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 2wv0_1_F DATA FIRST_RESID 1 DATA SEQUENCE MNINKQSPIP IYYQIMEQLK TQIKNGELQP DMPLPSEREY AEQFGISRMT DATA SEQUENCE VRQALSNLVN EGLLYRXXXX XTFVSKPKME QALQGLTSFT EDMKSRGMTP DATA SEQUENCE GSRLIDYQLI DSTEELAAIL GCGHPSSIHK ITRVRLANDI PMAIESSHIP DATA SEQUENCE FELAGELNES HFQSSIYDHI ERYNSIPISR AKQELEPSAA TTEEANILGI DATA SEQUENCE QKGAPVLLIK RTTYLQNGTA FEHAKSVYRG DRYTFVHYMD RL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.389 176.300 0.149 0.000 1.140 1 M CA 0.000 55.386 55.300 0.143 0.000 0.988 1 M CB 0.000 32.758 32.600 0.263 0.000 1.302 2 N N 2.127 120.913 118.700 0.143 0.000 2.310 2 N HA 0.872 5.612 4.740 -0.000 0.000 0.292 2 N C -1.794 173.787 175.510 0.119 0.000 1.049 2 N CA -0.580 52.548 53.050 0.130 0.000 0.849 2 N CB 2.411 40.943 38.487 0.076 0.000 1.532 2 N HN 0.614 nan 8.380 nan 0.000 0.479 3 I N 1.123 121.776 120.570 0.139 0.000 2.493 3 I HA 0.395 4.565 4.170 -0.000 0.000 0.298 3 I C -0.711 175.430 176.117 0.040 0.000 0.998 3 I CA -0.935 60.399 61.300 0.057 0.000 1.137 3 I CB 1.778 39.795 38.000 0.028 0.000 1.310 3 I HN 0.605 nan 8.210 nan 0.000 0.445 4 N N 5.956 124.659 118.700 0.006 0.000 2.558 4 N HA 0.138 4.878 4.740 -0.000 0.000 0.242 4 N C 0.581 176.089 175.510 -0.004 0.000 0.979 4 N CA -0.158 52.896 53.050 0.006 0.000 0.931 4 N CB 1.862 40.349 38.487 -0.000 0.000 1.122 4 N HN 0.633 nan 8.380 nan 0.000 0.508 5 K N 1.378 121.782 120.400 0.007 0.000 2.283 5 K HA -0.069 4.251 4.320 -0.000 0.000 0.202 5 K C 1.498 178.098 176.600 0.000 0.000 1.048 5 K CA 1.056 57.346 56.287 0.005 0.000 0.948 5 K CB -0.135 32.376 32.500 0.017 0.000 0.742 5 K HN 0.386 nan 8.250 nan 0.000 0.458 6 Q N 0.187 119.988 119.800 0.000 0.000 2.425 6 Q HA 0.108 4.448 4.340 -0.000 0.000 0.204 6 Q C 0.500 176.494 176.000 -0.011 0.000 0.933 6 Q CA 0.139 55.940 55.803 -0.003 0.000 0.939 6 Q CB 0.115 28.853 28.738 0.000 0.000 1.044 6 Q HN 0.495 nan 8.270 nan 0.000 0.513 7 S N 2.055 117.746 115.700 -0.016 0.000 2.564 7 S HA 0.090 4.560 4.470 -0.000 0.000 0.278 7 S C -1.295 173.283 174.600 -0.037 0.000 1.333 7 S CA -1.212 56.972 58.200 -0.027 0.000 1.048 7 S CB 0.791 63.973 63.200 -0.031 0.000 0.900 7 S HN 0.076 nan 8.310 nan 0.000 0.505 8 P HA -0.037 nan 4.420 nan 0.000 0.223 8 P C 0.056 177.304 177.300 -0.087 0.000 1.144 8 P CA 0.788 63.855 63.100 -0.056 0.000 0.783 8 P CB -0.135 31.530 31.700 -0.057 0.000 0.771 9 I N 2.182 122.689 120.570 -0.104 0.000 2.452 9 I HA 0.117 4.287 4.170 -0.000 0.000 0.287 9 I C -1.915 174.128 176.117 -0.123 0.000 1.079 9 I CA -2.336 58.864 61.300 -0.167 0.000 1.387 9 I CB -0.000 37.903 38.000 -0.161 0.000 1.404 9 I HN -0.199 nan 8.210 nan 0.000 0.522 10 P HA -0.065 nan 4.420 nan 0.000 0.266 10 P C 0.956 178.231 177.300 -0.042 0.000 1.186 10 P CA -0.030 63.056 63.100 -0.024 0.000 0.767 10 P CB 0.480 32.219 31.700 0.066 0.000 0.820 11 I N 2.058 122.635 120.570 0.011 0.000 2.127 11 I HA -0.261 3.909 4.170 -0.000 0.000 0.241 11 I C 2.295 178.367 176.117 -0.076 0.000 1.075 11 I CA 2.140 63.415 61.300 -0.042 0.000 1.334 11 I CB -1.795 36.191 38.000 -0.024 0.000 1.040 11 I HN 0.524 nan 8.210 nan 0.000 0.405 12 Y N 0.039 120.306 120.300 -0.056 0.000 2.315 12 Y HA -0.287 4.263 4.550 -0.000 0.000 0.288 12 Y C 2.664 178.534 175.900 -0.050 0.000 1.154 12 Y CA 1.348 59.403 58.100 -0.074 0.000 1.229 12 Y CB -1.387 37.051 38.460 -0.037 0.000 0.980 12 Y HN 0.117 nan 8.280 nan 0.000 0.540 13 Y N 1.386 121.077 120.300 -1.014 0.000 2.220 13 Y HA -0.163 4.387 4.550 -0.000 0.000 0.291 13 Y C 2.497 178.158 175.900 -0.398 0.000 1.129 13 Y CA 1.860 59.469 58.100 -0.819 0.000 1.161 13 Y CB -0.190 37.832 38.460 -0.730 0.000 0.997 13 Y HN 0.237 nan 8.280 nan 0.000 0.522 14 Q N -0.078 119.654 119.800 -0.113 0.000 2.084 14 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 14 Q C 2.239 178.114 176.000 -0.208 0.000 0.978 14 Q CA 2.076 57.808 55.803 -0.117 0.000 0.844 14 Q CB -0.227 28.439 28.738 -0.120 0.000 0.898 14 Q HN 0.548 nan 8.270 nan 0.000 0.426 15 I N 0.518 120.904 120.570 -0.306 0.000 2.127 15 I HA -0.336 3.834 4.170 -0.000 0.000 0.241 15 I C 2.490 178.456 176.117 -0.252 0.000 1.075 15 I CA 1.281 62.364 61.300 -0.362 0.000 1.334 15 I CB -0.285 37.449 38.000 -0.443 0.000 1.040 15 I HN 0.266 nan 8.210 nan 0.000 0.405 16 M N -0.158 119.289 119.600 -0.255 0.000 2.088 16 M HA -0.291 4.189 4.480 -0.000 0.000 0.256 16 M C 2.335 178.509 176.300 -0.210 0.000 1.071 16 M CA 1.927 57.084 55.300 -0.238 0.000 1.097 16 M CB -0.572 31.829 32.600 -0.332 0.000 1.315 16 M HN 0.117 nan 8.290 nan 0.000 0.406 17 E N 0.294 120.354 120.200 -0.233 0.000 2.110 17 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 17 E C 1.926 178.476 176.600 -0.084 0.000 0.988 17 E CA 1.473 57.781 56.400 -0.153 0.000 0.804 17 E CB -0.015 29.617 29.700 -0.113 0.000 0.745 17 E HN 0.509 nan 8.360 nan 0.000 0.458 18 Q N -0.632 119.121 119.800 -0.078 0.000 2.163 18 Q HA 0.014 4.354 4.340 -0.000 0.000 0.198 18 Q C 2.332 178.325 176.000 -0.012 0.000 0.954 18 Q CA 0.714 56.501 55.803 -0.027 0.000 0.851 18 Q CB 0.006 28.744 28.738 -0.001 0.000 0.928 18 Q HN 0.299 nan 8.270 nan 0.000 0.459 19 L N 0.963 122.162 121.223 -0.041 0.000 2.042 19 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 19 L C 2.333 179.195 176.870 -0.013 0.000 1.076 19 L CA 1.371 56.197 54.840 -0.024 0.000 0.749 19 L CB -0.417 41.600 42.059 -0.070 0.000 0.893 19 L HN 0.176 nan 8.230 nan 0.000 0.432 20 K N -0.664 119.714 120.400 -0.035 0.000 2.103 20 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 20 K C 2.063 178.659 176.600 -0.007 0.000 1.048 20 K CA 1.800 58.073 56.287 -0.025 0.000 0.930 20 K CB -0.237 32.235 32.500 -0.046 0.000 0.716 20 K HN 0.346 nan 8.250 nan 0.000 0.444 21 T N 1.350 115.901 114.554 -0.005 0.000 2.737 21 T HA -0.154 4.196 4.350 -0.000 