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 3jrm_1_M DATA FIRST_RESID 1 DATA SEQUENCE TTTVGITLKD AVIMATERRV TMENFIMHKN GKKLFQIDTY TGMTIAGLVG DATA SEQUENCE DAQVLVRYMK AELELYRLQR RVNMPIEAVA TLLSNMLNQV KYMPYMVQLL DATA SEQUENCE VGGIDTAPHV FSIDAAGGSV EDIYASTGSG SPFVYGVLES QYSEKMTVDE DATA SEQUENCE GVDLVIRAIS AAKQRDSASG GMIDVAVITR KDGYVQLPTD QIESRIRKLG DATA SEQUENCE LIL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.744 174.700 0.074 0.000 1.109 1 T CA 0.000 62.138 62.100 0.063 0.000 1.349 1 T CB 0.000 68.904 68.868 0.061 0.000 0.612 2 T N 2.518 117.109 114.554 0.062 0.000 2.881 2 T HA 0.729 5.079 4.350 -0.000 0.000 0.291 2 T C -0.216 174.509 174.700 0.042 0.000 0.990 2 T CA -0.778 61.361 62.100 0.064 0.000 0.976 2 T CB 1.497 70.404 68.868 0.066 0.000 0.970 2 T HN 0.843 nan 8.240 nan 0.000 0.438 3 T N -0.133 114.446 114.554 0.041 0.000 2.907 3 T HA 0.855 5.205 4.350 -0.000 0.000 0.292 3 T C -0.881 173.823 174.700 0.007 0.000 1.043 3 T CA -0.857 61.260 62.100 0.029 0.000 1.003 3 T CB 1.937 70.833 68.868 0.047 0.000 1.084 3 T HN 0.524 nan 8.240 nan 0.000 0.483 4 V N 0.703 120.613 119.914 -0.008 0.000 2.971 4 V HA 0.920 5.040 4.120 -0.000 0.000 0.309 4 V C -0.497 175.589 176.094 -0.013 0.000 1.130 4 V CA -0.039 62.237 62.300 -0.040 0.000 0.964 4 V CB 1.990 33.763 31.823 -0.082 0.000 1.029 4 V HN 1.502 nan 8.190 nan 0.000 0.427 5 G N 5.689 114.485 108.800 -0.007 0.000 2.707 5 G HA2 0.696 4.656 3.960 -0.000 0.000 0.299 5 G HA3 0.696 4.656 3.960 -0.000 0.000 0.299 5 G C -1.189 173.726 174.900 0.025 0.000 1.442 5 G CA -0.386 44.727 45.100 0.022 0.000 1.009 5 G HN 1.333 nan 8.290 nan 0.000 0.515 6 I N -0.121 120.472 120.570 0.038 0.000 2.846 6 I HA 0.921 5.091 4.170 -0.000 0.000 0.307 6 I C -0.092 176.083 176.117 0.097 0.000 1.053 6 I CA -0.976 60.370 61.300 0.077 0.000 1.050 6 I CB 2.807 40.874 38.000 0.111 0.000 1.239 6 I HN 0.473 nan 8.210 nan 0.000 0.439 7 T N 2.706 117.341 114.554 0.135 0.000 2.856 7 T HA 0.765 5.115 4.350 -0.000 0.000 0.283 7 T C -0.475 174.328 174.700 0.172 0.000 1.008 7 T CA -0.647 61.519 62.100 0.109 0.000 0.997 7 T CB 1.752 70.647 68.868 0.046 0.000 0.992 7 T HN 0.661 nan 8.240 nan 0.000 0.454 8 L N 1.134 122.409 121.223 0.086 0.000 2.242 8 L HA 0.565 4.904 4.340 -0.000 0.000 0.261 8 L C 1.787 178.665 176.870 0.014 0.000 1.052 8 L CA -1.375 53.495 54.840 0.051 0.000 0.972 8 L CB 1.070 43.140 42.059 0.018 0.000 1.562 8 L HN 0.623 nan 8.230 nan 0.000 0.509 9 K N -0.004 120.392 120.400 -0.007 0.000 2.057 9 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 9 K C -0.126 176.459 176.600 -0.026 0.000 1.049 9 K CA 1.432 57.709 56.287 -0.017 0.000 0.931 9 K CB 0.086 32.574 32.500 -0.020 0.000 0.714 9 K HN 0.473 nan 8.250 nan 0.000 0.440 10 D N -1.023 119.364 120.400 -0.021 0.000 2.740 10 D HA 0.258 4.898 4.640 -0.000 0.000 0.301 10 D C -0.965 175.327 176.300 -0.014 0.000 1.408 10 D CA 0.090 54.075 54.000 -0.025 0.000 0.808 10 D CB 1.230 42.017 40.800 -0.022 0.000 1.128 10 D HN 0.113 nan 8.370 nan 0.000 0.465 11 A N -0.196 122.621 122.820 -0.006 0.000 2.609 11 A HA 0.733 5.053 4.320 -0.000 0.000 0.291 11 A C -1.330 176.265 177.584 0.018 0.000 1.096 11 A CA -0.561 51.481 52.037 0.008 0.000 0.684 11 A CB 1.894 20.896 19.000 0.004 0.000 1.282 11 A HN -0.069 nan 8.150 nan 0.000 0.412 12 V N 1.035 120.966 119.914 0.028 0.000 2.623 12 V HA 0.499 4.619 4.120 -0.000 0.000 0.304 12 V C -0.999 175.104 176.094 0.015 0.000 1.054 12 V CA -0.121 62.202 62.300 0.039 0.000 0.882 12 V CB 1.550 33.413 31.823 0.067 0.000 1.002 12 V HN 0.699 nan 8.190 nan 0.000 0.424 13 I N 5.344 125.924 120.570 0.016 0.000 2.433 13 I HA 0.587 4.757 4.170 -0.000 0.000 0.292 13 I C -0.242 175.873 176.117 -0.004 0.000 1.001 13 I CA -0.198 61.094 61.300 -0.013 0.000 1.119 13 I CB 1.758 39.752 38.000 -0.009 0.000 1.289 13 I HN 0.422 nan 8.210 nan 0.000 0.438 14 M N 5.373 124.958 119.600 -0.024 0.000 2.395 14 M HA 0.824 5.304 4.480 -0.000 0.000 0.307 14 M C -0.845 175.442 176.300 -0.022 0.000 1.091 14 M CA -0.545 54.754 55.300 -0.001 0.000 0.919 14 M CB 2.486 35.109 32.600 0.038 0.000 1.662 14 M HN 0.678 nan 8.290 nan 0.000 0.440 15 A N 1.350 124.162 122.820 -0.013 0.000 2.587 15 A HA 0.977 5.297 4.320 -0.000 0.000 0.293 15 A C -0.686 176.892 177.584 -0.010 0.000 1.087 15 A CA -0.566 51.458 52.037 -0.021 0.000 0.692 15 A CB 1.976 20.958 19.000 -0.030 0.000 1.291 15 A HN 0.831 nan 8.150 nan 0.000 0.407 16 T N -1.537 113.007 114.554 -0.016 0.000 2.787 16 T HA 0.764 5.114 4.350 -0.000 0.000 0.297 16 T C -0.565 174.127 174.700 -0.013 0.000 1.221 16 T CA -0.296 61.800 62.100 -0.008 0.000 1.006 16 T CB 1.556 70.418 68.868 -0.009 0.000 1.328 16 T HN 1.056 nan 8.240 nan 0.000 0.509 17 E N 0.261 120.459 120.200 -0.003 0.000 2.390 17 E HA 0.651 5.001 4.350 -0.000 0.000 0.249 17 E C 0.172 176.769 176.600 -0.004 0.000 0.981 17 E CA -1.125 55.272 56.400 -0.005 0.000 0.860 17 E CB 0.872 30.573 29.700 0.003 0.000 1.278 17 E HN 0.561 nan 8.360 nan 0.000 0.416 18 R N -0.502 119.998 120.500 0.000 0.000 2.572 18 R HA 0.254 4.594 4.340 -0.000 0.000 0.370 18 R C -0.055 176.257 176.300 0.021 0.000 1.005 18 R CA -0.362 55.739 56.100 0.001 0.000 1.146 18 R CB 0.535 30.829 30.300 -0.010 0.000 1.390 18 R HN 0.424 nan 8.270 nan 0.000 0.553 19 R N 1.389 121.906 120.500 0.027 0.000 2.390 19 R HA 0.277 4.617 4.340 -0.000 0.000 0.291 19 R C -0.781 175.548 176.300 0.048 0.000 1.070 19 R CA -0.049 56.074 56.100 0.039 0.000 1.014 19 R CB 0.945 31.265 30.300 0.033 0.000 1.007 19 R HN -0.204 nan 8.270 nan 0.000 0.466 20 V N 4.298 124.250 119.914 0.064 0.000 2.407 20 V HA 0.325 4.444 4.120 -0.000 0.000 0.291 20 V C -0.237 175.873 176.094 0.027 0.000 1.018 20 V CA -0.748 61.592 62.300 0.067 0.000 0.842 20 V CB 1.603 33.502 31.823 0.127 0.000 0.996 20 V HN 1.008 nan 8.190 nan 0.000 0.426 21 T N 2.091 116.654 114.554 0.016 0.000 2.912 21 T HA 0.686 5.036 4.350 -0.000 0.000 0.288 21 T C -0.369 174.319 174.700 -0.021 0.000 1.030 21 T CA -0.687 61.408 62.100 -0.007 0.000 1.020 21 T CB 2.090 70.979 68.868 0.035 0.000 1.056 21 T HN 0.557 nan 8.240 nan 0.000 0.480 22 M N 2.843 122.412 119.600 -0.052 0.000 2.131 22 M HA 0.356 4.836 4.480 -0.000 0.000 0.345 22 M C -0.159 176.181 176.300 0.067 0.000 1.060 22 M CA 0.141 55.433 55.300 -0.012 0.000 1.011 22 M CB -0.421 32.137 32.600 -0.069 0.000 1.328 22 M HN 1.113 nan 8.290 nan 0.000 0.396 23 E N 2.268 122.506 120.200 0.063 0.000 2.973 23 E HA -0.348 4.002 4.350 -0.000 0.000 0.318 23 E C 0.247 176.901 176.600 0.090 0.000 1.406 23 E CA 2.606 59.051 56.400 0.076 0.000 1.522 23 E CB -0.668 29.084 29.700 0.086 0.000 1.856 23 E HN 0.991 nan 8.360 nan 0.000 0.541 24 N N 0.119 118.882 118.700 0.105 0.000 2.467 24 N HA 0.006 4.746 4.740 -0.000 0.000 0.184 24 N C 0.336 175.945 175.510 0.164 0.000 1.106 24 N CA 0.327 53.438 53.050 0.101 0.000 0.892 24 N CB 0.070 38.597 38.487 0.066 0.000 0.969 24 N HN 0.131 nan 8.380 nan 0.000 0.454 25 F N 2.580 122.529 119.950 -0.003 0.000 2.434 25 F HA 0.369 4.896 4.527 -0.000 0.000 0.358 25 F C -0.226 175.562 175.800 -0.021 0.000 1.136 25 F CA -2.359 55.632 58.000 -0.015 0.000 1.157 25 F CB -0.182 38.808 39.000 -0.018 0.000 1.167 25 F HN -0.055 nan 