0.000 0.205 164 D C 1.367 177.644 176.300 -0.039 0.000 0.961 164 D CA 0.935 54.912 54.000 -0.039 0.000 0.853 164 D CB 0.288 41.078 40.800 -0.017 0.000 0.967 164 D HN 0.336 nan 8.370 nan 0.000 0.496 165 E N 0.481 120.669 120.200 -0.020 0.000 2.216 165 E HA -0.006 4.344 4.350 -0.000 0.000 0.192 165 E C 2.161 178.803 176.600 0.069 0.000 0.988 165 E CA 0.161 56.576 56.400 0.025 0.000 0.834 165 E CB 0.284 30.048 29.700 0.108 0.000 0.772 165 E HN 0.261 nan 8.360 nan 0.000 0.479 166 I N 1.311 121.813 120.570 -0.113 0.000 2.353 166 I HA -0.244 3.925 4.170 -0.000 0.000 0.248 166 I C 2.157 178.145 176.117 -0.215 0.000 1.119 166 I CA 1.121 62.186 61.300 -0.392 0.000 1.417 166 I CB -0.030 37.342 38.000 -1.046 0.000 1.078 166 I HN 0.001 nan 8.210 nan 0.000 0.421 167 K N 0.104 120.420 120.400 -0.139 0.000 2.097 167 K HA -0.246 4.074 4.320 -0.000 0.000 0.205 167 K C 2.118 178.742 176.600 0.039 0.000 1.050 167 K CA 1.226 57.490 56.287 -0.037 0.000 0.938 167 K CB -0.146 32.334 32.500 -0.033 0.000 0.718 167 K HN 0.123 nan 8.250 nan 0.000 0.442 168 Q N 0.238 120.048 119.800 0.017 0.000 2.124 168 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 168 Q C 1.475 177.484 176.000 0.015 0.000 0.977 168 Q CA 1.621 57.411 55.803 -0.021 0.000 0.850 168 Q CB -0.255 28.421 28.738 -0.104 0.000 0.901 168 Q HN 0.339 nan 8.270 nan 0.000 0.429 169 Y N -0.451 119.910 120.300 0.101 0.000 2.352 169 Y HA -0.027 4.522 4.550 -0.000 0.000 0.292 169 Y C 1.776 177.886 175.900 0.349 0.000 1.136 169 Y CA 1.006 59.225 58.100 0.198 0.000 1.227 169 Y CB 0.069 38.748 38.460 0.365 0.000 0.991 169 Y HN 0.140 nan 8.280 nan 0.000 0.545 170 I N -0.933 119.911 120.570 0.458 0.000 2.500 170 I HA -0.215 3.955 4.170 -0.000 0.000 0.252 170 I C 1.977 178.255 176.117 0.269 0.000 1.142 170 I CA 0.843 62.374 61.300 0.385 0.000 1.451 170 I CB -0.105 38.031 38.000 0.227 0.000 1.093 170 I HN -0.048 nan 8.210 nan 0.000 0.430 171 K N 1.167 121.672 120.400 0.174 0.000 2.001 171 K HA -0.131 4.189 4.320 -0.000 0.000 0.208 171 K C 1.905 178.575 176.600 0.116 0.000 1.048 171 K CA 1.392 57.744 56.287 0.109 0.000 0.932 171 K CB -0.333 32.197 32.500 0.050 0.000 0.715 171 K HN 0.256 nan 8.250 nan 0.000 0.437 172 E N -0.977 119.278 120.200 0.092 0.000 2.160 172 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 172 E C 1.759 178.407 176.600 0.079 0.000 0.991 172 E CA 1.118 57.542 56.400 0.041 0.000 0.810 172 E CB -0.195 29.467 29.700 -0.064 0.000 0.742 172 E HN 0.301 nan 8.360 nan 0.000 0.466 173 Y N 0.220 120.594 120.300 0.122 0.000 2.133 173 Y HA -0.224 4.325 4.550 -0.000 0.000 0.287 173 Y C 2.371 178.322 175.900 0.086 0.000 1.134 173 Y CA 0.933 59.102 58.100 0.114 0.000 1.133 173 Y CB -0.492 38.033 38.460 0.109 0.000 0.987 173 Y HN -0.128 nan 8.280 nan 0.000 0.502 174 V N -0.116 119.945 119.914 0.245 0.000 2.252 174 V HA -0.357 3.763 4.120 -0.000 0.000 0.249 174 V C 2.322 178.484 176.094 0.113 0.000 1.056 174 V CA 2.279 64.667 62.300 0.148 0.000 1.022 174 V CB -0.724 31.166 31.823 0.111 0.000 0.641 174 V HN 0.328 nan 8.190 nan 0.000 0.445 175 Q N 0.246 120.111 119.800 0.107 0.000 2.050 175 Q HA -0.139 4.200 4.340 -0.000 0.000 0.202 175 Q C 2.164 178.222 176.000 0.097 0.000 0.980 175 Q CA 2.284 58.142 55.803 0.091 0.000 0.840 175 Q CB -0.744 28.047 28.738 0.088 0.000 0.898 175 Q HN 0.611 nan 8.270 nan 0.000 0.424 176 A N 0.081 122.968 122.820 0.112 0.000 1.933 176 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 176 A C 2.259 179.889 177.584 0.078 0.000 1.175 176 A CA 1.910 54.013 52.037 0.110 0.000 0.628 176 A CB -1.092 17.975 19.000 0.113 0.000 0.814 176 A HN 0.490 nan 8.150 nan 0.000 0.444 177 A N -0.207 122.668 122.820 0.092 0.000 1.902 177 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 177 A C 2.117 179.716 177.584 0.025 0.000 1.181 177 A CA 1.826 53.899 52.037 0.061 0.000 0.623 177 A CB -0.408 18.643 19.000 0.086 0.000 0.818 177 A HN 0.541 nan 8.150 nan 0.000 0.443 178 K N -0.100 120.324 120.400 0.040 0.000 2.057 178 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 178 K C 1.681 178.297 176.600 0.027 0.000 1.049 178 K CA 1.721 58.023 56.287 0.026 0.000 0.931 178 K CB -0.319 32.204 32.500 0.037 0.000 0.714 178 K HN 0.671 nan 8.250 nan 0.000 0.440 179 N N 0.075 118.803 118.700 0.045 0.000 2.309 179 N HA -0.082 4.658 4.740 -0.000 0.000 0.182 179 N C 1.530 177.075 175.510 0.058 0.000 1.018 179 N CA 0.712 53.796 53.050 0.057 0.000 0.876 179 N CB 0.092 38.623 38.487 0.074 0.000 0.972 179 N HN 0.008 nan 8.380 nan 0.000 0.434 180 S N 0.661 116.372 115.700 0.019 0.000 2.377 180 S HA 0.047 4.516 4.470 -0.000 0.000 0.223 180 S C 1.836 176.396 174.600 -0.067 0.000 1.030 180 S CA 0.492 58.688 58.200 -0.008 0.000 0.970 180 S CB 0.056 63.204 63.200 -0.087 0.000 0.830 180 S HN 0.227 nan 8.310 nan 0.000 0.473 181 I N 2.142 122.665 120.570 -0.079 0.000 2.233 181 I HA -0.033 4.137 4.170 -0.000 0.000 0.243 181 I C 2.737 178.825 176.117 -0.048 0.000 1.093 181 I CA 1.003 62.236 61.300 -0.112 0.000 1.380 181 I CB -1.786 36.156 38.000 -0.096 0.000 1.067 181 I HN 0.212 nan 8.210 nan 0.000 0.413 182 A N 0.917 123.737 122.820 0.000 0.000 1.978 182 A HA -0.121 4.199 4.320 -0.000 0.000 0.220 182 A C 2.384 180.011 177.584 0.071 0.000 1.170 182 A CA 1.914 53.969 52.037 0.029 0.000 0.636 182 A CB -0.677 18.346 19.000 0.038 0.000 0.810 182 A HN 0.419 nan 8.150 nan 0.000 0.448 183 A N -2.158 120.741 122.820 0.132 0.000 2.206 183 A HA 0.407 4.727 4.320 -0.000 0.000 0.211 183 A C 1.691 179.475 177.584 0.334 0.000 1.158 183 A CA 1.292 53.481 52.037 0.253 0.000 0.761 183 A CB -0.697 18.525 19.000 0.369 0.000 0.801 183 A HN 1.891 nan 8.150 nan 0.000 0.473 184 G N -2.377 106.500 108.800 0.128 0.000 2.143 184 G HA2 0.201 4.161 3.960 -0.000 0.000 0.175 184 G HA3 0.201 4.161 3.960 -0.000 0.000 0.175 184 G C 0.288 175.058 174.900 -0.216 0.000 1.004 184 G CA 0.066 45.196 45.100 0.050 0.000 0.671 184 G HN 1.417 nan 8.290 nan 0.000 0.512 185 A N 0.070 122.525 122.820 -0.608 0.000 2.371 185 A HA 0.580 4.900 4.320 -0.000 0.000 0.257 185 A C 1.063 178.335 177.584 -0.519 0.000 1.089 185 A CA 0.475 51.950 52.037 -0.937 0.000 0.794 185 A CB 0.387 18.789 19.000 -0.997 0.000 1.029 185 A HN 0.149 nan 8.150 nan 0.000 0.488 186 D N 0.542 120.621 120.400 -0.536 0.000 2.363 186 D HA 0.290 4.930 4.640 -0.000 0.000 0.226 186 D C 0.836 176.521 176.300 -1.025 0.000 1.020 186 D CA 1.701 55.346 54.000 -0.591 0.000 0.892 186 D CB 0.257 40.788 40.800 -0.449 0.000 0.900 186 D HN 0.907 nan 8.370 nan 0.000 0.531 187 G N -0.356 107.866 108.800 -0.963 0.000 2.352 187 G HA2 0.294 4.254 3.960 -0.000 0.000 0.302 187 G HA3 0.294 4.254 3.960 -0.000 0.000 0.302 187 G C -1.276 173.425 174.900 -0.332 0.000 1.370 187 G CA -0.360 44.224 45.100 -0.860 0.000 0.918 187 G HN 0.153 nan 8.290 nan 0.000 0.610 188 V N -2.568 117.364 119.914 0.031 0.000 2.960 188 V HA 0.944 5.064 4.120 -0.000 0.000 0.315 188 V C -0.295 176.011 176.094 0.353 0.000 1.087 188 V CA -0.793 61.620 62.300 0.187 0.000 0.982 188 V CB 1.966 33.842 31.823 0.088 0.000 1.039 188 V HN 1.109 nan 8.190 nan 0.000 0.437 189 E N 2.016 122.385 120.200 0.282 0.000 2.210 189 E HA 0.549 4.899 4.350 -0.000 0.000 0.266 189 E C -1.282 175.397 176.600 0.131 0.000 0.883 189 E CA -0.932 55.590 56.400 0.204 0.000 0.761 189 E CB 2.027 31.903 29.700 0.292 0.000 1.156 189 E HN 0.807 nan 8.360 nan 0.000 0.412 190 I N 4.073 124.670 120.570 0.045 0.000 2.337 190 I HA 0.107 4.276 4.170 -0.000 0.000 0.291 190 I C 0.221 176.380 176.117 0.071 0.000 1.046 190 I CA -0.564 60.774 61.300 0.063 0.000 1.324 190 I CB 0.594 38.559 38.000 -0.059 0.000 1.409 190 I HN 0.384 nan 8.210 nan 0.000 0.494 191 N N 4.777 123.575 118.700 0.164 0.000 2.402 191 N HA 0.048 4.788 4.740 -0.000 0.000 0.252 191 N C -0.131 175.488 175.510 0.183 0.000 1.118 191 N CA 0.422 53.583 53.050 0.184 0.000 0.945 191 N CB 0.870 39.519 38.487 0.270 0.000 1.147 191 N HN 0.488 nan 8.380 nan 0.000 0.495 192 S N 1.787 117.545 115.700 0.097 0.000 2.751 192 S HA 0.592 5.062 4.470 -0.000 0.000 0.247 192 S C -0.268 174.384 174.600 0.086 0.000 1.103 192 S CA -0.367 57.873 58.200 0.066 0.000 1.090 192 S CB -0.325 62.865 63.200 -0.017 0.000 0.928 192 S HN 0.703 nan 8.310 nan 0.000 0.502 193 A N 0.338 123.228 122.820 0.117 0.000 2.726 193 A HA 0.679 4.999 4.320 -0.000 0.000 0.248 193 A C 0.034 177.707 177.584 0.150 