0.000 0.265 21 T C 1.841 176.551 174.700 0.017 0.000 1.038 21 T CA 1.199 63.304 62.100 0.007 0.000 1.144 21 T CB -0.122 68.752 68.868 0.010 0.000 0.866 21 T HN 0.292 nan 8.240 nan 0.000 0.434 22 Q N 0.157 119.972 119.800 0.025 0.000 2.124 22 Q HA 0.005 4.345 4.340 -0.000 0.000 0.202 22 Q C 2.289 178.307 176.000 0.031 0.000 0.977 22 Q CA 1.124 56.947 55.803 0.034 0.000 0.850 22 Q CB -0.352 28.417 28.738 0.051 0.000 0.901 22 Q HN 0.526 nan 8.270 nan 0.000 0.429 23 I N 0.666 121.252 120.570 0.027 0.000 2.252 23 I HA -0.275 3.894 4.170 -0.000 0.000 0.245 23 I C 2.781 178.911 176.117 0.022 0.000 1.102 23 I CA 1.519 62.836 61.300 0.028 0.000 1.385 23 I CB -0.401 37.616 38.000 0.028 0.000 1.064 23 I HN 0.171 nan 8.210 nan 0.000 0.414 24 K N 0.822 121.232 120.400 0.016 0.000 2.097 24 K HA -0.147 4.173 4.320 -0.000 0.000 0.205 24 K C 1.837 178.445 176.600 0.014 0.000 1.050 24 K CA 1.835 58.129 56.287 0.013 0.000 0.938 24 K CB -2.148 30.358 32.500 0.010 0.000 0.718 24 K HN 0.622 nan 8.250 nan 0.000 0.442 25 N N -0.560 118.150 118.700 0.016 0.000 2.416 25 N HA 0.286 5.026 4.740 -0.000 0.000 0.177 25 N C 1.977 177.497 175.510 0.017 0.000 1.036 25 N CA 1.450 54.509 53.050 0.016 0.000 0.901 25 N CB -0.042 38.456 38.487 0.018 0.000 0.976 25 N HN 1.286 nan 8.380 nan 0.000 0.444 26 G N -0.694 108.118 108.800 0.020 0.000 2.201 26 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.212 26 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.212 26 G C 0.804 175.718 174.900 0.024 0.000 0.994 26 G CA 0.649 45.762 45.100 0.022 0.000 0.644 26 G HN 0.524 nan 8.290 nan 0.000 0.508 27 E N -0.624 119.591 120.200 0.025 0.000 2.209 27 E HA 0.055 4.405 4.350 -0.000 0.000 0.196 27 E C 0.840 177.458 176.600 0.030 0.000 0.993 27 E CA 0.839 57.255 56.400 0.026 0.000 0.819 27 E CB -0.008 29.710 29.700 0.031 0.000 0.745 27 E HN 0.398 nan 8.360 nan 0.000 0.477 28 L N 1.189 122.434 121.223 0.036 0.000 2.435 28 L HA 0.262 4.602 4.340 -0.000 0.000 0.253 28 L C 0.082 176.980 176.870 0.046 0.000 1.087 28 L CA -0.286 54.579 54.840 0.041 0.000 0.950 28 L CB 0.068 42.156 42.059 0.049 0.000 1.304 28 L HN -0.045 nan 8.230 nan 0.000 0.453 29 Q N 3.219 123.046 119.800 0.045 0.000 2.361 29 Q HA 0.378 4.718 4.340 -0.000 0.000 0.276 29 Q C -2.315 173.730 176.000 0.075 0.000 1.022 29 Q CA -1.100 54.734 55.803 0.051 0.000 0.898 29 Q CB -0.991 27.773 28.738 0.044 0.000 1.246 29 Q HN 0.393 nan 8.270 nan 0.000 0.410 30 P HA 0.034 nan 4.420 nan 0.000 0.267 30 P C -0.233 177.155 177.300 0.146 0.000 1.201 30 P CA 0.638 63.805 63.100 0.111 0.000 0.775 30 P CB 0.513 32.263 31.700 0.083 0.000 0.854 31 D N -1.828 118.710 120.400 0.229 0.000 2.880 31 D HA -0.157 4.483 4.640 -0.000 0.000 0.198 31 D C 0.185 176.673 176.300 0.313 0.000 1.059 31 D CA 1.364 55.532 54.000 0.280 0.000 1.019 31 D CB -0.941 39.956 40.800 0.161 0.000 1.112 31 D HN 0.296 nan 8.370 nan 0.000 0.424 32 M N 0.561 120.310 119.600 0.249 0.000 2.250 32 M HA 0.280 4.760 4.480 -0.000 0.000 0.344 32 M C -1.891 174.525 176.300 0.193 0.000 1.150 32 M CA -1.576 53.860 55.300 0.227 0.000 1.147 32 M CB -0.029 32.635 32.600 0.107 0.000 1.498 32 M HN -0.151 nan 8.290 nan 0.000 0.461 33 P HA 0.366 nan 4.420 nan 0.000 0.274 33 P C -1.195 175.945 177.300 -0.267 0.000 1.237 33 P CA -0.444 62.371 63.100 -0.474 0.000 0.793 33 P CB 0.533 31.999 31.700 -0.390 0.000 0.977 34 L N -0.492 120.543 121.223 -0.313 0.000 2.256 34 L HA 0.811 5.151 4.340 -0.000 0.000 0.261 34 L C -2.592 174.147 176.870 -0.219 0.000 1.022 34 L CA -2.893 51.851 54.840 -0.160 0.000 0.828 34 L CB -1.542 40.511 42.059 -0.011 0.000 1.374 34 L HN 0.142 nan 8.230 nan 0.000 0.436 35 P HA 0.210 nan 4.420 nan 0.000 0.266 35 P C -0.421 176.663 177.300 -0.359 0.000 1.193 35 P CA -0.187 62.606 63.100 -0.512 0.000 0.770 35 P CB 0.321 31.371 31.700 -1.083 0.000 0.836 36 S N 0.231 115.784 115.700 -0.245 0.000 2.617 36 S HA 0.069 4.539 4.470 -0.000 0.000 0.259 36 S C 1.253 175.859 174.600 0.011 0.000 1.301 36 S CA -0.401 57.741 58.200 -0.097 0.000 0.984 36 S CB 0.541 63.691 63.200 -0.084 0.000 0.954 36 S HN 0.547 nan 8.310 nan 0.000 0.572 37 E N 0.707 120.947 120.200 0.066 0.000 2.085 37 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 37 E C 2.753 179.417 176.600 0.108 0.000 0.994 37 E CA 1.505 57.978 56.400 0.122 0.000 0.801 37 E CB -0.366 29.378 29.700 0.074 0.000 0.743 37 E HN 0.730 nan 8.360 nan 0.000 0.453 38 R N 0.401 120.927 120.500 0.043 0.000 2.066 38 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 38 R C 2.212 178.516 176.300 0.006 0.000 1.131 38 R CA 2.156 58.272 56.100 0.026 0.000 0.955 38 R CB -1.957 28.343 30.300 0.000 0.000 0.851 38 R HN 0.442 nan 8.270 nan 0.000 0.432 39 E N -0.175 119.993 120.200 -0.054 0.000 2.118 39 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 39 E C 2.009 178.523 176.600 -0.142 0.000 0.992 39 E CA 1.373 57.690 56.400 -0.138 0.000 0.804 39 E CB -0.692 28.864 29.700 -0.239 0.000 0.741 39 E HN 0.808 nan 8.360 nan 0.000 0.458 40 Y N 0.284 120.561 120.300 -0.039 0.000 2.220 40 Y HA 0.207 4.757 4.550 -0.000 0.000 0.291 40 Y C 3.035 178.982 175.900 0.079 0.000 1.129 40 Y CA 0.673 58.764 58.100 -0.015 0.000 1.161 40 Y CB -0.742 37.819 38.460 0.169 0.000 0.997 40 Y HN 0.331 nan 8.280 nan 0.000 0.522 41 A N 0.262 123.250 122.820 0.280 0.000 1.908 41 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 41 A C 2.214 179.881 177.584 0.139 0.000 1.181 41 A CA 2.332 54.504 52.037 0.226 0.000 0.627 41 A CB -1.130 17.957 19.000 0.145 0.000 0.818 41 A HN 0.478 nan 8.150 nan 0.000 0.445 42 E N -1.533 118.700 120.200 0.056 0.000 2.106 42 E HA -0.085 4.265 4.350 -0.000 0.000 0.192 42 E C 2.256 178.837 176.600 -0.033 0.000 0.984 42 E CA 2.176 58.581 56.400 0.008 0.000 0.806 42 E CB -1.387 28.300 29.700 -0.022 0.000 0.750 42 E HN 0.937 nan 8.360 