8.300 nan 0.000 0.539 26 I N 8.438 129.210 120.570 0.337 0.000 2.453 26 I HA -0.059 4.111 4.170 -0.000 0.000 0.300 26 I C 1.531 177.611 176.117 -0.062 0.000 1.159 26 I CA 0.230 61.588 61.300 0.096 0.000 1.379 26 I CB 0.284 38.341 38.000 0.095 0.000 1.460 26 I HN 0.662 nan 8.210 nan 0.000 0.601 27 M N 4.095 123.472 119.600 -0.373 0.000 2.236 27 M HA 0.012 4.492 4.480 -0.000 0.000 0.266 27 M C 0.266 176.138 176.300 -0.714 0.000 1.070 27 M CA 1.238 56.119 55.300 -0.698 0.000 1.137 27 M CB 0.105 32.183 32.600 -0.870 0.000 1.378 27 M HN 0.510 nan 8.290 nan 0.000 0.426 28 H N -0.196 118.823 119.070 -0.084 0.000 2.782 28 H HA 0.266 4.822 4.556 -0.000 0.000 0.347 28 H C -0.239 175.078 175.328 -0.018 0.000 1.038 28 H CA -0.341 55.683 56.048 -0.041 0.000 1.255 28 H CB 1.229 30.966 29.762 -0.041 0.000 1.623 28 H HN 0.063 nan 8.280 nan 0.000 0.525 29 K N 0.985 121.444 120.400 0.098 0.000 2.379 29 K HA 0.105 4.425 4.320 -0.000 0.000 0.194 29 K C 0.107 176.736 176.600 0.049 0.000 1.031 29 K CA 0.356 56.678 56.287 0.059 0.000 1.037 29 K CB 0.611 33.134 32.500 0.039 0.000 0.824 29 K HN 0.300 nan 8.250 nan 0.000 0.516 30 N N 1.313 120.047 118.700 0.056 0.000 2.723 30 N HA 0.113 4.853 4.740 -0.000 0.000 0.290 30 N C -0.512 174.997 175.510 -0.001 0.000 1.882 30 N CA -0.107 52.954 53.050 0.019 0.000 0.851 30 N CB 1.506 39.999 38.487 0.010 0.000 1.234 30 N HN 0.100 nan 8.380 nan 0.000 0.491 31 G N 0.234 109.035 108.800 0.002 0.000 2.562 31 G HA2 0.248 4.208 3.960 -0.000 0.000 0.275 31 G HA3 0.248 4.208 3.960 -0.000 0.000 0.275 31 G C -0.207 174.669 174.900 -0.041 0.000 1.196 31 G CA -0.254 44.830 45.100 -0.026 0.000 0.908 31 G HN 0.112 nan 8.290 nan 0.000 0.524 32 K N -0.092 120.279 120.400 -0.049 0.000 2.244 32 K HA 0.363 4.683 4.320 -0.000 0.000 0.260 32 K C 0.058 176.566 176.600 -0.154 0.000 0.951 32 K CA -0.567 55.619 56.287 -0.169 0.000 0.826 32 K CB 1.001 33.343 32.500 -0.263 0.000 1.108 32 K HN 0.454 nan 8.250 nan 0.000 0.433 33 K N 3.015 123.288 120.400 -0.213 0.000 2.477 33 K HA 0.136 4.456 4.320 -0.000 0.000 0.208 33 K C -0.524 176.031 176.600 -0.075 0.000 1.117 33 K CA -0.320 55.949 56.287 -0.030 0.000 1.039 33 K CB 0.625 33.141 32.500 0.026 0.000 0.937 33 K HN 0.254 nan 8.250 nan 0.000 0.570 34 L N 0.835 121.834 121.223 -0.372 0.000 2.356 34 L HA 0.552 4.892 4.340 -0.000 0.000 0.277 34 L C -1.638 174.965 176.870 -0.445 0.000 0.996 34 L CA -0.520 54.206 54.840 -0.189 0.000 0.822 34 L CB 0.854 42.867 42.059 -0.076 0.000 1.256 34 L HN -0.118 nan 8.230 nan 0.000 0.413 35 F N 2.463 122.456 119.950 0.071 0.000 2.578 35 F HA 0.461 4.988 4.527 -0.000 0.000 0.311 35 F C -0.130 175.585 175.800 -0.142 0.000 1.094 35 F CA -0.571 57.419 58.000 -0.017 0.000 0.923 35 F CB 1.941 40.912 39.000 -0.048 0.000 1.230 35 F HN 0.462 nan 8.300 nan 0.000 0.450 36 Q N 3.466 123.099 119.800 -0.279 0.000 2.304 36 Q HA 0.409 4.749 4.340 -0.000 0.000 0.260 36 Q C 0.311 176.156 176.000 -0.258 0.000 0.965 36 Q CA -0.045 55.318 55.803 -0.733 0.000 0.898 36 Q CB 0.895 28.943 28.738 -1.150 0.000 1.196 36 Q HN 0.859 nan 8.270 nan 0.000 0.402 37 I N -0.683 119.776 120.570 -0.184 0.000 4.240 37 I HA 0.543 4.713 4.170 -0.000 0.000 0.331 37 I C -0.344 175.722 176.117 -0.086 0.000 1.381 37 I CA -0.335 60.906 61.300 -0.098 0.000 1.136 37 I CB 0.815 38.782 38.000 -0.055 0.000 1.137 37 I HN 0.387 nan 8.210 nan 0.000 0.411 38 D N -0.149 120.189 120.400 -0.104 0.000 2.738 38 D HA 0.231 4.871 4.640 -0.000 0.000 0.308 38 D C 0.677 176.910 176.300 -0.111 0.000 1.311 38 D CA 0.080 54.038 54.000 -0.069 0.000 0.799 38 D CB 1.661 42.456 40.800 -0.008 0.000 1.332 38 D HN -0.108 nan 8.370 nan 0.000 0.441 39 T N -0.226 114.246 114.554 -0.137 0.000 2.684 39 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 39 T C 0.886 175.297 174.700 -0.482 0.000 1.036 39 T CA 1.577 63.459 62.100 -0.364 0.000 1.148 39 T CB -0.306 68.256 68.868 -0.510 0.000 0.863 39 T HN 0.393 nan 8.240 nan 0.000 0.436 40 Y N 1.253 121.606 120.300 0.088 0.000 2.736 40 Y HA 0.428 4.978 4.550 -0.000 0.000 0.293 40 Y C 0.160 176.145 175.900 0.142 0.000 1.062 40 Y CA -0.757 57.419 58.100 0.126 0.000 1.247 40 Y CB 0.120 38.639 38.460 0.100 0.000 1.200 40 Y HN -0.013 nan 8.280 nan 0.000 0.552 41 T N -0.021 114.650 114.554 0.194 0.000 2.881 41 T HA 0.711 5.061 4.350 -0.000 0.000 0.290 41 T C 0.149 174.939 174.700 0.150 0.000 1.000 41 T CA -0.830 61.373 62.100 0.172 0.000 0.978 41 T CB 1.842 70.767 68.868 0.095 0.000 0.997 41 T HN 0.396 nan 8.240 nan 0.000 0.443 42 G N 1.578 110.522 108.800 0.239 0.000 2.533 42 G HA2 0.760 4.720 3.960 -0.000 0.000 0.304 42 G HA3 0.760 4.720 3.960 -0.000 0.000 0.304 42 G C -1.451 173.566 174.900 0.195 0.000 1.263 42 G CA -0.737 44.528 45.100 0.276 0.000 0.964 42 G HN 0.692 nan 8.290 nan 0.000 0.479 43 M N 1.555 121.272 119.600 0.195 0.000 2.386 43 M HA 0.515 4.995 4.480 -0.000 0.000 0.293 43 M C -0.286 176.142 176.300 0.214 0.000 1.120 43 M CA -0.640 54.758 55.300 0.165 0.000 0.909 43 M CB 2.427 35.088 32.600 0.103 0.000 1.661 43 M HN 0.705 nan 8.290 nan 0.000 0.452 44 T N 2.752 117.403 114.554 0.162 0.000 2.888 44 T HA 0.795 5.145 4.350 -0.000 0.000 0.284 44 T C -0.442 174.342 174.700 0.140 0.000 1.017 44 T CA -0.815 61.380 62.100 0.158 0.000 1.022 44 T CB 1.180 70.110 68.868 0.104 0.000 1.013 44 T HN 0.666 nan 8.240 nan 0.000 0.465 45 I N -0.221 120.442 120.570 0.156 0.000 2.569 45 I HA 0.929 5.099 4.170 -0.000 0.000 0.296 45 I C -0.512 175.660 176.117 0.092 0.000 1.028 45 I CA -1.446 59.922 61.300 0.114 0.000 1.082 45 I CB 1.753 39.830 38.000 0.128 0.000 1.264 45 I HN 0.972 nan 8.210 nan 0.000 0.429 46 A N 3.641 126.503 122.820 0.070 0.000 2.556 46 A HA 1.030 5.350 4.320 -0.000 0.000 0.294 46 A C 0.032 177.649 177.584 0.055 0.000 1.091 46 A CA -0.155 51.920 52.037 0.064 0.000 0.704 46 A CB 1.164 20.203 19.000 0.065 0.000 1.300 46 A HN 2.023 nan 8.150 nan 0.000 0.406 47 G N -0.904 107.928 108.800 0.052 0.000 2.416 47 G HA2 0.305 4.265 3.960 -0.000 0.000 0.203 47 G HA3 0.305 4.265 3.960 -0.000 0.000 0.203 47 G C -0.632 174.293 174.900 0.043 0.000 1.227 47 G CA -0.204 44.924 45.100 0.047 0.000 1.041 47 G HN 1.967 nan 8.290 nan 0.000 0.546 48 L N 1.019 122.267 121.223 0.040 0.000 2.477 48 L HA 0.437 4.777 4.340 -0.000 0.000 0.272 48 L C 1.878 178.766 176.870 0.029 0.000 1.157 48 L CA 0.587 55.447 54.840 0.034 0.000 0.889 48 L CB 1.196 43.274 42.059 0.032 0.000 1.158 48 L HN 0.696 nan 8.230 nan 0.000 0.473 49 V N 5.327 125.256 119.914 0.024 0.000 2.287 49 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 49 V C 2.191 178.284 176.094 -0.002 0.000 1.053 49 V CA 2.218 64.528 62.300 0.017 0.000 1.027 49 V CB -1.403 30.430 31.823 0.018 0.000 0.646 49 V HN 1.069 nan 8.190 nan 0.000 0.447 50 G N -0.197 108.602 108.800 -0.002 0.000 2.491 50 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.218 50 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.218 50 G C 1.253 176.144 174.900 -0.014 0.000 1.180 50 G CA 1.280 46.371 45.100 -0.014 0.000 0.774 50 G HN 0.506 nan 8.290 nan 0.000 0.562 51 D N 0.905 121.322 120.400 0.027 0.000 2.104 51 D HA -0.044 4.596 4.640 -0.000 0.000 0.194 51 D C 2.854 179.158 176.300 0.006 0.000 0.994 51 D