0.000 1.249 193 A CA -0.445 51.599 52.037 0.012 0.000 0.846 193 A CB 0.034 18.879 19.000 -0.258 0.000 1.391 193 A HN 0.529 nan 8.150 nan 0.000 0.497 194 H N -0.605 118.583 119.070 0.196 0.000 2.522 194 H HA -0.252 4.303 4.556 -0.000 0.000 0.323 194 H C 1.439 176.773 175.328 0.011 0.000 1.011 194 H CA 1.864 58.043 56.048 0.219 0.000 1.135 194 H CB -1.666 28.315 29.762 0.364 0.000 1.439 194 H HN 2.059 nan 8.280 nan 0.000 0.392 195 G N -1.975 106.891 108.800 0.111 0.000 2.184 195 G HA2 -0.359 3.600 3.960 -0.000 0.000 0.264 195 G HA3 -0.359 3.600 3.960 -0.000 0.000 0.264 195 G C 0.203 175.075 174.900 -0.047 0.000 0.975 195 G CA 0.506 45.630 45.100 0.040 0.000 0.642 195 G HN 0.507 nan 8.290 nan 0.000 0.536 196 Y N -0.855 119.606 120.300 0.269 0.000 2.220 196 Y HA 0.475 5.025 4.550 -0.000 0.000 0.347 196 Y C 1.914 177.820 175.900 0.011 0.000 1.311 196 Y CA -0.454 57.752 58.100 0.175 0.000 1.593 196 Y CB -0.238 38.397 38.460 0.291 0.000 1.419 196 Y HN 0.064 nan 8.280 nan 0.000 0.614 197 L N 0.555 121.844 121.223 0.110 0.000 2.026 197 L HA -0.335 4.004 4.340 -0.000 0.000 0.231 197 L C 2.046 178.907 176.870 -0.016 0.000 1.095 197 L CA 1.910 56.725 54.840 -0.041 0.000 0.810 197 L CB -1.003 40.964 42.059 -0.154 0.000 0.909 197 L HN 0.732 nan 8.230 nan 0.000 0.444 198 L N -1.020 120.141 121.223 -0.104 0.000 2.013 198 L HA -0.311 4.029 4.340 -0.000 0.000 0.212 198 L C 2.378 179.246 176.870 -0.003 0.000 1.073 198 L CA 2.168 56.901 54.840 -0.178 0.000 0.753 198 L CB -0.767 41.160 42.059 -0.220 0.000 0.890 198 L HN 0.554 nan 8.230 nan 0.000 0.432 199 N N -0.472 118.251 118.700 0.039 0.000 2.120 199 N HA -0.228 4.512 4.740 -0.000 0.000 0.188 199 N C 1.846 177.356 175.510 0.000 0.000 1.024 199 N CA 0.829 53.914 53.050 0.059 0.000 0.852 199 N CB 0.083 38.627 38.487 0.096 0.000 1.003 199 N HN 0.357 nan 8.380 nan 0.000 0.424 200 Q N -1.031 118.712 119.800 -0.096 0.000 2.368 200 Q HA -0.154 4.186 4.340 -0.000 0.000 0.210 200 Q C 0.972 176.816 176.000 -0.260 0.000 0.982 200 Q CA 1.079 56.685 55.803 -0.328 0.000 0.884 200 Q CB 0.014 28.377 28.738 -0.624 0.000 0.933 200 Q HN 0.477 nan 8.270 nan 0.000 0.460 201 F N -0.730 119.121 119.950 -0.165 0.000 2.437 201 F HA 0.039 4.566 4.527 -0.000 0.000 0.288 201 F C 1.756 177.517 175.800 -0.066 0.000 1.085 201 F CA 0.298 58.252 58.000 -0.076 0.000 1.430 201 F CB 0.158 39.189 39.000 0.052 0.000 1.120 201 F HN -0.037 nan 8.300 nan 0.000 0.556 202 L N -0.612 120.678 121.223 0.112 0.000 2.046 202 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 202 L C 0.829 177.675 176.870 -0.039 0.000 1.077 202 L CA 1.141 55.977 54.840 -0.006 0.000 0.747 202 L CB -0.407 41.609 42.059 -0.072 0.000 0.896 202 L HN 0.013 nan 8.230 nan 0.000 0.432 203 D N 0.434 120.825 120.400 -0.015 0.000 2.383 203 D HA 0.026 4.665 4.640 -0.000 0.000 0.252 203 D C -1.511 174.776 176.300 -0.021 0.000 1.166 203 D CA -1.505 52.497 54.000 0.004 0.000 0.879 203 D CB 1.738 42.568 40.800 0.050 0.000 1.164 203 D HN 0.004 nan 8.370 nan 0.000 0.462 204 P HA -0.192 nan 4.420 nan 0.000 0.218 204 P C 1.142 178.448 177.300 0.011 0.000 1.148 204 P CA 1.243 64.338 63.100 -0.007 0.000 0.822 204 P CB 0.245 31.950 31.700 0.009 0.000 0.784 205 H N 1.214 120.273 119.070 -0.017 0.000 2.363 205 H HA -0.044 4.512 4.556 -0.000 0.000 0.301 205 H C 1.981 177.303 175.328 -0.011 0.000 1.074 205 H CA 2.444 58.495 56.048 0.006 0.000 1.354 205 H CB -0.371 29.424 29.762 0.055 0.000 1.397 205 H HN 0.084 nan 8.280 nan 0.000 0.516 206 S N -1.123 114.469 115.700 -0.180 0.000 2.458 206 S HA -0.033 4.436 4.470 -0.000 0.000 0.223 206 S C 1.029 175.384 174.600 -0.408 0.000 1.019 206 S CA 0.114 58.088 58.200 -0.376 0.000 0.937 206 S CB -0.056 62.801 63.200 -0.572 0.000 0.788 206 S HN 0.340 nan 8.310 nan 0.000 0.511 207 N N 2.799 121.318 118.700 -0.302 0.000 2.558 207 N HA 0.219 4.959 4.740 -0.000 0.000 0.233 207 N C -0.117 175.268 175.510 -0.208 0.000 1.038 207 N CA 0.171 53.041 53.050 -0.300 0.000 0.934 207 N CB 1.209 39.561 38.487 -0.225 0.000 1.175 207 N HN 0.432 nan 8.380 nan 0.000 0.512 208 T N -0.011 114.411 114.554 -0.221 0.000 3.248 208 T HA 0.334 4.683 4.350 -0.000 0.000 0.271 208 T C 0.680 175.302 174.700 -0.130 0.000 1.005 208 T CA -0.510 61.496 62.100 -0.157 0.000 0.902 208 T CB 0.073 68.845 68.868 -0.159 0.000 1.102 208 T HN 0.243 nan 8.240 nan 0.000 0.548 209 R N 0.901 121.325 120.500 -0.127 0.000 2.774 209 R HA 0.393 4.733 4.340 -0.000 0.000 0.269 209 R C 1.411 177.683 176.300 -0.046 0.000 1.068 209 R CA 0.477 56.530 56.100 -0.079 0.000 1.180 209 R CB 0.212 30.491 30.300 -0.035 0.000 1.077 209 R HN 0.450 nan 8.270 nan 0.000 0.513 210 T N -3.953 110.583 114.554 -0.029 0.000 3.004 210 T HA 0.020 4.370 4.350 -0.000 0.000 0.266 210 T C 0.277 174.968 174.700 -0.014 0.000 0.986 210 T CA -0.400 61.684 62.100 -0.027 0.000 0.902 210 T CB -0.018 68.832 68.868 -0.031 0.000 1.118 210 T HN 0.650 nan 8.240 nan 0.000 0.522 211 D N 1.592 121.999 120.400 0.012 0.000 2.469 211 D HA 0.088 4.728 4.640 -0.000 0.000 0.278 211 D C 1.161 177.458 176.300 -0.005 0.000 1.231 211 D CA -0.824 53.189 54.000 0.022 0.000 1.075 211 D CB 0.229 41.072 40.800 0.072 0.000 1.121 211 D HN 0.178 nan 8.370 nan 0.000 0.571 212 E N -1.415 118.755 120.200 -0.050 0.000 2.501 212 E HA -0.213 4.137 4.350 -0.000 0.000 0.203 212 E C 0.213 176.551 176.600 -0.438 0.000 1.072 212 E CA 0.699 56.962 56.400 -0.229 0.000 0.885 212 E CB -0.170 29.365 29.700 -0.275 0.000 0.813 212 E HN 0.504 nan 8.360 nan 0.000 0.556 213 Y N -1.299 119.005 120.300 0.007 0.000 2.500 213 Y HA 0.376 4.926 4.550 -0.000 0.000 0.246 213 Y C 0.791 176.749 175.900 0.098 0.000 1.146 213 Y CA 0.170 58.314 58.100 0.073 0.000 1.230 213 Y CB 1.677 40.226 38.460 0.149 0.000 1.214 213 Y HN 0.041 nan 8.280 nan 0.000 0.526 214 G N -2.138 106.718 108.800 0.095 0.000 2.690 214 G HA2 0.473 4.432 3.960 -0.000 0.000 0.291 214 G HA3 0.473 4.432 3.960 -0.000 0.000 0.291 214 G C 0.379 175.264 174.900 -0.026 0.000 1.403 214 G CA -0.388 44.731 45.100 0.032 0.000 0.864 214 G HN 0.277 nan 8.290 nan 0.000 0.480 215 G N -1.320 107.453 108.800 -0.044 0.000 2.176 215 G HA2 0.229 4.189 3.960 -0.000 0.000 0.232 215 G HA3 0.229 4.189 3.960 -0.000 0.000 0.232 215 G C 0.440 175.296 174.900 -0.074 0.000 0.986 215 G CA 1.083 46.149 45.100 -0.057 0.000 0.643 215 G HN 2.495 nan 8.290 nan 0.000 0.522 216 S N -1.610 114.035 115.700 -0.092 0.000 2.578 216 S HA 0.602 5.072 4.470 -0.000 0.000 0.272 216 S C 0.979 175.474 174.600 -0.175 0.000 1.145 216 S CA -0.091 58.032 58.200 -0.128 0.000 0.835 216 S CB 0.441 63.558 63.200 -0.138 0.000 1.104 216 S HN 0.566 nan 8.310 nan 0.000 0.458 217 I N 1.223 121.655 120.570 -0.230 0.000 2.248 217 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 217 I C 2.408 178.224 176.117 -0.502 0.000 1.107 217 I CA 1.770 62.875 61.300 -0.324 0.000 1.373 217 I CB -0.499 37.291 38.000 -0.349 0.000 1.055 217 I HN 0.710 nan 8.210 nan 0.000 0.418 218 E N 0.896 120.759 120.200 -0.563 0.000 2.047 218 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 218 E C 1.955 178.425 176.600 -0.217 0.000 0.987 218 E CA 1.182 57.273 56.400 -0.514 0.000 0.799 218 E CB -0.229 29.266 29.700 -0.342 0.000 0.752 218 E HN 0.392 nan 8.360 nan 0.000 0.449 219 N N 0.190 118.783 118.700 -0.178 0.000 2.188 219 N HA -0.056 4.684 4.740 -0.000 0.000 0.184 219 N C 1.565 177.060 175.510 -0.025 0.000 1.018 219 N CA 0.828 53.802 53.050 -0.126 0.000 0.858 219 N CB -0.057 38.361 38.487 -0.115 0.000 0.989 219 N HN 0.064 nan 8.380 nan 0.000 0.426 220 R N 0.311 120.799 120.500 -0.021 0.000 2.075 220 R HA 0.085 4.425 4.340 -0.000 0.000 0.232 220 R C 1.701 178.049 176.300 0.081 0.000 1.126 220 R CA 1.234 57.369 56.100 0.058 0.000 0.963 220 R CB -0.226 30.065 30.300 -0.015 0.000 0.858 220 R HN 0.153 nan 8.270 nan 0.000 0.435 221 A N 0.907 123.741 122.820 0.023 0.000 2.235 221 A HA -0.063 4.257 4.320 -0.000 0.000 0.208 221 A C 1.936 179.575 177.584 0.092 0.000 1.172 221 A CA 0.362 52.440 52.037 0.068 0.000 0.786 221 A CB -0.369 18.745 19.000 0.191 0.000 0.804 221 A HN 0.217 nan 8.150 nan 0.000 0.479 222 R N -1.148 119.398 120.500 0.076 0.000 2.073 222 R HA -0.153 4.187 4.340 -0.000 0.000 0.234 222 R C 1.832 178.232 176.300 0.166 0.000 1.134 222 R CA 1.809 57.941 56.100 0.054 0.000 0.952 222 R CB -0.461 29.755 30.300 -0.141 0.000 0.850 222 R HN 0.387 nan 