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 1yau_1_L 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 0.000 174.750 174.700 0.084 0.000 1.109 1 T CA 0.000 62.144 62.100 0.074 0.000 1.349 1 T CB 0.000 68.911 68.868 0.072 0.000 0.612 2 T N 2.271 116.868 114.554 0.070 0.000 2.928 2 T HA 0.767 5.117 4.350 -0.000 0.000 0.296 2 T C -0.333 174.396 174.700 0.049 0.000 1.000 2 T CA -0.800 61.343 62.100 0.071 0.000 0.989 2 T CB 1.659 70.570 68.868 0.072 0.000 1.005 2 T HN 0.888 nan 8.240 nan 0.000 0.442 3 T N -0.322 114.261 114.554 0.047 0.000 2.906 3 T HA 0.865 5.215 4.350 -0.000 0.000 0.295 3 T C -1.171 173.536 174.700 0.012 0.000 1.075 3 T CA -0.854 61.267 62.100 0.034 0.000 1.005 3 T CB 2.049 70.949 68.868 0.052 0.000 1.136 3 T HN 0.605 nan 8.240 nan 0.000 0.498 4 V N 0.477 120.389 119.914 -0.003 0.000 3.048 4 V HA 0.882 5.002 4.120 -0.000 0.000 0.303 4 V C -0.557 175.533 176.094 -0.008 0.000 1.214 4 V CA 0.119 62.396 62.300 -0.037 0.000 0.984 4 V CB 1.925 33.698 31.823 -0.084 0.000 1.054 4 V HN 1.535 nan 8.190 nan 0.000 0.430 5 G N 5.522 114.323 108.800 0.001 0.000 2.643 5 G HA2 0.736 4.696 3.960 -0.000 0.000 0.305 5 G HA3 0.736 4.696 3.960 -0.000 0.000 0.305 5 G C -1.239 173.679 174.900 0.030 0.000 1.387 5 G CA -0.405 44.712 45.100 0.028 0.000 0.982 5 G HN 1.451 nan 8.290 nan 0.000 0.501 6 I N -0.126 120.468 120.570 0.040 0.000 2.608 6 I HA 0.833 5.003 4.170 -0.000 0.000 0.295 6 I C -0.080 176.094 176.117 0.095 0.000 1.049 6 I CA -0.917 60.428 61.300 0.074 0.000 1.063 6 I CB 2.765 40.826 38.000 0.103 0.000 1.248 6 I HN 0.471 nan 8.210 nan 0.000 0.424 7 T N 4.162 118.784 114.554 0.113 0.000 2.829 7 T HA 0.714 5.064 4.350 -0.000 0.000 0.282 7 T C -0.255 174.546 174.700 0.169 0.000 0.990 7 T CA -0.616 61.541 62.100 0.095 0.000 1.028 7 T CB 1.426 70.314 68.868 0.033 0.000 0.951 7 T HN 0.623 nan 8.240 nan 0.000 0.460 8 L N 1.532 122.811 121.223 0.093 0.000 2.391 8 L HA 0.573 4.913 4.340 -0.000 0.000 0.266 8 L C 1.679 178.562 176.870 0.021 0.000 1.035 8 L CA -1.390 53.487 54.840 0.062 0.000 0.877 8 L CB 0.767 42.842 42.059 0.027 0.000 1.504 8 L HN 0.514 nan 8.230 nan 0.000 0.503 9 K N 0.378 120.778 120.400 0.000 0.000 2.020 9 K HA -0.138 4.182 4.320 -0.000 0.000 0.212 9 K C 0.429 177.015 176.600 -0.023 0.000 1.050 9 K CA 1.806 58.086 56.287 -0.012 0.000 0.929 9 K CB -0.066 32.424 32.500 -0.017 0.000 0.714 9 K HN 0.479 nan 8.250 nan 0.000 0.443 10 D N -1.267 119.122 120.400 -0.019 0.000 2.720 10 D HA 0.288 4.928 4.640 -0.000 0.000 0.285 10 D C -0.941 175.352 176.300 -0.012 0.000 1.359 10 D CA 0.043 54.029 54.000 -0.023 0.000 0.818 10 D CB 0.825 41.614 40.800 -0.019 0.000 1.108 10 D HN 0.146 nan 8.370 nan 0.000 0.474 11 A N -0.024 122.793 122.820 -0.005 0.000 2.587 11 A HA 0.709 5.029 4.320 -0.000 0.000 0.293 11 A C -1.084 176.511 177.584 0.018 0.000 1.087 11 A CA -0.581 51.461 52.037 0.008 0.000 0.692 11 A CB 1.958 20.961 19.000 0.005 0.000 1.291 11 A HN -0.048 nan 8.150 nan 0.000 0.407 12 V N 1.474 121.403 119.914 0.026 0.000 2.656 12 V HA 0.548 4.668 4.120 -0.000 0.000 0.307 12 V C -0.739 175.362 176.094 0.013 0.000 1.051 12 V CA -0.231 62.090 62.300 0.036 0.000 0.893 12 V CB 1.613 33.476 31.823 0.066 0.000 0.999 12 V HN 0.706 nan 8.190 nan 0.000 0.426 13 I N 5.072 125.651 120.570 0.015 0.000 2.436 13 I HA 0.569 4.739 4.170 -0.000 0.000 0.289 13 I C -0.492 175.622 176.117 -0.006 0.000 1.010 13 I CA -0.333 60.958 61.300 -0.014 0.000 1.098 13 I CB 1.873 39.868 38.000 -0.008 0.000 1.266 13 I HN 0.413 nan 8.210 nan 0.000 0.434 14 M N 5.280 124.865 119.600 -0.025 0.000 2.464 14 M HA 0.828 5.308 4.480 -0.000 0.000 0.308 14 M C -0.798 175.491 176.300 -0.019 0.000 1.127 14 M CA -0.533 54.767 55.300 0.000 0.000 0.913 14 M CB 2.634 35.259 32.600 0.041 0.000 1.689 14 M HN 0.685 nan 8.290 nan 0.000 0.445 15 A N 1.246 124.061 122.820 -0.009 0.000 2.594 15 A HA 0.938 5.258 4.320 -0.000 0.000 0.295 15 A C -0.688 176.893 177.584 -0.006 0.000 1.071 15 A CA -0.577 51.449 52.037 -0.017 0.000 0.685 15 A CB 1.855 20.838 19.000 -0.028 0.000 1.285 15 A HN 0.831 nan 8.150 nan 0.000 0.405 16 T N -1.448 113.100 114.554 -0.010 0.000 2.804 16 T HA 0.792 5.142 4.350 -0.000 0.000 0.290 16 T C -0.251 174.445 174.700 -0.006 0.000 1.099 16 T CA -0.212 61.888 62.100 0.001 0.000 1.011 16 T CB 1.501 70.371 68.868 0.005 0.000 1.291 16 T HN 0.981 nan 8.240 nan 0.000 0.523 17 E N 0.457 120.660 120.200 0.005 0.000 2.819 17 E HA 0.652 5.002 4.350 -0.000 0.000 0.241 17 E C 0.265 176.869 176.600 0.007 0.000 0.987 17 E CA -1.028 55.374 56.400 0.003 0.000 1.024 17 E CB 0.713 30.419 29.700 0.009 0.000 1.448 17 E HN 0.633 nan 8.360 nan 0.000 0.484 18 R N -1.255 119.253 120.500 0.013 0.000 2.519 18 R HA 0.249 4.589 4.340 -0.000 0.000 0.375 18 R C -0.097 176.227 176.300 0.039 0.000 0.926 18 R CA -0.369 55.741 56.100 0.016 0.000 1.166 18 R CB 0.703 31.006 30.300 0.005 0.000 1.626 18 R HN 0.346 nan 8.270 nan 0.000 0.529 19 R N 1.574 122.100 120.500 0.044 0.000 2.389 19 R HA 0.274 4.614 4.340 -0.000 0.000 0.295 19 R C -0.812 175.529 176.300 0.069 0.000 1.075 19 R CA 0.022 56.157 56.100 0.057 0.000 1.005 19 R CB 0.907 31.235 30.300 0.046 0.000 0.987 19 R HN -0.189 nan 8.270 nan 0.000 0.452 20 V N 4.583 124.550 119.914 0.089 0.000 2.407 20 V HA 0.320 4.440 4.120 -0.000 0.000 0.291 20 V C -0.246 175.884 176.094 0.060 0.000 1.018 20 V CA -0.719 61.638 62.300 0.095 0.000 0.842 20 V CB 1.589 33.511 31.823 0.165 0.000 0.996 20 V HN 1.006 nan 8.190 nan 0.000 0.426 21 T N 2.108 116.692 114.554 0.051 0.000 2.885 21 T HA 0.742 5.092 4.350 -0.000 0.000 0.285 21 T C -0.473 174.241 174.700 0.024 0.000 1.019 21 T CA -0.689 61.438 62.100 0.045 0.000 1.010 21 T CB 2.074 70.984 68.868 0.070 0.000 1.022 21 T HN 0.504 nan 8.240 nan 0.000 0.466 22 M N 2.549 122.157 119.600 0.014 0.000 2.060 22 M HA 0.328 4.808 4.480 -0.000 0.000 0.342 22 M C 0.203 176.565 176.300 0.102 0.000 1.031 22 M CA 0.039 55.351 55.300 0.021 0.000 0.981 22 M CB -0.378 32.180 32.600 -0.069 0.000 1.376 22 M HN 1.096 nan 8.290 nan 0.000 0.397 23 E N 1.365 121.614 120.200 0.080 0.000 3.221 23 E HA -0.393 3.957 4.350 -0.000 0.000 0.410 23 E C 0.301 176.959 176.600 0.096 0.000 1.531 23 E CA 2.731 59.181 56.400 0.083 0.000 1.285 23 E CB -0.651 29.098 29.700 0.081 0.000 1.542 23 E HN 0.998 nan 8.360 nan 0.000 0.482 24 N N 0.153 118.915 118.700 0.102 0.000 2.412 24 N HA 0.016 4.756 4.740 -0.000 0.000 0.184 24 N C 0.162 175.753 175.510 0.135 0.000 1.101 24 N CA 0.055 53.155 53.050 0.084 0.000 0.881 24 N CB 0.167 38.676 38.487 0.037 0.000 0.969 24 N HN 0.104 nan 8.380 nan 0.000 0.459 25 F N 2.478 122.423 119.950 -0.008 0.000 2.413 25 F HA 0.387 4.914 4.527 -0.000 0.000 0.359 25 F C -0.180 175.602 175.800 -0.030 0.000 1.122 25 F CA -2.311 55.677 58.000 -0.020 0.000 1.160 25 F CB 0.115 39.101 39.000 -0.022 0.000 1.146 25 F HN -0.042 nan 8.300 nan 0.000 0.514 26 I N 8.559 129.380 120.570 0.419 0.000 2.311 26 I HA -0.010 4.160 4.170 -0.000 0.000 0.297 26 I C 1.154 177.338 176.117 0.112 0.000 1.131 26 I CA 0.226 61.641 61.300 0.192 0.000 1.289 26 I CB 0.398 38.468 38.000 0.116 0.000 1.446 26 I HN 0.717 nan 8.210 nan 