nan 0.000 0.458 43 Q N -0.447 119.279 119.800 -0.122 0.000 2.020 43 Q HA 0.003 4.343 4.340 -0.000 0.000 0.202 43 Q C 2.163 178.034 176.000 -0.216 0.000 0.982 43 Q CA 1.761 57.410 55.803 -0.256 0.000 0.838 43 Q CB -0.916 27.534 28.738 -0.479 0.000 0.899 43 Q HN 0.750 nan 8.270 nan 0.000 0.423 44 F N -0.218 119.776 119.950 0.074 0.000 2.456 44 F HA 0.374 4.901 4.527 0.000 0.000 0.298 44 F C 1.830 177.652 175.800 0.038 0.000 1.104 44 F CA 0.691 58.723 58.000 0.053 0.000 1.435 44 F CB -0.095 38.935 39.000 0.051 0.000 1.078 44 F HN 0.456 nan 8.300 nan 0.000 0.546 45 G N 1.528 110.441 108.800 0.188 0.000 2.248 45 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.252 45 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.252 45 G C -0.014 174.962 174.900 0.126 0.000 1.085 45 G CA 0.291 45.463 45.100 0.120 0.000 0.845 45 G HN 0.535 nan 8.290 nan 0.000 0.494 46 I N -3.463 117.202 120.570 0.158 0.000 3.322 46 I HA 0.899 5.069 4.170 -0.000 0.000 0.313 46 I C 0.478 176.656 176.117 0.101 0.000 1.129 46 I CA -1.119 60.253 61.300 0.120 0.000 0.963 46 I CB 1.600 39.670 38.000 0.118 0.000 1.273 46 I HN 0.159 nan 8.210 nan 0.000 0.473 47 S N 0.298 116.042 115.700 0.074 0.000 2.564 47 S HA 0.268 4.738 4.470 -0.000 0.000 0.278 47 S C 1.063 175.705 174.600 0.071 0.000 1.333 47 S CA -0.178 58.057 58.200 0.059 0.000 1.048 47 S CB 0.670 63.894 63.200 0.039 0.000 0.900 47 S HN 0.711 nan 8.310 nan 0.000 0.505 48 R N 2.501 123.038 120.500 0.062 0.000 2.105 48 R HA -0.084 4.256 4.340 -0.000 0.000 0.239 48 R C 2.068 178.397 176.300 0.049 0.000 1.135 48 R CA 1.686 57.824 56.100 0.064 0.000 0.967 48 R CB -0.205 30.124 30.300 0.048 0.000 0.861 48 R HN 0.624 nan 8.270 nan 0.000 0.442 49 M N -0.273 119.345 119.600 0.031 0.000 2.229 49 M HA -0.071 4.409 4.480 -0.000 0.000 0.264 49 M C 1.974 178.276 176.300 0.004 0.000 1.063 49 M CA 1.634 56.941 55.300 0.012 0.000 1.114 49 M CB -0.836 31.765 32.600 0.001 0.000 1.387 49 M HN 0.094 nan 8.290 nan 0.000 0.420 50 T N 0.726 115.291 114.554 0.018 0.000 2.821 50 T HA -0.055 4.295 4.350 -0.000 0.000 0.267 50 T C 2.099 176.819 174.700 0.033 0.000 1.046 50 T CA 1.154 63.269 62.100 0.024 0.000 1.139 50 T CB -0.324 68.567 68.868 0.039 0.000 0.871 50 T HN 0.142 nan 8.240 nan 0.000 0.454 51 V N 1.774 121.712 119.914 0.040 0.000 2.237 51 V HA -0.198 3.922 4.120 -0.000 0.000 0.245 51 V C 2.584 178.695 176.094 0.028 0.000 1.046 51 V CA 1.939 64.263 62.300 0.039 0.000 1.007 51 V CB -0.684 31.207 31.823 0.113 0.000 0.638 51 V HN 0.286 nan 8.190 nan 0.000 0.445 52 R N 0.312 120.831 120.500 0.031 0.000 2.159 52 R HA -0.298 4.042 4.340 -0.000 0.000 0.252 52 R C 2.359 178.656 176.300 -0.005 0.000 1.144 52 R CA 2.567 58.675 56.100 0.015 0.000 0.961 52 R CB -0.698 29.607 30.300 0.009 0.000 0.877 52 R HN 0.661 nan 8.270 nan 0.000 0.444 53 Q N -1.143 118.641 119.800 -0.027 0.000 2.050 53 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 53 Q C 1.968 177.966 176.000 -0.004 0.000 0.980 53 Q CA 1.840 57.594 55.803 -0.081 0.000 0.840 53 Q CB -0.213 28.406 28.738 -0.199 0.000 0.898 53 Q HN 0.521 nan 8.270 nan 0.000 0.424 54 A N 0.540 123.405 122.820 0.075 0.000 1.873 54 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 54 A C 2.026 179.623 177.584 0.023 0.000 1.186 54 A CA 1.125 53.225 52.037 0.105 0.000 0.616 54 A CB -0.647 18.364 19.000 0.018 0.000 0.823 54 A HN 0.415 nan 8.150 nan 0.000 0.442 55 L N -0.718 120.505 121.223 0.000 0.000 2.056 55 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 55 L C 2.855 179.732 176.870 0.012 0.000 1.078 55 L CA 1.370 56.209 54.840 -0.001 0.000 0.749 55 L CB -0.610 41.455 42.059 0.009 0.000 0.901 55 L HN 0.303 nan 8.230 nan 0.000 0.433 56 S N 0.207 115.915 115.700 0.013 0.000 2.359 56 S HA -0.162 4.308 4.470 -0.000 0.000 0.224 56 S C 1.762 176.374 174.600 0.019 0.000 1.035 56 S CA 1.461 59.670 58.200 0.014 0.000 1.018 56 S CB -0.360 62.841 63.200 0.001 0.000 0.876 56 S HN 0.442 nan 8.310 nan 0.000 0.448 57 N N 1.608 120.321 118.700 0.022 0.000 2.104 57 N HA -0.013 4.727 4.740 -0.000 0.000 0.190 57 N C 1.667 177.192 175.510 0.025 0.000 1.024 57 N CA 0.904 53.974 53.050 0.033 0.000 0.853 57 N CB -0.616 37.916 38.487 0.076 0.000 1.008 57 N HN 0.341 nan 8.380 nan 0.000 0.424 58 L N 0.252 121.484 121.223 0.015 0.000 2.093 58 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 58 L C 2.228 179.117 176.870 0.033 0.000 1.085 58 L CA 0.583 55.428 54.840 0.009 0.000 0.755 58 L CB -0.402 41.653 42.059 -0.007 0.000 0.904 58 L HN -0.030 nan 8.230 nan 0.000 0.435 59 V N 0.614 120.553 119.914 0.042 0.000 2.233 59 V HA -0.363 3.757 4.120 -0.000 0.000 0.247 59 V C 2.050 178.179 176.094 0.059 0.000 1.050 59 V CA 2.530 64.869 62.300 0.065 0.000 1.010 59 V CB -0.830 31.032 31.823 0.065 0.000 0.637 59 V HN 0.558 nan 8.190 nan 0.000 0.444 60 N N -0.351 118.374 118.700 0.043 0.000 2.094 60 N HA -0.232 4.508 4.740 -0.000 0.000 0.191 60 N C 1.779 177.311 175.510 0.036 0.000 1.023 60 N CA 1.483 54.555 53.050 0.037 0.000 0.857 60 N CB -0.214 38.290 38.487 0.029 0.000 1.013 60 N HN 0.582 nan 8.380 nan 0.000 0.426 61 E N -0.233 119.986 120.200 0.032 0.000 2.265 61 E HA -0.102 4.248 4.350 -0.000 0.000 0.196 61 E C 1.153 177.773 176.600 0.033 0.000 0.996 61 E CA 0.688 57.104 56.400 0.027 0.000 0.832 61 E CB -0.038 29.670 29.700 0.013 0.000 0.756 61 E HN 0.565 nan 8.360 nan 0.000 0.491 62 G N 0.458 109.286 108.800 0.047 0.000 2.141 62 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.231 62 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.231 62 G C 0.776 175.719 174.900 0.072 0.000 0.984 62 G CA 0.300 45.435 45.100 0.059 0.000 0.660 62 G HN 0.228 nan 8.290 nan 0.000 0.525 63 L N -0.769 120.492 121.223 0.063 0.000 2.179 63 L HA 0.422 4.762 4.340 -0.000 0.000 0.208 63 L C 1.470 178.402 176.870 0.103 0.000 1.096 