8.270 nan 0.000 0.433 223 F N 1.739 121.694 119.950 0.007 0.000 2.095 223 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 223 F C 2.092 177.792 175.800 -0.168 0.000 1.104 223 F CA 1.981 59.896 58.000 -0.142 0.000 1.232 223 F CB -0.942 37.717 39.000 -0.569 0.000 0.987 223 F HN 0.037 nan 8.300 nan 0.000 0.475 224 T N 1.324 115.872 114.554 -0.010 0.000 2.684 224 T HA -0.208 4.142 4.350 -0.000 0.000 0.267 224 T C 2.317 176.960 174.700 -0.095 0.000 1.036 224 T CA 1.741 63.761 62.100 -0.133 0.000 1.148 224 T CB -0.605 68.200 68.868 -0.104 0.000 0.863 224 T HN 0.218 nan 8.240 nan 0.000 0.436 225 L N 0.512 121.716 121.223 -0.030 0.000 2.141 225 L HA -0.052 4.288 4.340 -0.000 0.000 0.209 225 L C 2.626 179.482 176.870 -0.022 0.000 1.094 225 L CA 1.240 56.059 54.840 -0.036 0.000 0.763 225 L CB -0.441 41.610 42.059 -0.013 0.000 0.908 225 L HN 0.335 nan 8.230 nan 0.000 0.437 226 E N -0.736 119.478 120.200 0.024 0.000 2.347 226 E HA -0.134 4.216 4.350 -0.000 0.000 0.196 226 E C 2.115 178.716 176.600 0.002 0.000 1.008 226 E CA 0.656 57.080 56.400 0.039 0.000 0.852 226 E CB 0.232 29.992 29.700 0.100 0.000 0.783 226 E HN 0.324 nan 8.360 nan 0.000 0.505 227 V N 0.077 119.945 119.914 -0.077 0.000 2.446 227 V HA -0.153 3.966 4.120 -0.000 0.000 0.244 227 V C 2.213 178.218 176.094 -0.148 0.000 1.039 227 V CA 0.788 62.963 62.300 -0.208 0.000 1.045 227 V CB -0.077 31.419 31.823 -0.544 0.000 0.681 227 V HN 0.105 nan 8.190 nan 0.000 0.459 228 V N 0.616 120.451 119.914 -0.132 0.000 2.287 228 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 228 V C 2.286 178.354 176.094 -0.044 0.000 1.053 228 V CA 2.387 64.631 62.300 -0.094 0.000 1.027 228 V CB -0.624 31.138 31.823 -0.102 0.000 0.646 228 V HN 0.567 nan 8.190 nan 0.000 0.447 229 D N -0.125 120.255 120.400 -0.033 0.000 2.219 229 D HA -0.062 4.578 4.640 -0.000 0.000 0.205 229 D C 2.099 178.402 176.300 0.005 0.000 0.970 229 D CA 1.432 55.427 54.000 -0.009 0.000 0.851 229 D CB -0.143 40.653 40.800 -0.006 0.000 0.943 229 D HN 0.477 nan 8.370 nan 0.000 0.488 230 A N 0.439 123.261 122.820 0.003 0.000 1.898 230 A HA 0.002 4.322 4.320 -0.000 0.000 0.214 230 A C 2.289 179.890 177.584 0.029 0.000 1.183 230 A CA 0.462 52.513 52.037 0.023 0.000 0.622 230 A CB -0.535 18.487 19.000 0.037 0.000 0.824 230 A HN 0.158 nan 8.150 nan 0.000 0.444 231 L N -0.250 120.983 121.223 0.017 0.000 2.141 231 L HA -0.105 4.235 4.340 -0.000 0.000 0.209 231 L C 2.387 179.277 176.870 0.033 0.000 1.094 231 L CA 0.710 55.569 54.840 0.031 0.000 0.763 231 L CB -0.520 41.555 42.059 0.027 0.000 0.908 231 L HN 0.222 nan 8.230 nan 0.000 0.437 232 V N 0.899 120.835 119.914 0.035 0.000 2.515 232 V HA -0.237 3.883 4.120 -0.000 0.000 0.250 232 V C 2.426 178.557 176.094 0.062 0.000 1.058 232 V CA 2.010 64.350 62.300 0.065 0.000 1.064 232 V CB -0.510 31.360 31.823 0.078 0.000 0.675 232 V HN 0.602 nan 8.190 nan 0.000 0.461 233 E N 1.362 121.588 120.200 0.044 0.000 2.216 233 E HA -0.001 4.349 4.350 -0.000 0.000 0.192 233 E C 1.899 178.518 176.600 0.031 0.000 0.988 233 E CA 1.350 57.773 56.400 0.039 0.000 0.834 233 E CB -0.528 29.191 29.700 0.032 0.000 0.772 233 E HN 0.448 nan 8.360 nan 0.000 0.479 234 A N 1.457 124.296 122.820 0.031 0.000 1.878 234 A HA 0.166 4.486 4.320 -0.000 0.000 0.213 234 A C 2.188 179.778 177.584 0.011 0.000 1.192 234 A CA 1.236 53.288 52.037 0.026 0.000 0.619 234 A CB -0.409 18.613 19.000 0.037 0.000 0.837 234 A HN 0.469 nan 8.150 nan 0.000 0.446 235 I N -5.313 115.259 120.570 0.004 0.000 4.240 235 I HA 0.558 4.728 4.170 -0.000 0.000 0.331 235 I C 0.629 176.718 176.117 -0.047 0.000 1.381 235 I CA 0.120 61.405 61.300 -0.025 0.000 1.136 235 I CB 0.373 38.351 38.000 -0.037 0.000 1.137 235 I HN 0.455 nan 8.210 nan 0.000 0.411 236 G N 3.133 111.919 108.800 -0.024 0.000 2.785 236 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.686 236 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.686 236 G C 0.536 175.396 174.900 -0.067 0.000 1.155 236 G CA 0.045 45.105 45.100 -0.067 0.000 0.760 236 G HN 0.641 nan 8.290 nan 0.000 0.624 237 H N 1.002 120.089 119.070 0.028 0.000 2.426 237 H HA -0.125 4.431 4.556 -0.000 0.000 0.298 237 H C 1.751 177.132 175.328 0.089 0.000 1.107 237 H CA 1.703 57.780 56.048 0.049 0.000 1.298 237 H CB 0.019 29.809 29.762 0.048 0.000 1.377 237 H HN 0.702 nan 8.280 nan 0.000 0.519 238 E N 1.977 122.055 120.200 -0.203 0.000 2.416 238 E HA -0.013 4.337 4.350 -0.000 0.000 0.189 238 E C 0.506 177.163 176.600 0.095 0.000 1.091 238 E CA 0.057 56.463 56.400 0.009 0.000 0.889 238 E CB -0.055 29.587 29.700 -0.096 0.000 1.015 238 E HN 0.522 nan 8.360 nan 0.000 0.479 239 K N 0.444 120.876 120.400 0.053 0.000 2.564 239 K HA 0.262 4.582 4.320 -0.000 0.000 0.201 239 K C -0.720 175.968 176.600 0.147 0.000 1.086 239 K CA -0.092 56.164 56.287 -0.052 0.000 1.062 239 K CB 1.848 34.243 32.500 -0.175 0.000 0.849 239 K HN -0.085 nan 8.250 nan 0.000 0.529 240 V N 0.624 120.697 119.914 0.265 0.000 2.525 240 V HA 0.544 4.664 4.120 -0.000 0.000 0.299 240 V C 0.005 176.100 176.094 0.002 0.000 1.034 240 V CA -1.026 61.374 62.300 0.166 0.000 0.863 240 V CB 1.712 33.573 31.823 0.062 0.000 0.999 240 V HN 0.265 nan 8.190 nan 0.000 0.423 241 G N 3.083 111.734 108.800 -0.248 0.000 2.481 241 G HA2 0.733 4.692 3.960 -0.000 0.000 0.315 241 G HA3 0.733 4.692 3.960 -0.000 0.000 0.315 241 G C -1.847 172.623 174.900 -0.717 0.000 1.231 241 G CA -0.725 43.706 45.100 -1.115 0.000 0.968 241 G HN 0.559 nan 8.290 nan 0.000 0.482 242 L N 0.581 121.386 121.223 -0.696 0.000 2.346 242 L HA 0.743 5.083 4.340 -0.000 0.000 0.276 242 L C 0.091 176.803 176.870 -0.264 0.000 1.006 242 L CA -0.963 53.652 54.840 -0.375 0.000 0.817 242 L CB 1.838 43.692 42.059 -0.341 0.000 1.272 242 L HN 0.561 nan 8.230 nan 0.000 0.421 243 R N 4.337 124.768 120.500 -0.116 0.000 2.387 243 R HA 0.741 5.080 4.340 -0.000 0.000 0.314 243 R C -1.757 174.488 176.300 -0.092 0.000 0.958 243 R CA -0.611 55.452 56.100 -0.060 0.000 0.846 243 R CB 0.949 31.237 30.300 -0.021 0.000 1.147 243 R HN 0.551 nan 8.270 nan 0.000 0.447 244 L N 2.140 123.289 121.223 -0.123 0.000 2.333 244 L HA 0.500 4.840 4.340 -0.000 0.000 0.263 244 L C -0.455 176.284 176.870 -0.219 0.000 1.014 244 L CA -0.519 54.260 54.840 -0.102 0.000 0.820 244 L CB 2.185 44.226 42.059 -0.031 0.000 1.352 244 L HN 0.799 nan 8.230 nan 0.000 0.421 245 S N -0.630 114.915 115.700 -0.259 0.000 2.216 245 S HA 0.420 4.890 4.470 -0.000 0.000 0.156 245 S C -2.334 172.011 174.600 -0.425 0.000 1.665 245 S CA -0.948 57.078 58.200 -0.291 0.000 1.262 245 S CB 1.035 64.061 63.200 -0.290 0.000 1.207 245 S HN 0.378 nan 8.310 nan 0.000 0.427 246 P HA -0.186 nan 4.420 nan 0.000 0.216 246 P C 0.348 177.251 177.300 -0.661 0.000 1.167 246 P CA 1.637 64.035 63.100 -1.170 0.000 0.914 246 P CB -0.109 31.103 31.700 -0.813 0.000 0.793 247 Y N -1.485 118.712 120.300 -0.172 0.000 2.493 247 Y HA 0.339 4.889 4.550 -0.000 0.000 0.275 247 Y C 1.683 177.523 175.900 -0.099 0.000 1.183 247 Y CA -0.463 57.555 58.100 -0.137 0.000 1.258 247 Y CB -0.822 37.582 38.460 -0.092 0.000 1.108 247 Y HN -0.158 nan 8.280 nan 0.000 0.521 248 G N 0.371 109.203 108.800 0.053 0.000 2.491 248 G HA2 0.303 4.262 3.960 -0.000 0.000 0.238 248 G HA3 0.303 4.262 3.960 -0.000 0.000 0.238 248 G C 0.905 175.885 174.900 0.134 0.000 1.277 248 G CA 0.304 45.480 45.100 0.125 0.000 0.851 248 G HN 0.278 nan 8.290 nan 0.000 0.573 249 V N -0.239 119.784 119.914 0.183 0.000 3.548 249 V HA 0.377 4.497 4.120 -0.000 0.000 0.279 249 V C 0.927 177.160 176.094 0.231 0.000 1.446 249 V CA -0.445 61.949 62.300 0.156 0.000 1.023 249 V CB -0.976 30.908 31.823 0.102 0.000 0.820 249 V HN 0.478 nan 8.190 nan 0.000 0.438 250 F N 3.488 123.516 119.950 0.131 0.000 2.628 250 F HA 0.232 4.758 4.527 -0.000 0.000 0.362 250 F C 1.329 177.215 175.800 0.143 0.000 1.148 250 F CA 0.867 58.953 58.000 0.143 0.000 1.352 250 F CB -0.077 39.024 39.000 0.169 0.000 1.081 250 F HN 0.360 nan 8.300 nan 0.000 0.605 251 N N 1.983 120.314 118.700 -0.616 0.000 2.708 251 N HA -0.259 4.481 4.740 -0.000 0.000 0.251 251 N C 0.063 175.588 175.510 0.024 0.000 1.123 251 N CA 1.351 54.185 53.050 -0.360 0.000 0.739 251 N CB -1.444 36.894 38.487 -0.248 0.000 1.113 251 N HN 0.636 nan 8.380 nan 0.000 0.561 252 S N -2.558 113.161 115.700 0.031 0.000 3.909 252 S HA -0.191 4.279 4.470 -0.000 0.000 0.326 252 