CA 1.347 55.410 54.000 0.104 0.000 0.830 51 D CB -0.614 40.291 40.800 0.176 0.000 0.959 51 D HN 0.307 nan 8.370 nan 0.000 0.452 52 A N 0.812 123.617 122.820 -0.025 0.000 1.883 52 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 52 A C 2.139 179.616 177.584 -0.178 0.000 1.186 52 A CA 1.700 53.686 52.037 -0.084 0.000 0.624 52 A CB -0.706 18.281 19.000 -0.022 0.000 0.822 52 A HN 0.245 nan 8.150 nan 0.000 0.444 53 Q N -0.598 119.109 119.800 -0.154 0.000 2.084 53 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 53 Q C 2.186 178.017 176.000 -0.282 0.000 0.978 53 Q CA 1.561 57.231 55.803 -0.221 0.000 0.844 53 Q CB -0.395 28.265 28.738 -0.130 0.000 0.898 53 Q HN 0.488 nan 8.270 nan 0.000 0.426 54 V N 1.402 121.154 119.914 -0.269 0.000 2.287 54 V HA -0.286 3.833 4.120 -0.000 0.000 0.248 54 V C 2.247 177.948 176.094 -0.656 0.000 1.053 54 V CA 1.664 63.702 62.300 -0.437 0.000 1.027 54 V CB -0.552 31.042 31.823 -0.382 0.000 0.646 54 V HN 0.369 nan 8.190 nan 0.000 0.447 55 L N -0.588 120.312 121.223 -0.538 0.000 2.079 55 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 55 L C 2.476 179.145 176.870 -0.336 0.000 1.081 55 L CA 1.172 55.717 54.840 -0.491 0.000 0.752 55 L CB -0.634 41.153 42.059 -0.453 0.000 0.896 55 L HN 0.222 nan 8.230 nan 0.000 0.433 56 V N -0.103 119.588 119.914 -0.372 0.000 2.287 56 V HA -0.311 3.808 4.120 -0.000 0.000 0.248 56 V C 2.634 178.557 176.094 -0.284 0.000 1.053 56 V CA 1.847 63.901 62.300 -0.411 0.000 1.027 56 V CB -0.607 30.730 31.823 -0.809 0.000 0.646 56 V HN 0.438 nan 8.190 nan 0.000 0.447 57 R N -1.247 119.097 120.500 -0.260 0.000 2.073 57 R HA -0.152 4.188 4.340 -0.000 0.000 0.234 57 R C 2.356 178.680 176.300 0.040 0.000 1.134 57 R CA 1.970 57.999 56.100 -0.118 0.000 0.952 57 R CB -0.563 29.677 30.300 -0.101 0.000 0.850 57 R HN 0.578 nan 8.270 nan 0.000 0.433 58 Y N 0.099 120.325 120.300 -0.123 0.000 2.128 58 Y HA -0.272 4.278 4.550 -0.000 0.000 0.284 58 Y C 2.655 178.492 175.900 -0.105 0.000 1.154 58 Y CA 0.299 58.337 58.100 -0.102 0.000 1.149 58 Y CB -0.096 38.295 38.460 -0.116 0.000 0.976 58 Y HN 0.030 nan 8.280 nan 0.000 0.505 59 M N 0.410 120.034 119.600 0.040 0.000 2.117 59 M HA -0.197 4.283 4.480 -0.000 0.000 0.262 59 M C 1.909 178.189 176.300 -0.033 0.000 1.065 59 M CA 1.514 56.798 55.300 -0.026 0.000 1.114 59 M CB -1.027 31.531 32.600 -0.071 0.000 1.361 59 M HN 0.170 nan 8.290 nan 0.000 0.408 60 K N 0.104 120.477 120.400 -0.045 0.000 2.020 60 K HA -0.145 4.175 4.320 -0.000 0.000 0.212 60 K C 2.112 178.703 176.600 -0.016 0.000 1.050 60 K CA 1.767 58.030 56.287 -0.040 0.000 0.929 60 K CB -0.325 32.144 32.500 -0.052 0.000 0.714 60 K HN 0.319 nan 8.250 nan 0.000 0.443 61 A N 1.444 124.266 122.820 0.002 0.000 1.858 61 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 61 A C 2.125 179.710 177.584 0.002 0.000 1.190 61 A CA 1.503 53.544 52.037 0.005 0.000 0.617 61 A CB -0.423 18.585 19.000 0.014 0.000 0.827 61 A HN 0.191 nan 8.150 nan 0.000 0.443 62 E N 0.041 120.240 120.200 -0.002 0.000 2.153 62 E HA -0.094 4.256 4.350 -0.000 0.000 0.194 62 E C 1.967 178.586 176.600 0.031 0.000 0.988 62 E CA 0.855 57.255 56.400 0.000 0.000 0.811 62 E CB -0.234 29.451 29.700 -0.024 0.000 0.746 62 E HN 0.651 nan 8.360 nan 0.000 0.466 63 L N -0.099 121.129 121.223 0.008 0.000 2.162 63 L HA -0.024 4.316 4.340 -0.000 0.000 0.205 63 L C 2.549 179.457 176.870 0.063 0.000 1.086 63 L CA 0.757 55.608 54.840 0.019 0.000 0.778 63 L CB -0.364 41.678 42.059 -0.029 0.000 0.928 63 L HN 0.138 nan 8.230 nan 0.000 0.446 64 E N 0.731 120.951 120.200 0.032 0.000 2.058 64 E HA -0.279 4.071 4.350 -0.000 0.000 0.194 64 E C 2.221 178.850 176.600 0.047 0.000 0.997 64 E CA 1.234 57.652 56.400 0.030 0.000 0.801 64 E CB 0.039 29.743 29.700 0.007 0.000 0.746 64 E HN 0.213 nan 8.360 nan 0.000 0.450 65 L N 0.346 121.597 121.223 0.047 0.000 1.989 65 L HA -0.204 4.136 4.340 -0.000 0.000 0.211 65 L C 2.224 179.132 176.870 0.065 0.000 1.071 65 L CA 2.001 56.865 54.840 0.039 0.000 0.749 65 L CB -1.062 41.013 42.059 0.027 0.000 0.890 65 L HN 0.291 nan 8.230 nan 0.000 0.431 66 Y N 0.360 120.647 120.300 -0.021 0.000 2.151 66 Y HA -0.331 4.219 4.550 -0.000 0.000 0.284 66 Y C 2.946 178.841 175.900 -0.008 0.000 1.166 66 Y CA 2.439 60.529 58.100 -0.016 0.000 1.163 66 Y CB -0.209 38.240 38.460 -0.018 0.000 0.974 66 Y HN 0.238 nan 8.280 nan 0.000 0.511 67 R N -0.007 120.616 120.500 0.205 0.000 2.092 67 R HA -0.145 4.195 4.340 -0.000 0.000 0.231 67 R C 2.106 178.423 176.300 0.028 0.000 1.119 67 R CA 1.735 57.913 56.100 0.129 0.000 0.970 67 R CB -0.387 29.981 30.300 0.114 0.000 0.864 67 R HN 0.456 nan 8.270 nan 0.000 0.440 68 L N 0.244 121.473 121.223 0.010 0.000 2.056 68 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 68 L C 2.540 179.381 176.870 -0.049 0.000 1.078 68 L CA 1.405 56.237 54.840 -0.013 0.000 0.749 68 L CB -0.409 41.645 42.059 -0.009 0.000 0.901 68 L HN 0.294 nan 8.230 nan 0.000 0.433 69 Q N -0.402 119.346 119.800 -0.087 0.000 2.123 69 Q HA -0.145 4.195 4.340 -0.000 0.000 0.199 69 Q C 2.162 178.060 176.000 -0.171 0.000 0.966 69 Q CA 1.192 56.916 55.803 -0.130 0.000 0.845 69 Q CB 0.109 28.745 28.738 -0.169 0.000 0.907 69 Q HN 0.264 nan 8.270 nan 0.000 0.439 70 R N -0.333 120.029 120.500 -0.230 0.000 2.254 70 R HA 0.173 4.513 4.340 -0.000 0.000 0.193 70 R C 0.155 176.403 176.300 -0.086 0.000 0.929 70 R CA 0.217 56.184 56.100 -0.221 0.000 1.038 70 R CB 0.413 30.479 30.300 -0.390 0.000 1.009 70 R HN 0.097 nan 8.270 nan 0.000 0.512 71 R N -1.293 119.180 120.500 -0.045 0.000 4.000 71 R HA -0.147 4.193 4.340 -0.000 0.000 0.362 71 R C -0.446 175.875 176.300 0.035 0.000 1.183 71 R CA 1.014 57.114 56.100 0.001 0.000 1.011 71 R CB -2.723 27.574 30.300 -0.005 0.000 1.501 71 R HN 0.233 nan 8.270 nan 0.000 0.553 72 V N -2.917 117.032 119.914 0.058 0.000 3.040 72 V HA 0.553 4.673 4.120 -0.000 0.000 0.312 72 V C -0.043 176.160 176.094 0.181 0.000 1.115 72 V CA -1.263 61.102 62.300 0.109 0.000 0.998 72 V CB 2.278 34.161 31.823 0.101 0.000 1.042 72 V HN 0.174 nan 8.190 nan 0.000 0.433 73 N N 2.488 121.297 118.700 0.182 0.000 2.508 73 N HA 0.367 5.107 4.740 -0.000 0.000 0.264 73 N C -0.064 175.548 175.510 0.170 0.000 1.216 73 N CA -0.223 52.941 53.050 0.189 0.000 0.943 73 N CB 0.711 39.316 38.487 0.197 0.000 1.113 73 N HN 0.925 nan 8.380 nan 0.000 0.447 74 M N 2.644 122.273 119.600 0.048 0.000 2.260 74 M HA 0.091 4.571 4.480 -0.000 0.000 0.348 74 M C -2.163 174.074 176.300 -0.104 0.000 1.342 74 M CA -0.994 54.152 55.300 -0.257 0.000 1.040 74 M CB 0.497 32.740 32.600 -0.595 0.000 1.810 74 M HN 0.318 nan 8.290 nan 0.000 0.453 75 P HA -0.072 nan 4.420 nan 0.000 0.266 75 P C 0.558 177.794 177.300 -0.107 0.000 1.193 75 P CA -0.192 62.877 63.100 -0.052 0.000 0.770 75 P CB 0.336 32.002 31.700 -0.055 0.000 0.836 76 I N 2.137 122.681 120.570 -0.043 0.000 2.226 76 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 76 I C 2.025 177.955 176.117 -0.312 0.000 1.100 76 I CA 1.710 62.978 61.300 -0.053 0.000 1.374 76 I CB -1.320 36.784 38.000 0.174 0.000 1.057 76 I HN 0.561 nan 8.210 nan 0.000 0.413 77 E N 1.019 120.995 120.200 -0.373 0.000 2.209 77 E HA -0.192 4.158 4.350 -0.000 0.000 0.196 