0.000 0.524 27 M N 4.124 123.640 119.600 -0.141 0.000 2.287 27 M HA 0.038 4.518 4.480 -0.000 0.000 0.266 27 M C 0.248 176.133 176.300 -0.691 0.000 1.079 27 M CA 1.234 56.226 55.300 -0.515 0.000 1.146 27 M CB 0.180 32.389 32.600 -0.652 0.000 1.374 27 M HN 0.477 nan 8.290 nan 0.000 0.435 28 H N -0.416 118.649 119.070 -0.008 0.000 2.782 28 H HA 0.292 4.848 4.556 -0.000 0.000 0.347 28 H C -0.229 175.109 175.328 0.016 0.000 1.038 28 H CA -0.408 55.642 56.048 0.003 0.000 1.255 28 H CB 1.262 31.019 29.762 -0.007 0.000 1.623 28 H HN 0.075 nan 8.280 nan 0.000 0.525 29 K N 1.135 121.608 120.400 0.121 0.000 2.262 29 K HA 0.096 4.416 4.320 -0.000 0.000 0.200 29 K C 0.330 176.969 176.600 0.066 0.000 1.049 29 K CA 0.495 56.827 56.287 0.074 0.000 0.979 29 K CB 0.728 33.260 32.500 0.052 0.000 0.773 29 K HN 0.353 nan 8.250 nan 0.000 0.474 30 N N 1.296 120.041 118.700 0.075 0.000 2.844 30 N HA 0.138 4.878 4.740 -0.000 0.000 0.268 30 N C -0.859 174.664 175.510 0.022 0.000 1.574 30 N CA -0.216 52.856 53.050 0.037 0.000 0.838 30 N CB 1.481 39.981 38.487 0.021 0.000 1.177 30 N HN 0.101 nan 8.380 nan 0.000 0.495 31 G N 0.625 109.441 108.800 0.027 0.000 2.522 31 G HA2 0.260 4.220 3.960 -0.000 0.000 0.304 31 G HA3 0.260 4.220 3.960 -0.000 0.000 0.304 31 G C -0.475 174.413 174.900 -0.020 0.000 1.210 31 G CA -0.278 44.822 45.100 -0.000 0.000 0.960 31 G HN 0.218 nan 8.290 nan 0.000 0.497 32 K N -0.309 120.074 120.400 -0.027 0.000 2.244 32 K HA 0.439 4.759 4.320 -0.000 0.000 0.260 32 K C 0.021 176.553 176.600 -0.113 0.000 0.951 32 K CA -0.605 55.597 56.287 -0.141 0.000 0.826 32 K CB 0.934 33.295 32.500 -0.232 0.000 1.108 32 K HN 0.410 nan 8.250 nan 0.000 0.433 33 K N 3.302 123.589 120.400 -0.187 0.000 2.517 33 K HA 0.141 4.461 4.320 -0.000 0.000 0.210 33 K C -0.785 175.807 176.600 -0.013 0.000 1.166 33 K CA -0.307 55.994 56.287 0.024 0.000 1.030 33 K CB 0.677 33.204 32.500 0.045 0.000 0.974 33 K HN 0.310 nan 8.250 nan 0.000 0.585 34 L N 0.718 121.724 121.223 -0.362 0.000 2.376 34 L HA 0.560 4.900 4.340 -0.000 0.000 0.275 34 L C -1.705 174.891 176.870 -0.457 0.000 0.987 34 L CA -0.489 54.235 54.840 -0.194 0.000 0.828 34 L CB 0.879 42.892 42.059 -0.077 0.000 1.249 34 L HN -0.123 nan 8.230 nan 0.000 0.409 35 F N 2.497 122.491 119.950 0.072 0.000 2.565 35 F HA 0.480 5.007 4.527 -0.000 0.000 0.313 35 F C -0.105 175.627 175.800 -0.113 0.000 1.091 35 F CA -0.541 57.453 58.000 -0.010 0.000 0.915 35 F CB 1.991 40.968 39.000 -0.039 0.000 1.208 35 F HN 0.481 nan 8.300 nan 0.000 0.453 36 Q N 3.595 123.272 119.800 -0.206 0.000 2.288 36 Q HA 0.415 4.755 4.340 -0.000 0.000 0.258 36 Q C 0.281 176.150 176.000 -0.219 0.000 0.957 36 Q CA -0.098 55.320 55.803 -0.642 0.000 0.919 36 Q CB 0.909 28.988 28.738 -1.098 0.000 1.185 36 Q HN 0.868 nan 8.270 nan 0.000 0.408 37 I N -0.654 119.825 120.570 -0.152 0.000 4.327 37 I HA 0.540 4.710 4.170 -0.000 0.000 0.331 37 I C -0.293 175.782 176.117 -0.070 0.000 1.348 37 I CA -0.318 60.936 61.300 -0.077 0.000 1.152 37 I CB 0.799 38.775 38.000 -0.040 0.000 1.151 37 I HN 0.377 nan 8.210 nan 0.000 0.410 38 D N -0.188 120.160 120.400 -0.087 0.000 2.692 38 D HA 0.229 4.869 4.640 -0.000 0.000 0.290 38 D C 0.698 176.947 176.300 -0.086 0.000 1.281 38 D CA -0.043 53.927 54.000 -0.050 0.000 0.804 38 D CB 1.816 42.621 40.800 0.009 0.000 1.331 38 D HN -0.122 nan 8.370 nan 0.000 0.432 39 T N -0.007 114.488 114.554 -0.098 0.000 2.653 39 T HA -0.193 4.157 4.350 -0.000 0.000 0.268 39 T C 0.854 175.298 174.700 -0.427 0.000 1.035 39 T CA 1.695 63.610 62.100 -0.308 0.000 1.154 39 T CB -0.346 68.296 68.868 -0.377 0.000 0.862 39 T HN 0.412 nan 8.240 nan 0.000 0.441 40 Y N 0.899 121.258 120.300 0.098 0.000 2.713 40 Y HA 0.412 4.961 4.550 -0.000 0.000 0.269 40 Y C 0.138 176.136 175.900 0.163 0.000 1.106 40 Y CA -0.736 57.450 58.100 0.144 0.000 1.174 40 Y CB 0.276 38.803 38.460 0.111 0.000 1.186 40 Y HN -0.028 nan 8.280 nan 0.000 0.555 41 T N 0.176 114.871 114.554 0.234 0.000 2.879 41 T HA 0.669 5.019 4.350 -0.000 0.000 0.290 41 T C 0.205 175.015 174.700 0.183 0.000 0.993 41 T CA -0.805 61.414 62.100 0.197 0.000 0.975 41 T CB 1.719 70.654 68.868 0.112 0.000 0.981 41 T HN 0.412 nan 8.240 nan 0.000 0.439 42 G N 1.780 110.742 108.800 0.271 0.000 2.453 42 G HA2 0.748 4.708 3.960 -0.000 0.000 0.323 42 G HA3 0.748 4.708 3.960 -0.000 0.000 0.323 42 G C -1.280 173.742 174.900 0.204 0.000 1.198 42 G CA -0.748 44.538 45.100 0.310 0.000 0.959 42 G HN 0.694 nan 8.290 nan 0.000 0.482 43 M N 1.598 121.319 119.600 0.201 0.000 2.393 43 M HA 0.522 5.002 4.480 -0.000 0.000 0.299 43 M C -0.116 176.315 176.300 0.218 0.000 1.103 43 M CA -0.624 54.779 55.300 0.171 0.000 0.910 43 M CB 2.342 35.009 32.600 0.111 0.000 1.659 43 M HN 0.677 nan 8.290 nan 0.000 0.445 44 T N 2.881 117.535 114.554 0.166 0.000 2.925 44 T HA 0.777 5.127 4.350 -0.000 0.000 0.285 44 T C -0.344 174.443 174.700 0.145 0.000 1.021 44 T CA -0.848 61.350 62.100 0.164 0.000 1.042 44 T CB 1.137 70.072 68.868 0.111 0.000 1.037 44 T HN 0.696 nan 8.240 nan 0.000 0.481 45 I N -0.444 120.221 120.570 0.159 0.000 2.569 45 I HA 0.916 5.086 4.170 -0.000 0.000 0.296 45 I C -0.617 175.558 176.117 0.097 0.000 1.028 45 I CA -1.441 59.928 61.300 0.116 0.000 1.082 45 I CB 1.698 39.774 38.000 0.126 0.000 1.264 45 I HN 0.979 nan 8.210 nan 0.000 0.429 46 A N 3.729 126.594 122.820 0.075 0.000 2.556 46 A HA 1.022 5.342 4.320 -0.000 0.000 0.294 46 A C 0.013 177.634 177.584 0.061 0.000 1.091 46 A CA -0.158 51.921 52.037 0.070 0.000 0.704 46 A CB 1.160 20.203 19.000 0.072 0.000 1.300 46 A HN 2.064 nan 8.150 nan 0.000 0.406 47 G N -0.954 107.881 108.800 0.058 0.000 2.472 47 G HA2 0.313 4.273 3.960 -0.000 0.000 0.205 47 G HA3 0.313 4.273 3.960 -0.000 0.000 0.205 47 G C -0.611 174.318 174.900 0.048 0.000 1.270 47 G CA -0.212 44.920 45.100 0.053 0.000 0.974 47 G HN 2.011 nan 8.290 nan 0.000 0.542 48 L N 0.915 122.166 121.223 0.045 0.000 2.477 48 L HA 0.422 4.762 4.340 -0.000 0.000 0.272 48 L C 1.897 178.787 176.870 0.034 0.000 1.157 48 L CA 0.692 55.555 54.840 0.037 0.000 0.889 48 L CB 1.160 43.240 42.059 0.034 0.000 1.158 48 L HN 0.732 nan 8.230 nan 0.000 0.473 49 V N 5.301 125.233 119.914 0.029 0.000 2.287 49 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 49 V C 2.155 178.250 176.094 0.001 0.000 1.053 49 V CA 2.246 64.559 62.300 0.022 0.000 1.027 49 V CB -1.336 30.503 31.823 0.027 0.000 0.646 49 V HN 1.062 nan 8.190 nan 0.000 0.447 50 G N -0.455 108.344 108.800 -0.000 0.000 2.440 50 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 50 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 50 G C 1.255 176.146 174.900 -0.015 0.000 1.154 50 G CA 1.081 46.172 45.100 -0.015 0.000 0.767 50 G HN 0.507 nan 8.290 nan 0.000 0.552 51 D N 0.993 121.411 120.400 0.029 0.000 2.097 51 D HA -0.011 4.628 4.640 -0.000 0.000 0.197 51 D C 2.877 179.181 176.300 0.007 0.000 0.984 51 D CA 1.236 55.302 54.000 0.110 0.000 0.826 51 D CB -0.602 40.320 40.800 0.203 0.000 0.973 51 D HN 0.277 nan 8.370 nan 0.000 0.460 52 A N 1.010 123.817 122.820 -0.021 0.000 1.883 52 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 52 A C 2.128 179.606 177.584 -0.176 0.000 1.186 52 A CA 1.769 53.759 52.037 -0.078 0.000 0.624 52 A CB -0.755 18.234 19.000 -0.019 0.000 0.822 52 A HN 0.257 nan 8.150 nan 0.000 0.444 53 Q N -0.734 118.969 119.800 -0.162 0.000 2.119 53 Q HA -0.092 4.248 4.340 -0.000 0.000 0.201 53 Q C 2.138 177.960 176.000 -0.297 0.000 0.972 53 Q CA 1.413 57.075 55.803 -0.236 0.000 0.847 53 Q CB -0.366 28.284 28.738 -0.146 0.000 0.903 53 Q HN 0.479 nan 8.270 nan 0.000 0.433 54 V N 1.263 121.000 119.914 -0.295 0.000 2.332 54 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 54 V C 2.168 177.845 176.094 -0.696 0.000 1.055 54 V CA 1.589 63.589 62.300 -0.501 0.000 1.038 54 V CB -0.416 31.162 31.823 -0.409 0.000 0.651 54 V HN 0.357 nan 8.190 nan 0.000 0.450 55 L N -0.814 120.108 121.223 -0.501 0.000 2.083 55 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 55 L C 2.426 179.124 176.870 -0.286 0.000 1.083 55 L CA 1.071 55.661 54.840 -0.416 0.000 0.752 55 L CB -0.567 41.258 42.059 -0.390 0.000 0.899 55 L HN 0.208 nan 8.230 nan 0.000 0.433 56 V N -0.214 119.496 119.914 -0.341 0.000 2.295 56 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 56 V C 2.597 178.529 176.094 -0.270 0.000 1.049 56 V CA 1.722 63.795 62.300 -0.378 0.000 1.024 56 V CB -0.621 30.755 31.823 -0.744 0.000 0.648 56 V HN 0.407 nan 8.190 nan 0.000 0.447 57 R N -1.122 119.223 120.500 -0.259 0.000 2.091 57 R HA -0.170 4.170 4.340 -0.000 0.000 0.238 57 R C 2.350 178.667 176.300 0.028 0.000 1.136 57 R CA 2.036 58.062 56.100 -0.124 0.000 0.959 57 R CB -0.485 29.746 30.300 -0.114 0.000 0.856 57 R HN 0.590 nan 8.270 nan 0.000 0.437 58 Y N -0.456 119.770 120.300 -0.125 0.000 2.242 58 Y HA -0.178 4.371 4.550 -0.000 0.000 0.291 58 Y C 2.550 178.387 175.900 -0.105 0.000 1.137 58 Y CA 0.041 58.079 58.100 -0.104 0.000 1.181 58 Y CB 0.037 38.425 38.460 -0.119 0.000 0.989 58 Y HN 0.029 nan 8.280 nan 0.000 0.527 59 M N 0.341 119.963 119.600 0.037 0.000 2.156 59 M HA -0.167 4.313 4.480 -0.000 0.000 0.264 59 M C 1.884 178.165 176.300 -0.031 0.000 1.067 59 M CA 1.507 56.791 55.300 -0.027 0.000 1.131 59 M CB -0.912 31.648 32.600 -0.067 0.000 1.368 59 M HN 0.145 nan 8.290 nan 0.000 0.416 60 K N 0.181 120.556 120.400 -0.040 0.000 2.032 60 K HA -0.116 4.204 4.320 -0.000 0.000 0.209 60 K C 2.127 178.719 176.600 -0.013 0.000 1.048 60 K CA 1.699 57.965 56.287 -0.035 0.000 0.927 60 K CB -0.301 32.170 32.500 -0.047 0.000 0.712 60 K HN 0.295 nan 8.250 nan 0.000 0.441 61 A N 1.395 124.217 122.820 0.003 0.000 1.858 61 A HA -0.231 4.089 4.320 -0.000 0.000 0.216 61 A C 2.129 179.717 177.584 0.007 0.000 1.190 61 A CA 1.922 53.964 52.037 0.009 0.000 0.617 61 A CB -0.557 18.455 19.000 0.021 0.000 0.827 61 A HN 0.318 nan 8.150 nan 0.000 0.443 62 E N 0.322 120.523 120.200 0.001 0.000 2.077 62 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 62 E C 1.830 178.452 176.600 0.036 0.000 0.989 62 E CA 1.412 57.816 56.400 0.006 0.000 0.800 62 E CB -0.433 29.254 29.700 -0.021 0.000 0.746 62 E HN 0.590 nan 8.360 nan 0.000 0.452 63 L N 0.219 121.447 121.223 0.008 0.000 2.093 63 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 63 L C 2.675 179.587 176.870 0.069 0.000 1.085 63 L CA 1.585 56.437 54.840 0.019 0.000 0.755 63 L CB -0.535 41.510 42.059 -0.023 0.000 0.904 63 L HN 0.296 nan 8.230 nan 0.000 0.435 64 E N 0.688 120.911 120.200 0.039 0.000 2.051 64 E HA -0.277 4.073 4.350 -0.000 0.000 0.192 64 E C 2.236 178.866 176.600 0.050 0.000 0.991 64 E CA 1.258 57.679 56.400 0.035 0.000 0.799 64 E CB -0.006 29.701 29.700 0.012 0.000 0.748 64 E HN 0.267 nan 8.360 nan 0.000 0.449 65 L N 0.280 121.533 121.223 0.051 0.000 1.994 65 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 65 L C 2.279 179.190 176.870 0.069 0.000 1.071 65 L CA 1.952 56.818 54.840 0.043 0.000 0.745 65 L CB -0.942 41.135 42.059 0.030 0.000 0.892 65 L HN 0.280 nan 8.230 nan 0.000 0.431 66 Y N 0.385 120.674 120.300 -0.018 0.000 2.151 66 Y HA -0.313 4.237 4.550 -0.000 0.000 0.284 66 Y C 2.882 178.779 175.900 -0.006 0.000 1.166 66 Y CA 2.383 60.474 58.100 -0.015 0.000 1.163 66 Y CB -0.217 38.233 38.460 -0.017 0.000 0.974 66 Y HN 0.233 nan 8.280 nan 0.000 0.511 67 R N -0.470 120.141 120.500 0.185 0.000 2.115 67 R HA -0.117 4.223 4.340 -0.000 0.000 0.226 67 R C 1.820 178.134 176.300 0.023 0.000 1.100 67 R CA 1.208 57.379 56.100 0.119 0.000 0.980 67 R CB -0.291 30.082 30.300 0.122 0.000 0.875 67 R HN 0.354 nan 8.270 nan 0.000 0.445 68 L N 1.393 122.621 121.223 0.009 0.000 2.017 68 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 68 L C 2.421 179.260 176.870 -0.051 0.000 1.073 68 L CA 1.766 56.597 54.840 -0.015 0.000 0.745 68 L CB -0.967 41.087 42.059 -0.009 0.000 0.894 68 L HN 0.217 nan 8.230 nan 0.000 0.432 69 Q N -1.269 118.476 119.800 -0.092 0.000 2.083 69 Q HA -0.150 4.190 4.340 -0.000 0.000 0.198 69 Q C 2.256 178.151 176.000 -0.176 0.000 0.969 69 Q CA 1.295 57.016 55.803 -0.137 0.000 0.838 69 Q CB -0.009 28.622 28.738 -0.179 0.000 0.900 69 Q HN 0.243 nan 8.270 nan 0.000 0.436 70 R N -0.568 119.778 120.500 -0.257 0.000 2.223 70 R HA 0.156 4.496 4.340 -0.000 0.000 0.198 70 R C 0.268 176.507 176.300 -0.102 0.000 0.984 70 R CA 0.227 56.176 56.100 -0.252 0.000 1.018 70 R CB 0.524 30.540 30.300 -0.473 0.000 0.945 70 R HN 0.073 nan 8.270 nan 0.000 0.479 71 R N -1.359 119.107 120.500 -0.056 0.000 3.840 71 R HA -0.117 4.223 4.340 -0.000 0.000 0.464 71 R C -0.435 175.882 176.300 0.029 0.000 0.986 71 R CA 1.186 57.282 56.100 -0.007 0.000 1.305 71 R CB -2.912 27.381 30.300 -0.010 0.000 1.950 71 R HN 0.306 nan 8.270 nan 0.000 0.526 72 V N -2.512 117.432 119.914 0.051 0.000 3.078 72 V HA 0.616 4.736 4.120 -0.000 0.000 0.311 72 V C 0.198 176.402 176.094 0.184 0.000 1.138 72 V CA -1.326 61.037 62.300 0.105 0.000 1.007 72 V CB 2.542 34.421 31.823 0.093 0.000 1.045 72 V HN 0.123 nan 8.190 nan 0.000 0.432 73 N N 2.352 121.163 118.700 0.185 0.000 2.492 73 N HA 0.343 5.083 4.740 -0.000 0.000 0.260 73 N C -0.037 175.582 175.510 0.181 0.000 1.215 73 N CA -0.169 52.998 53.050 0.196 0.000 0.923 73 N CB 0.580 39.185 38.487 0.197 0.000 1.092 73 N HN 0.939 nan 8.380 nan 0.000 0.448 74 M N 2.926 122.563 119.600 0.061 0.000 2.327 74 M HA 0.058 4.538 4.480 -0.000 0.000 0.353 74 M C -2.130 174.107 176.300 -0.105 0.000 1.539 74 M CA -0.947 54.194 55.300 -0.265 0.000 1.039 74 M CB 0.400 32.599 32.600 -0.668 0.000 1.967 74 M HN 0.333 nan 8.290 nan 0.000 0.459 75 P HA -0.106 nan 4.420 nan 0.000 0.266 75 P C 0.641 177.877 177.300 -0.106 0.000 1.186 75 P CA -0.183 62.890 63.100 -0.046 0.000 0.767 75 P CB 0.272 31.943 31.700 -0.049 0.000 0.820 76 I N 2.061 122.598 120.570 -0.055 0.000 2.163 76 I HA -0.219 3.951 4.170 -0.000 0.000 0.243 76 I C 2.077 177.986 176.117 -0.346 0.000 1.085 76 I CA 1.746 62.999 61.300 -0.077 0.000 1.347 76 I CB -1.512 36.585 38.000 0.162 0.000 1.044 76 I HN 0.550 nan 8.210 nan 0.000 0.408 77 E N 0.912 120.881 120.200 -0.386 0.000 2.118 77 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 77 E C 2.294 178.616 176.600 -0.462 0.000 0.992 77 E CA 1.464 57.523 56.400 -0.568 0.000 0.804 77 E CB 0.037 29.615 29.700 -0.203 0.000 0.741 77 E HN 0.477 nan 8.360 nan 0.000 0.458 