S C 0.131 174.919 174.600 0.313 0.000 1.083 252 S CA 0.657 58.943 58.200 0.143 0.000 0.939 252 S CB -0.713 62.519 63.200 0.052 0.000 0.886 252 S HN 0.344 nan 8.310 nan 0.000 0.496 253 M N 0.518 120.246 119.600 0.213 0.000 2.409 253 M HA 0.463 4.943 4.480 -0.000 0.000 0.329 253 M C 1.739 178.104 176.300 0.108 0.000 1.180 253 M CA -0.323 55.094 55.300 0.196 0.000 1.053 253 M CB 1.029 33.735 32.600 0.177 0.000 1.586 253 M HN 0.150 nan 8.290 nan 0.000 0.461 254 S N 1.267 117.027 115.700 0.099 0.000 2.343 254 S HA 0.113 4.582 4.470 -0.000 0.000 0.219 254 S C 1.113 175.723 174.600 0.017 0.000 1.033 254 S CA 1.083 59.307 58.200 0.041 0.000 1.014 254 S CB -0.444 62.795 63.200 0.066 0.000 0.915 254 S HN 1.043 nan 8.310 nan 0.000 0.435 255 G N 0.322 109.139 108.800 0.028 0.000 2.593 255 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.237 255 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.237 255 G C 0.633 175.523 174.900 -0.017 0.000 1.312 255 G CA -0.116 44.975 45.100 -0.015 0.000 0.896 255 G HN 0.851 nan 8.290 nan 0.000 0.574 256 G N -0.111 108.617 108.800 -0.120 0.000 2.653 256 G HA2 0.348 4.308 3.960 -0.000 0.000 0.212 256 G HA3 0.348 4.308 3.960 -0.000 0.000 0.212 256 G C 1.662 176.594 174.900 0.052 0.000 1.138 256 G CA 2.207 47.286 45.100 -0.035 0.000 0.782 256 G HN 1.887 nan 8.290 nan 0.000 0.535 257 A N -0.107 122.715 122.820 0.002 0.000 2.178 257 A HA 0.288 4.608 4.320 -0.000 0.000 0.211 257 A C 1.171 178.781 177.584 0.045 0.000 1.157 257 A CA 0.417 52.477 52.037 0.039 0.000 0.780 257 A CB 0.095 19.102 19.000 0.012 0.000 0.828 257 A HN 0.277 nan 8.150 nan 0.000 0.476 258 E N 0.979 121.205 120.200 0.044 0.000 2.044 258 E HA 0.244 4.594 4.350 -0.000 0.000 0.282 258 E C 1.166 177.798 176.600 0.053 0.000 1.031 258 E CA 0.402 56.829 56.400 0.045 0.000 0.824 258 E CB 0.381 30.108 29.700 0.046 0.000 1.076 258 E HN 0.354 nan 8.360 nan 0.000 0.395 259 T N 0.610 115.193 114.554 0.048 0.000 2.869 259 T HA -0.123 4.227 4.350 -0.000 0.000 0.270 259 T C 1.418 176.136 174.700 0.030 0.000 1.082 259 T CA 0.987 63.115 62.100 0.047 0.000 1.123 259 T CB -0.029 68.860 68.868 0.036 0.000 0.856 259 T HN 0.401 nan 8.240 nan 0.000 0.499 260 G N -0.204 108.607 108.800 0.018 0.000 3.233 260 G HA2 0.315 4.275 3.960 -0.000 0.000 0.234 260 G HA3 0.315 4.275 3.960 -0.000 0.000 0.234 260 G C 1.045 175.942 174.900 -0.004 0.000 1.137 260 G CA -0.247 44.852 45.100 -0.001 0.000 0.763 260 G HN 0.417 nan 8.290 nan 0.000 0.549 261 I N 0.648 121.228 120.570 0.018 0.000 2.208 261 I HA -0.149 4.021 4.170 -0.000 0.000 0.245 261 I C 2.672 178.808 176.117 0.031 0.000 1.097 261 I CA 1.102 62.428 61.300 0.044 0.000 1.363 261 I CB 0.114 38.135 38.000 0.035 0.000 1.051 261 I HN 0.070 nan 8.210 nan 0.000 0.413 262 V N 0.467 120.326 119.914 -0.093 0.000 2.427 262 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 262 V C 2.602 178.583 176.094 -0.188 0.000 1.051 262 V CA 1.675 63.800 62.300 -0.291 0.000 1.048 262 V CB -1.097 30.492 31.823 -0.390 0.000 0.666 262 V HN 0.540 nan 8.190 nan 0.000 0.456 263 A N -0.431 122.337 122.820 -0.087 0.000 1.933 263 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 263 A C 2.151 179.739 177.584 0.006 0.000 1.175 263 A CA 2.055 54.072 52.037 -0.033 0.000 0.628 263 A CB -0.480 18.503 19.000 -0.027 0.000 0.814 263 A HN 0.556 nan 8.150 nan 0.000 0.444 264 Q N -1.209 118.570 119.800 -0.035 0.000 2.084 264 Q HA -0.163 4.176 4.340 -0.000 0.000 0.202 264 Q C 1.544 177.447 176.000 -0.163 0.000 0.978 264 Q CA 2.074 57.807 55.803 -0.117 0.000 0.844 264 Q CB -0.524 28.090 28.738 -0.207 0.000 0.898 264 Q HN 0.720 nan 8.270 nan 0.000 0.426 265 Y N -0.785 119.545 120.300 0.051 0.000 2.365 265 Y HA 0.212 4.762 4.550 -0.000 0.000 0.293 265 Y C 2.178 178.203 175.900 0.209 0.000 1.119 265 Y CA 0.752 58.924 58.100 0.120 0.000 1.203 265 Y CB -0.383 38.172 38.460 0.158 0.000 1.026 265 Y HN 0.246 nan 8.280 nan 0.000 0.549 266 A N -0.846 122.161 122.820 0.313 0.000 2.015 266 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 266 A C 1.944 179.635 177.584 0.178 0.000 1.163 266 A CA 1.388 53.608 52.037 0.306 0.000 0.646 266 A CB -1.103 18.012 19.000 0.191 0.000 0.806 266 A HN 0.607 nan 8.150 nan 0.000 0.448 267 Y N 0.173 120.500 120.300 0.045 0.000 2.220 267 Y HA -0.111 4.439 4.550 -0.000 0.000 0.291 267 Y C 2.246 178.142 175.900 -0.007 0.000 1.129 267 Y CA 1.725 59.826 58.100 0.002 0.000 1.161 267 Y CB -0.259 38.175 38.460 -0.043 0.000 0.997 267 Y HN 0.054 nan 8.280 nan 0.000 0.522 268 V N 0.491 120.330 119.914 -0.126 0.000 2.295 268 V HA -0.312 3.808 4.120 -0.000 0.000 0.246 268 V C 2.670 178.650 176.094 -0.191 0.000 1.049 268 V CA 1.815 63.998 62.300 -0.195 0.000 1.024 268 V CB -1.462 30.312 31.823 -0.080 0.000 0.648 268 V HN 0.569 nan 8.190 nan 0.000 0.447 269 A N 0.426 123.202 122.820 -0.074 0.000 1.877 269 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 269 A C 2.450 180.029 177.584 -0.009 0.000 1.186 269 A CA 1.999 54.012 52.037 -0.040 0.000 0.620 269 A CB -1.386 17.646 19.000 0.052 0.000 0.822 269 A HN 0.535 nan 8.150 nan 0.000 0.443 270 G N -0.585 108.188 108.800 -0.045 0.000 2.469 270 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.220 270 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.220 270 G C 1.411 176.246 174.900 -0.108 0.000 1.136 270 G CA 1.118 46.187 45.100 -0.052 0.000 0.759 270 G HN 0.535 nan 8.290 nan 0.000 0.562 271 E N -0.231 119.821 120.200 -0.246 0.000 2.158 271 E HA 0.018 4.368 4.350 -0.000 0.000 0.191 271 E C 2.594 179.136 176.600 -0.096 0.000 0.982 271 E CA 0.188 56.456 56.400 -0.220 0.000 0.823 271 E CB -0.163 29.311 29.700 -0.377 0.000 0.766 271 E HN 0.293 nan 8.360 nan 0.000 0.468 272 L N 1.209 122.392 121.223 -0.067 0.000 2.027 272 L HA -0.166 4.174 4.340 -0.000 0.000 0.206 272 L C 2.380 179.387 176.870 0.229 0.000 1.074 272 L CA 1.677 56.532 54.840 0.025 0.000 0.745 272 L CB -0.714 41.263 42.059 -0.136 0.000 0.898 272 L HN 0.059 nan 8.230 nan 0.000 0.433 273 E N -0.487 119.880 120.200 0.278 0.000 2.268 273 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 273 E C 2.184 178.812 176.600 0.047 0.000 0.995 273 E CA 0.994 57.507 56.400 0.187 0.000 0.836 273 E CB -0.022 29.763 29.700 0.142 0.000 0.763 273 E HN 0.315 nan 8.360 nan 0.000 0.491 274 K N 0.245 120.658 120.400 0.022 0.000 1.985 274 K HA -0.178 4.141 4.320 -0.000 0.000 0.210 274 K C 2.159 178.749 176.600 -0.017 0.000 1.047 274 K CA 1.658 57.938 56.287 -0.012 0.000 0.932 274 K CB -0.070 32.411 32.500 -0.032 0.000 0.716 274 K HN 0.011 nan 8.250 nan 0.000 0.439 275 R N 0.079 120.572 120.500 -0.011 0.000 2.139 275 R HA -0.146 4.194 4.340 -0.000 0.000 0.243 275 R C 2.348 178.621 176.300 -0.045 0.000 1.145 275 R CA 1.245 57.329 56.100 -0.026 0.000 0.976 275 R CB -0.427 29.863 30.300 -0.017 0.000 0.866 275 R HN 0.307 nan 8.270 nan 0.000 0.449 276 A N 1.474 124.286 122.820 -0.014 0.000 1.908 276 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 276 A C 1.896 179.421 177.584 -0.098 0.000 1.181 276 A CA 1.583 53.579 52.037 -0.068 0.000 0.627 276 A CB -0.281 18.651 19.000 -0.113 0.000 0.818 276 A HN 0.223 nan 8.150 nan 0.000 0.445 277 K N -0.397 119.958 120.400 -0.074 0.000 2.148 277 K HA 0.054 4.374 4.320 -0.000 0.000 0.204 277 K C 1.634 178.196 176.600 -0.064 0.000 1.050 277 K CA 0.914 57.160 56.287 -0.068 0.000 0.942 277 K CB -0.225 32.245 32.500 -0.050 0.000 0.724 277 K HN 0.404 nan 8.250 nan 0.000 0.446 278 A N 0.367 123.148 122.820 -0.065 0.000 2.268 278 A HA 0.239 4.559 4.320 -0.000 0.000 0.221 278 A C 1.319 178.848 177.584 -0.092 0.000 1.287 278 A CA 0.778 52.777 52.037 -0.063 0.000 0.902 278 A CB -0.863 18.106 19.000 -0.052 0.000 0.877 278 A HN 0.446 nan 8.150 nan 0.000 0.487 279 G N -0.359 108.371 108.800 -0.115 0.000 2.417 279 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.233 279 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.233 279 G C 0.568 175.255 174.900 -0.355 0.000 1.103 279 G CA 0.498 45.503 45.100 -0.158 0.000 0.647 279 G HN 0.474 nan 8.290 nan 0.000 0.512 280 K N 1.583 121.745 120.400 -0.398 0.000 2.715 280 K HA 0.350 4.669 4.320 -0.000 0.000 0.248 280 K C 0.763 177.159 176.600 -0.340 0.000 1.276 280 K CA -0.068 55.834 56.287 -0.643 0.000 1.209 280 K CB 0.108 32.440 32.500 -0.279 0.000 1.509 280 K HN 0.477 nan 8.250 nan 0.000 0.261 281 R N 2.210 122.555 