77 E C 2.260 178.575 176.600 -0.474 0.000 0.993 77 E CA 1.242 57.267 56.400 -0.626 0.000 0.819 77 E CB 0.112 29.658 29.700 -0.256 0.000 0.745 77 E HN 0.462 nan 8.360 nan 0.000 0.477 78 A N 0.187 122.821 122.820 -0.311 0.000 1.930 78 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 78 A C 2.337 179.743 177.584 -0.298 0.000 1.175 78 A CA 1.144 53.020 52.037 -0.268 0.000 0.627 78 A CB -0.438 18.411 19.000 -0.252 0.000 0.815 78 A HN 0.206 nan 8.150 nan 0.000 0.443 79 V N -0.027 119.702 119.914 -0.309 0.000 2.295 79 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 79 V C 3.054 178.984 176.094 -0.274 0.000 1.049 79 V CA 1.979 64.124 62.300 -0.259 0.000 1.024 79 V CB -1.273 30.434 31.823 -0.193 0.000 0.648 79 V HN 0.599 nan 8.190 nan 0.000 0.447 80 A N -0.197 122.369 122.820 -0.424 0.000 1.902 80 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 80 A C 2.391 179.791 177.584 -0.308 0.000 1.181 80 A CA 2.460 54.228 52.037 -0.448 0.000 0.623 80 A CB -0.959 17.445 19.000 -0.993 0.000 0.818 80 A HN 0.512 nan 8.150 nan 0.000 0.443 81 T N 0.062 114.432 114.554 -0.306 0.000 2.821 81 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 81 T C 1.815 176.434 174.700 -0.135 0.000 1.046 81 T CA 1.395 63.383 62.100 -0.186 0.000 1.139 81 T CB -0.333 68.437 68.868 -0.164 0.000 0.871 81 T HN 0.306 nan 8.240 nan 0.000 0.454 82 L N 0.965 122.099 121.223 -0.149 0.000 2.017 82 L HA 0.038 4.378 4.340 -0.000 0.000 0.208 82 L C 2.175 178.991 176.870 -0.091 0.000 1.073 82 L CA 1.600 56.373 54.840 -0.111 0.000 0.745 82 L CB -0.730 41.252 42.059 -0.129 0.000 0.894 82 L HN 0.221 nan 8.230 nan 0.000 0.432 83 L N -1.385 119.773 121.223 -0.108 0.000 2.046 83 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 83 L C 2.694 179.527 176.870 -0.061 0.000 1.077 83 L CA 1.469 56.255 54.840 -0.089 0.000 0.747 83 L CB -0.712 41.289 42.059 -0.098 0.000 0.896 83 L HN 0.330 nan 8.230 nan 0.000 0.432 84 S N -0.014 115.646 115.700 -0.067 0.000 2.359 84 S HA -0.221 4.249 4.470 -0.000 0.000 0.223 84 S C 1.849 176.433 174.600 -0.027 0.000 1.039 84 S CA 1.831 60.005 58.200 -0.043 0.000 1.042 84 S CB -0.233 62.935 63.200 -0.054 0.000 0.915 84 S HN 0.458 nan 8.310 nan 0.000 0.439 85 N N 0.752 119.433 118.700 -0.032 0.000 2.120 85 N HA -0.028 4.712 4.740 -0.000 0.000 0.188 85 N C 1.823 177.337 175.510 0.006 0.000 1.024 85 N CA 1.297 54.337 53.050 -0.016 0.000 0.852 85 N CB -0.432 38.042 38.487 -0.021 0.000 1.003 85 N HN 0.479 nan 8.380 nan 0.000 0.424 86 M N -0.004 119.601 119.600 0.008 0.000 2.117 86 M HA -0.117 4.363 4.480 -0.000 0.000 0.262 86 M C 1.605 177.976 176.300 0.117 0.000 1.065 86 M CA 1.189 56.523 55.300 0.056 0.000 1.114 86 M CB -0.145 32.474 32.600 0.033 0.000 1.361 86 M HN 0.023 nan 8.290 nan 0.000 0.408 87 L N 0.219 121.493 121.223 0.084 0.000 2.072 87 L HA -0.115 4.225 4.340 -0.000 0.000 0.205 87 L C 2.183 179.095 176.870 0.071 0.000 1.079 87 L CA 1.578 56.502 54.840 0.140 0.000 0.752 87 L CB -1.274 40.832 42.059 0.078 0.000 0.906 87 L HN 0.414 nan 8.230 nan 0.000 0.436 88 N N -0.384 118.329 118.700 0.020 0.000 2.188 88 N HA -0.216 4.524 4.740 -0.000 0.000 0.184 88 N C 1.833 177.329 175.510 -0.023 0.000 1.018 88 N CA 0.936 53.972 53.050 -0.022 0.000 0.858 88 N CB 0.178 38.650 38.487 -0.026 0.000 0.989 88 N HN 0.421 nan 8.380 nan 0.000 0.426 89 Q N 0.058 119.866 119.800 0.013 0.000 2.152 89 Q HA -0.120 4.220 4.340 -0.000 0.000 0.206 89 Q C 1.295 177.306 176.000 0.017 0.000 0.985 89 Q CA 1.525 57.340 55.803 0.021 0.000 0.863 89 Q CB 0.164 28.926 28.738 0.040 0.000 0.904 89 Q HN 0.390 nan 8.270 nan 0.000 0.422 90 V N -1.720 118.207 119.914 0.021 0.000 2.933 90 V HA 0.169 4.289 4.120 -0.000 0.000 0.374 90 V C 1.068 177.127 176.094 -0.058 0.000 1.321 90 V CA -0.134 62.159 62.300 -0.011 0.000 1.290 90 V CB -0.052 31.748 31.823 -0.039 0.000 1.346 90 V HN 0.246 nan 8.190 nan 0.000 0.560 91 K N -0.031 120.291 120.400 -0.129 0.000 2.147 91 K HA -0.158 4.162 4.320 -0.000 0.000 0.205 91 K C 1.440 177.869 176.600 -0.285 0.000 1.049 91 K CA 1.943 58.080 56.287 -0.251 0.000 0.936 91 K CB -0.538 31.719 32.500 -0.405 0.000 0.722 91 K HN 0.566 nan 8.250 nan 0.000 0.446 92 Y N 0.322 120.616 120.300 -0.010 0.000 2.546 92 Y HA 0.205 4.755 4.550 -0.000 0.000 0.287 92 Y C 1.053 176.936 175.900 -0.029 0.000 1.158 92 Y CA 0.005 58.096 58.100 -0.015 0.000 1.307 92 Y CB 0.404 38.857 38.460 -0.011 0.000 1.036 92 Y HN -0.033 nan 8.280 nan 0.000 0.532 93 M N 1.470 121.098 119.600 0.046 0.000 3.053 93 M HA 0.242 4.722 4.480 -0.000 0.000 0.293 93 M C -2.716 173.518 176.300 -0.110 0.000 1.470 93 M CA -1.612 53.675 55.300 -0.021 0.000 0.582 93 M CB 1.150 33.734 32.600 -0.027 0.000 1.435 93 M HN -0.188 nan 8.290 nan 0.000 0.451 94 P HA 0.084 nan 4.420 nan 0.000 0.274 94 P C -1.171 176.038 177.300 -0.151 0.000 1.246 94 P CA -0.036 63.008 63.100 -0.094 0.000 0.795 94 P CB 0.510 32.193 31.700 -0.028 0.000 1.006 95 Y N 0.525 120.817 120.300 -0.013 0.000 2.587 95 Y HA 0.142 4.692 4.550 -0.000 0.000 0.344 95 Y C 1.536 177.426 175.900 -0.016 0.000 1.061 95 Y CA 0.078 58.167 58.100 -0.019 0.000 1.370 95 Y CB -0.063 38.381 38.460 -0.026 0.000 1.163 95 Y HN 0.115 nan 8.280 nan 0.000 0.527 96 M N 6.109 125.772 119.600 0.105 0.000 3.436 96 M HA 0.234 4.714 4.480 -0.000 0.000 0.240 96 M C -0.821 175.520 176.300 0.069 0.000 1.469 96 M CA -0.191 55.148 55.300 0.066 0.000 1.622 96 M CB -0.480 32.143 32.600 0.038 0.000 1.098 96 M HN 0.462 nan 8.290 nan 0.000 0.568 97 V N -1.037 118.922 119.914 0.075 0.000 3.130 97 V HA 0.602 4.722 4.120 -0.000 0.000 0.310 97 V C -1.129 174.994 176.094 0.048 0.000 1.158 97 V CA -0.947 61.387 62.300 0.056 0.000 1.029 97 V CB 2.325 34.174 31.823 0.044 0.000 1.057 97 V HN 0.500 nan 8.190 nan 0.000 0.436 98 Q N 1.952 121.779 119.800 0.046 0.000 2.330 98 Q HA 0.724 5.064 4.340 -0.000 0.000 0.269 98 Q C -1.527 174.502 176.000 0.049 0.000 1.022 98 Q CA -0.542 55.290 55.803 0.049 0.000 0.796 98 Q CB 2.478 31.251 28.738 0.058 0.000 1.271 98 Q HN 0.751 nan 8.270 nan 0.000 0.450 99 L N 3.249 124.500 121.223 0.046 0.000 2.346 99 L HA 0.588 4.928 4.340 -0.000 0.000 0.276 99 L C -0.722 176.191 176.870 0.073 0.000 1.006 99 L CA -0.782 54.086 54.840 0.047 0.000 0.817 99 L CB 1.408 43.476 42.059 0.015 0.000 1.272 99 L HN 0.388 nan 8.230 nan 0.000 0.421 100 L N 3.403 124.677 121.223 0.086 0.000 2.322 100 L HA 0.599 4.939 4.340 -0.000 0.000 0.281 100 L C -0.749 176.191 176.870 0.118 0.000 1.014 100 L CA -0.809 54.095 54.840 0.107 0.000 0.815 100 L CB 2.234 44.352 42.059 0.098 0.000 1.247 100 L HN 0.280 nan 8.230 nan 0.000 0.421 101 V N 2.209 122.213 119.914 0.151 0.000 2.444 101 V HA 0.702 4.822 4.120 -0.000 0.000 0.294 101 V C 0.293 176.517 176.094 0.216 0.000 1.022 101 V CA -0.404 61.988 62.300 0.154 0.000 0.850 101 V CB 1.648 33.535 31.823 0.106 0.000 0.992 101 V HN 0.885 nan 8.190 nan 0.000 0.426 102 G N 2.376 111.292 108.800 0.194 0.000 2.524 102 G HA2 0.862 4.822 3.960 -0.000 0.000 0.310 102 G HA3 0.862 4.822 3.960 -0.000 0.000 0.310 102 G C -0.402 174.628 174.900 0.216 0.000 1.279 102 G CA -0.201 45.023 45.100 0.207 0.000 0.974 102 G HN 1.166 nan 8.290 nan 0.000 0.484 103 G N -0.361 108.577 108.800 0.229 0.000 