78 A N 0.179 122.817 122.820 -0.302 0.000 1.930 78 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 78 A C 2.363 179.768 177.584 -0.299 0.000 1.175 78 A CA 1.303 53.183 52.037 -0.262 0.000 0.627 78 A CB -0.518 18.342 19.000 -0.233 0.000 0.815 78 A HN 0.214 nan 8.150 nan 0.000 0.443 79 V N -0.114 119.612 119.914 -0.313 0.000 2.343 79 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 79 V C 3.026 178.953 176.094 -0.278 0.000 1.051 79 V CA 1.974 64.115 62.300 -0.266 0.000 1.036 79 V CB -1.236 30.470 31.823 -0.195 0.000 0.654 79 V HN 0.610 nan 8.190 nan 0.000 0.451 80 A N -0.349 122.211 122.820 -0.432 0.000 1.898 80 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 80 A C 2.397 179.806 177.584 -0.292 0.000 1.181 80 A CA 2.330 54.100 52.037 -0.446 0.000 0.620 80 A CB -0.897 17.508 19.000 -0.992 0.000 0.819 80 A HN 0.494 nan 8.150 nan 0.000 0.442 81 T N 0.157 114.537 114.554 -0.291 0.000 2.777 81 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 81 T C 1.830 176.451 174.700 -0.132 0.000 1.040 81 T CA 1.433 63.428 62.100 -0.175 0.000 1.141 81 T CB -0.341 68.433 68.868 -0.158 0.000 0.868 81 T HN 0.309 nan 8.240 nan 0.000 0.444 82 L N 1.125 122.258 121.223 -0.151 0.000 1.994 82 L HA 0.047 4.387 4.340 -0.000 0.000 0.208 82 L C 2.185 178.999 176.870 -0.094 0.000 1.071 82 L CA 1.639 56.409 54.840 -0.115 0.000 0.745 82 L CB -0.911 41.066 42.059 -0.137 0.000 0.892 82 L HN 0.225 nan 8.230 nan 0.000 0.431 83 L N -0.859 120.298 121.223 -0.110 0.000 2.079 83 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 83 L C 2.749 179.581 176.870 -0.064 0.000 1.081 83 L CA 1.584 56.369 54.840 -0.092 0.000 0.752 83 L CB -0.612 41.387 42.059 -0.099 0.000 0.896 83 L HN 0.518 nan 8.230 nan 0.000 0.433 84 S N -0.188 115.472 115.700 -0.067 0.000 2.368 84 S HA -0.157 4.313 4.470 -0.000 0.000 0.224 84 S C 1.845 176.429 174.600 -0.027 0.000 1.029 84 S CA 1.238 59.412 58.200 -0.043 0.000 0.988 84 S CB -0.205 62.965 63.200 -0.051 0.000 0.838 84 S HN 0.434 nan 8.310 nan 0.000 0.462 85 N N 1.267 119.947 118.700 -0.034 0.000 2.084 85 N HA -0.030 4.710 4.740 -0.000 0.000 0.190 85 N C 1.867 177.379 175.510 0.003 0.000 1.030 85 N CA 1.614 54.654 53.050 -0.018 0.000 0.849 85 N CB -0.509 37.963 38.487 -0.025 0.000 1.012 85 N HN 0.493 nan 8.380 nan 0.000 0.423 86 M N 0.063 119.665 119.600 0.003 0.000 2.108 86 M HA -0.160 4.320 4.480 -0.000 0.000 0.261 86 M C 1.561 177.930 176.300 0.115 0.000 1.066 86 M CA 1.342 56.669 55.300 0.045 0.000 1.107 86 M CB -0.125 32.481 32.600 0.011 0.000 1.356 86 M HN 0.037 nan 8.290 nan 0.000 0.406 87 L N -0.229 121.045 121.223 0.084 0.000 2.162 87 L HA -0.066 4.274 4.340 -0.000 0.000 0.205 87 L C 2.153 179.066 176.870 0.072 0.000 1.086 87 L CA 1.411 56.337 54.840 0.143 0.000 0.778 87 L CB -1.149 40.964 42.059 0.091 0.000 0.928 87 L HN 0.390 nan 8.230 nan 0.000 0.446 88 N N -0.206 118.507 118.700 0.022 0.000 2.188 88 N HA -0.209 4.531 4.740 -0.000 0.000 0.184 88 N C 1.759 177.257 175.510 -0.019 0.000 1.018 88 N CA 0.990 54.028 53.050 -0.020 0.000 0.858 88 N CB 0.173 38.645 38.487 -0.025 0.000 0.989 88 N HN 0.460 nan 8.380 nan 0.000 0.426 89 Q N 0.008 119.817 119.800 0.015 0.000 2.181 89 Q HA -0.106 4.234 4.340 -0.000 0.000 0.205 89 Q C 1.396 177.411 176.000 0.025 0.000 0.980 89 Q CA 1.401 57.218 55.803 0.024 0.000 0.862 89 Q CB 0.183 28.945 28.738 0.040 0.000 0.905 89 Q HN 0.394 nan 8.270 nan 0.000 0.429 90 V N -1.718 118.211 119.914 0.025 0.000 3.043 90 V HA 0.173 4.293 4.120 -0.000 0.000 0.357 90 V C 1.255 177.323 176.094 -0.044 0.000 1.372 90 V CA -0.270 62.028 62.300 -0.003 0.000 1.214 90 V CB 0.204 32.005 31.823 -0.036 0.000 1.224 90 V HN 0.152 nan 8.190 nan 0.000 0.507 91 K N 0.779 121.116 120.400 -0.105 0.000 2.360 91 K HA -0.148 4.172 4.320 -0.000 0.000 0.201 91 K C 1.119 177.554 176.600 -0.275 0.000 1.046 91 K CA 1.714 57.871 56.287 -0.217 0.000 0.945 91 K CB -0.398 31.919 32.500 -0.305 0.000 0.750 91 K HN 0.632 nan 8.250 nan 0.000 0.464 92 Y N -0.071 120.223 120.300 -0.011 0.000 2.510 92 Y HA 0.254 4.804 4.550 -0.000 0.000 0.273 92 Y C 1.325 177.207 175.900 -0.029 0.000 1.119 92 Y CA -0.055 58.036 58.100 -0.015 0.000 1.286 92 Y CB 0.510 38.963 38.460 -0.011 0.000 1.061 92 Y HN -0.129 nan 8.280 nan 0.000 0.542 93 M N 2.260 121.894 119.600 0.057 0.000 3.003 93 M HA 0.273 4.752 4.480 -0.000 0.000 0.221 93 M C -2.800 173.435 176.300 -0.109 0.000 1.126 93 M CA -1.385 53.905 55.300 -0.018 0.000 0.778 93 M CB 0.617 33.203 32.600 -0.025 0.000 1.380 93 M HN -0.147 nan 8.290 nan 0.000 0.508 94 P HA 0.166 nan 4.420 nan 0.000 0.276 94 P C -1.144 176.051 177.300 -0.176 0.000 1.252 94 P CA -0.161 62.874 63.100 -0.108 0.000 0.802 94 P CB 0.541 32.221 31.700 -0.034 0.000 1.035 95 Y N 0.332 120.627 120.300 -0.007 0.000 2.496 95 Y HA 0.148 4.698 4.550 -0.000 0.000 0.334 95 Y C 1.511 177.405 175.900 -0.010 0.000 1.080 95 Y CA 0.069 58.162 58.100 -0.012 0.000 1.355 95 Y CB 0.033 38.484 38.460 -0.016 0.000 1.193 95 Y HN 0.064 nan 8.280 nan 0.000 0.523 96 M N 6.211 125.878 119.600 0.111 0.000 3.561 96 M HA 0.273 4.753 4.480 -0.000 0.000 0.230 96 M C -0.882 175.462 176.300 0.072 0.000 1.387 96 M CA -0.344 54.996 55.300 0.068 0.000 1.570 96 M CB -0.537 32.086 32.600 0.038 0.000 1.057 96 M HN 0.452 nan 8.290 nan 0.000 0.607 97 V N -1.205 118.757 119.914 0.080 0.000 3.078 97 V HA 0.613 4.733 4.120 -0.000 0.000 0.311 97 V C -1.155 174.972 176.094 0.054 0.000 1.138 97 V CA -0.859 61.479 62.300 0.063 0.000 1.007 97 V CB 2.344 34.200 31.823 0.054 0.000 1.045 97 V HN 0.548 nan 8.190 nan 0.000 0.432 98 Q N 2.166 121.997 119.800 0.052 0.000 2.333 98 Q HA 0.782 5.122 4.340 -0.000 0.000 0.267 98 Q C -1.482 174.551 176.000 0.055 0.000 1.012 98 Q CA -0.585 55.251 55.803 0.054 0.000 0.824 98 Q CB 2.572 31.348 28.738 0.063 0.000 1.290 98 Q HN 0.776 nan 8.270 nan 0.000 0.449 99 L N 2.679 123.934 121.223 0.052 0.000 2.354 99 L HA 0.611 4.951 4.340 -0.000 0.000 0.269 99 L C -0.924 175.992 176.870 0.077 0.000 1.005 99 L CA -0.790 54.083 54.840 0.054 0.000 0.819 99 L CB 1.598 43.671 42.059 0.023 0.000 1.311 99 L HN 0.380 nan 8.230 nan 0.000 0.423 100 L N 2.843 124.120 121.223 0.090 0.000 2.341 100 L HA 0.618 4.958 4.340 -0.000 0.000 0.278 100 L C -0.896 176.048 176.870 0.123 0.000 1.005 100 L CA -0.852 54.055 54.840 0.111 0.000 0.818 100 L CB 2.283 44.404 42.059 0.103 0.000 1.259 100 L HN 0.261 nan 8.230 nan 0.000 0.418 101 V N 2.168 122.176 119.914 0.157 0.000 2.409 101 V HA 0.718 4.838 4.120 -0.000 0.000 0.291 101 V C 0.340 176.570 176.094 0.226 0.000 1.020 101 V CA -0.394 62.003 62.300 0.161 0.000 0.848 101 V CB 1.569 33.455 31.823 0.105 0.000 0.990 101 V HN 0.888 nan 8.190 nan 0.000 0.430 102 G N 2.295 111.215 108.800 0.201 0.000 2.519 102 G HA2 0.882 4.842 3.960 -0.000 0.000 0.307 102 G HA3 0.882 4.842 3.960 -0.000 0.000 0.307 102 G C -0.384 174.651 174.900 0.225 0.000 1.266 102 G CA -0.202 45.028 45.100 0.216 0.000 0.970 102 G HN 1.179 nan 8.290 nan 0.000 0.481 103 G N -0.647 108.296 108.800 0.238 0.000 2.342 103 G HA2 0.442 4.402 3.960 -0.000 0.000 0.297 103 G HA3 0.442 4.402 3.960 -0.000 0.000 0.297 103 G C -1.859 173.169 174.900 