120.500 -0.258 0.000 2.216 281 R HA 0.171 4.511 4.340 -0.000 0.000 0.332 281 R C -0.392 176.067 176.300 0.266 0.000 1.056 281 R CA -0.406 55.724 56.100 0.050 0.000 0.901 281 R CB 0.290 30.565 30.300 -0.041 0.000 1.039 281 R HN 0.318 nan 8.270 nan 0.000 0.456 282 L N 4.014 125.442 121.223 0.341 0.000 2.529 282 L HA -0.080 4.260 4.340 -0.000 0.000 0.287 282 L C 1.833 178.895 176.870 0.320 0.000 1.241 282 L CA 0.190 55.191 54.840 0.268 0.000 0.857 282 L CB 0.321 42.416 42.059 0.060 0.000 1.113 282 L HN 0.852 nan 8.230 nan 0.000 0.504 283 A N 3.647 126.631 122.820 0.273 0.000 1.948 283 A HA -0.120 4.199 4.320 -0.000 0.000 0.220 283 A C 0.541 178.374 177.584 0.415 0.000 1.177 283 A CA 2.045 54.300 52.037 0.362 0.000 0.636 283 A CB -0.459 18.882 19.000 0.569 0.000 0.815 283 A HN 0.758 nan 8.150 nan 0.000 0.449 284 F N -5.990 113.982 119.950 0.037 0.000 3.122 284 F HA 0.626 5.152 4.527 -0.000 0.000 0.325 284 F C -1.404 174.292 175.800 -0.174 0.000 1.162 284 F CA -1.687 56.309 58.000 -0.006 0.000 0.876 284 F CB 0.943 39.816 39.000 -0.211 0.000 1.429 284 F HN -0.155 nan 8.300 nan 0.000 0.484 285 V N 1.485 121.341 119.914 -0.097 0.000 2.524 285 V HA 0.378 4.498 4.120 -0.000 0.000 0.297 285 V C -1.317 174.781 176.094 0.007 0.000 1.035 285 V CA -0.389 61.687 62.300 -0.374 0.000 0.867 285 V CB 1.229 32.568 31.823 -0.806 0.000 1.004 285 V HN 0.963 nan 8.190 nan 0.000 0.426 286 H N 5.432 124.475 119.070 -0.045 0.000 2.502 286 H HA 0.724 5.280 4.556 -0.000 0.000 0.327 286 H C -1.057 174.231 175.328 -0.066 0.000 1.099 286 H CA -0.775 55.304 56.048 0.051 0.000 1.323 286 H CB 1.452 31.305 29.762 0.151 0.000 1.450 286 H HN 0.517 nan 8.280 nan 0.000 0.502 287 L N 5.431 126.759 121.223 0.176 0.000 2.446 287 L HA 0.242 4.582 4.340 -0.000 0.000 0.268 287 L C -0.529 176.324 176.870 -0.029 0.000 0.975 287 L CA -0.980 53.847 54.840 -0.021 0.000 0.848 287 L CB 2.068 44.107 42.059 -0.033 0.000 1.225 287 L HN 0.295 nan 8.230 nan 0.000 0.410 288 V N 3.076 122.914 119.914 -0.127 0.000 2.521 288 V HA 0.098 4.218 4.120 -0.000 0.000 0.286 288 V C 0.582 176.683 176.094 0.013 0.000 1.034 288 V CA -0.449 61.810 62.300 -0.068 0.000 1.045 288 V CB 0.760 32.516 31.823 -0.111 0.000 0.974 288 V HN 0.591 nan 8.190 nan 0.000 0.480 289 E N 7.819 128.046 120.200 0.044 0.000 2.366 289 E HA 0.162 4.512 4.350 -0.000 0.000 0.266 289 E C -1.472 175.163 176.600 0.058 0.000 1.051 289 E CA -1.847 54.587 56.400 0.056 0.000 0.884 289 E CB 1.017 30.707 29.700 -0.015 0.000 1.006 289 E HN 0.417 nan 8.360 nan 0.000 0.417 290 P HA -0.066 nan 4.420 nan 0.000 0.226 290 P C 0.977 178.308 177.300 0.052 0.000 1.153 290 P CA 0.775 63.952 63.100 0.128 0.000 0.777 290 P CB 0.333 32.112 31.700 0.131 0.000 0.794 291 R N -0.109 120.374 120.500 -0.029 0.000 2.119 291 R HA -0.071 4.269 4.340 -0.000 0.000 0.246 291 R C 0.497 176.764 176.300 -0.056 0.000 1.146 291 R CA 1.019 57.062 56.100 -0.094 0.000 0.962 291 R CB -0.457 29.703 30.300 -0.233 0.000 0.863 291 R HN 0.112 nan 8.270 nan 0.000 0.442 292 V N 0.913 120.800 119.914 -0.044 0.000 2.350 292 V HA 0.091 4.211 4.120 -0.000 0.000 0.285 292 V C 0.770 176.879 176.094 0.025 0.000 1.014 292 V CA -0.328 61.958 62.300 -0.024 0.000 0.831 292 V CB 1.496 33.279 31.823 -0.066 0.000 1.000 292 V HN 0.338 nan 8.190 nan 0.000 0.433 293 T N -0.455 114.131 114.554 0.054 0.000 3.065 293 T HA 0.139 4.489 4.350 -0.000 0.000 0.252 293 T C 0.642 175.409 174.700 0.112 0.000 1.099 293 T CA 0.085 62.243 62.100 0.095 0.000 1.063 293 T CB 0.032 68.958 68.868 0.097 0.000 0.948 293 T HN 0.500 nan 8.240 nan 0.000 0.506 294 N N 1.280 120.004 118.700 0.041 0.000 2.549 294 N HA 0.223 4.963 4.740 -0.000 0.000 0.290 294 N C -2.557 172.840 175.510 -0.188 0.000 1.122 294 N CA -1.796 51.241 53.050 -0.023 0.000 0.885 294 N CB 2.529 41.113 38.487 0.162 0.000 1.455 294 N HN -0.166 nan 8.380 nan 0.000 0.521 295 P HA -0.096 nan 4.420 nan 0.000 0.217 295 P C 0.671 177.557 177.300 -0.691 0.000 1.148 295 P CA 1.157 63.873 63.100 -0.641 0.000 0.828 295 P CB -0.022 31.092 31.700 -0.976 0.000 0.783 296 F N -0.489 119.398 119.950 -0.104 0.000 2.676 296 F HA 0.226 4.753 4.527 -0.000 0.000 0.300 296 F C 1.268 177.103 175.800 0.058 0.000 1.160 296 F CA 0.020 58.039 58.000 0.033 0.000 1.401 296 F CB -0.497 38.562 39.000 0.098 0.000 1.037 296 F HN -0.202 nan 8.300 nan 0.000 0.522 297 L N 0.059 121.326 121.223 0.075 0.000 2.329 297 L HA 0.374 4.713 4.340 -0.000 0.000 0.279 297 L C 0.511 177.424 176.870 0.072 0.000 1.014 297 L CA -0.805 54.089 54.840 0.091 0.000 0.814 297 L CB 1.592 43.699 42.059 0.079 0.000 1.257 297 L HN -0.059 nan 8.230 nan 0.000 0.424 298 T N 1.036 115.647 114.554 0.096 0.000 2.908 298 T HA -0.048 4.302 4.350 -0.000 0.000 0.325 298 T C 0.174 174.937 174.700 0.104 0.000 1.092 298 T CA -0.233 61.935 62.100 0.113 0.000 1.125 298 T CB 0.206 69.133 68.868 0.097 0.000 1.016 298 T HN 0.427 nan 8.240 nan 0.000 0.550 299 E N 0.776 121.063 120.200 0.144 0.000 2.493 299 E HA 0.329 4.679 4.350 -0.000 0.000 0.255 299 E C 1.289 177.959 176.600 0.117 0.000 0.999 299 E CA 1.457 57.943 56.400 0.143 0.000 0.934 299 E CB -0.267 29.569 29.700 0.226 0.000 0.940 299 E HN 0.906 nan 8.360 nan 0.000 0.473 300 G N 3.422 112.267 108.800 0.075 0.000 2.259 300 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 300 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 300 G C -0.079 174.848 174.900 0.044 0.000 1.001 300 G CA -0.242 44.893 45.100 0.058 0.000 0.627 300 G HN 0.503 nan 8.290 nan 0.000 0.501 301 E N 0.383 120.614 120.200 0.052 0.000 2.174 301 E HA 0.485 4.834 4.350 -0.000 0.000 0.282 301 E C 0.860 177.491 176.600 0.051 0.000 0.992 301 E CA -0.007 56.425 56.400 0.054 0.000 0.803 301 E CB 1.201 30.940 29.700 0.064 0.000 1.090 301 E HN 1.412 nan 8.360 nan 0.000 0.396 302 G N 3.228 112.062 108.800 0.058 0.000 2.164 302 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.212 302 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.212 302 G C -0.146 174.794 174.900 0.067 0.000 1.031 302 G CA -0.326 44.816 45.100 0.069 0.000 0.730 302 G HN 0.507 nan 8.290 nan 0.000 0.501 303 E N -0.372 119.861 120.200 0.055 0.000 2.229 303 E HA 0.551 4.901 4.350 -0.000 0.000 0.283 303 E C -0.591 176.063 176.600 0.089 0.000 1.030 303 E CA -0.879 55.545 56.400 0.040 0.000 0.836 303 E CB 0.529 30.226 29.700 -0.006 0.000 1.068 303 E HN 0.305 nan 8.360 nan 0.000 0.401 304 Y N 3.337 123.594 120.300 -0.071 0.000 2.417 304 Y HA 0.224 4.774 4.550 -0.000 0.000 0.336 304 Y C 0.230 176.037 175.900 -0.154 0.000 0.961 304 Y CA -0.446 57.587 58.100 -0.111 0.000 1.215 304 Y CB 1.026 39.397 38.460 -0.148 0.000 1.120 304 Y HN 0.601 nan 8.280 nan 0.000 0.499 305 E N 2.406 122.312 120.200 -0.490 0.000 2.400 305 E HA 0.127 4.477 4.350 -0.000 0.000 0.195 305 E C 2.016 178.232 176.600 -0.640 0.000 1.012 305 E CA 0.796 56.935 56.400 -0.434 0.000 0.875 305 E CB 0.251 29.805 29.700 -0.245 0.000 0.859 305 E HN 0.930 nan 8.360 nan 0.000 0.498 306 G N -0.207 107.878 108.800 -1.193 0.000 2.776 306 G HA2 0.140 4.100 3.960 -0.000 0.000 0.209 306 G HA3 0.140 4.100 3.960 -0.000 0.000 0.209 306 G C 0.598 175.075 174.900 -0.704 0.000 1.145 306 G CA 0.591 45.136 45.100 -0.925 0.000 0.791 306 G HN 0.274 nan 8.290 nan 0.000 0.530 307 G N -1.498 106.782 108.800 -0.868 0.000 2.672 307 G HA2 0.545 4.505 3.960 -0.000 0.000 0.292 307 G HA3 0.545 4.505 3.960 -0.000 0.000 0.292 307 G C -1.328 173.370 174.900 -0.336 0.000 1.375 307 G CA 0.174 44.988 45.100 -0.478 0.000 0.890 307 G HN 0.597 nan 8.290 nan 0.000 0.476 308 S N -0.825 114.922 115.700 0.079 0.000 2.588 308 S HA 0.460 4.930 4.470 -0.000 0.000 0.275 308 S C -0.087 174.863 174.600 0.582 0.000 1.130 308 S CA -0.740 57.617 58.200 0.263 0.000 0.855 308 S CB 2.015 65.324 63.200 0.182 0.000 1.116 308 S HN 0.335 nan 8.310 nan 0.000 0.472 309 N N 1.279 120.203 118.700 0.372 0.000 2.405 309 N HA 0.064 4.804 4.740 -0.000 0.000 0.175 309 N C 0.488 176.041 175.510 0.072 0.000 1.051 309 N CA 0.492 53.676 53.050 0.223 0.000 0.899 309 N CB -0.309 38.269 38.487 0.151 0.000 1.000 309 N HN 0.640 nan 8.380 nan 0.000 0.451 310 D N 0.694 121.221 120.400 0.212 0.000 2.244 310 D HA -0.221 4.419 4.640 -0.000 0.000 0.197 310 D C 1.663 178.101 176.300 0.230 0.000 1.006 310 D CA 0.873 54.999 54.000 0.211 0.000 0.888 310 D CB -0.517 40.358 40.800 0.125 0.000 0.912 310 D HN 0.516 nan 