2.441 103 G HA2 0.470 4.430 3.960 -0.000 0.000 0.294 103 G HA3 0.470 4.430 3.960 -0.000 0.000 0.294 103 G C -1.711 173.314 174.900 0.208 0.000 1.393 103 G CA -0.757 44.481 45.100 0.230 0.000 0.796 103 G HN 0.618 nan 8.290 nan 0.000 0.494 104 I N 1.814 122.499 120.570 0.192 0.000 2.406 104 I HA 0.394 4.563 4.170 -0.000 0.000 0.290 104 I C -0.229 175.930 176.117 0.069 0.000 0.999 104 I CA -0.551 60.801 61.300 0.088 0.000 1.124 104 I CB 1.263 39.255 38.000 -0.013 0.000 1.289 104 I HN 0.833 nan 8.210 nan 0.000 0.441 105 D N 3.125 123.586 120.400 0.103 0.000 3.305 105 D HA 0.048 4.688 4.640 -0.000 0.000 0.221 105 D C 1.414 177.720 176.300 0.009 0.000 1.187 105 D CA 0.422 54.458 54.000 0.061 0.000 1.276 105 D CB -0.420 40.457 40.800 0.128 0.000 0.924 105 D HN 0.455 nan 8.370 nan 0.000 0.189 106 T N -2.513 112.075 114.554 0.057 0.000 3.072 106 T HA 0.453 4.803 4.350 -0.000 0.000 0.266 106 T C 0.695 175.394 174.700 -0.002 0.000 1.127 106 T CA 0.422 62.536 62.100 0.023 0.000 1.107 106 T CB -0.363 68.531 68.868 0.044 0.000 0.910 106 T HN 0.611 nan 8.240 nan 0.000 0.513 107 A N 1.092 123.904 122.820 -0.013 0.000 2.602 107 A HA 0.768 5.088 4.320 -0.000 0.000 0.290 107 A C -3.212 174.185 177.584 -0.312 0.000 1.114 107 A CA -2.022 49.920 52.037 -0.158 0.000 0.683 107 A CB 0.928 19.812 19.000 -0.194 0.000 1.281 107 A HN 0.117 nan 8.150 nan 0.000 0.416 108 P HA 0.528 nan 4.420 nan 0.000 0.277 108 P C -1.164 175.825 177.300 -0.519 0.000 1.240 108 P CA 0.244 63.193 63.100 -0.252 0.000 0.798 108 P CB 0.517 32.147 31.700 -0.116 0.000 0.979 109 H N -0.587 118.520 119.070 0.062 0.000 2.974 109 H HA 0.446 5.002 4.556 -0.000 0.000 0.366 109 H C -1.205 174.149 175.328 0.044 0.000 1.155 109 H CA -0.642 55.426 56.048 0.033 0.000 1.186 109 H CB 1.868 31.736 29.762 0.177 0.000 1.799 109 H HN 0.071 nan 8.280 nan 0.000 0.541 110 V N 3.533 123.468 119.914 0.034 0.000 2.577 110 V HA 0.361 4.481 4.120 -0.000 0.000 0.303 110 V C -0.923 175.090 176.094 -0.134 0.000 1.042 110 V CA -0.562 61.763 62.300 0.040 0.000 0.872 110 V CB 1.597 33.429 31.823 0.015 0.000 0.998 110 V HN 0.484 nan 8.190 nan 0.000 0.423 111 F N 2.119 122.102 119.950 0.055 0.000 2.532 111 F HA 0.646 5.173 4.527 -0.000 0.000 0.321 111 F C 0.417 176.235 175.800 0.030 0.000 1.089 111 F CA -0.435 57.583 58.000 0.030 0.000 0.926 111 F CB 2.346 41.351 39.000 0.009 0.000 1.168 111 F HN 0.388 nan 8.300 nan 0.000 0.459 112 S N 3.501 119.321 115.700 0.201 0.000 2.498 112 S HA 0.776 5.246 4.470 -0.000 0.000 0.317 112 S C -1.007 173.667 174.600 0.123 0.000 1.090 112 S CA -0.391 57.890 58.200 0.135 0.000 1.089 112 S CB 0.109 63.368 63.200 0.098 0.000 0.997 112 S HN 0.417 nan 8.310 nan 0.000 0.470 113 I N 4.514 125.140 120.570 0.093 0.000 2.474 113 I HA 0.439 4.609 4.170 -0.000 0.000 0.294 113 I C -0.130 176.013 176.117 0.043 0.000 1.005 113 I CA -0.629 60.706 61.300 0.059 0.000 1.113 113 I CB 2.005 40.023 38.000 0.030 0.000 1.289 113 I HN 0.654 nan 8.210 nan 0.000 0.436 114 D N 4.455 124.875 120.400 0.034 0.000 2.487 114 D HA 0.517 5.157 4.640 -0.000 0.000 0.262 114 D C 0.820 177.136 176.300 0.026 0.000 1.130 114 D CA -0.722 53.295 54.000 0.029 0.000 1.038 114 D CB 0.984 41.798 40.800 0.023 0.000 1.142 114 D HN 0.476 nan 8.370 nan 0.000 0.575 115 A N -0.644 122.193 122.820 0.028 0.000 2.172 115 A HA 0.263 4.583 4.320 -0.000 0.000 0.216 115 A C 1.755 179.350 177.584 0.019 0.000 1.154 115 A CA 1.328 53.388 52.037 0.039 0.000 0.701 115 A CB -0.904 18.118 19.000 0.038 0.000 0.789 115 A HN 0.651 nan 8.150 nan 0.000 0.465 116 A N -1.980 120.836 122.820 -0.006 0.000 2.387 116 A HA 0.465 4.785 4.320 -0.000 0.000 0.234 116 A C 1.574 179.143 177.584 -0.026 0.000 1.253 116 A CA 0.941 52.955 52.037 -0.039 0.000 0.894 116 A CB -0.642 18.321 19.000 -0.060 0.000 0.963 116 A HN 1.719 nan 8.150 nan 0.000 0.508 117 G N -1.271 107.528 108.800 -0.003 0.000 2.157 117 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.248 117 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.248 117 G C 0.684 175.582 174.900 -0.003 0.000 0.979 117 G CA 0.121 45.218 45.100 -0.004 0.000 0.650 117 G HN 1.439 nan 8.290 nan 0.000 0.529 118 G N 0.055 108.856 108.800 0.002 0.000 2.354 118 G HA2 0.526 4.486 3.960 -0.000 0.000 0.266 118 G HA3 0.526 4.486 3.960 -0.000 0.000 0.266 118 G C 0.104 175.022 174.900 0.031 0.000 1.242 118 G CA 1.028 46.135 45.100 0.012 0.000 0.923 118 G HN 1.233 nan 8.290 nan 0.000 0.476 119 S N 1.512 117.241 115.700 0.047 0.000 2.519 119 S HA 0.634 5.104 4.470 -0.000 0.000 0.309 119 S C -0.584 174.105 174.600 0.149 0.000 1.100 119 S CA -0.612 57.648 58.200 0.100 0.000 1.059 119 S CB 1.325 64.566 63.200 0.068 0.000 1.008 119 S HN 0.524 nan 8.310 nan 0.000 0.478 120 V N 4.654 124.666 119.914 0.163 0.000 2.588 120 V HA 0.509 4.628 4.120 -0.000 0.000 0.304 120 V C 0.049 176.151 176.094 0.014 0.000 1.042 120 V CA -0.892 61.466 62.300 0.097 0.000 0.877 120 V CB 1.727 33.565 31.823 0.024 0.000 0.996 120 V HN 0.937 nan 8.190 nan 0.000 0.425 121 E N 2.759 122.856 120.200 -0.172 0.000 2.349 121 E HA 0.445 4.794 4.350 -0.000 0.000 0.265 121 E C -1.248 175.167 176.600 -0.308 0.000 1.064 121 E CA -0.259 55.791 56.400 -0.583 0.000 0.886 121 E CB 1.213 30.412 29.700 -0.835 0.000 1.036 121 E HN 0.778 nan 8.360 nan 0.000 0.413 122 D N 1.612 121.829 120.400 -0.305 0.000 2.648 122 D HA 0.073 4.713 4.640 -0.000 0.000 0.244 122 D C 0.717 176.886 176.300 -0.218 0.000 1.244 122 D CA -0.479 53.383 54.000 -0.229 0.000 0.772 122 D CB 1.076 41.757 40.800 -0.197 0.000 1.379 122 D HN 0.525 nan 8.370 nan 0.000 0.428 123 I N -0.631 119.788 120.570 -0.251 0.000 2.546 123 I HA 0.086 4.256 4.170 -0.000 0.000 0.255 123 I C 0.158 176.175 176.117 -0.167 0.000 1.163 123 I CA 0.750 61.942 61.300 -0.180 0.000 1.457 123 I CB -0.212 37.709 38.000 -0.132 0.000 1.092 123 I HN 0.295 nan 8.210 nan 0.000 0.434 124 Y N -0.030 120.122 120.300 -0.247 0.000 2.638 124 Y HA 0.876 5.426 4.550 -0.000 0.000 0.335 124 Y C -0.986 174.817 175.900 -0.161 0.000 1.155 124 Y CA -1.526 56.419 58.100 -0.257 0.000 1.046 124 Y CB 0.702 38.890 38.460 -0.454 0.000 1.303 124 Y HN 0.070 nan 8.280 nan 0.000 0.460 125 A N 1.085 123.959 122.820 0.089 0.000 2.589 125 A HA 0.772 5.092 4.320 -0.000 0.000 0.296 125 A C -1.499 176.046 177.584 -0.066 0.000 1.062 125 A CA -0.239 51.836 52.037 0.062 0.000 0.686 125 A CB 1.593 20.642 19.000 0.080 0.000 1.282 125 A HN 1.161 nan 8.150 nan 0.000 0.404 126 S N -0.420 115.223 115.700 -0.095 0.000 2.569 126 S HA 0.913 5.383 4.470 -0.000 0.000 0.280 126 S C -0.406 174.274 174.600 0.133 0.000 1.111 126 S CA 0.354 58.509 58.200 -0.075 0.000 0.887 126 S CB 1.683 64.702 63.200 -0.302 0.000 1.095 126 S HN 2.014 nan 8.310 nan 0.000 0.476 127 T N -0.136 114.476 114.554 0.096 0.000 2.883 127 T HA 0.892 5.242 4.350 -0.000 0.000 0.296 127 T C 0.278 175.034 174.700 0.094 0.000 1.117 127 T CA 0.022 62.188 62.100 0.111 0.000 1.006 127 T CB 0.801 69.724 68.868 0.092 0.000 1.191 127 T HN 2.010 nan 8.240 nan 0.000 0.508 128 G N 0.795 109.648 108.800 0.089 0.000 2.712 128 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.683 128 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.683 128 G C 0.729 