63 L CA 0.986 55.864 54.840 0.064 0.000 0.779 63 L CB -0.023 42.053 42.059 0.028 0.000 0.922 63 L HN 0.324 nan 8.230 nan 0.000 0.443 64 L N -2.312 118.981 121.223 0.116 0.000 2.257 64 L HA 0.422 4.762 4.340 -0.000 0.000 0.257 64 L C -1.308 175.707 176.870 0.243 0.000 1.033 64 L CA -1.130 53.792 54.840 0.136 0.000 0.835 64 L CB 1.882 43.968 42.059 0.044 0.000 1.398 64 L HN -0.137 nan 8.230 nan 0.000 0.429 65 Y N -1.461 118.912 120.300 0.121 0.000 2.470 65 Y HA 0.961 5.511 4.550 -0.000 0.000 0.341 65 Y C -0.474 175.530 175.900 0.173 0.000 1.021 65 Y CA -0.766 57.403 58.100 0.115 0.000 1.025 65 Y CB 1.089 39.597 38.460 0.080 0.000 1.266 65 Y HN 0.761 nan 8.280 nan 0.000 0.448 73 F N 0.565 120.233 119.950 -0.470 0.000 2.576 73 F HA 0.659 5.186 4.527 -0.000 0.000 0.313 73 F C 0.359 175.913 175.800 -0.410 0.000 1.078 73 F CA -1.315 56.368 58.000 -0.528 0.000 0.921 73 F CB 2.127 40.592 39.000 -0.891 0.000 1.232 73 F HN 0.665 nan 8.300 nan 0.000 0.459 74 V N 2.781 122.723 119.914 0.047 0.000 2.479 74 V HA 0.241 4.361 4.120 -0.000 0.000 0.281 74 V C 0.026 176.302 176.094 0.303 0.000 1.031 74 V CA -0.020 62.357 62.300 0.129 0.000 1.038 74 V CB 0.446 32.328 31.823 0.099 0.000 0.981 74 V HN 0.766 nan 8.190 nan 0.000 0.478 75 S N 5.648 121.545 115.700 0.328 0.000 2.549 75 S HA 0.383 4.853 4.470 -0.000 0.000 0.283 75 S C 0.469 175.177 174.600 0.179 0.000 1.320 75 S CA 0.130 58.543 58.200 0.356 0.000 1.058 75 S CB 0.705 64.050 63.200 0.242 0.000 0.882 75 S HN 1.203 nan 8.310 nan 0.000 0.498 76 K N 4.367 124.834 120.400 0.111 0.000 2.378 76 K HA 0.321 4.640 4.320 -0.000 0.000 0.288 76 K C -2.260 174.350 176.600 0.018 0.000 1.057 76 K CA -1.474 54.841 56.287 0.045 0.000 0.971 76 K CB -1.088 31.413 32.500 0.001 0.000 0.975 76 K HN 0.542 nan 8.250 nan 0.000 0.475 77 P HA 0.268 nan 4.420 nan 0.000 0.285 77 P C -0.910 176.387 177.300 -0.006 0.000 1.259 77 P CA -0.608 62.498 63.100 0.010 0.000 0.794 77 P CB 1.026 32.734 31.700 0.012 0.000 0.940 78 K N 3.674 124.068 120.400 -0.010 0.000 2.262 78 K HA 0.250 4.570 4.320 -0.000 0.000 0.282 78 K C 0.568 177.158 176.600 -0.016 0.000 1.066 78 K CA -0.374 55.903 56.287 -0.018 0.000 0.901 78 K CB 0.888 33.377 32.500 -0.019 0.000 1.089 78 K HN 0.390 nan 8.250 nan 0.000 0.476 79 M N 1.809 121.395 119.600 -0.023 0.000 2.382 79 M HA 0.063 4.543 4.480 -0.000 0.000 0.247 79 M C 1.344 177.621 176.300 -0.038 0.000 1.104 79 M CA 0.339 55.624 55.300 -0.026 0.000 1.030 79 M CB -0.110 32.477 32.600 -0.021 0.000 1.424 79 M HN 0.609 nan 8.290 nan 0.000 0.486 80 E N 0.765 120.939 120.200 -0.045 0.000 2.033 80 E HA -0.294 4.056 4.350 -0.000 0.000 0.199 80 E C 1.886 178.461 176.600 -0.042 0.000 1.011 80 E CA 1.851 58.215 56.400 -0.059 0.000 0.815 80 E CB 0.096 29.766 29.700 -0.049 0.000 0.755 80 E HN 0.373 nan 8.360 nan 0.000 0.451 81 Q N 0.107 119.903 119.800 -0.007 0.000 2.084 81 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 81 Q C 1.765 177.790 176.000 0.041 0.000 0.978 81 Q CA 1.840 57.662 55.803 0.032 0.000 0.844 81 Q CB -0.272 28.498 28.738 0.053 0.000 0.898 81 Q HN 0.286 nan 8.270 nan 0.000 0.426 82 A N -0.325 122.503 122.820 0.013 0.000 1.898 82 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 82 A C 1.942 179.495 177.584 -0.052 0.000 1.181 82 A CA 1.336 53.380 52.037 0.011 0.000 0.620 82 A CB -0.499 18.495 19.000 -0.008 0.000 0.819 82 A HN 0.425 nan 8.150 nan 0.000 0.442 83 L N -2.111 119.049 121.223 -0.106 0.000 2.307 83 L HA 0.037 4.377 4.340 -0.000 0.000 0.211 83 L C 2.202 178.805 176.870 -0.446 0.000 1.099 83 L CA 0.814 55.551 54.840 -0.172 0.000 0.816 83 L CB -0.099 41.998 42.059 0.063 0.000 0.952 83 L HN 0.413 nan 8.230 nan 0.000 0.455 84 Q N -1.153 118.448 119.800 -0.332 0.000 2.157 84 Q HA 0.218 4.558 4.340 -0.000 0.000 0.235 84 Q C 0.858 176.826 176.000 -0.053 0.000 0.803 84 Q CA 0.134 55.775 55.803 -0.270 0.000 0.967 84 Q CB 1.603 30.236 28.738 -0.175 0.000 1.150 84 Q HN 0.417 nan 8.270 nan 0.000 0.482 85 G N 0.449 109.285 108.800 0.059 0.000 3.356 85 G HA2 0.578 4.538 3.960 -0.000 0.000 0.178 85 G HA3 0.578 4.538 3.960 -0.000 0.000 0.178 85 G C -1.594 173.499 174.900 0.321 0.000 1.175 85 G CA -0.322 44.889 45.100 0.185 0.000 0.840 85 G HN 0.040 nan 8.290 nan 0.000 0.658 86 L N 1.180 122.549 121.223 0.243 0.000 2.476 86 L HA 0.682 5.022 4.340 -0.000 0.000 0.269 86 L C -0.236 176.786 176.870 0.253 0.000 0.965 86 L CA -0.228 54.771 54.840 0.265 0.000 0.845 86 L CB 1.886 44.096 42.059 0.252 0.000 1.259 86 L HN 0.783 nan 8.230 nan 0.000 0.403 87 T N 0.665 115.365 114.554 0.242 0.000 2.912 87 T HA 0.772 5.122 4.350 -0.000 0.000 0.288 87 T C 0.136 174.922 174.700 0.143 0.000 1.030 87 T CA -0.199 62.016 62.100 0.192 0.000 1.020 87 T CB 1.408 70.348 68.868 0.120 0.000 1.056 87 T HN 0.808 nan 8.240 nan 0.000 0.480 88 S N 1.280 116.999 115.700 0.031 0.000 2.624 88 S HA 0.297 4.767 4.470 -0.000 0.000 0.263 88 S C 0.902 175.468 174.600 -0.056 0.000 1.287 88 S CA -0.841 57.174 58.200 -0.307 0.000 0.990 88 S CB 0.022 63.055 63.200 -0.279 0.000 0.950 88 S HN 0.710 nan 8.310 nan 0.000 0.561 89 F N 1.717 121.571 119.950 -0.160 0.000 2.091 89 F HA -0.184 4.343 4.527 -0.000 0.000 0.299 89 F C 2.481 178.291 175.800 0.016 0.000 1.103 89 F CA 2.429 60.421 58.000 -0.013 0.000 1.228 89 F CB -1.160 37.831 39.000 -0.015 0.000 0.984 89 F HN 0.686 nan 8.300 nan 0.000 0.477 90 T N 0.223 114.816 114.554 0.065 0.000 2.635 90 T HA -0.256 4.094 4.350 -0.000 0.000 0.267 90 T C 1.668 176.325 174.700 -0.071 0.000 1.040 90 T CA 2.083 64.184 62.100 0.001 0.000 1.156 90 T CB -0.409 68.518 68.868 0.097 0.000 0.863 90 T HN 0.443 nan 8.240 nan 0.000 0.430 91 E N 0.531 120.716 120.200 -0.024 0.000 2.107 91 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 91 E C 2.126 178.701 176.600 -0.042 0.000 0.982 91 E CA 0.841 57.236 56.400 -0.009 0.000 0.809 91 E CB -0.157 29.567 29.700 0.042 0.000 0.756 91 E HN 0.339 nan 8.360 nan 0.000 0.459 92 D N 0.661 121.022 120.400 -0.064 0.000 2.116 92 D HA -0.196 4.444 4.640 -0.000 0.000 0.193 92 D C 1.787 178.015 176.300 -0.120 0.000 0.998 92 D CA 1.284 55.248 54.000 -0.059 0.000 0.836 92 D CB 0.089 40.875 40.800 -0.023 0.000 0.951 92 D HN 0.022 nan 8.370 nan 0.000 0.449 93 M N 0.206 119.644 119.600 -0.270 0.000 2.254 93 M HA -0.027 4.453 4.480 -0.000 0.000 0.265 93 M C 2.045 178.277 176.300 -0.114 0.000 1.066 93 M CA 0.992 56.148 55.300 -0.240 0.000 1.123 93 M CB -0.651 31.706 32.600 -0.404 0.000 1.388 93 M HN 0.073 nan 8.290 nan 0.000 0.425 94 K N 0.349 120.695 120.400 -0.090 0.000 2.097 94 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 94 K C 2.095 178.679 176.600 -0.026 0.000 1.049 94 K CA 1.769 58.031 56.287 -0.041 0.000 0.933 94 K CB -0.320 32.167 32.500 -0.022 0.000 0.717 94 K HN 0.420 nan 8.250 nan 0.000 0.442 95 S N 1.285 116.968 115.700 -0.028 0.000 2.400 95 S HA -0.144 4.326 4.470 -0.000 0.000 0.232 95 S C 1.724 176.312 174.600 -0.021 0.000 1.025 95 S CA 0.882 59.070 58.200 -0.019 0.000 0.993 95 S CB -0.223 62.966 63.200 -0.019 0.000 0.808 95 S HN 0.269 nan 8.310 nan 0.000 0.478 96 R N 1.028 121.511 120.500 -0.027 0.000 2.335 96 R HA 0.332 4.672 4.340 -0.000 0.000 0.223 96 R C 1.367 177.659 176.300 -0.013 0.000 0.940 96 R CA 0.344 56.431 56.100 -0.021 0.000 1.086 96 R CB -0.416 29.873 30.300 -0.018 0.000 1.073 96 R HN 0.541 nan 8.270 nan 0.000 0.504 97 G N 1.458 110.250 108.800 -0.013 0.000 2.225 97 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.267 97 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.267 97 G C 0.069 174.961 174.900 -0.013 0.000 1.024 97 G CA 0.480 45.576 45.100 -0.006 0.000 0.784 97 G HN 0.226 nan 8.290 nan 0.000 0.507 98 M N -0.196 119.391 119.600 -0.022 0.000 2.644 98 M HA 0.440 4.920 4.480 -0.000 0.000 0.316 98 M C 0.098 176.380 176.300 -0.029 0.000 1.200 98 M CA -0.537 54.750 55.300 -0.022 0.000 0.944 98 M CB 1.934 34.526 32.600 -0.014 0.000 1.691 98 M HN 0.001 nan 8.290 nan 0.000 0.471 99 T N 3.513 118.055 114.554 -0.020 0.000 2.727 99 T HA 0.396 4.746 4.350 -0.000 0.000 0.298 99 T C -2.409 172.306 174.700 0.025 0.000 0.942 99 T CA -1.147 60.947 62.100 -0.010 0.000 0.997 99 T CB 0.178 69.029 68.868 -0.028 0.000 0.917 99 T HN 0.356 nan 8.240 nan 0.000 0.487 100 P HA 0.622 nan 4.420 nan 0.000 0.281 100 P C -0.110 177.290 177.300 0.166 0.000 1.249 100 P CA -0.252 62.914 63.100 0.110 0.000 0.810 100 P CB 1.495 33.213 31.700 0.031 0.000 1.008 101 G N -0.372 108.575 108.800 0.244 0.000 2.600 101 G HA2 0.568 4.528 3.960 -0.000 0.000 0.293 101 G HA3 0.568 4.528 3.960 -0.000 0.000 0.293 101 G C -1.726 173.242 174.900 0.113 0.000 1.408 101 G CA -0.432 44.760 45.100 0.154 0.000 0.782 101 G HN 0.437 nan 8.290 nan 0.000 0.482 102 S N -1.021 114.710 115.700 0.052 0.000 2.556 102 S HA 0.732 5.202 4.470 -0.000 0.000 0.271 102 S C -0.831 173.765 174.600 -0.007 0.000 1.135 102 S CA -0.737 57.455 58.200 -0.015 0.000 0.858 102 S CB 2.312 65.502 63.200 -0.017 0.000 1.114 102 S HN 0.697 nan 8.310 nan 0.000 0.468 103 R N 2.050 122.524 120.500 -0.044 0.000 2.476 103 R HA 0.450 4.790 4.340 -0.000 0.000 0.305 103 R C -1.450 174.810 176.300 -0.066 0.000 0.965 103 R CA -0.774 55.305 56.100 -0.035 0.000 0.867 103 R CB 0.880 31.156 30.300 -0.040 0.000 1.176 103 R HN 0.596 nan 8.270 nan 0.000 0.447 104 L N 5.946 127.137 121.223 -0.054 0.000 2.462 104 L HA 0.060 4.400 4.340 -0.000 0.000 0.272 104 L C 0.701 177.512 176.870 -0.100 0.000 1.166 104 L CA 0.450 55.219 54.840 -0.119 0.000 0.880 104 L CB 0.652 42.639 42.059 -0.121 0.000 1.142 104 L HN 0.741 nan 8.230 nan 0.000 0.473 105 I N 2.284 122.779 120.570 -0.124 0.000 2.927 105 I HA 0.221 4.391 4.170 -0.000 0.000 0.268 105 I C 0.080 176.145 176.117 -0.087 0.000 1.153 105 I CA 0.543 61.786 61.300 -0.095 0.000 1.459 105 I CB -0.399 37.541 38.000 -0.100 0.000 1.149 105 I HN 0.709 nan 8.210 nan 0.000 0.443 106 D N -0.740 119.591 120.400 -0.116 0.000 2.836 106 D HA 0.246 4.886 4.640 -0.000 0.000 0.215 106 D C -1.459 174.776 176.300 -0.108 0.000 1.255 106 D CA -0.368 53.577 54.000 -0.092 0.000 0.822 106 D CB 1.582 42.328 40.800 -0.090 0.000 1.656 106 D HN -0.009 nan 8.370 nan 0.000 0.511 107 Y N 3.249 123.439 120.300 -0.183 0.000 2.409 107 Y HA 0.552 5.102 4.550 -0.000 0.000 0.343 107 Y C -1.325 174.545 175.900 -0.050 0.000 0.973 107 Y CA -0.361 57.633 58.100 -0.176 0.000 1.064 107 Y CB 1.371 39.714 38.460 -0.195 0.000 1.207 107 Y HN 0.484 nan 8.280 nan 0.000 0.452 108 Q N 5.619 124.809 119.800 -1.016 0.000 2.353 108 Q HA 0.402 4.742 4.340 -0.000 0.000 0.275 108 Q C -2.406 173.128 176.000 -0.776 0.000 1.029 108 Q CA -1.204 54.115 55.803 -0.807 0.000 0.848 108 Q CB 2.582 31.127 28.738 -0.323 0.000 1.390 108 Q HN 0.768 nan 8.270 nan 0.000 0.401 109 L N 3.829 124.779 121.223 -0.455 0.000 2.259 109 L HA 0.496 4.836 4.340 -0.000 0.000 0.288 109 L C -0.711 176.087 176.870 -0.121 0.000 1.051 109 L CA -0.401 54.327 54.840 -0.187 0.000 0.824 109 L CB 0.833 42.883 42.059 -0.015 0.000 1.206 109 L HN 0.712 nan 8.230 nan 0.000 0.429 110 I N 0.106 120.624 120.570 -0.086 0.000 2.707 110 I HA 0.546 4.716 4.170 -0.000 0.000 0.309 110 I C -0.585 175.524 176.117 -0.013 0.000 1.001 110 I CA -0.853 60.422 61.300 -0.041 0.000 1.129 110 I CB 1.295 39.288 38.000 -0.011 0.000 1.308 110 I HN 0.327 nan 8.210 nan 0.000 0.466 111 D N 3.678 124.075 120.400 -0.004 0.000 2.390 111 D HA 0.131 4.771 4.640 -0.000 0.000 0.249 111 D C 0.242 176.578 176.300 0.059 0.000 1.144 111 D CA 0.235 54.243 54.000 0.013 0.000 0.880 111 D CB 1.389 42.191 40.800 0.003 0.000 1.182 111 D HN 0.738 nan 8.370 nan 0.000 0.451 112 S N 1.465 117.220 115.700 0.092 0.000 2.563 112 S HA 0.227 4.697 4.470 -0.000 