8.370 nan 0.000 0.452 311 F N -0.075 120.009 119.950 0.224 0.000 2.250 311 F HA -0.141 4.386 4.527 -0.000 0.000 0.301 311 F C 2.022 177.936 175.800 0.190 0.000 1.077 311 F CA 0.506 58.617 58.000 0.185 0.000 1.348 311 F CB -0.962 38.131 39.000 0.155 0.000 1.040 311 F HN -0.143 nan 8.300 nan 0.000 0.509 312 V N 0.197 119.715 119.914 -0.660 0.000 2.407 312 V HA -0.316 3.803 4.120 -0.000 0.000 0.248 312 V C 2.155 178.212 176.094 -0.060 0.000 1.055 312 V CA 1.848 63.897 62.300 -0.418 0.000 1.049 312 V CB -1.189 30.289 31.823 -0.575 0.000 0.662 312 V HN 0.406 nan 8.190 nan 0.000 0.455 313 Y N 0.088 120.368 120.300 -0.032 0.000 2.403 313 Y HA -0.168 4.382 4.550 -0.000 0.000 0.291 313 Y C 2.748 178.680 175.900 0.053 0.000 1.143 313 Y CA 1.494 59.618 58.100 0.040 0.000 1.257 313 Y CB -0.402 38.071 38.460 0.021 0.000 0.984 313 Y HN 0.164 nan 8.280 nan 0.000 0.550 314 S N -0.614 115.217 115.700 0.219 0.000 2.436 314 S HA -0.014 4.456 4.470 -0.000 0.000 0.228 314 S C 1.697 176.378 174.600 0.135 0.000 1.014 314 S CA 0.998 59.297 58.200 0.165 0.000 0.950 314 S CB -0.104 63.205 63.200 0.182 0.000 0.784 314 S HN 0.360 nan 8.310 nan 0.000 0.504 315 I N -1.195 119.465 120.570 0.151 0.000 2.900 315 I HA 0.141 4.311 4.170 -0.000 0.000 0.251 315 I C 0.755 176.968 176.117 0.159 0.000 1.102 315 I CA 0.017 61.403 61.300 0.143 0.000 1.457 315 I CB -0.027 38.073 38.000 0.167 0.000 1.285 315 I HN 0.303 nan 8.210 nan 0.000 0.459 316 W N 3.893 125.158 121.300 -0.058 0.000 2.287 316 W HA 0.173 4.833 4.660 -0.000 0.000 0.313 316 W C 0.046 176.515 176.519 -0.083 0.000 1.267 316 W CA -0.314 56.975 57.345 -0.093 0.000 1.201 316 W CB 0.912 30.282 29.460 -0.150 0.000 1.196 316 W HN 0.006 nan 8.180 nan 0.000 0.536 317 K N 4.412 124.444 120.400 -0.612 0.000 2.414 317 K HA 0.215 4.535 4.320 -0.000 0.000 0.204 317 K C 0.717 176.881 176.600 -0.727 0.000 1.026 317 K CA -0.096 55.886 56.287 -0.509 0.000 1.108 317 K CB 0.974 33.285 32.500 -0.315 0.000 0.855 317 K HN 0.553 nan 8.250 nan 0.000 0.517 318 G N 1.849 109.773 108.800 -1.459 0.000 2.642 318 G HA2 0.420 4.380 3.960 -0.000 0.000 0.291 318 G HA3 0.420 4.380 3.960 -0.000 0.000 0.291 318 G C -2.821 171.981 174.900 -0.163 0.000 1.345 318 G CA -1.405 43.182 45.100 -0.855 0.000 1.043 318 G HN -0.144 nan 8.290 nan 0.000 0.528 319 P HA 0.291 nan 4.420 nan 0.000 0.271 319 P C -0.591 176.860 177.300 0.252 0.000 1.216 319 P CA -0.149 63.023 63.100 0.121 0.000 0.771 319 P CB 1.455 33.196 31.700 0.068 0.000 0.864 320 V N 4.963 124.935 119.914 0.097 0.000 2.525 320 V HA 0.484 4.604 4.120 -0.000 0.000 0.299 320 V C -0.895 175.185 176.094 -0.024 0.000 1.034 320 V CA -0.843 61.475 62.300 0.030 0.000 0.863 320 V CB 0.835 32.563 31.823 -0.158 0.000 0.999 320 V HN 0.299 nan 8.190 nan 0.000 0.423 321 I N 6.679 127.222 120.570 -0.045 0.000 2.396 321 I HA 0.566 4.736 4.170 -0.000 0.000 0.292 321 I C 0.387 176.548 176.117 0.073 0.000 0.999 321 I CA -0.398 60.825 61.300 -0.128 0.000 1.310 321 I CB 1.286 39.001 38.000 -0.474 0.000 1.404 321 I HN 0.546 nan 8.210 nan 0.000 0.496 322 R N 4.542 125.074 120.500 0.054 0.000 2.480 322 R HA 0.766 5.106 4.340 -0.000 0.000 0.306 322 R C -1.055 175.407 176.300 0.270 0.000 0.958 322 R CA -0.597 55.612 56.100 0.183 0.000 0.861 322 R CB 2.113 32.515 30.300 0.169 0.000 1.171 322 R HN 0.751 nan 8.270 nan 0.000 0.445 323 A N 1.452 124.464 122.820 0.319 0.000 2.343 323 A HA 0.823 5.143 4.320 -0.000 0.000 0.316 323 A C -0.402 177.274 177.584 0.152 0.000 1.104 323 A CA -0.702 51.498 52.037 0.272 0.000 0.768 323 A CB 1.758 20.871 19.000 0.188 0.000 1.213 323 A HN 0.795 nan 8.150 nan 0.000 0.456 324 G N 1.941 110.755 108.800 0.025 0.000 2.315 324 G HA2 0.383 4.343 3.960 -0.000 0.000 0.197 324 G HA3 0.383 4.343 3.960 -0.000 0.000 0.197 324 G C -0.260 174.302 174.900 -0.564 0.000 2.750 324 G CA -0.033 44.916 45.100 -0.251 0.000 0.960 324 G HN 1.980 nan 8.290 nan 0.000 0.557 325 N N -0.460 118.102 118.700 -0.230 0.000 2.725 325 N HA -0.203 4.537 4.740 -0.000 0.000 0.251 325 N C 0.426 175.863 175.510 -0.121 0.000 1.031 325 N CA 1.419 54.400 53.050 -0.116 0.000 0.720 325 N CB -1.299 37.097 38.487 -0.152 0.000 0.930 325 N HN 0.487 nan 8.380 nan 0.000 0.543 326 F N -0.419 119.650 119.950 0.197 0.000 2.505 326 F HA 0.418 4.945 4.527 -0.000 0.000 0.289 326 F C 2.309 178.333 175.800 0.373 0.000 1.101 326 F CA 0.730 58.867 58.000 0.229 0.000 1.446 326 F CB -0.779 38.234 39.000 0.022 0.000 1.123 326 F HN 0.300 nan 8.300 nan 0.000 0.564 327 A N 0.490 123.656 122.820 0.576 0.000 1.927 327 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 327 A C 1.925 179.414 177.584 -0.158 0.000 1.185 327 A CA 1.793 53.931 52.037 0.168 0.000 0.639 327 A CB -1.210 17.785 19.000 -0.009 0.000 0.820 327 A HN 0.395 nan 8.150 nan 0.000 0.451 328 L N -1.308 119.821 121.223 -0.158 0.000 2.629 328 L HA 0.153 4.493 4.340 -0.000 0.000 0.230 328 L C -0.101 176.561 176.870 -0.346 0.000 1.151 328 L CA -0.045 54.557 54.840 -0.396 0.000 0.924 328 L CB -0.184 41.612 42.059 -0.437 0.000 1.137 328 L HN 0.431 nan 8.230 nan 0.000 0.457 329 H N -1.308 117.874 119.070 0.186 0.000 2.439 329 H HA 0.158 4.713 4.556 -0.000 0.000 0.228 329 H C -1.770 173.697 175.328 0.231 0.000 1.423 329 H CA -1.277 54.894 56.048 0.205 0.000 1.386 329 H CB 0.436 30.300 29.762 0.170 0.000 1.641 329 H HN -0.100 nan 8.280 nan 0.000 0.508 330 P HA -0.208 nan 4.420 nan 0.000 0.218 330 P C 1.399 178.796 177.300 0.163 0.000 1.149 330 P CA 1.232 64.456 63.100 0.206 0.000 0.817 330 P CB 0.645 32.438 31.700 0.154 0.000 0.785 331 E N 0.631 120.920 120.200 0.148 0.000 2.204 331 E HA -0.085 4.265 4.350 -0.000 0.000 0.195 331 E C 1.878 178.557 176.600 0.132 0.000 0.990 331 E CA 1.013 57.481 56.400 0.113 0.000 0.821 331 E CB -1.466 28.290 29.700 0.092 0.000 0.750 331 E HN 0.125 nan 8.360 nan 0.000 0.477 332 V N 1.311 121.346 119.914 0.202 0.000 2.302 332 V HA -0.167 3.952 4.120 -0.000 0.000 0.243 332 V C 2.741 178.931 176.094 0.161 0.000 1.036 332 V CA 1.277 63.698 62.300 0.202 0.000 1.020 332 V CB -0.306 31.686 31.823 0.281 0.000 0.657 332 V HN 0.094 nan 8.190 nan 0.000 0.453 333 V N 0.491 120.508 119.914 0.170 0.000 2.380 333 V HA -0.331 3.789 4.120 -0.000 0.000 0.251 333 V C 2.581 178.672 176.094 -0.004 0.000 1.063 333 V CA 2.544 64.846 62.300 0.003 0.000 1.055 333 V CB -0.870 30.974 31.823 0.034 0.000 0.657 333 V HN 0.547 nan 8.190 nan 0.000 0.455 334 R N 0.119 120.647 120.500 0.048 0.000 2.094 334 R HA -0.218 4.122 4.340 -0.000 0.000 0.239 334 R C 2.345 178.652 176.300 0.013 0.000 1.137 334 R CA 2.116 58.237 56.100 0.035 0.000 0.943 334 R CB -0.261 30.068 30.300 0.048 0.000 0.850 334 R HN 0.487 nan 8.270 nan 0.000 0.433 335 E N 0.508 120.720 120.200 0.020 0.000 2.031 335 E HA -0.178 4.171 4.350 -0.000 0.000 0.193 335 E C 2.004 178.590 176.600 -0.023 0.000 0.994 335 E CA 1.113 57.516 56.400 0.004 0.000 0.800 335 E CB -0.265 29.445 29.700 0.017 0.000 0.752 335 E HN 0.420 nan 8.360 nan 0.000 0.447 336 E N 0.596 120.778 120.200 -0.029 0.000 2.097 336 E HA -0.145 4.204 4.350 -0.000 0.000 0.196 336 E C 2.257 178.801 176.600 -0.093 0.000 1.000 336 E CA 1.522 57.878 56.400 -0.073 0.000 0.804 336 E CB -0.462 29.170 29.700 -0.113 0.000 0.740 336 E HN 0.315 nan 8.360 nan 0.000 0.454 337 V N -1.319 118.542 119.914 -0.089 0.000 3.380 337 V HA 0.020 4.140 4.120 -0.000 0.000 0.268 337 V C 1.835 177.902 176.094 -0.046 0.000 1.168 337 V CA 0.828 63.081 62.300 -0.077 0.000 1.156 337 V CB -0.441 31.332 31.823 -0.082 0.000 0.785 337 V HN 0.015 nan 8.190 nan 0.000 0.487 338 K N 1.090 121.467 120.400 -0.038 0.000 2.211 338 K HA -0.113 4.207 4.320 -0.000 0.000 0.204 338 K C 0.912 177.493 176.600 -0.032 0.000 1.047 338 K CA 1.353 57.624 56.287 -0.027 0.000 0.935 338 K CB -0.241 32.245 32.500 -0.024 0.000 0.728 338 K HN 0.751 nan 8.250 nan 0.000 0.452 339 D N 0.914 121.286 120.400 -0.047 0.000 2.414 339 D HA -0.058 4.582 4.640 -0.000 0.000 0.242 339 D C 1.129 177.420 176.300 -0.014 0.000 1.129 339 D CA 0.019 53.993 54.000 -0.042 0.000 0.885 339 D CB 0.867 41.626 40.800 -0.069 0.000 1.198 339 D HN 0.016 nan 8.370 nan 0.000 0.437 340 K N 3.271 123.670 120.400 -0.002 0.000 2.296 340 K HA -0.113 4.206 4.320 -0.000 0.000 0.200 340 K C 0.658 177.259 176.600 0.002 0.000 1.048 340 K CA 0.579 56.864 56.287 -0.002 0.000 0.966 340 K CB 0.011 32.508 32.500 -0.005 0.000 0.754 