0.214 0.000 1.313 103 G CA -0.727 44.516 45.100 0.239 0.000 0.830 103 G HN 0.604 nan 8.290 nan 0.000 0.506 104 I N 2.008 122.694 120.570 0.193 0.000 2.389 104 I HA 0.382 4.552 4.170 -0.000 0.000 0.288 104 I C -0.076 176.074 176.117 0.056 0.000 0.999 104 I CA -0.534 60.814 61.300 0.079 0.000 1.129 104 I CB 1.140 39.130 38.000 -0.016 0.000 1.288 104 I HN 0.840 nan 8.210 nan 0.000 0.444 105 D N 3.295 123.756 120.400 0.101 0.000 2.970 105 D HA 0.018 4.658 4.640 -0.000 0.000 0.236 105 D C 1.330 177.627 176.300 -0.005 0.000 1.415 105 D CA 0.524 54.553 54.000 0.048 0.000 1.279 105 D CB -0.284 40.586 40.800 0.116 0.000 0.932 105 D HN 0.419 nan 8.370 nan 0.000 0.216 106 T N -2.361 112.222 114.554 0.049 0.000 3.100 106 T HA 0.596 4.946 4.350 -0.000 0.000 0.253 106 T C 0.615 175.306 174.700 -0.015 0.000 1.118 106 T CA 0.140 62.246 62.100 0.012 0.000 1.058 106 T CB -0.142 68.745 68.868 0.032 0.000 0.953 106 T HN 0.561 nan 8.240 nan 0.000 0.515 107 A N 1.218 124.015 122.820 -0.039 0.000 2.609 107 A HA 0.755 5.075 4.320 -0.000 0.000 0.291 107 A C -3.275 174.089 177.584 -0.365 0.000 1.096 107 A CA -1.953 49.974 52.037 -0.185 0.000 0.684 107 A CB 0.946 19.825 19.000 -0.201 0.000 1.282 107 A HN 0.068 nan 8.150 nan 0.000 0.412 108 P HA 0.512 nan 4.420 nan 0.000 0.278 108 P C -1.147 175.828 177.300 -0.541 0.000 1.238 108 P CA 0.272 63.203 63.100 -0.282 0.000 0.794 108 P CB 0.486 32.112 31.700 -0.124 0.000 0.955 109 H N -0.110 118.992 119.070 0.053 0.000 2.894 109 H HA 0.433 4.989 4.556 -0.000 0.000 0.367 109 H C -1.141 174.205 175.328 0.029 0.000 1.144 109 H CA -0.624 55.435 56.048 0.019 0.000 1.180 109 H CB 1.833 31.693 29.762 0.163 0.000 1.758 109 H HN 0.064 nan 8.280 nan 0.000 0.541 110 V N 3.861 123.787 119.914 0.021 0.000 2.531 110 V HA 0.346 4.466 4.120 -0.000 0.000 0.301 110 V C -0.833 175.168 176.094 -0.155 0.000 1.034 110 V CA -0.585 61.730 62.300 0.026 0.000 0.865 110 V CB 1.415 33.246 31.823 0.013 0.000 0.995 110 V HN 0.473 nan 8.190 nan 0.000 0.424 111 F N 2.090 122.074 119.950 0.056 0.000 2.495 111 F HA 0.610 5.137 4.527 -0.000 0.000 0.327 111 F C 0.516 176.334 175.800 0.030 0.000 1.103 111 F CA -0.350 57.667 58.000 0.029 0.000 0.949 111 F CB 2.277 41.281 39.000 0.008 0.000 1.142 111 F HN 0.397 nan 8.300 nan 0.000 0.457 112 S N 3.768 119.581 115.700 0.189 0.000 2.451 112 S HA 0.812 5.282 4.470 -0.000 0.000 0.301 112 S C -0.842 173.832 174.600 0.122 0.000 1.116 112 S CA -0.395 57.884 58.200 0.131 0.000 1.093 112 S CB 0.269 63.525 63.200 0.093 0.000 1.017 112 S HN 0.463 nan 8.310 nan 0.000 0.482 113 I N 4.083 124.707 120.570 0.091 0.000 2.499 113 I HA 0.358 4.528 4.170 -0.000 0.000 0.288 113 I C -0.686 175.458 176.117 0.044 0.000 1.048 113 I CA -0.822 60.514 61.300 0.059 0.000 1.062 113 I CB 2.183 40.204 38.000 0.034 0.000 1.238 113 I HN 0.610 nan 8.210 nan 0.000 0.426 114 D N 4.914 125.335 120.400 0.034 0.000 2.478 114 D HA 0.487 5.127 4.640 -0.000 0.000 0.263 114 D C 0.991 177.308 176.300 0.028 0.000 1.153 114 D CA -0.661 53.357 54.000 0.030 0.000 1.038 114 D CB 1.111 41.924 40.800 0.021 0.000 1.120 114 D HN 0.463 nan 8.370 nan 0.000 0.564 115 A N -0.549 122.289 122.820 0.029 0.000 2.121 115 A HA 0.209 4.529 4.320 -0.000 0.000 0.218 115 A C 1.867 179.463 177.584 0.019 0.000 1.154 115 A CA 1.428 53.489 52.037 0.040 0.000 0.679 115 A CB -0.989 18.032 19.000 0.036 0.000 0.795 115 A HN 0.655 nan 8.150 nan 0.000 0.458 116 A N -1.787 121.029 122.820 -0.008 0.000 2.345 116 A HA 0.453 4.773 4.320 -0.000 0.000 0.225 116 A C 1.605 179.175 177.584 -0.023 0.000 1.243 116 A CA 0.948 52.961 52.037 -0.040 0.000 0.875 116 A CB -0.813 18.149 19.000 -0.064 0.000 0.929 116 A HN 1.756 nan 8.150 nan 0.000 0.502 117 G N -1.101 107.698 108.800 -0.001 0.000 2.143 117 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.248 117 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.248 117 G C 0.680 175.578 174.900 -0.003 0.000 0.991 117 G CA 0.232 45.331 45.100 -0.002 0.000 0.689 117 G HN 1.413 nan 8.290 nan 0.000 0.522 118 G N -0.450 108.351 108.800 0.001 0.000 2.398 118 G HA2 0.538 4.498 3.960 -0.000 0.000 0.246 118 G HA3 0.538 4.498 3.960 -0.000 0.000 0.246 118 G C 0.052 174.970 174.900 0.030 0.000 1.289 118 G CA 0.943 46.049 45.100 0.010 0.000 0.869 118 G HN 1.260 nan 8.290 nan 0.000 0.543 119 S N 0.641 116.370 115.700 0.048 0.000 2.677 119 S HA 0.576 5.046 4.470 -0.000 0.000 0.283 119 S C -0.880 173.807 174.600 0.145 0.000 1.159 119 S CA -0.587 57.673 58.200 0.100 0.000 1.001 119 S CB 1.371 64.613 63.200 0.071 0.000 1.032 119 S HN 0.639 nan 8.310 nan 0.000 0.487 120 V N 4.478 124.489 119.914 0.160 0.000 2.623 120 V HA 0.491 4.611 4.120 -0.000 0.000 0.304 120 V C -0.011 176.087 176.094 0.008 0.000 1.054 120 V CA -0.866 61.486 62.300 0.087 0.000 0.882 120 V CB 1.741 33.577 31.823 0.021 0.000 1.002 120 V HN 0.912 nan 8.190 nan 0.000 0.424 121 E N 2.891 122.992 120.200 -0.165 0.000 2.366 121 E HA 0.379 4.729 4.350 -0.000 0.000 0.266 121 E C -1.200 175.219 176.600 -0.302 0.000 1.051 121 E CA -0.151 55.910 56.400 -0.566 0.000 0.884 121 E CB 1.064 30.290 29.700 -0.790 0.000 1.006 121 E HN 0.753 nan 8.360 nan 0.000 0.417 122 D N 2.811 123.033 120.400 -0.297 0.000 2.599 122 D HA 0.151 4.791 4.640 -0.000 0.000 0.252 122 D C 0.317 176.488 176.300 -0.215 0.000 1.232 122 D CA -0.598 53.268 54.000 -0.225 0.000 0.819 122 D CB 1.524 42.208 40.800 -0.194 0.000 1.401 122 D HN 0.403 nan 8.370 nan 0.000 0.429 123 I N 1.073 121.487 120.570 -0.260 0.000 2.439 123 I HA -0.057 4.113 4.170 -0.000 0.000 0.251 123 I C -0.033 175.971 176.117 -0.189 0.000 1.139 123 I CA 1.106 62.286 61.300 -0.200 0.000 1.438 123 I CB 0.059 37.950 38.000 -0.181 0.000 1.085 123 I HN 0.379 nan 8.210 nan 0.000 0.427 124 Y N -1.585 118.568 120.300 -0.245 0.000 2.638 124 Y HA 0.814 5.364 4.550 -0.000 0.000 0.335 124 Y C -0.918 174.888 175.900 -0.157 0.000 1.155 124 Y CA -1.523 56.422 58.100 -0.258 0.000 1.046 124 Y CB 0.479 38.662 38.460 -0.461 0.000 1.303 124 Y HN -0.184 nan 8.280 nan 0.000 0.460 125 A N 0.933 123.818 122.820 0.108 0.000 2.608 125 A HA 0.807 5.127 4.320 -0.000 0.000 0.292 125 A C -1.477 176.074 177.584 -0.055 0.000 1.066 125 A CA -0.148 51.930 52.037 0.068 0.000 0.676 125 A CB 1.453 20.506 19.000 0.087 0.000 1.277 125 A HN 1.373 nan 8.150 nan 0.000 0.413 126 S N -0.651 115.027 115.700 -0.037 0.000 2.541 126 S HA 0.874 5.344 4.470 -0.000 0.000 0.271 126 S C -0.541 174.144 174.600 0.143 0.000 1.133 126 S CA 0.385 58.554 58.200 -0.052 0.000 0.876 126 S CB 1.634 64.646 63.200 -0.312 0.000 1.105 126 S HN 2.125 nan 8.310 nan 0.000 0.470 127 T N 0.196 114.813 114.554 0.105 0.000 2.865 127 T HA 0.928 5.278 4.350 -0.000 0.000 0.294 127 T C 0.396 175.157 174.700 0.103 0.000 1.119 127 T CA -0.009 62.162 62.100 0.117 0.000 1.007 127 T CB 0.765 69.692 68.868 0.097 0.000 1.225 127 T HN 2.123 nan 8.240 nan 0.000 0.515 128 G N 0.653 109.511 108.800 0.097 0.000 2.712 128 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.683 128 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.683 128 G C 0.759 175.721 174.900 0.103 0.000 1.320 128 G CA 0.475 45.630 45.100 0.092 0.000 0.847 