0.000 0.284 112 S C 0.461 175.179 174.600 0.197 0.000 1.331 112 S CA -0.575 57.711 58.200 0.143 0.000 1.047 112 S CB 0.528 63.844 63.200 0.194 0.000 0.859 112 S HN 0.484 nan 8.310 nan 0.000 0.514 113 T N -0.259 114.327 114.554 0.055 0.000 2.952 113 T HA 0.458 4.808 4.350 -0.000 0.000 0.286 113 T C 0.790 175.261 174.700 -0.383 0.000 1.024 113 T CA -0.942 61.120 62.100 -0.062 0.000 1.029 113 T CB 1.052 69.885 68.868 -0.059 0.000 1.094 113 T HN 0.668 nan 8.240 nan 0.000 0.515 114 E N 0.226 120.089 120.200 -0.561 0.000 2.077 114 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 114 E C 1.919 178.349 176.600 -0.284 0.000 0.989 114 E CA 1.263 57.329 56.400 -0.557 0.000 0.800 114 E CB -0.033 29.452 29.700 -0.357 0.000 0.746 114 E HN 0.881 nan 8.360 nan 0.000 0.452 115 E N 0.937 121.014 120.200 -0.204 0.000 2.077 115 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 115 E C 2.111 178.598 176.600 -0.188 0.000 0.989 115 E CA 0.679 56.980 56.400 -0.164 0.000 0.800 115 E CB 0.037 29.657 29.700 -0.133 0.000 0.746 115 E HN 0.200 nan 8.360 nan 0.000 0.452 116 L N -0.022 121.087 121.223 -0.190 0.000 2.109 116 L HA -0.080 4.260 4.340 -0.000 0.000 0.207 116 L C 2.489 179.272 176.870 -0.146 0.000 1.086 116 L CA 0.899 55.624 54.840 -0.192 0.000 0.760 116 L CB -0.244 41.726 42.059 -0.149 0.000 0.910 116 L HN 0.224 nan 8.230 nan 0.000 0.437 117 A N -0.280 122.459 122.820 -0.135 0.000 1.898 117 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 117 A C 2.472 180.006 177.584 -0.082 0.000 1.181 117 A CA 1.514 53.501 52.037 -0.082 0.000 0.620 117 A CB -0.663 18.283 19.000 -0.090 0.000 0.819 117 A HN 0.410 nan 8.150 nan 0.000 0.442 118 A N 0.006 122.756 122.820 -0.116 0.000 1.908 118 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 118 A C 2.066 179.592 177.584 -0.096 0.000 1.181 118 A CA 1.612 53.594 52.037 -0.092 0.000 0.627 118 A CB -0.481 18.459 19.000 -0.101 0.000 0.818 118 A HN 0.421 nan 8.150 nan 0.000 0.445 119 I N -0.674 119.801 120.570 -0.157 0.000 2.202 119 I HA -0.152 4.018 4.170 -0.000 0.000 0.242 119 I C 2.083 178.107 176.117 -0.153 0.000 1.091 119 I CA 1.258 62.427 61.300 -0.219 0.000 1.368 119 I CB -0.771 36.959 38.000 -0.450 0.000 1.058 119 I HN 0.206 nan 8.210 nan 0.000 0.410 120 L N 0.175 121.326 121.223 -0.121 0.000 2.375 120 L HA 0.184 4.524 4.340 -0.000 0.000 0.215 120 L C 1.695 178.562 176.870 -0.004 0.000 1.108 120 L CA 1.158 55.958 54.840 -0.068 0.000 0.830 120 L CB -1.291 40.749 42.059 -0.031 0.000 0.959 120 L HN 0.475 nan 8.230 nan 0.000 0.457 121 G N -0.274 108.528 108.800 0.004 0.000 2.153 121 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.252 121 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.252 121 G C 0.699 175.628 174.900 0.048 0.000 0.994 121 G CA 0.512 45.634 45.100 0.036 0.000 0.698 121 G HN 0.514 nan 8.290 nan 0.000 0.521 122 C N -0.197 119.130 119.300 0.045 0.000 2.480 122 C HA 0.882 5.342 4.460 -0.000 0.000 0.344 122 C C 1.686 176.720 174.990 0.073 0.000 1.380 122 C CA -0.303 58.755 59.018 0.067 0.000 2.386 122 C CB 0.570 28.357 27.740 0.078 0.000 2.210 122 C HN 1.366 nan 8.230 nan 0.000 0.640 123 G N -0.505 108.346 108.800 0.085 0.000 2.606 123 G HA2 0.455 4.415 3.960 -0.000 0.000 0.252 123 G HA3 0.455 4.415 3.960 -0.000 0.000 0.252 123 G C -1.021 173.966 174.900 0.145 0.000 1.206 123 G CA 0.068 45.223 45.100 0.092 0.000 0.861 123 G HN 1.200 nan 8.290 nan 0.000 0.561 124 H N 0.516 119.592 119.070 0.010 0.000 3.096 124 H HA 0.454 5.010 4.556 -0.000 0.000 0.335 124 H C -2.105 173.223 175.328 0.001 0.000 0.990 124 H CA -1.234 54.816 56.048 0.003 0.000 1.393 124 H CB 1.394 31.154 29.762 -0.003 0.000 1.742 124 H HN 0.528 nan 8.280 nan 0.000 0.501 125 P HA 0.445 nan 4.420 nan 0.000 0.276 125 P C -1.027 176.231 177.300 -0.070 0.000 1.244 125 P CA -0.498 62.415 63.100 -0.313 0.000 0.801 125 P CB 1.530 33.057 31.700 -0.289 0.000 1.006 126 S N -0.665 115.032 115.700 -0.005 0.000 2.636 126 S HA 0.487 4.957 4.470 -0.000 0.000 0.268 126 S C -0.942 173.666 174.600 0.014 0.000 1.159 126 S CA -0.902 57.308 58.200 0.017 0.000 0.815 126 S CB 0.898 64.135 63.200 0.062 0.000 1.130 126 S HN 0.336 nan 8.310 nan 0.000 0.471 127 S N 0.567 116.269 115.700 0.003 0.000 2.437 127 S HA 0.661 5.131 4.470 -0.000 0.000 0.305 127 S C -0.632 173.985 174.600 0.027 0.000 1.109 127 S CA -0.676 57.509 58.200 -0.025 0.000 1.099 127 S CB 0.003 63.117 63.200 -0.144 0.000 1.004 127 S HN 0.536 nan 8.310 nan 0.000 0.475 128 I N 3.429 124.012 120.570 0.022 0.000 2.465 128 I HA 0.323 4.493 4.170 -0.000 0.000 0.291 128 I C -0.197 175.938 176.117 0.030 0.000 1.014 128 I CA -0.873 60.466 61.300 0.065 0.000 1.093 128 I CB 1.317 39.402 38.000 0.141 0.000 1.267 128 I HN 0.499 nan 8.210 nan 0.000 0.431 129 H N 5.421 124.596 119.070 0.175 0.000 2.803 129 H HA 0.170 4.726 4.556 -0.000 0.000 0.330 129 H C -0.359 174.960 175.328 -0.016 0.000 1.057 129 H CA 0.155 56.294 56.048 0.152 0.000 1.458 129 H CB 1.155 31.084 29.762 0.278 0.000 1.470 129 H HN 0.378 nan 8.280 nan 0.000 0.560 130 K N 5.095 125.449 120.400 -0.076 0.000 2.464 130 K HA 0.336 4.656 4.320 -0.000 0.000 0.252 130 K C -0.936 175.544 176.600 -0.199 0.000 1.000 130 K CA -0.513 55.608 56.287 -0.276 0.000 0.951 130 K CB 0.235 32.535 32.500 -0.333 0.000 1.183 130 K HN 0.480 nan 8.250 nan 0.000 0.445 131 I N 3.466 123.957 120.570 -0.133 0.000 2.355 131 I HA 0.213 4.383 4.170 -0.000 0.000 0.288 131 I C -0.448 175.561 176.117 -0.179 0.000 0.999 131 I CA -0.648 60.581 61.300 -0.118 0.000 1.163 131 I CB 2.069 40.035 38.000 -0.058 0.000 1.316 131 I HN 0.422 nan 8.210 nan 0.000 0.454 132 T N 6.272 120.704 114.554 -0.204 0.000 2.791 132 T HA 0.597 4.947 4.350 -0.000 0.000 0.288 132 T C -0.242 174.341 174.700 -0.196 0.000 0.999 132 T CA -0.811 61.181 62.100 -0.180 0.000 0.952 132 T CB 