340 K HN 0.512 nan 8.250 nan 0.000 0.466 341 R N 1.031 121.550 120.500 0.033 0.000 2.865 341 R HA 0.270 4.610 4.340 -0.000 0.000 0.370 341 R C -1.046 175.286 176.300 0.054 0.000 1.168 341 R CA -0.415 55.702 56.100 0.028 0.000 1.058 341 R CB 0.415 30.729 30.300 0.023 0.000 1.419 341 R HN -0.202 nan 8.270 nan 0.000 0.580 342 T N 1.731 116.302 114.554 0.028 0.000 2.812 342 T HA 0.455 4.805 4.350 -0.000 0.000 0.282 342 T C -0.842 173.806 174.700 -0.086 0.000 0.990 342 T CA -0.540 61.570 62.100 0.017 0.000 0.960 342 T CB 1.462 70.370 68.868 0.066 0.000 0.948 342 T HN 0.084 nan 8.240 nan 0.000 0.438 343 L N 3.596 124.741 121.223 -0.130 0.000 2.331 343 L HA 0.618 4.958 4.340 -0.000 0.000 0.275 343 L C -0.329 176.392 176.870 -0.248 0.000 1.022 343 L CA -0.855 53.863 54.840 -0.203 0.000 0.812 343 L CB 1.062 42.968 42.059 -0.256 0.000 1.257 343 L HN 0.464 nan 8.230 nan 0.000 0.435 344 I N 1.522 121.904 120.570 -0.313 0.000 2.362 344 I HA 0.420 4.590 4.170 -0.000 0.000 0.289 344 I C 0.568 176.441 176.117 -0.408 0.000 0.994 344 I CA -0.364 60.651 61.300 -0.475 0.000 1.158 344 I CB 1.239 38.794 38.000 -0.742 0.000 1.315 344 I HN 0.647 nan 8.210 nan 0.000 0.451 345 G N 6.507 115.170 108.800 -0.228 0.000 2.329 345 G HA2 0.441 4.401 3.960 -0.000 0.000 0.309 345 G HA3 0.441 4.401 3.960 -0.000 0.000 0.309 345 G C -1.242 173.645 174.900 -0.022 0.000 1.110 345 G CA -0.176 44.900 45.100 -0.040 0.000 0.923 345 G HN 0.387 nan 8.290 nan 0.000 0.430 346 Y N 2.140 122.614 120.300 0.290 0.000 2.335 346 Y HA 0.465 5.015 4.550 -0.000 0.000 0.339 346 Y C 1.229 177.301 175.900 0.287 0.000 0.987 346 Y CA 0.064 58.331 58.100 0.279 0.000 1.140 346 Y CB 2.268 40.837 38.460 0.182 0.000 1.173 346 Y HN 0.558 nan 8.280 nan 0.000 0.486 347 G N 2.556 111.516 108.800 0.266 0.000 2.726 347 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.221 347 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.221 347 G C 1.378 176.228 174.900 -0.084 0.000 1.327 347 G CA -0.194 44.958 45.100 0.086 0.000 0.884 347 G HN 0.576 nan 8.290 nan 0.000 0.581 348 R N -0.433 119.886 120.500 -0.302 0.000 2.170 348 R HA -0.035 4.305 4.340 -0.000 0.000 0.242 348 R C 2.025 177.932 176.300 -0.655 0.000 1.145 348 R CA 1.127 56.805 56.100 -0.703 0.000 0.984 348 R CB -0.358 29.304 30.300 -1.063 0.000 0.869 348 R HN 0.360 nan 8.270 nan 0.000 0.455 349 F N -1.722 118.181 119.950 -0.078 0.000 2.797 349 F HA 0.066 4.593 4.527 -0.000 0.000 0.302 349 F C 1.273 176.994 175.800 -0.131 0.000 1.130 349 F CA 0.146 58.105 58.000 -0.068 0.000 1.387 349 F CB 0.190 39.142 39.000 -0.080 0.000 1.107 349 F HN -0.096 nan 8.300 nan 0.000 0.577 350 F N -0.575 119.372 119.950 -0.005 0.000 2.749 350 F HA 0.219 4.746 4.527 -0.000 0.000 0.300 350 F C 1.834 177.554 175.800 -0.133 0.000 1.103 350 F CA 0.050 58.031 58.000 -0.032 0.000 1.342 350 F CB -0.254 38.754 39.000 0.014 0.000 1.098 350 F HN -0.097 nan 8.300 nan 0.000 0.586 351 I N -0.877 119.679 120.570 -0.024 0.000 2.235 351 I HA -0.220 3.949 4.170 -0.000 0.000 0.241 351 I C 2.335 178.196 176.117 -0.426 0.000 1.085 351 I CA 1.500 62.722 61.300 -0.131 0.000 1.378 351 I CB -0.339 37.513 38.000 -0.246 0.000 1.076 351 I HN 0.027 nan 8.210 nan 0.000 0.415 352 S N -0.297 115.026 115.700 -0.628 0.000 2.496 352 S HA 0.086 4.556 4.470 -0.000 0.000 0.224 352 S C 0.674 175.106 174.600 -0.281 0.000 0.996 352 S CA 0.153 57.701 58.200 -1.087 0.000 0.927 352 S CB -0.230 62.643 63.200 -0.544 0.000 0.774 352 S HN 0.330 nan 8.310 nan 0.000 0.524 353 N N 2.499 121.151 118.700 -0.080 0.000 2.682 353 N HA 0.261 5.000 4.740 -0.000 0.000 0.252 353 N C -2.539 172.994 175.510 0.039 0.000 1.081 353 N CA -1.279 51.785 53.050 0.023 0.000 0.844 353 N CB 2.007 40.496 38.487 0.002 0.000 1.167 353 N HN 0.206 nan 8.380 nan 0.000 0.523 354 P HA -0.074 nan 4.420 nan 0.000 0.226 354 P C 0.084 177.465 177.300 0.136 0.000 1.153 354 P CA 1.144 64.318 63.100 0.123 0.000 0.777 354 P CB 0.319 32.062 31.700 0.072 0.000 0.794 355 D N -0.894 119.550 120.400 0.073 0.000 2.670 355 D HA 0.024 4.663 4.640 -0.000 0.000 0.255 355 D C 1.419 177.694 176.300 -0.042 0.000 1.286 355 D CA -0.620 53.406 54.000 0.043 0.000 0.830 355 D CB -0.456 40.374 40.800 0.050 0.000 1.065 355 D HN -0.041 nan 8.370 nan 0.000 0.486 356 L N 0.702 121.831 121.223 -0.158 0.000 2.013 356 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 356 L C 2.020 178.729 176.870 -0.269 0.000 1.073 356 L CA 1.668 56.289 54.840 -0.365 0.000 0.753 356 L CB -0.554 40.957 42.059 -0.914 0.000 0.890 356 L HN 0.004 nan 8.230 nan 0.000 0.432 357 V N 0.204 120.027 119.914 -0.151 0.000 2.231 357 V HA -0.402 3.717 4.120 -0.000 0.000 0.250 357 V C 2.329 178.441 176.094 0.031 0.000 1.058 357 V CA 2.254 64.553 62.300 -0.002 0.000 1.022 357 V CB -1.047 30.772 31.823 -0.006 0.000 0.640 357 V HN 0.493 nan 8.190 nan 0.000 0.445 358 D N -0.417 119.956 120.400 -0.046 0.000 2.144 358 D HA -0.136 4.504 4.640 -0.000 0.000 0.199 358 D C 2.369 178.583 176.300 -0.143 0.000 0.984 358 D CA 1.138 55.077 54.000 -0.103 0.000 0.834 358 D CB -0.342 40.408 40.800 -0.084 0.000 0.955 358 D HN 0.448 nan 8.370 nan 0.000 0.465 359 R N -0.200 120.213 120.500 -0.146 0.000 2.115 359 R HA -0.038 4.302 4.340 -0.000 0.000 0.230 359 R C 1.971 178.177 176.300 -0.156 0.000 1.111 359 R CA 0.361 56.342 56.100 -0.199 0.000 0.976 359 R CB -0.194 29.990 30.300 -0.193 0.000 0.870 359 R HN 0.135 nan 8.270 nan 0.000 0.445 360 L N 1.229 122.393 121.223 -0.099 0.000 2.109 360 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 360 L C 2.334 179.265 176.870 0.102 0.000 1.086 360 L CA 1.641 56.478 54.840 -0.005 0.000 0.760 360 L CB -0.721 41.343 42.059 0.008 0.000 0.910 360 L HN 0.187 nan 8.230 nan 0.000 0.437 361 E N -0.156 120.046 120.200 0.005 0.000 2.047 361 E HA -0.223 4.127 4.350 -0.000 0.000 0.191 361 E C 1.492 177.930 176.600 -0.269 0.000 0.987 361 E CA 1.227 57.367 56.400 -0.434 0.000 0.799 361 E CB 0.115 29.294 29.700 -0.868 0.000 0.752 361 E HN 0.413 nan 8.360 nan 0.000 0.449 362 K N -0.681 119.585 120.400 -0.224 0.000 2.404 362 K HA 0.147 4.466 4.320 -0.000 0.000 0.194 362 K C 0.642 177.133 176.600 -0.182 0.000 1.023 362 K CA 0.410 56.577 56.287 -0.201 0.000 1.094 362 K CB 0.735 33.106 32.500 -0.216 0.000 0.841 362 K HN 0.267 nan 8.250 nan 0.000 0.523 363 G N 2.331 111.040 108.800 -0.152 0.000 2.323 363 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.292 363 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.292 363 G C -0.113 174.658 174.900 -0.216 0.000 1.040 363 G CA 0.084 45.093 45.100 -0.151 0.000 0.942 363 G HN 0.184 nan 8.290 nan 0.000 0.506 364 L N 0.639 121.695 121.223 -0.279 0.000 2.379 364 L HA 0.459 4.799 4.340 -0.000 0.000 0.269 364 L C -1.219 175.438 176.870 -0.354 0.000 1.084 364 L CA -2.381 52.190 54.840 -0.449 0.000 0.802 364 L CB 1.031 42.635 42.059 -0.757 0.000 1.175 364 L HN -0.011 nan 8.230 nan 0.000 0.448 365 P HA 0.018 nan 4.420 nan 0.000 0.267 365 P C -0.926 176.275 177.300 -0.164 0.000 1.201 365 P CA -0.256 62.661 63.100 -0.304 0.000 0.775 365 P CB 0.637 31.914 31.700 -0.705 0.000 0.854 366 L N 2.841 124.095 121.223 0.052 0.000 2.344 366 L HA 0.363 4.702 4.340 -0.000 0.000 0.272 366 L C 0.747 177.893 176.870 0.461 0.000 1.035 366 L CA -0.432 54.479 54.840 0.119 0.000 0.807 366 L CB 0.052 41.975 42.059 -0.226 0.000 1.237 366 L HN 0.256 nan 8.230 nan 0.000 0.442 367 N N 1.477 120.485 118.700 0.513 0.000 2.472 367 N HA 0.205 4.945 4.740 -0.000 0.000 0.277 367 N C -0.390 175.402 175.510 0.470 0.000 1.081 367 N CA -0.339 53.070 53.050 0.598 0.000 0.973 367 N CB 0.811 39.652 38.487 0.590 0.000 1.105 367 N HN 0.359 nan 8.380 nan 0.000 0.470 368 K N 1.738 122.331 120.400 0.322 0.000 2.436 368 K HA 0.011 4.331 4.320 -0.000 0.000 0.275 368 K C -0.277 176.425 176.600 0.170 0.000 0.999 368 K CA 0.029 56.413 56.287 0.162 0.000 0.980 368 K CB 0.243 32.733 32.500 -0.018 0.000 0.919 368 K HN 0.508 nan 8.250 nan 0.000 0.484 369 Y N -0.591 119.756 120.300 0.079 0.000 2.352 369 Y HA 0.288 4.838 4.550 -0.000 0.000 0.326 369 Y C -0.316 175.645 175.900 0.102 0.000 1.166 369 Y CA -1.786 56.358 58.100 0.073 0.000 1.182 369 Y CB 0.742 39.144 38.460 -0.096 0.000 1.216 369 Y HN 0.472 nan 8.280 nan 0.000 0.474 370 D N 3.255 123.892 120.400 0.395 0.000 2.428 370 D HA 0.159 4.799 4.640 -0.000 0.000 0.221 370 D C 1.063 177.307 176.300 -0.093 0.000 1.123 370 D CA -0.780 53.281 54.000 0.102 0.000 0.869 370 D CB 0.785 41.614 40.800 0.049 0.000 1.032 370 D HN 0.618 nan 8.370 nan 0.000 0.506 371 R N 3.076 123.387 120.500 -0.314 0.000 2.170 371 R HA -0.169 4.171 4.340 -0.000 0.000 0.242 371 R C 0.306 176.201 176.300 -0.674 0.000 1.145 371 R CA 1.114 56.690 56.100 -0.873 0.000 0.984 371 R CB -0.657 29.401 30.300 -0.404 0.000 0.869 371 R HN 0.451 nan 8.270 nan 0.000 0.455 372 D N 1.033 121.256 120.400 -0.296 0.000 2.224 372 D HA -0.061 4.578 4.640 -0.000 0.000 0.205 372 D C 1.219 177.472 176.300 -0.078 0.000 0.965 372 D CA 1.963 55.872 54.000 -0.150 0.000 0.852 372 D CB 0.035 40.792 40.800 -0.073 0.000 0.947 372 D HN 0.542 nan 8.370 nan 0.000 0.494 373 T N -2.059 112.469 114.554 -0.043 0.000 3.086 373 T HA 0.041 4.390 4.350 -0.000 0.000 0.250 373 T C 1.682 176.475 174.700 0.155 0.000 1.074 373 T CA -0.356 61.772 62.100 0.046 0.000 0.988 373 T CB -0.247 68.622 68.868 0.001 0.000 0.988 373 T HN -0.183 nan 8.240 nan 0.000 0.530 374 F N 2.240 122.122 119.950 -0.114 0.000 2.087 374 F HA -0.043 4.484 4.527 -0.000 0.000 0.299 374 F C 0.792 176.415 175.800 -0.295 0.000 1.100 374 F CA 0.638 58.460 58.000 -0.297 0.000 1.226 374 F CB -0.815 37.814 39.000 -0.618 0.000 0.983 374 F HN 0.292 nan 8.300 nan 0.000 0.479 375 Y N 0.006 120.466 120.300 0.266 0.000 2.602 375 Y HA 0.399 4.949 4.550 -0.000 0.000 0.373 375 Y C 0.284 176.228 175.900 0.073 0.000 0.960 375 Y CA -1.135 57.047 58.100 0.136 0.000 1.281 375 Y CB -0.538 38.002 38.460 0.134 0.000 1.308 375 Y HN -0.073 nan 8.280 nan 0.000 0.595 376 Q N 1.058 120.946 119.800 0.147 0.000 2.345 376 Q HA 0.375 4.715 4.340 -0.000 0.000 0.268 376 Q C -0.683 175.344 176.000 0.044 0.000 1.054 376 Q CA -1.076 54.779 55.803 0.086 0.000 0.835 376 Q CB 2.611 31.382 28.738 0.055 0.000 1.339 376 Q HN 0.471 nan 8.270 nan 0.000 0.447 377 M N 2.727 122.376 119.600 0.083 0.000 2.725 377 M HA 0.220 4.699 4.480 -0.000 0.000 0.322 377 M C -1.217 175.166 176.300 0.139 0.000 1.393 377 M CA 0.161 55.551 55.300 0.149 0.000 1.452 377 M CB -0.519 32.176 32.600 0.158 0.000 1.242 377 M HN 0.553 nan 8.290 nan 0.000 0.487 378 S N 2.190 117.864 115.700 -0.044 0.000 2.615 378 S HA 0.834 5.303 4.470 -0.000 0.000 0.268 378 S C 0.004 174.032 174.600 -0.953 0.000 1.146 378 S CA -0.501 57.487 58.200 -0.353 0.000 0.818 378 S CB 0.835 63.964 63.200 -0.120 0.000 1.111 378 S HN 0.558 nan 8.310 nan 0.000 0.465 379 A N -0.000 122.154 122.820 -1.110 0.000 2.063 379 A HA 0.257 4.577 4.320 -0.000 0.000 0.211 379 A C 0.901 178.312 177.584 -0.289 0.000 1.177 379 A CA 0.274 51.700 52.037 -1.018 0.000 0.759 379 A CB -0.750 17.570 19.000 -1.134 0.000 0.857 379 A HN 0.911 nan 8.150 nan 0.000 0.468 380 H N -0.102 118.787 119.070 -0.302 0.000 2.848 380 H HA 0.292 4.848 4.556 -0.000 0.000 0.341 380 H C 1.346 176.613 175.328 -0.102 0.000 1.060 380 H CA 1.018 56.962 56.048 -0.173 0.000 1.444 380 H CB 0.355 30.029 29.762 -0.148 0.000 1.446 380 H HN 0.541 nan 8.280 nan 0.000 0.583 381 G N 3.714 112.130 108.800 -0.639 0.000 2.155 381 G HA2 -0.349 3.610 3.960 -0.000 0.000 0.257 381 G HA3 -0.349 3.610 3.960 -0.000 0.000 0.257 381 G C -0.033 174.971 174.900 0.174 0.000 0.983 381 G CA 0.846 45.712 45.100 -0.389 0.000 0.676 381 G HN 0.681 nan 8.290 nan 0.000 0.528 382 Y N 0.036 120.311 120.300 -0.042 0.000 3.059 382 Y HA 0.440 4.989 4.550 -0.000 0.000 0.212 382 Y C 2.241 178.286 175.900 0.242 0.000 0.947 382 Y CA 1.075 59.227 58.100 0.085 0.000 1.571 382 Y CB -0.051 38.347 38.460 -0.102 0.000 1.432 382 Y HN 0.370 nan 8.280 nan 0.000 0.450 383 I N -1.091 119.525 120.570 0.077 0.000 4.082 383 I HA 0.286 4.456 4.170 -0.000 0.000 0.337 383 I C 0.249 176.404 176.117 0.063 0.000 1.352 383 I CA 0.520 61.843 61.300 0.038 0.000 1.097 383 I CB 0.087 38.095 38.000 0.013 0.000 1.048 383 I HN 0.180 nan 8.210 nan 0.000 0.393 384 D N -0.104 120.316 120.400 0.034 0.000 2.368 384 D HA 0.001 4.641 4.640 -0.000 0.000 0.218 384 D C 0.059 176.370 176.300 0.019 0.000 1.112 384 D CA -0.308 53.699 54.000 0.011 0.000 0.834 384 D CB -0.431 40.367 40.800 -0.002 0.000 0.953 384 D HN 0.304 nan 8.370 nan 0.000 0.505 385 Y N 2.130 122.482 120.300 0.087 0.000 2.425 385 Y HA 0.260 4.810 4.550 -0.000 0.000 0.331 385 Y C -1.623 174.321 175.900 0.074 0.000 1.157 385 Y CA -1.347 56.834 58.100 0.135 0.000 1.372 385 Y CB 0.583 39.135 38.460 0.153 0.000 1.253 385 Y HN -0.007 nan 8.280 nan 0.000 0.536 386 P HA 0.179 nan 4.420 nan 0.000 0.282 386 P C -0.560 176.750 177.300 0.018 0.000 1.259 386 P CA -0.594 62.493 63.100 -0.022 0.000 0.826 386 P CB 1.443 32.962 31.700 -0.302 0.000 1.064 387 T N -1.200 113.359 114.554 0.008 0.000 2.754 387 T HA 0.033 4.383 4.350 -0.000 0.000 0.286 387 T C 1.126 175.872 174.700 0.077 0.000 0.997 387 T CA -0.098 62.042 62.100 0.066 0.000 0.982 387 T CB -0.097 68.803 68.868 0.054 0.000 1.027 387 T HN 0.328 nan 8.240 nan 0.000 0.529 388 Y N 1.270 121.583 120.300 0.021 0.000 2.114 388 Y HA -0.164 4.386 4.550 -0.000 0.000 0.282 388 Y C 2.565 178.469 175.900 0.007 0.000 1.165 388 Y CA 2.235 60.368 58.100 0.055 0.000 1.148 388 Y CB -0.558 37.913 38.460 0.018 0.000 0.972 388 Y HN 0.712 nan 8.280 nan 0.000 0.504 389 E N 0.374 120.551 120.200 -0.039 0.000 2.065 389 E HA -0.274 4.076 4.350 -0.000 0.000 0.201 389 E C 2.050 178.529 176.600 -0.202 0.000 1.016 389 E CA 2.067 58.387 56.400 -0.132 0.000 0.818 389 E CB -0.439 29.236 29.700 -0.043 0.000 0.749 389 E HN 0.682 nan 8.360 nan 0.000 0.453 390 E N 0.592 120.681 120.200 -0.185 0.000 2.110 390 E HA -0.115 4.234 4.350 -0.000 0.000 0.193 390 E C 1.988 178.319 176.600 -0.447 0.000 0.988 390 E CA 1.001 57.253 56.400 -0.247 0.000 0.804 390 E CB -0.118 29.463 29.700 -0.197 0.000 0.745 390 E HN 0.251 nan 8.360 nan 0.000 0.458 391 A N 0.855 123.317 122.820 -0.597 0.000 1.969 391 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 391 A C 2.108 179.306 177.584 -0.644 0.000 1.169 391 A CA 0.835 52.219 52.037 -1.088 0.000 0.635 391 A CB -0.385 18.071 19.000 -0.906 0.000 0.810 391 A HN 0.144 nan 8.150 nan 0.000 0.445 392 L N -0.963 120.021 121.223 -0.399 0.000 2.109 392 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 392 L C 2.408 179.164 176.870 -0.191 0.000 1.086 392 L CA 1.374 56.056 54.840 -0.263 0.000 0.760 392 L CB -0.375 41.486 42.059 -0.331 0.000 0.910 392 L HN 0.376 nan 8.230 nan 0.000 0.437 393 K N -0.018 120.253 120.400 -0.214 0.000 2.217 393 K HA -0.045 4.275 4.320 -0.000 0.000 0.202 393 K C 1.941 178.462 176.600 -0.132 0.000 1.051 393 K CA 0.808 57.008 56.287 -0.144 0.000 0.952 393 K CB 0.097 32.519 32.500 -0.130 0.000 0.736 393 K HN 0.294 nan 8.250 nan 0.000 0.453 394 L N -0.225 120.865 121.223 -0.223 0.000 2.418 394 L HA 0.069 4.409 4.340 -0.000 0.000 0.218 394 L C 0.918 177.798 176.870 0.017 0.000 1.125 394 L CA 0.498 55.258 54.840 -0.132 0.000 0.835 394 L CB -0.339 41.537 42.059 -0.304 0.000 0.953 394 L HN 0.401 nan 8.230 nan 0.000 0.454 395 G N -0.604 108.177 108.800 -0.032 0.000 2.291 395 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.271 395 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.271 395 G C -0.310 174.722 174.900 0.220 0.000 1.099 395 G CA -0.436 44.709 45.100 0.075 0.000 0.919 395 G HN 0.309 nan 8.290 nan 0.000 0.496 396 W N 1.496 122.710 121.300 -0.143 0.000 1.670 396 W HA 0.416 5.076 4.660 -0.001 0.000 0.472 396 W C 0.576 177.065 176.519 -0.050 0.000 0.610 396 W CA -0.570 56.621 57.345 -0.258 0.000 2.501 396 W CB -0.986 28.028 29.460 -0.742 0.000 0.976 396 W HN 0.441 nan 8.180 nan 0.000 0.424 397 D N 1.923 122.453 120.400 0.217 0.000 4.044 397 D HA -0.194 4.446 4.640 -0.000 0.000 0.242 397 D C -0.090 176.346 176.300 0.226 0.000 1.076 397 D CA 0.923 55.037 54.000 0.191 0.000 1.171 397 D CB -0.250 40.643 40.800 0.155 0.000 0.866 397 D HN 0.100 nan 8.370 nan 0.000 0.413 398 K N 0.459 120.948 120.400 0.148 0.000 1.593 398 K HA -0.010 4.309 4.320 -0.000 0.000 0.985 398 K C -0.730 175.905 176.600 0.059 0.000 0.751 398 K CA -0.160 56.189 56.287 0.102 0.000 0.844 398 K CB -0.324 32.253 32.500 0.129 0.000 3.197 398 K HN 0.226 nan 8.250 nan 0.000 0.188 399 S N 0.000 115.719 115.700 0.032 0.000 2.498 399 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 399 S CA 0.000 58.204 58.200 0.007 0.000 1.107 399 S CB 0.000 63.209 63.200 0.015 0.000 0.593 399 S HN 0.000 nan 8.310 nan 0.000 0.517