128 G HN 1.973 nan 8.290 nan 0.000 0.553 129 S N -0.994 114.769 115.700 0.106 0.000 2.402 129 S HA 0.001 4.471 4.470 -0.000 0.000 0.233 129 S C 2.457 177.174 174.600 0.196 0.000 1.030 129 S CA 2.138 60.414 58.200 0.126 0.000 1.003 129 S CB -0.451 62.824 63.200 0.125 0.000 0.813 129 S HN 2.208 nan 8.310 nan 0.000 0.477 130 G N 1.350 110.280 108.800 0.217 0.000 2.744 130 G HA2 0.034 3.994 3.960 -0.000 0.000 0.211 130 G HA3 0.034 3.994 3.960 -0.000 0.000 0.211 130 G C 1.543 176.632 174.900 0.314 0.000 1.143 130 G CA 0.662 45.971 45.100 0.349 0.000 0.788 130 G HN 0.730 nan 8.290 nan 0.000 0.534 131 S N 1.722 117.531 115.700 0.182 0.000 2.382 131 S HA -0.049 4.421 4.470 -0.000 0.000 0.228 131 S C 0.385 175.116 174.600 0.219 0.000 1.027 131 S CA 1.168 59.479 58.200 0.185 0.000 0.991 131 S CB -1.100 62.242 63.200 0.236 0.000 0.823 131 S HN 0.301 nan 8.310 nan 0.000 0.469 132 P HA -0.097 nan 4.420 nan 0.000 0.216 132 P C 1.010 178.225 177.300 -0.143 0.000 1.150 132 P CA 1.139 64.162 63.100 -0.129 0.000 0.843 132 P CB -0.345 31.095 31.700 -0.433 0.000 0.787 133 F N -0.353 119.657 119.950 0.100 0.000 2.113 133 F HA -0.128 4.399 4.527 -0.000 0.000 0.297 133 F C 2.588 178.414 175.800 0.042 0.000 1.103 133 F CA 0.866 58.902 58.000 0.061 0.000 1.248 133 F CB -1.979 37.043 39.000 0.037 0.000 0.999 133 F HN -0.286 nan 8.300 nan 0.000 0.475 134 V N -0.599 119.435 119.914 0.200 0.000 2.252 134 V HA -0.364 3.756 4.120 -0.000 0.000 0.249 134 V C 2.139 178.205 176.094 -0.047 0.000 1.056 134 V CA 2.031 64.346 62.300 0.025 0.000 1.022 134 V CB -0.976 30.811 31.823 -0.061 0.000 0.641 134 V HN 0.293 nan 8.190 nan 0.000 0.445 135 Y N 1.203 121.516 120.300 0.022 0.000 2.256 135 Y HA -0.140 4.410 4.550 -0.000 0.000 0.288 135 Y C 2.473 178.385 175.900 0.021 0.000 1.155 135 Y CA 1.515 59.635 58.100 0.032 0.000 1.203 135 Y CB -1.121 37.367 38.460 0.047 0.000 0.980 135 Y HN 0.280 nan 8.280 nan 0.000 0.530 136 G N -0.278 108.622 108.800 0.167 0.000 2.545 136 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.217 136 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.217 136 G C 1.850 176.792 174.900 0.070 0.000 1.218 136 G CA 1.695 46.862 45.100 0.110 0.000 0.787 136 G HN 0.264 nan 8.290 nan 0.000 0.571 137 V N 1.133 121.074 119.914 0.045 0.000 2.255 137 V HA -0.183 3.937 4.120 -0.000 0.000 0.247 137 V C 2.980 179.048 176.094 -0.044 0.000 1.051 137 V CA 1.842 64.144 62.300 0.004 0.000 1.018 137 V CB -0.551 31.268 31.823 -0.006 0.000 0.641 137 V HN 0.362 nan 8.190 nan 0.000 0.445 138 L N -0.648 120.491 121.223 -0.139 0.000 2.046 138 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 138 L C 2.737 179.529 176.870 -0.130 0.000 1.077 138 L CA 1.374 56.028 54.840 -0.310 0.000 0.747 138 L CB -0.774 40.764 42.059 -0.869 0.000 0.896 138 L HN 0.320 nan 8.230 nan 0.000 0.432 139 E N -0.229 119.987 120.200 0.028 0.000 2.097 139 E HA -0.241 4.109 4.350 -0.000 0.000 0.196 139 E C 2.380 179.045 176.600 0.108 0.000 1.000 139 E CA 1.755 58.245 56.400 0.150 0.000 0.804 139 E CB -0.145 29.652 29.700 0.161 0.000 0.740 139 E HN 0.343 nan 8.360 nan 0.000 0.454 140 S N -0.465 115.274 115.700 0.065 0.000 2.425 140 S HA -0.047 4.423 4.470 -0.000 0.000 0.225 140 S C 1.592 176.216 174.600 0.041 0.000 1.024 140 S CA 0.776 59.007 58.200 0.051 0.000 0.951 140 S CB 0.214 63.437 63.200 0.039 0.000 0.796 140 S HN 0.182 nan 8.310 nan 0.000 0.498 141 Q N -1.222 118.597 119.800 0.031 0.000 2.185 141 Q HA 0.256 4.596 4.340 -0.000 0.000 0.234 141 Q C -0.714 175.296 176.000 0.016 0.000 0.819 141 Q CA -0.327 55.484 55.803 0.012 0.000 0.961 141 Q CB 0.675 29.409 28.738 -0.007 0.000 1.140 141 Q HN 0.632 nan 8.270 nan 0.000 0.492 142 Y N 1.061 121.307 120.300 -0.090 0.000 2.346 142 Y HA 0.319 4.869 4.550 -0.000 0.000 0.330 142 Y C -0.413 175.483 175.900 -0.008 0.000 1.178 142 Y CA 0.191 58.236 58.100 -0.091 0.000 1.331 142 Y CB 1.196 39.540 38.460 -0.193 0.000 1.253 142 Y HN -0.197 nan 8.280 nan 0.000 0.529 143 S N 3.883 119.112 115.700 -0.785 0.000 2.548 143 S HA 0.264 4.734 4.470 -0.000 0.000 0.276 143 S C 0.066 174.158 174.600 -0.848 0.000 1.129 143 S CA -0.734 57.124 58.200 -0.571 0.000 0.931 143 S CB 1.097 64.138 63.200 -0.265 0.000 1.068 143 S HN 0.855 nan 8.310 nan 0.000 0.480 144 E N 2.532 122.500 120.200 -0.387 0.000 2.338 144 E HA -0.098 4.252 4.350 -0.000 0.000 0.197 144 E C 0.796 177.313 176.600 -0.139 0.000 1.007 144 E CA 0.793 57.096 56.400 -0.162 0.000 0.849 144 E CB 0.003 29.729 29.700 0.043 0.000 0.774 144 E HN 0.545 nan 8.360 nan 0.000 0.506 145 K N 0.262 120.571 120.400 -0.151 0.000 2.444 145 K HA 0.135 4.455 4.320 -0.000 0.000 0.193 145 K C 0.696 177.227 176.600 -0.116 0.000 1.024 145 K CA -0.065 56.160 56.287 -0.103 0.000 1.077 145 K CB 0.137 32.591 32.500 -0.076 0.000 0.833 145 K HN 0.067 nan 8.250 nan 0.000 0.517 146 M N 1.728 121.223 119.600 -0.176 0.000 2.252 146 M HA -0.044 4.436 4.480 -0.000 0.000 0.321 146 M C 0.838 177.086 176.300 -0.087 0.000 1.070 146 M CA 0.410 55.624 55.300 -0.143 0.000 1.143 146 M CB 0.466 32.951 32.600 -0.192 0.000 1.498 146 M HN 0.160 nan 8.290 nan 0.000 0.445 147 T N -0.884 113.631 114.554 -0.065 0.000 2.816 147 T HA 0.233 4.583 4.350 -0.000 0.000 0.282 147 T C 1.095 175.772 174.700 -0.038 0.000 0.993 147 T CA -1.144 60.929 62.100 -0.044 0.000 0.994 147 T CB 0.849 69.695 68.868 -0.036 0.000 1.025 147 T HN 0.430 nan 8.240 nan 0.000 0.529 148 V N 1.173 121.071 119.914 -0.027 0.000 2.332 148 V HA -0.152 3.968 4.120 -0.000 0.000 0.248 148 V C 2.465 178.543 176.094 -0.026 0.000 1.055 148 V CA 2.158 64.445 62.300 -0.023 0.000 1.038 148 V CB -0.848 30.964 31.823 -0.019 0.000 0.651 148 V HN 0.865 nan 8.190 nan 0.000 0.450 149 D N -0.354 120.030 120.400 -0.027 0.000 2.144 149 D HA -0.139 4.501 4.640 -0.000 0.000 0.200 149 D C 2.252 178.534 176.300 -0.030 0.000 0.978 149 D CA 1.167 55.151 54.000 -0.027 0.000 0.833 149 D CB -0.130 40.655 40.800 -0.024 0.000 0.961 149 D HN 0.562 nan 8.370 nan 0.000 0.470 150 E N 0.153 120.331 120.200 -0.036 0.000 2.047 150 E HA -0.076 4.274 4.350 -0.000 0.000 0.191 150 E C 2.216 178.791 176.600 -0.042 0.000 0.987 150 E CA 0.981 57.355 56.400 -0.043 0.000 0.799 150 E CB -0.243 29.424 29.700 -0.056 0.000 0.752 150 E HN 0.260 nan 8.360 nan 0.000 0.449 151 G N 1.016 109.793 108.800 -0.038 0.000 2.440 151 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.218 151 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.218 151 G C 1.748 176.638 174.900 -0.016 0.000 1.154 151 G CA 0.902 45.992 45.100 -0.017 0.000 0.767 151 G HN 0.134 nan 8.290 nan 0.000 0.552 152 V N 1.217 121.117 119.914 -0.023 0.000 2.407 152 V HA -0.149 3.971 4.120 -0.000 0.000 0.248 152 V C 2.537 178.615 176.094 -0.028 0.000 1.055 152 V CA 2.155 64.438 62.300 -0.028 0.000 1.049 152 V CB -0.350 31.454 31.823 -0.031 0.000 0.662 152 V HN 0.279 nan 8.190 nan 0.000 0.455 153 D N -0.305 120.079 120.400 -0.028 0.000 2.144 153 D HA -0.115 4.525 4.640 -0.000 0.000 0.200 153 D C 1.958 178.241 176.300 -0.028 0.000 0.978 153 D CA 0.988 54.972 54.000 -0.027 0.000 0.833 153 D CB -0.206 40.578 40.800 -0.027 0.000 0.961 153 D HN 0.363 nan 8.370 nan 