0.820 69.599 68.868 -0.148 0.000 0.938 132 T HN 0.470 nan 8.240 nan 0.000 0.444 133 R N 1.311 121.695 120.500 -0.193 0.000 2.807 133 R HA 0.701 5.041 4.340 -0.000 0.000 0.276 133 R C -0.948 175.226 176.300 -0.209 0.000 0.979 133 R CA -0.985 55.000 56.100 -0.191 0.000 0.928 133 R CB 1.524 31.713 30.300 -0.186 0.000 1.191 133 R HN 0.352 nan 8.270 nan 0.000 0.471 134 V N 3.342 123.146 119.914 -0.183 0.000 2.488 134 V HA 0.239 4.359 4.120 -0.000 0.000 0.277 134 V C 0.157 176.093 176.094 -0.264 0.000 1.046 134 V CA -0.476 61.700 62.300 -0.207 0.000 0.986 134 V CB 0.618 32.358 31.823 -0.138 0.000 0.989 134 V HN 0.495 nan 8.190 nan 0.000 0.475 135 R N 5.041 125.286 120.500 -0.424 0.000 2.297 135 R HA 0.558 4.898 4.340 -0.000 0.000 0.308 135 R C -0.797 175.339 176.300 -0.275 0.000 1.029 135 R CA -0.754 54.963 56.100 -0.639 0.000 0.929 135 R CB 0.930 30.299 30.300 -1.551 0.000 1.046 135 R HN 0.376 nan 8.270 nan 0.000 0.461 136 L N 1.219 122.446 121.223 0.007 0.000 2.330 136 L HA 0.731 5.071 4.340 -0.000 0.000 0.271 136 L C 0.111 177.176 176.870 0.325 0.000 1.013 136 L CA -1.083 53.849 54.840 0.152 0.000 0.816 136 L CB 1.531 43.644 42.059 0.090 0.000 1.287 136 L HN 0.682 nan 8.230 nan 0.000 0.435 137 A N 1.880 124.830 122.820 0.217 0.000 2.357 137 A HA 0.620 4.940 4.320 -0.000 0.000 0.295 137 A C -0.100 177.538 177.584 0.091 0.000 1.121 137 A CA -0.463 51.661 52.037 0.145 0.000 0.742 137 A CB 0.356 19.435 19.000 0.131 0.000 1.181 137 A HN 0.778 nan 8.150 nan 0.000 0.454 138 N N 2.444 121.182 118.700 0.064 0.000 2.725 138 N HA -0.165 4.575 4.740 -0.000 0.000 0.251 138 N C -0.246 175.308 175.510 0.074 0.000 1.031 138 N CA 1.670 54.747 53.050 0.045 0.000 0.720 138 N CB -0.896 37.605 38.487 0.024 0.000 0.930 138 N HN 0.816 nan 8.380 nan 0.000 0.543 139 D N -2.686 117.769 120.400 0.091 0.000 3.046 139 D HA -0.229 4.411 4.640 -0.000 0.000 0.210 139 D C -0.007 176.330 176.300 0.061 0.000 1.124 139 D CA 1.208 55.260 54.000 0.087 0.000 0.986 139 D CB -1.171 39.696 40.800 0.112 0.000 1.118 139 D HN 0.584 nan 8.370 nan 0.000 0.416 140 I N 0.750 121.358 120.570 0.064 0.000 2.377 140 I HA 0.273 4.443 4.170 -0.000 0.000 0.293 140 I C -2.201 173.947 176.117 0.052 0.000 0.987 140 I CA -2.079 59.251 61.300 0.051 0.000 1.185 140 I CB 1.676 39.708 38.000 0.055 0.000 1.341 140 I HN -0.373 nan 8.210 nan 0.000 0.455 141 P HA 0.019 nan 4.420 nan 0.000 0.265 141 P C -0.008 177.297 177.300 0.009 0.000 1.193 141 P CA 0.046 63.140 63.100 -0.010 0.000 0.765 141 P CB 0.672 32.352 31.700 -0.033 0.000 0.823 142 M N 3.565 123.153 119.600 -0.019 0.000 2.627 142 M HA 0.444 4.924 4.480 -0.000 0.000 0.236 142 M C -0.295 175.880 176.300 -0.207 0.000 1.483 142 M CA 0.790 56.100 55.300 0.017 0.000 1.139 142 M CB 0.394 33.124 32.600 0.216 0.000 1.399 142 M HN 0.298 nan 8.290 nan 0.000 0.549 143 A N 0.246 122.804 122.820 -0.435 0.000 2.572 143 A HA 0.724 5.044 4.320 -0.000 0.000 0.295 143 A C -1.397 175.897 177.584 -0.484 0.000 1.072 143 A CA -0.707 50.907 52.037 -0.704 0.000 0.691 143 A CB 1.064 19.128 19.000 -1.559 0.000 1.291 143 A HN 0.273 nan 8.150 nan 0.000 0.404 144 I N 1.160 121.504 120.570 -0.377 0.000 2.377 144 I HA 0.445 4.615 4.170 -0.000 0.000 0.293 144 I C 0.070 176.020 176.117 -0.278 0.000 0.987 144 I CA -0.180 60.954 61.300 -0.275 0.000 1.185 144 I CB 1.703 39.597 38.000 -0.176 0.000 1.341 144 I HN 0.801 nan 8.210 nan 0.000 0.455 145 E N 4.827 124.872 120.200 -0.258 0.000 2.234 145 E HA 0.405 4.755 4.350 -0.000 0.000 0.266 145 E C -1.436 175.072 176.600 -0.153 0.000 0.877 145 E CA -0.484 55.789 56.400 -0.212 0.000 0.758 145 E CB 1.977 31.522 29.700 -0.257 0.000 1.170 145 E HN 0.511 nan 8.360 nan 0.000 0.415 146 S N 3.114 118.749 115.700 -0.109 0.000 2.640 146 S HA 0.395 4.865 4.470 -0.000 0.000 0.320 146 S C -1.087 173.476 174.600 -0.061 0.000 1.097 146 S CA -0.512 57.632 58.200 -0.095 0.000 1.092 146 S CB 0.898 64.067 63.200 -0.052 0.000 0.988 146 S HN 0.479 nan 8.310 nan 0.000 0.470 147 S N 4.136 119.780 115.700 -0.093 0.000 2.500 147 S HA 0.598 5.068 4.470 -0.000 0.000 0.301 147 S C -1.276 173.280 174.600 -0.073 0.000 1.092 147 S CA -0.673 57.520 58.200 -0.012 0.000 1.030 147 S CB 0.707 63.928 63.200 0.033 0.000 1.031 147 S HN 0.805 nan 8.310 nan 0.000 0.483 148 H N 2.418 121.536 119.070 0.081 0.000 2.519 148 H HA 0.621 5.177 4.556 -0.000 0.000 0.316 148 H C -0.581 174.831 175.328 0.139 0.000 1.065 148 H CA -0.412 55.705 56.048 0.115 0.000 1.264 148 H CB 0.934 30.760 29.762 0.107 0.000 1.413 148 H HN 0.576 nan 8.280 nan 0.000 0.465 149 I N 5.161 125.900 120.570 0.282 0.000 2.468 149 I HA 0.260 4.429 4.170 -0.000 0.000 0.285 149 I C -2.528 173.774 176.117 0.309 0.000 1.039 149 I CA -2.400 59.079 61.300 0.299 0.000 1.074 149 I CB 2.464 40.659 38.000 0.325 0.000 1.228 149 I HN 0.360 nan 8.210 nan 0.000 0.436 150 P HA -0.007 nan 4.420 nan 0.000 0.265 150 P C 0.494 177.924 177.300 0.217 0.000 1.193 150 P CA 0.109 63.327 63.100 0.197 0.000 0.765 150 P CB 0.504 32.306 31.700 0.169 0.000 0.823 151 F N 4.369 124.307 119.950 -0.020 0.000 2.095 151 F HA -0.265 4.262 4.527 -0.000 0.000 0.298 151 F C 1.965 177.829 175.800 0.107 0.000 1.104 151 F CA 1.909 59.855 58.000 -0.090 0.000 1.232 151 F CB -0.278 38.617 39.000 -0.175 0.000 0.987 151 F HN 0.423 nan 8.300 nan 0.000 0.475 152 E N 0.379 120.755 120.200 0.292 0.000 2.209 152 E HA -0.219 4.131 4.350 -0.000 0.000 0.196 152 E C 1.813 178.546 176.600 0.222 0.000 0.993 152 E CA 1.637 58.192 56.400 0.258 0.000 0.819 152 E CB -0.807 29.035 29.700 0.236 0.000 0.745 152 E HN 0.519 nan 8.360 nan 0.000 0.477 153 L N -0.192 121.137 121.223 0.178 0.000 2.599 153 L HA 0.238 4.578 4.340 -0.000 0.000 0.230 153 L C 1.820 178.745 176.870 0.091 0.000 1.141 153 L CA 0.434 55.385 54.840 0.185 0.000 0.877 153 L CB 0.127 42.293 42.059 0.179 