175.684 174.900 0.092 0.000 1.320 128 G CA 0.421 45.571 45.100 0.083 0.000 0.847 128 G HN 1.971 nan 8.290 nan 0.000 0.553 129 S N -0.999 114.757 115.700 0.093 0.000 2.400 129 S HA 0.027 4.497 4.470 -0.000 0.000 0.232 129 S C 2.353 177.051 174.600 0.163 0.000 1.025 129 S CA 2.069 60.333 58.200 0.107 0.000 0.993 129 S CB -0.266 63.000 63.200 0.109 0.000 0.808 129 S HN 2.169 nan 8.310 nan 0.000 0.478 130 G N 1.273 110.189 108.800 0.194 0.000 2.985 130 G HA2 0.103 4.063 3.960 -0.000 0.000 0.209 130 G HA3 0.103 4.063 3.960 -0.000 0.000 0.209 130 G C 1.450 176.511 174.900 0.270 0.000 1.165 130 G CA 0.494 45.792 45.100 0.330 0.000 0.776 130 G HN 0.699 nan 8.290 nan 0.000 0.541 131 S N 1.547 117.340 115.700 0.155 0.000 2.399 131 S HA -0.038 4.432 4.470 -0.000 0.000 0.231 131 S C 0.054 174.769 174.600 0.192 0.000 1.022 131 S CA 1.009 59.309 58.200 0.166 0.000 0.983 131 S CB -0.937 62.392 63.200 0.214 0.000 0.803 131 S HN 0.267 nan 8.310 nan 0.000 0.480 132 P HA 0.033 nan 4.420 nan 0.000 0.218 132 P C 0.827 178.038 177.300 -0.147 0.000 1.149 132 P CA 0.848 63.871 63.100 -0.128 0.000 0.817 132 P CB -0.215 31.236 31.700 -0.414 0.000 0.785 133 F N -1.180 118.826 119.950 0.094 0.000 2.206 133 F HA -0.108 4.419 4.527 -0.000 0.000 0.298 133 F C 2.337 178.160 175.800 0.040 0.000 1.090 133 F CA 0.876 58.910 58.000 0.057 0.000 1.323 133 F CB -1.703 37.318 39.000 0.034 0.000 1.028 133 F HN -0.277 nan 8.300 nan 0.000 0.492 134 V N -1.029 118.993 119.914 0.179 0.000 2.343 134 V HA -0.318 3.802 4.120 -0.000 0.000 0.247 134 V C 2.081 178.146 176.094 -0.049 0.000 1.051 134 V CA 1.757 64.067 62.300 0.017 0.000 1.036 134 V CB -0.862 30.915 31.823 -0.077 0.000 0.654 134 V HN 0.266 nan 8.190 nan 0.000 0.451 135 Y N 1.333 121.640 120.300 0.011 0.000 2.256 135 Y HA -0.139 4.411 4.550 -0.000 0.000 0.288 135 Y C 2.463 178.370 175.900 0.011 0.000 1.155 135 Y CA 1.550 59.661 58.100 0.019 0.000 1.203 135 Y CB -1.016 37.463 38.460 0.031 0.000 0.980 135 Y HN 0.272 nan 8.280 nan 0.000 0.530 136 G N -0.595 108.298 108.800 0.154 0.000 2.433 136 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 136 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 136 G C 1.826 176.765 174.900 0.065 0.000 1.186 136 G CA 1.483 46.646 45.100 0.105 0.000 0.779 136 G HN 0.264 nan 8.290 nan 0.000 0.543 137 V N 1.132 121.071 119.914 0.042 0.000 2.287 137 V HA -0.173 3.947 4.120 -0.000 0.000 0.248 137 V C 2.954 179.022 176.094 -0.044 0.000 1.053 137 V CA 1.706 64.007 62.300 0.003 0.000 1.027 137 V CB -0.552 31.266 31.823 -0.009 0.000 0.646 137 V HN 0.342 nan 8.190 nan 0.000 0.447 138 L N -0.621 120.521 121.223 -0.134 0.000 2.046 138 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 138 L C 2.763 179.556 176.870 -0.127 0.000 1.077 138 L CA 1.379 56.040 54.840 -0.298 0.000 0.747 138 L CB -0.737 40.830 42.059 -0.821 0.000 0.896 138 L HN 0.318 nan 8.230 nan 0.000 0.432 139 E N -0.262 119.954 120.200 0.026 0.000 2.085 139 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 139 E C 2.377 179.039 176.600 0.104 0.000 0.994 139 E CA 1.695 58.181 56.400 0.143 0.000 0.801 139 E CB -0.161 29.631 29.700 0.154 0.000 0.743 139 E HN 0.318 nan 8.360 nan 0.000 0.453 140 S N -0.274 115.464 115.700 0.063 0.000 2.395 140 S HA -0.081 4.389 4.470 -0.000 0.000 0.225 140 S C 1.621 176.247 174.600 0.044 0.000 1.027 140 S CA 0.972 59.202 58.200 0.051 0.000 0.965 140 S CB 0.180 63.402 63.200 0.038 0.000 0.812 140 S HN 0.207 nan 8.310 nan 0.000 0.482 141 Q N -1.309 118.512 119.800 0.035 0.000 2.185 141 Q HA 0.228 4.568 4.340 -0.000 0.000 0.234 141 Q C -0.660 175.354 176.000 0.024 0.000 0.819 141 Q CA -0.302 55.511 55.803 0.017 0.000 0.961 141 Q CB 0.668 29.404 28.738 -0.004 0.000 1.140 141 Q HN 0.660 nan 8.270 nan 0.000 0.492 142 Y N 1.258 121.509 120.300 -0.081 0.000 2.377 142 Y HA 0.300 4.850 4.550 -0.000 0.000 0.330 142 Y C -0.483 175.415 175.900 -0.004 0.000 1.108 142 Y CA -0.011 58.041 58.100 -0.081 0.000 1.308 142 Y CB 1.118 39.466 38.460 -0.186 0.000 1.216 142 Y HN -0.218 nan 8.280 nan 0.000 0.518 143 S N 4.204 119.495 115.700 -0.681 0.000 2.500 143 S HA 0.250 4.720 4.470 -0.000 0.000 0.301 143 S C 0.603 174.659 174.600 -0.907 0.000 1.092 143 S CA -0.681 57.173 58.200 -0.577 0.000 1.030 143 S CB 1.357 64.395 63.200 -0.271 0.000 1.031 143 S HN 0.954 nan 8.310 nan 0.000 0.483 144 E N 2.412 122.325 120.200 -0.478 0.000 2.160 144 E HA -0.130 4.220 4.350 -0.000 0.000 0.195 144 E C 0.998 177.494 176.600 -0.172 0.000 0.991 144 E CA 1.202 57.476 56.400 -0.210 0.000 0.810 144 E CB 0.071 29.773 29.700 0.002 0.000 0.742 144 E HN 0.544 nan 8.360 nan 0.000 0.466 145 K N -0.120 120.180 120.400 -0.166 0.000 2.487 145 K HA 0.090 4.410 4.320 -0.000 0.000 0.192 145 K C 0.308 176.835 176.600 -0.121 0.000 1.027 145 K CA -0.104 56.117 56.287 -0.110 0.000 1.054 145 K CB 0.158 32.610 32.500 -0.080 0.000 0.824 145 K HN 0.112 nan 8.250 nan 0.000 0.510 146 M N 1.446 120.938 119.600 -0.181 0.000 2.252 146 M HA -0.038 4.442 4.480 -0.000 0.000 0.333 146 M C 0.834 177.080 176.300 -0.091 0.000 1.111 146 M CA 0.324 55.537 55.300 -0.146 0.000 1.140 146 M CB 0.665 33.149 32.600 -0.193 0.000 1.538 146 M HN 0.125 nan 8.290 nan 0.000 0.448 147 T N -0.638 113.875 114.554 -0.067 0.000 2.849 147 T HA 0.225 4.575 4.350 -0.000 0.000 0.284 147 T C 1.084 175.760 174.700 -0.039 0.000 1.004 147 T CA -1.114 60.958 62.100 -0.046 0.000 1.021 147 T CB 0.868 69.713 68.868 -0.038 0.000 1.013 147 T HN 0.431 nan 8.240 nan 0.000 0.527 148 V N 1.390 121.287 119.914 -0.029 0.000 2.332 148 V HA -0.169 3.951 4.120 -0.000 0.000 0.248 148 V C 2.564 178.642 176.094 -0.027 0.000 1.055 148 V CA 2.190 64.475 62.300 -0.024 0.000 1.038 148 V CB -0.762 31.049 31.823 -0.020 0.000 0.651 148 V HN 0.912 nan 8.190 nan 0.000 0.450 149 D N -0.406 119.977 120.400 -0.028 0.000 2.117 149 D HA -0.173 4.467 4.640 -0.000 0.000 0.197 149 D C 2.145 178.426 176.300 -0.031 0.000 0.987 149 D CA 1.390 55.373 54.000 -0.028 0.000 0.829 149 D CB -0.007 40.778 40.800 -0.025 0.000 0.961 149 D HN 0.600 nan 8.370 nan 0.000 0.460 150 E N 0.507 120.686 120.200 -0.036 0.000 2.072 150 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 150 E C 2.241 178.816 176.600 -0.041 0.000 0.985 150 E CA 0.827 57.202 56.400 -0.043 0.000 0.801 150 E CB -0.194 29.473 29.700 -0.056 0.000 0.750 150 E HN 0.224 nan 8.360 nan 0.000 0.452 151 G N 1.129 109.906 108.800 -0.037 0.000 2.446 151 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 151 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 151 G C 1.766 176.655 174.900 -0.019 0.000 1.168 151 G CA 0.929 46.017 45.100 -0.019 0.000 0.771 151 G HN 0.129 nan 8.290 nan 0.000 0.551 152 V N 1.421 121.320 119.914 -0.025 0.000 2.332 152 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 152 V C 2.591 178.667 176.094 -0.029 0.000 1.055 152 V CA 2.268 64.551 62.300 -0.029 0.000 1.038 152 V CB -0.474 31.330 31.823 -0.032 0.000 0.651 152 V HN 0.266 nan 8.190 nan 0.000 0.450 153 D N -0.266 120.117 120.400 -0.028 0.000 2.117 153 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 153 D C 1.942 178.226 176.300 -0.028 0.000 0.987 153 D CA 1.151 55.135 54.000 -0.027 0.000 0.829 153 D CB -0.353 