0.000 0.470 154 L N 1.161 122.367 121.223 -0.029 0.000 1.994 154 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 154 L C 2.419 179.267 176.870 -0.038 0.000 1.071 154 L CA 1.567 56.389 54.840 -0.031 0.000 0.745 154 L CB -0.791 41.255 42.059 -0.022 0.000 0.892 154 L HN 0.054 nan 8.230 nan 0.000 0.431 155 V N -2.125 117.767 119.914 -0.036 0.000 2.407 155 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 155 V C 2.427 178.499 176.094 -0.037 0.000 1.055 155 V CA 1.956 64.229 62.300 -0.045 0.000 1.049 155 V CB -0.985 30.814 31.823 -0.039 0.000 0.662 155 V HN 0.477 nan 8.190 nan 0.000 0.455 156 I N -0.037 120.514 120.570 -0.031 0.000 2.226 156 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 156 I C 3.105 179.207 176.117 -0.025 0.000 1.100 156 I CA 1.942 63.226 61.300 -0.027 0.000 1.374 156 I CB -0.445 37.540 38.000 -0.026 0.000 1.057 156 I HN 0.225 nan 8.210 nan 0.000 0.413 157 R N 0.683 121.168 120.500 -0.026 0.000 2.073 157 R HA -0.147 4.193 4.340 -0.000 0.000 0.234 157 R C 2.496 178.784 176.300 -0.020 0.000 1.134 157 R CA 1.576 57.663 56.100 -0.022 0.000 0.952 157 R CB -0.481 29.806 30.300 -0.022 0.000 0.850 157 R HN 0.369 nan 8.270 nan 0.000 0.433 158 A N 1.229 124.033 122.820 -0.027 0.000 1.883 158 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 158 A C 2.129 179.710 177.584 -0.005 0.000 1.186 158 A CA 1.369 53.391 52.037 -0.024 0.000 0.624 158 A CB -0.515 18.446 19.000 -0.065 0.000 0.822 158 A HN 0.210 nan 8.150 nan 0.000 0.444 159 I N -0.503 120.058 120.570 -0.014 0.000 2.439 159 I HA -0.155 4.015 4.170 -0.000 0.000 0.251 159 I C 2.521 178.630 176.117 -0.014 0.000 1.139 159 I CA 1.140 62.437 61.300 -0.005 0.000 1.438 159 I CB -0.323 37.671 38.000 -0.011 0.000 1.085 159 I HN 0.228 nan 8.210 nan 0.000 0.427 160 S N 1.058 116.745 115.700 -0.020 0.000 2.368 160 S HA -0.142 4.328 4.470 -0.000 0.000 0.225 160 S C 2.307 176.881 174.600 -0.043 0.000 1.030 160 S CA 1.366 59.548 58.200 -0.029 0.000 0.999 160 S CB -0.271 62.913 63.200 -0.026 0.000 0.844 160 S HN 0.535 nan 8.310 nan 0.000 0.459 161 A N 1.641 124.443 122.820 -0.031 0.000 1.902 161 A HA 0.050 4.370 4.320 -0.000 0.000 0.217 161 A C 2.360 179.879 177.584 -0.109 0.000 1.181 161 A CA 1.798 53.810 52.037 -0.042 0.000 0.623 161 A CB -1.123 17.885 19.000 0.014 0.000 0.818 161 A HN 0.521 nan 8.150 nan 0.000 0.443 162 A N -0.256 122.537 122.820 -0.045 0.000 1.933 162 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 162 A C 2.083 179.566 177.584 -0.169 0.000 1.175 162 A CA 1.847 53.838 52.037 -0.076 0.000 0.628 162 A CB -0.420 18.648 19.000 0.113 0.000 0.814 162 A HN 0.553 nan 8.150 nan 0.000 0.444 163 K N -0.620 119.722 120.400 -0.098 0.000 2.148 163 K HA -0.104 4.216 4.320 -0.000 0.000 0.204 163 K C 2.133 178.653 176.600 -0.134 0.000 1.050 163 K CA 1.174 57.407 56.287 -0.090 0.000 0.942 163 K CB -0.061 32.409 32.500 -0.051 0.000 0.724 163 K HN 0.381 nan 8.250 nan 0.000 0.446 164 Q N 0.091 119.793 119.800 -0.163 0.000 2.230 164 Q HA -0.041 4.299 4.340 -0.000 0.000 0.202 164 Q C 1.516 177.373 176.000 -0.238 0.000 0.963 164 Q CA 1.133 56.839 55.803 -0.162 0.000 0.866 164 Q CB 0.328 28.988 28.738 -0.130 0.000 0.931 164 Q HN 0.176 nan 8.270 nan 0.000 0.452 165 R N -0.003 120.231 120.500 -0.443 0.000 2.404 165 R HA 0.133 4.473 4.340 -0.000 0.000 0.237 165 R C -0.294 175.664 176.300 -0.569 0.000 0.907 165 R CA 0.070 55.788 56.100 -0.637 0.000 1.063 165 R CB 0.593 30.189 30.300 -1.174 0.000 1.134 165 R HN 0.059 nan 8.270 nan 0.000 0.529 166 D N 0.358 120.527 120.400 -0.385 0.000 2.462 166 D HA 0.066 4.706 4.640 -0.000 0.000 0.245 166 D C 0.718 176.993 176.300 -0.041 0.000 1.122 166 D CA -0.233 53.706 54.000 -0.103 0.000 0.864 166 D CB 1.329 42.162 40.800 0.054 0.000 1.098 166 D HN -0.056 nan 8.370 nan 0.000 0.541 167 S N 2.192 117.887 115.700 -0.008 0.000 2.555 167 S HA -0.012 4.458 4.470 -0.000 0.000 0.230 167 S C 1.616 176.232 174.600 0.026 0.000 0.978 167 S CA 0.411 58.612 58.200 0.001 0.000 0.934 167 S CB 0.060 63.265 63.200 0.008 0.000 0.766 167 S HN 0.411 nan 8.310 nan 0.000 0.533 168 A N 0.534 123.381 122.820 0.045 0.000 2.307 168 A HA 0.539 4.859 4.320 -0.000 0.000 0.218 168 A C 0.748 178.364 177.584 0.053 0.000 1.228 168 A CA -0.315 51.756 52.037 0.057 0.000 0.857 168 A CB -0.006 19.037 19.000 0.071 0.000 0.897 168 A HN 0.388 nan 8.150 nan 0.000 0.495 169 S N -1.075 114.647 115.700 0.037 0.000 2.513 169 S HA 0.778 5.248 4.470 -0.000 0.000 0.299 169 S C 0.068 174.675 174.600 0.011 0.000 1.087 169 S CA 0.009 58.228 58.200 0.031 0.000 1.012 169 S CB 1.874 65.094 63.200 0.034 0.000 1.044 169 S HN 1.003 nan 8.310 nan 0.000 0.485 170 G N 0.116 108.924 108.800 0.014 0.000 2.342 170 G HA2 0.646 4.606 3.960 -0.000 0.000 0.297 170 G HA3 0.646 4.606 3.960 -0.000 0.000 0.297 170 G C -0.268 174.638 174.900 0.010 0.000 1.313 170 G CA 0.387 45.490 45.100 0.006 0.000 0.830 170 G HN 1.461 nan 8.290 nan 0.000 0.506 171 G N -1.194 107.610 108.800 0.006 0.000 2.725 171 G HA2 0.310 4.270 3.960 -0.000 0.000 0.220 171 G HA3 0.310 4.270 3.960 -0.000 0.000 0.220 171 G C 0.078 174.977 174.900 -0.001 0.000 1.357 171 G CA 0.452 45.556 45.100 0.007 0.000 0.866 171 G HN 1.949 nan 8.290 nan 0.000 0.548 172 M N 0.089 119.687 119.600 -0.003 0.000 2.243 172 M HA 0.601 5.081 4.480 -0.000 0.000 0.341 172 M C 0.585 176.877 176.300 -0.014 0.000 1.130 172 M CA -0.530 54.764 55.300 -0.010 0.000 1.162 172 M CB 0.161 32.755 32.600 -0.011 0.000 1.497 172 M HN 0.434 nan 8.290 nan 0.000 0.456 173 I N 3.664 124.224 120.570 -0.017 0.000 2.371 173 I HA 0.152 4.322 4.170 -0.000 0.000 0.290 173 I C -0.495 175.605 176.117 -0.028 0.000 1.028 173 I CA -0.370 60.917 61.300 -0.021 0.000 1.345 173 I CB 0.688 38.676 38.000 -0.021 0.000 1.407 173 I HN 0.572 nan 8.210 nan 0.000 0.501 174 D N 5.720 126.099 120.400 -0.034 0.000 2.232 174 D HA 0.472 5.112 4.640 -0.000 0.000 0.242 174 D C -0.767 175.507 176.300 -0.044 0.000 1.093 174 D CA 0.089 54.062 54.000 -0.044 0.000 0.845 174 D CB 1.692 42.457 40.800 -0.058 0.000 1.124 174 D HN 0.054 nan 8.370 nan 0.000 0.467 175 V N 1.312 121.195 119.914 -0.052 0.000 2.735 175 V HA 0.874 4.994 4.120 -0.000 0.000 0.310 175 V C -0.309 175.722 176.094 -0.105 0.000 1.061 175 V CA -0.931 61.330 62.300 -0.066 0.000 0.913 175 V CB 1.840 33.629 31.823 -0.058 0.000 1.005 175 V HN 0.649 nan 8.190 nan 0.000 0.428 176 A N 3.226 125.952 122.820 -0.157 0.000 2.414 176 A HA 0.922 5.242 4.320 -0.000 0.000 0.306 176 A C -1.173 176.241 177.584 -0.283 0.000 1.054 176 A CA -0.593 51.249 52.037 -0.325 0.000 0.724 176 A CB 1.952 20.578 19.000 -0.623 0.000 1.267 176 A HN 0.699 nan 8.150 nan 0.000 0.418 177 V N 2.592 122.333 119.914 -0.288 0.000 2.555 177 V HA 0.518 4.638 4.120 -0.000 0.000 0.302 177 V C -0.569 175.418 176.094 -0.178 0.000 1.038 177 V CA -0.233 61.966 62.300 -0.168 0.000 0.887 177 V CB 1.446 33.213 31.823 -0.094 0.000 0.991 177 V HN 0.712 nan 8.190 nan 0.000 0.434 178 I N 4.344 124.870 120.570 -0.074 0.000 2.418 178 I HA 0.619 4.789 4.170 -0.000 0.000 0.287 178 I C 0.153 176.320 176.117 0.083 0.000 1.008 178 I CA -0.157 61.162 61.300 0.031 0.000 1.104 178 I CB 2.137 40.209 38.000 0.120 0.000 1.264 178 I HN 0.784 nan 8.210 nan 0.000 0.438 179 T N 0.983 115.614 114.554 0.127 0.000 2.916 179 T HA 0.488 4.838 4.350 -0.000 0.000 0.292 179 T C 0.583 175.399 174.700 0.193 0.000 1.064 179 T CA -0.839 61.328 62.100 0.111 0.000 1.011 179 T CB 2.463 71.370 68.868 0.064 0.000 1.152 179 T HN 0.504 nan 8.240 nan 0.000 0.510 180 R N 0.575 121.113 120.500 0.064 0.000 2.066 180 R HA 0.088 4.428 4.340 -0.000 0.000 0.232 180 R C 2.389 178.777 176.300 0.147 0.000 1.131 180 R CA 1.597 57.700 56.100 0.005 0.000 0.955 180 R CB -0.426 29.798 30.300 -0.128 0.000 0.851 180 R HN 0.777 nan 8.270 nan 0.000 0.432 181 K N 0.060 120.513 120.400 0.089 0.000 2.000 181 K HA -0.197 4.122 4.320 -0.000 0.000 0.218 181 K C 0.401 177.072 176.600 0.117 0.000 1.053 181 K CA 2.475 58.813 56.287 0.086 0.000 0.946 181 K CB -0.071 32.459 32.500 0.049 0.000 0.723 181 K HN 0.274 nan 8.250 nan 0.000 0.446 182 D N -0.916 119.554 120.400 0.117 0.000 2.395 182 D HA 0.204 4.844 4.640 -0.000 0.000 0.213 182 D C 0.544 176.909 176.300 0.110 0.000 1.110 182 D CA 0.447 54.504 54.000 0.095 0.000 0.835 182 D CB 0.957 41.789 40.800 0.053 0.000 0.965 182 D HN 0.492 nan 8.370 nan 0.000 0.505 183 G N 1.359 110.288 108.800 0.215 0.000 2.564 183 G HA2 -0.349 3.610 3.960 -0.000 0.000 0.273 183 G HA3 -0.349 3.610 3.960 -0.000 0.000 0.273 183 G C -0.499 174.490 174.900 0.148 0.000 1.242 183 G CA -0.321 44.859 45.100 0.133 0.000 0.951 183 G HN 0.325 nan 8.290 nan 0.000 0.564 184 Y N 0.814 121.084 120.300 -0.050 0.000 2.486 184 Y HA 0.508 5.058 4.550 -0.000 0.000 0.348 184 Y C 0.340 176.234 175.900 -0.011 0.000 1.000 184 Y CA -0.412 57.684 58.100 -0.007 0.000 1.253 184 Y CB 0.631 39.077 38.460 -0.023 0.000 1.140 184 Y HN 0.490 nan 8.280 nan 0.000 0.526 185 V N 7.310 127.120 119.914 -0.173 0.000 2.378 185 V HA 0.211 4.331 4.120 -0.000 0.000 0.288 185 V C -0.285 175.678 176.094 -0.218 0.000 1.016 185 V CA -1.045 61.197 62.300 -0.097 0.000 0.840 185 V CB 1.403 33.197 31.823 -0.048 0.000 0.994 185 V HN 0.671 nan 8.190 nan 0.000 0.431 186 Q N 4.467 124.223 119.800 -0.073 0.000 2.286 186 Q HA 0.341 4.681 4.340 -0.000 0.000 0.265 186 Q C -0.482 175.489 176.000 -0.048 0.000 1.080 186 Q CA -0.323 55.443 55.803 -0.061 0.000 0.906 186 Q CB 0.629 29.400 28.738 0.056 0.000 1.227 186 Q HN 0.650 nan 8.270 nan 0.000 0.409 187 L N 7.100 128.282 121.223 -0.069 0.000 2.525 187 L HA 0.124 4.464 4.340 -0.000 0.000 0.278 187 L C -1.736 175.116 176.870 -0.031 0.000 1.218 187 L CA -1.433 53.379 54.840 -0.047 0.000 0.878 187 L CB -0.264 41.764 42.059 -0.051 0.000 1.127 187 L HN 0.508 nan 8.230 nan 0.000 0.492 188 P HA -0.015 nan 4.420 nan 0.000 0.271 188 P C 0.611 177.900 177.300 -0.018 0.000 1.218 188 P CA -0.284 62.807 63.100 -0.016 0.000 0.780 188 P CB 0.863 32.556 31.700 -0.012 0.000 0.901 189 T N 0.141 114.686 114.554 -0.016 0.000 2.881 189 T HA -0.178 4.172 4.350 -0.000 0.000 0.270 189 T C 1.243 175.934 174.700 -0.015 0.000 1.068 189 T CA 1.962 64.052 62.100 -0.017 0.000 1.131 189 T CB -0.791 68.068 68.868 -0.016 0.000 0.871 189 T HN 0.522 nan 8.240 nan 0.000 0.479 190 D N 0.361 120.754 120.400 -0.013 0.000 2.183 190 D HA -0.145 4.495 4.640 -0.000 0.000 0.203 190 D C 2.085 178.377 176.300 -0.013 0.000 0.969 190 D CA 1.176 55.169 54.000 -0.011 0.000 0.842 190 D CB -0.896 39.898 40.800 -0.009 0.000 0.957 190 D HN 0.594 nan 8.370 nan 0.000 0.484 191 Q N -0.307 119.484 119.800 -0.015 0.000 2.119 191 Q HA -0.108 4.232 4.340 -0.000 0.000 0.201 191 Q C 1.938 177.927 176.000 -0.019 0.000 0.972 191 Q CA 0.879 56.672 55.803 -0.017 0.000 0.847 191 Q CB 0.057 28.784 28.738 -0.018 0.000 0.903 191 Q HN 0.232 nan 8.270 nan 0.000 0.433 192 I N 1.123 121.681 120.570 -0.020 0.000 2.202 192 I HA -0.214 3.956 4.170 -0.000 0.000 0.242 192 I C 2.070 178.176 176.117 -0.019 0.000 1.091 192 I CA 1.395 62.682 61.300 -0.022 0.000 1.368 192 I CB -1.278 36.708 38.000 -0.024 0.000 1.058 192 I HN 0.294 nan 8.210 nan 0.000 0.410 193 E N 0.603 120.793 120.200 -0.016 0.000 2.085 193 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 193 E C 2.338 178.930 176.600 -0.014 0.000 0.994 193 E CA 1.890 58.282 56.400 -0.014 0.000 0.801 193 E CB -0.112 29.580 29.700 -0.012 0.000 0.743 193 E HN 0.414 nan 8.360 nan 0.000 0.453 194 S N 0.695 116.387 115.700 -0.013 0.000 2.370 194 S HA -0.200 4.270 4.470 -0.000 0.000 0.226 194 S C 1.908 176.500 174.600 -0.014 0.000 1.033 194 S CA 1.216 59.409 58.200 -0.013 0.000 1.011 194 S CB -0.113 63.080 63.200 -0.012 0.000 0.852 194 S HN 0.166 nan 8.310 nan 0.000 0.457 195 R N 0.186 120.676 120.500 -0.016 0.000 2.115 195 R HA 0.107 4.447 4.340 -0.000 0.000 0.230 195 R C 2.336 178.625 176.300 -0.017 0.000 1.111 195 R CA 1.518 57.608 56.100 -0.017 0.000 0.976 195 R CB -0.523 29.765 30.300 -0.020 0.000 0.870 195 R HN 0.479 nan 8.270 nan 0.000 0.445 196 I N 0.748 121.308 120.570 -0.017 0.000 2.179 196 I HA -0.301 3.869 4.170 -0.000 0.000 0.242 196 I C 2.464 178.573 176.117 -0.015 0.000 1.088 196 I CA 1.502 62.792 61.300 -0.016 0.000 1.357 196 I CB -0.214 37.776 38.000 -0.016 0.000 1.051 196 I HN 0.138 nan 8.210 nan 0.000 0.409 197 R N 0.758 121.250 120.500 -0.013 0.000 2.070 197 R HA -0.214 4.126 4.340 -0.000 0.000 0.233 197 R C 2.320 178.613 176.300 -0.012 0.000 1.137 197 R CA 1.473 57.565 56.100 -0.012 0.000 0.945 197 R CB -0.504 29.789 30.300 -0.011 0.000 0.845 197 R HN 0.297 nan 8.270 nan 0.000 0.430 198 K N 1.172 121.564 120.400 -0.013 0.000 2.286 198 K HA -0.143 4.177 4.320 -0.000 0.000 0.203 198 K C 1.594 178.186 176.600 -0.013 0.000 1.045 198 K CA 1.244 57.524 56.287 -0.013 0.000 0.935 198 K CB 0.054 32.545 32.500 -0.013 0.000 0.737 198 K HN 0.182 nan 8.250 nan 0.000 0.460 199 L N -0.873 120.341 121.223 -0.014 0.000 2.590 199 L HA 0.215 4.555 4.340 -0.000 0.000 0.227 199 L C 0.818 177.680 176.870 -0.013 0.000 1.099 199 L CA 0.344 55.175 54.840 -0.015 0.000 0.872 199 L CB 0.722 42.771 42.059 -0.016 0.000 1.088 199 L HN 0.443 nan 8.230 nan 0.000 0.479 200 G N 0.709 109.501 108.800 -0.013 0.000 2.204 200 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.244 200 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.244 200 G C -0.392 174.500 174.900 -0.014 0.000 1.062 200 G CA -0.330 44.762 45.100 -0.012 0.000 0.798 200 G HN 0.023 nan 8.290 nan 0.000 0.496 201 L N 0.178 121.392 121.223 -0.015 0.000 2.347 201 L HA 0.838 5.178 4.340 -0.000 0.000 0.268 201 L C 1.263 178.123 176.870 -0.017 0.000 1.019 201 L CA -1.160 53.670 54.840 -0.017 0.000 0.806 201 L CB 1.128 43.176 42.059 -0.018 0.000 1.339 201 L HN 0.374 nan 8.230 nan 0.000 0.463 202 I N -2.044 118.514 120.570 -0.020 0.000 4.222 202 I HA 0.537 4.707 4.170 -0.000 0.000 0.237 202 I C 0.194 176.299 176.117 -0.020 0.000 0.983 202 I CA -0.938 60.350 61.300 -0.019 0.000 1.516 202 I CB 0.826 38.815 38.000 -0.018 0.000 1.243 202 I HN 0.525 nan 8.210 nan 0.000 0.394 203 L N 0.000 121.211 121.223 -0.020 0.000 2.949 203 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 203 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 203 L CB 0.000 42.047 42.059 -0.021 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502