40.431 40.800 -0.027 0.000 0.961 153 D HN 0.359 nan 8.370 nan 0.000 0.460 154 L N 0.879 122.085 121.223 -0.029 0.000 2.017 154 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 154 L C 2.361 179.209 176.870 -0.037 0.000 1.073 154 L CA 1.453 56.275 54.840 -0.030 0.000 0.745 154 L CB -0.651 41.395 42.059 -0.022 0.000 0.894 154 L HN 0.081 nan 8.230 nan 0.000 0.432 155 V N -2.625 117.268 119.914 -0.036 0.000 2.427 155 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 155 V C 2.424 178.496 176.094 -0.037 0.000 1.051 155 V CA 1.814 64.088 62.300 -0.043 0.000 1.048 155 V CB -0.961 30.839 31.823 -0.039 0.000 0.666 155 V HN 0.433 nan 8.190 nan 0.000 0.456 156 I N 0.074 120.625 120.570 -0.031 0.000 2.226 156 I HA -0.184 3.986 4.170 -0.000 0.000 0.245 156 I C 3.123 179.225 176.117 -0.026 0.000 1.100 156 I CA 1.864 63.147 61.300 -0.028 0.000 1.374 156 I CB -0.416 37.568 38.000 -0.026 0.000 1.057 156 I HN 0.226 nan 8.210 nan 0.000 0.413 157 R N 0.681 121.166 120.500 -0.026 0.000 2.073 157 R HA -0.140 4.200 4.340 -0.000 0.000 0.234 157 R C 2.470 178.758 176.300 -0.020 0.000 1.134 157 R CA 1.565 57.651 56.100 -0.023 0.000 0.952 157 R CB -0.646 29.641 30.300 -0.022 0.000 0.850 157 R HN 0.368 nan 8.270 nan 0.000 0.433 158 A N 1.535 124.338 122.820 -0.028 0.000 1.873 158 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 158 A C 2.213 179.793 177.584 -0.006 0.000 1.193 158 A CA 1.497 53.520 52.037 -0.024 0.000 0.629 158 A CB -0.616 18.346 19.000 -0.063 0.000 0.826 158 A HN 0.212 nan 8.150 nan 0.000 0.447 159 I N -0.286 120.275 120.570 -0.015 0.000 2.394 159 I HA -0.189 3.981 4.170 -0.000 0.000 0.251 159 I C 2.559 178.668 176.117 -0.014 0.000 1.136 159 I CA 1.234 62.530 61.300 -0.007 0.000 1.425 159 I CB -0.173 37.820 38.000 -0.012 0.000 1.079 159 I HN 0.227 nan 8.210 nan 0.000 0.425 160 S N 0.729 116.417 115.700 -0.021 0.000 2.383 160 S HA -0.132 4.338 4.470 -0.000 0.000 0.227 160 S C 2.263 176.836 174.600 -0.044 0.000 1.026 160 S CA 1.259 59.441 58.200 -0.030 0.000 0.981 160 S CB -0.270 62.914 63.200 -0.027 0.000 0.818 160 S HN 0.541 nan 8.310 nan 0.000 0.472 161 A N 1.719 124.518 122.820 -0.035 0.000 1.873 161 A HA 0.126 4.446 4.320 -0.000 0.000 0.215 161 A C 2.381 179.893 177.584 -0.121 0.000 1.186 161 A CA 1.675 53.680 52.037 -0.052 0.000 0.616 161 A CB -1.178 17.824 19.000 0.004 0.000 0.823 161 A HN 0.507 nan 8.150 nan 0.000 0.442 162 A N -0.114 122.680 122.820 -0.043 0.000 1.908 162 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 162 A C 2.091 179.587 177.584 -0.146 0.000 1.181 162 A CA 1.963 53.970 52.037 -0.050 0.000 0.627 162 A CB -0.484 18.591 19.000 0.126 0.000 0.818 162 A HN 0.552 nan 8.150 nan 0.000 0.445 163 K N -0.638 119.711 120.400 -0.084 0.000 2.103 163 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 163 K C 2.143 178.671 176.600 -0.121 0.000 1.048 163 K CA 1.362 57.603 56.287 -0.077 0.000 0.930 163 K CB -0.101 32.371 32.500 -0.046 0.000 0.716 163 K HN 0.418 nan 8.250 nan 0.000 0.444 164 Q N -0.012 119.695 119.800 -0.155 0.000 2.297 164 Q HA -0.045 4.294 4.340 -0.000 0.000 0.204 164 Q C 1.258 177.115 176.000 -0.238 0.000 0.962 164 Q CA 1.032 56.739 55.803 -0.161 0.000 0.879 164 Q CB 0.413 29.069 28.738 -0.135 0.000 0.947 164 Q HN 0.205 nan 8.270 nan 0.000 0.462 165 R N -0.192 120.051 120.500 -0.429 0.000 2.531 165 R HA 0.162 4.502 4.340 -0.000 0.000 0.316 165 R C -0.487 175.514 176.300 -0.498 0.000 0.955 165 R CA 0.001 55.745 56.100 -0.594 0.000 1.120 165 R CB 0.817 30.422 30.300 -1.160 0.000 1.361 165 R HN 0.042 nan 8.270 nan 0.000 0.534 166 D N 0.238 120.460 120.400 -0.296 0.000 2.549 166 D HA 0.091 4.730 4.640 -0.000 0.000 0.251 166 D C 0.853 177.143 176.300 -0.016 0.000 1.153 166 D CA -0.263 53.719 54.000 -0.030 0.000 0.861 166 D CB 1.601 42.475 40.800 0.123 0.000 1.207 166 D HN -0.061 nan 8.370 nan 0.000 0.543 167 S N 2.409 118.117 115.700 0.013 0.000 2.489 167 S HA 0.003 4.473 4.470 -0.000 0.000 0.228 167 S C 1.800 176.420 174.600 0.033 0.000 0.995 167 S CA 0.491 58.700 58.200 0.014 0.000 0.934 167 S CB 0.016 63.229 63.200 0.021 0.000 0.771 167 S HN 0.431 nan 8.310 nan 0.000 0.522 168 A N 0.888 123.738 122.820 0.050 0.000 2.206 168 A HA 0.408 4.728 4.320 -0.000 0.000 0.211 168 A C 0.988 178.602 177.584 0.050 0.000 1.158 168 A CA 0.049 52.119 52.037 0.055 0.000 0.761 168 A CB -0.199 18.841 19.000 0.067 0.000 0.801 168 A HN 0.439 nan 8.150 nan 0.000 0.473 169 S N -1.027 114.697 115.700 0.041 0.000 2.501 169 S HA 0.727 5.197 4.470 -0.000 0.000 0.301 169 S C 0.089 174.696 174.600 0.012 0.000 1.096 169 S CA 0.001 58.219 58.200 0.031 0.000 1.063 169 S CB 1.747 64.969 63.200 0.037 0.000 1.042 169 S HN 1.005 nan 8.310 nan 0.000 0.494 170 G N 0.023 108.830 108.800 0.012 0.000 2.328 170 G HA2 0.639 4.599 3.960 -0.000 0.000 0.295 170 G HA3 0.639 4.599 3.960 -0.000 0.000 0.295 170 G C -0.378 174.525 174.900 0.006 0.000 1.413 170 G CA 0.308 45.410 45.100 0.004 0.000 0.817 170 G HN 1.418 nan 8.290 nan 0.000 0.546 171 G N -1.078 107.724 108.800 0.003 0.000 2.631 171 G HA2 0.361 4.321 3.960 -0.000 0.000 0.504 171 G HA3 0.361 4.321 3.960 -0.000 0.000 0.504 171 G C -0.028 174.869 174.900 -0.005 0.000 1.306 171 G CA 0.027 45.128 45.100 0.003 0.000 0.897 171 G HN 1.516 nan 8.290 nan 0.000 0.520 172 M N 0.280 119.875 119.600 -0.007 0.000 2.249 172 M HA 0.379 4.859 4.480 -0.000 0.000 0.340 172 M C 0.958 177.247 176.300 -0.018 0.000 1.166 172 M CA -0.481 54.811 55.300 -0.013 0.000 1.115 172 M CB -0.234 32.357 32.600 -0.015 0.000 1.606 172 M HN 0.412 nan 8.290 nan 0.000 0.448 173 I N 3.160 123.718 120.570 -0.020 0.000 2.474 173 I HA 0.101 4.271 4.170 -0.000 0.000 0.287 173 I C 0.321 176.420 176.117 -0.030 0.000 1.048 173 I CA -0.035 61.251 61.300 -0.024 0.000 1.383 173 I CB 0.699 38.685 38.000 -0.023 0.000 1.412 173 I HN 0.440 nan 8.210 nan 0.000 0.531 174 D N 5.874 126.253 120.400 -0.036 0.000 2.549 174 D HA 0.454 5.094 4.640 -0.000 0.000 0.251 174 D C -1.328 174.943 176.300 -0.048 0.000 1.153 174 D CA -0.185 53.788 54.000 -0.045 0.000 0.861 174 D CB 2.140 42.907 40.800 -0.056 0.000 1.207 174 D HN 0.099 nan 8.370 nan 0.000 0.543 175 V N 1.705 121.585 119.914 -0.057 0.000 2.656 175 V HA 0.827 4.947 4.120 -0.000 0.000 0.307 175 V C -0.142 175.882 176.094 -0.117 0.000 1.051 175 V CA -0.856 61.401 62.300 -0.072 0.000 0.893 175 V CB 1.643 33.430 31.823 -0.061 0.000 0.999 175 V HN 0.688 nan 8.190 nan 0.000 0.426 176 A N 3.780 126.498 122.820 -0.170 0.000 2.371 176 A HA 0.904 5.224 4.320 -0.000 0.000 0.311 176 A C -1.007 176.404 177.584 -0.288 0.000 1.068 176 A CA -0.580 51.246 52.037 -0.353 0.000 0.744 176 A CB 1.793 20.410 19.000 -0.639 0.000 1.239 176 A HN 0.677 nan 8.150 nan 0.000 0.435 177 V N 3.049 122.797 119.914 -0.276 0.000 2.513 177 V HA 0.489 4.609 4.120 -0.000 0.000 0.299 177 V C -0.380 175.616 176.094 -0.163 0.000 1.035 177 V CA -0.262 61.942 62.300 -0.159 0.000 0.889 177 V CB 1.495 33.263 31.823 -0.093 0.000 0.988 177 V HN 0.720 nan 8.190 nan 0.000 0.440 178 I N 4.439 124.974 120.570 -0.059 0.000 2.411 178 I HA 0.515 4.685 4.170 -0.000 0.000 0.284 178 I C 0.040 176.207 176.117 0.084 0.000 1.012 178 I CA -0.180 61.146 61.300 0.043 0.000 1.119 178 I CB 1.942 40.014 38.000 0.119 0.000 1.261 178 I HN 0.761 nan 8.210 nan 0.000 0.448 179 T N 1.054 115.679 114.554 0.119 0.000 2.916 179 T HA 0.452 4.802 4.350 -0.000 0.000 0.292 179 T C 0.657 175.453 174.700 0.160 0.000 1.055 179 T CA -0.848 61.311 62.100 0.098 0.000 1.009 179 T CB 2.640 71.543 68.868 0.057 0.000 1.118 179 T HN 0.513 nan 8.240 nan 0.000 0.497 180 R N 1.067 121.589 120.500 0.037 0.000 2.083 180 R HA -0.036 4.304 4.340 -0.000 0.000 0.237 180 R C 2.313 178.674 176.300 0.101 0.000 1.137 180 R CA 1.805 57.870 56.100 -0.059 0.000 0.951 180 R CB -0.479 29.749 30.300 -0.120 0.000 0.851 180 R HN 0.732 nan 8.270 nan 0.000 0.434 181 K N -0.148 120.298 120.400 0.076 0.000 2.009 181 K HA -0.156 4.164 4.320 -0.000 0.000 0.210 181 K C 0.587 177.257 176.600 0.116 0.000 1.049 181 K CA 2.121 58.456 56.287 0.081 0.000 0.929 181 K CB -0.086 32.442 32.500 0.046 0.000 0.714 181 K HN 0.325 nan 8.250 nan 0.000 0.440 182 D N -0.831 119.640 120.400 0.117 0.000 2.398 182 D HA 0.114 4.754 4.640 -0.000 0.000 0.210 182 D C 0.983 177.355 176.300 0.120 0.000 1.094 182 D CA 0.692 54.750 54.000 0.097 0.000 0.839 182 D CB 0.870 41.703 40.800 0.055 0.000 0.963 182 D HN 0.453 nan 8.370 nan 0.000 0.506 183 G N 1.623 110.557 108.800 0.222 0.000 2.562 183 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.250 183 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.250 183 G C -0.549 174.447 174.900 0.161 0.000 1.269 183 G CA -0.402 44.801 45.100 0.172 0.000 0.919 183 G HN 0.302 nan 8.290 nan 0.000 0.574 184 Y N 0.957 121.244 120.300 -0.021 0.000 2.539 184 Y HA 0.513 5.063 4.550 -0.000 0.000 0.352 184 Y C 0.479 176.376 175.900 -0.004 0.000 1.004 184 Y CA -0.356 57.746 58.100 0.004 0.000 1.278 184 Y CB 0.475 38.925 38.460 -0.018 0.000 1.136 184 Y HN 0.492 nan 8.280 nan 0.000 0.528 185 V N 7.039 126.874 119.914 -0.133 0.000 2.417 185 V HA 0.236 4.356 4.120 -0.000 0.000 0.291 185 V C -0.261 175.690 176.094 -0.238 0.000 1.024 185 V CA -1.004 61.247 62.300 -0.081 0.000 0.861 185 V CB 1.511 33.306 31.823 -0.046 0.000 0.985 185 V HN 0.651 nan 8.190 nan 0.000 0.436 186 Q N 4.224 123.966 119.800 -0.096 0.000 2.294 186 Q HA 0.419 4.759 4.340 -0.000 0.000 0.257 186 Q C -0.635 175.328 176.000 -0.062 0.000 0.955 186 Q CA -0.482 55.264 55.803 -0.096 0.000 0.936 186 Q CB 0.928 29.691 28.738 0.041 0.000 1.188 186 Q HN 0.653 nan 8.270 nan 0.000 0.420 187 L N 6.102 127.277 121.223 -0.079 0.000 2.514 187 L HA 0.133 4.473 4.340 -0.000 0.000 0.280 187 L C -1.892 174.957 176.870 -0.034 0.000 1.223 187 L CA -1.493 53.316 54.840 -0.052 0.000 0.864 187 L CB -0.213 41.813 42.059 -0.054 0.000 1.118 187 L HN 0.513 nan 8.230 nan 0.000 0.494 188 P HA 0.126 nan 4.420 nan 0.000 0.274 188 P C 0.537 177.825 177.300 -0.020 0.000 1.237 188 P CA -0.391 62.699 63.100 -0.018 0.000 0.793 188 P CB 0.579 32.272 31.700 -0.013 0.000 0.977 189 T N -0.063 114.481 114.554 -0.017 0.000 2.746 189 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 189 T C 0.889 175.580 174.700 -0.015 0.000 1.039 189 T CA 1.959 64.049 62.100 -0.017 0.000 1.142 189 T CB -0.913 67.946 68.868 -0.014 0.000 0.866 189 T HN 0.536 nan 8.240 nan 0.000 0.444 190 D N 1.590 121.983 120.400 -0.012 0.000 2.126 190 D HA -0.208 4.432 4.640 -0.000 0.000 0.190 190 D C 2.026 178.318 176.300 -0.013 0.000 1.001 190 D CA 1.314 55.307 54.000 -0.011 0.000 0.841 190 D CB -0.706 40.089 40.800 -0.010 0.000 0.949 190 D HN 0.440 nan 8.370 nan 0.000 0.446 191 Q N -0.140 119.651 119.800 -0.015 0.000 2.079 191 Q HA -0.079 4.261 4.340 -0.000 0.000 0.200 191 Q C 2.329 178.317 176.000 -0.019 0.000 0.974 191 Q CA 0.791 56.584 55.803 -0.017 0.000 0.840 191 Q CB -0.084 28.643 28.738 -0.019 0.000 0.898 191 Q HN 0.338 nan 8.270 nan 0.000 0.430 192 I N 0.569 121.126 120.570 -0.021 0.000 2.142 192 I HA -0.274 3.896 4.170 -0.000 0.000 0.240 192 I C 2.220 178.326 176.117 -0.020 0.000 1.078 192 I CA 1.387 62.673 61.300 -0.023 0.000 1.343 192 I CB -0.251 37.733 38.000 -0.026 0.000 1.046 192 I HN 0.264 nan 8.210 nan 0.000 0.405 193 E N 0.251 120.441 120.200 -0.017 0.000 2.070 193 E HA -0.292 4.058 4.350 -0.000 0.000 0.197 193 E C 2.270 178.861 176.600 -0.014 0.000 1.004 193 E CA 1.861 58.252 56.400 -0.015 0.000 0.805 193 E CB -0.147 29.545 29.700 -0.013 0.000 0.744 193 E HN 0.383 nan 8.360 nan 0.000 0.451 194 S N 0.452 116.144 115.700 -0.014 0.000 2.365 194 S HA -0.223 4.247 4.470 -0.000 0.000 0.225 194 S C 1.879 176.470 174.600 -0.014 0.000 1.039 194 S CA 1.343 59.535 58.200 -0.013 0.000 1.033 194 S CB -0.136 63.056 63.200 -0.013 0.000 0.887 194 S HN 0.192 nan 8.310 nan 0.000 0.447 195 R N 0.192 120.682 120.500 -0.017 0.000 2.148 195 R HA 0.094 4.434 4.340 -0.000 0.000 0.227 195 R C 2.343 178.633 176.300 -0.017 0.000 1.103 195 R CA 1.309 57.398 56.100 -0.018 0.000 0.983 195 R CB -0.554 29.734 30.300 -0.020 0.000 0.874 195 R HN 0.497 nan 8.270 nan 0.000 0.451 196 I N 0.672 121.231 120.570 -0.017 0.000 2.179 196 I HA -0.294 3.876 4.170 -0.000 0.000 0.242 196 I C 2.658 178.766 176.117 -0.015 0.000 1.088 196 I CA 1.446 62.736 61.300 -0.017 0.000 1.357 196 I CB -0.223 37.767 38.000 -0.017 0.000 1.051 196 I HN 0.135 nan 8.210 nan 0.000 0.409 197 R N 0.669 121.161 120.500 -0.014 0.000 2.070 197 R HA -0.205 4.135 4.340 -0.000 0.000 0.233 197 R C 2.408 178.701 176.300 -0.012 0.000 1.137 197 R CA 1.533 57.625 56.100 -0.012 0.000 0.945 197 R CB -0.323 29.970 30.300 -0.011 0.000 0.845 197 R HN 0.241 nan 8.270 nan 0.000 0.430 198 K N 0.946 121.338 120.400 -0.013 0.000 2.103 198 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 198 K C 1.773 178.365 176.600 -0.013 0.000 1.048 198 K CA 1.341 57.621 56.287 -0.013 0.000 0.930 198 K CB -0.027 32.465 32.500 -0.013 0.000 0.716 198 K HN 0.158 nan 8.250 nan 0.000 0.444 199 L N -0.106 121.108 121.223 -0.015 0.000 2.509 199 L HA 0.128 4.467 4.340 -0.000 0.000 0.222 199 L C 0.659 177.520 176.870 -0.014 0.000 1.123 199 L CA 0.378 55.209 54.840 -0.015 0.000 0.856 199 L CB 0.141 42.190 42.059 -0.017 0.000 0.985 199 L HN 0.421 nan 8.230 nan 0.000 0.456 200 G N 0.986 109.778 108.800 -0.013 0.000 2.531 200 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.283 200 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.283 200 G C -0.498 174.394 174.900 -0.014 0.000 1.068 200 G CA 0.002 45.094 45.100 -0.012 0.000 1.273 200 G HN 0.184 nan 8.290 nan 0.000 0.532 201 L N -0.254 120.960 121.223 -0.015 0.000 2.311 201 L HA 0.790 5.130 4.340 -0.000 0.000 0.245 201 L C 1.027 177.887 176.870 -0.017 0.000 1.181 201 L CA -1.490 53.339 54.840 -0.017 0.000 1.167 201 L CB 1.145 43.193 42.059 -0.019 0.000 1.646 201 L HN 0.296 nan 8.230 nan 0.000 0.491 202 I N -1.610 118.949 120.570 -0.019 0.000 4.133 202 I HA 0.273 4.443 4.170 -0.000 0.000 0.249 202 I C -0.013 176.094 176.117 -0.018 0.000 1.015 202 I CA -1.082 60.207 61.300 -0.018 0.000 1.470 202 I CB 0.698 38.686 38.000 -0.019 0.000 1.230 202 I HN 0.327 nan 8.210 nan 0.000 0.396 203 L N 0.000 121.213 121.223 -0.017 0.000 2.949 203 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 203 L CA 0.000 54.832 54.840 -0.014 0.000 0.813 203 L CB 0.000 42.050 42.059 -0.014 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502