0.000 1.009 153 L HN 0.263 nan 8.230 nan 0.000 0.447 154 A N -1.019 121.704 122.820 -0.162 0.000 2.010 154 A HA 0.576 4.896 4.320 -0.000 0.000 0.193 154 A C 1.158 178.025 177.584 -1.196 0.000 1.659 154 A CA 0.543 52.248 52.037 -0.554 0.000 1.175 154 A CB 0.204 19.056 19.000 -0.247 0.000 1.301 154 A HN 0.340 nan 8.150 nan 0.000 0.448 155 G N 0.036 108.221 108.800 -1.025 0.000 2.598 155 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.244 155 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.244 155 G C -0.350 174.048 174.900 -0.837 0.000 1.302 155 G CA 0.022 44.537 45.100 -0.974 0.000 0.903 155 G HN 0.592 nan 8.290 nan 0.000 0.575 156 E N -0.180 119.828 120.200 -0.320 0.000 2.344 156 E HA 0.439 4.789 4.350 -0.000 0.000 0.270 156 E C 0.241 176.653 176.600 -0.312 0.000 1.021 156 E CA 0.008 56.366 56.400 -0.070 0.000 0.887 156 E CB 0.419 30.173 29.700 0.090 0.000 0.997 156 E HN 0.433 nan 8.360 nan 0.000 0.429 157 L N 4.003 125.023 121.223 -0.337 0.000 2.329 157 L HA 0.421 4.761 4.340 -0.000 0.000 0.279 157 L C -0.099 176.443 176.870 -0.545 0.000 1.014 157 L CA -0.784 53.682 54.840 -0.623 0.000 0.814 157 L CB 1.332 42.920 42.059 -0.786 0.000 1.257 157 L HN 0.625 nan 8.230 nan 0.000 0.424 158 N N -0.379 118.035 118.700 -0.477 0.000 3.167 158 N HA 0.220 4.960 4.740 -0.000 0.000 0.323 158 N C 0.328 175.247 175.510 -0.984 0.000 1.478 158 N CA -0.826 51.839 53.050 -0.642 0.000 0.753 158 N CB 0.530 38.828 38.487 -0.315 0.000 1.721 158 N HN 0.366 nan 8.380 nan 0.000 0.618 159 E N -0.219 119.698 120.200 -0.471 0.000 2.130 159 E HA -0.201 4.149 4.350 -0.000 0.000 0.196 159 E C 1.460 177.898 176.600 -0.269 0.000 0.998 159 E CA 2.126 58.396 56.400 -0.217 0.000 0.806 159 E CB -0.428 29.237 29.700 -0.059 0.000 0.738 159 E HN 0.624 nan 8.360 nan 0.000 0.459 160 S N -1.087 114.384 115.700 -0.381 0.000 2.382 160 S HA -0.230 4.240 4.470 -0.000 0.000 0.228 160 S C 1.786 176.136 174.600 -0.416 0.000 1.027 160 S CA 1.473 59.448 58.200 -0.375 0.000 0.991 160 S CB -0.696 62.250 63.200 -0.423 0.000 0.823 160 S HN 0.500 nan 8.310 nan 0.000 0.469 161 H N 0.577 119.408 119.070 -0.398 0.000 2.326 161 H HA 0.119 4.675 4.556 -0.000 0.000 0.301 161 H C 1.749 176.968 175.328 -0.182 0.000 1.081 161 H CA 1.696 57.513 56.048 -0.385 0.000 1.334 161 H CB -0.428 28.932 29.762 -0.670 0.000 1.385 161 H HN 0.384 nan 8.280 nan 0.000 0.504 162 F N 1.157 121.084 119.950 -0.037 0.000 2.216 162 F HA -0.138 4.389 4.527 -0.000 0.000 0.300 162 F C 1.981 177.761 175.800 -0.034 0.000 1.085 162 F CA 1.151 59.122 58.000 -0.049 0.000 1.326 162 F CB -0.655 38.302 39.000 -0.072 0.000 1.027 162 F HN 0.247 nan 8.300 nan 0.000 0.497 163 Q N -0.161 119.714 119.800 0.125 0.000 2.403 163 Q HA 0.092 4.432 4.340 -0.000 0.000 0.203 163 Q C 0.715 176.754 176.000 0.064 0.000 0.932 163 Q CA 0.345 56.193 55.803 0.076 0.000 0.945 163 Q CB 0.184 28.946 28.738 0.041 0.000 1.045 163 Q HN 0.441 nan 8.270 nan 0.000 0.511 164 S N -1.549 114.192 115.700 0.068 0.000 2.921 164 S HA 0.383 4.853 4.470 -0.000 0.000 0.315 164 S C -0.223 174.447 174.600 0.116 0.000 1.087 164 S CA -0.883 57.364 58.200 0.079 0.000 0.877 164 S CB 1.488 64.718 63.200 0.049 0.000 1.340 164 S HN -0.046 nan 8.310 nan 0.000 0.622 165 S N -0.220 115.557 115.700 0.130 0.000 2.448 165 S HA 0.348 4.818 4.470 -0.000 0.000 0.279 165 S C 0.972 175.695 174.600 0.204 0.000 1.195 165 S CA -0.762 57.535 58.200 0.162 0.000 1.051 165 S CB -0.908 62.387 63.200 0.159 0.000 0.948 165 S HN 0.553 nan 8.310 nan 0.000 0.493 166 I N 5.312 126.020 120.570 0.230 0.000 2.315 166 I HA -0.159 4.011 4.170 -0.000 0.000 0.248 166 I C 1.523 177.867 176.117 0.378 0.000 1.117 166 I CA 1.217 62.685 61.300 0.280 0.000 1.404 166 I CB -0.283 37.882 38.000 0.275 0.000 1.071 166 I HN 0.805 nan 8.210 nan 0.000 0.419 167 Y N 0.900 121.308 120.300 0.181 0.000 2.114 167 Y HA -0.376 4.174 4.550 -0.000 0.000 0.282 167 Y C 2.502 178.428 175.900 0.044 0.000 1.165 167 Y CA 1.023 59.206 58.100 0.139 0.000 1.148 167 Y CB -0.216 38.358 38.460 0.190 0.000 0.972 167 Y HN 0.238 nan 8.280 nan 0.000 0.504 168 D N -1.085 119.462 120.400 0.246 0.000 2.117 168 D HA -0.209 4.431 4.640 -0.000 0.000 0.197 168 D C 1.828 178.187 176.300 0.099 0.000 0.987 168 D CA 1.725 55.810 54.000 0.142 0.000 0.829 168 D CB -0.527 40.358 40.800 0.140 0.000 0.961 168 D HN 0.445 nan 8.370 nan 0.000 0.460 169 H N 0.686 119.789 119.070 0.055 0.000 2.319 169 H HA -0.102 4.454 4.556 -0.000 0.000 0.299 169 H C 2.052 177.357 175.328 -0.037 0.000 1.092 169 H CA 1.332 57.389 56.048 0.014 0.000 1.302 169 H CB -0.178 29.566 29.762 -0.031 0.000 1.373 169 H HN -0.018 nan 8.280 nan 0.000 0.497 170 I N 1.186 121.665 120.570 -0.151 0.000 2.118 170 I HA -0.254 3.916 4.170 -0.000 0.000 0.241 170 I C 2.264 178.198 176.117 -0.306 0.000 1.070 170 I CA 1.623 62.726 61.300 -0.328 0.000 1.327 170 I CB -1.282 36.325 38.000 -0.655 0.000 1.034 170 I HN 0.502 nan 8.210 nan 0.000 0.405 171 E N 0.096 120.145 120.200 -0.252 0.000 2.085 171 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 171 E C 2.367 178.890 176.600 -0.129 0.000 0.994 171 E CA 1.216 57.512 56.400 -0.175 0.000 0.801 171 E CB -0.088 29.550 29.700 -0.102 0.000 0.743 171 E HN 0.294 nan 8.360 nan 0.000 0.453 172 R N -0.063 120.368 120.500 -0.115 0.000 2.066 172 R HA -0.140 4.200 4.340 -0.000 0.000 0.232 172 R C 2.132 178.359 176.300 -0.122 0.000 1.131 172 R CA 1.293 57.339 56.100 -0.090 0.000 0.955 172 R CB -0.476 29.797 30.300 -0.044 0.000 0.851 172 R HN 0.253 nan 8.270 nan 0.000 0.432 173 Y N 0.367 120.442 120.300 -0.376 0.000 2.293 173 Y HA -0.091 4.459 4.550 -0.000 0.000 0.291 173 Y C 1.388 177.153 175.900 -0.226 0.000 1.137 173 Y CA 1.508 59.384 58.100 -0.374 0.000 1.202 173 Y CB 0.194 38.259 38.460 -0.659 0.000 0.990 173 Y HN 0.134 nan 8.280 nan 0.000 0.537 174 N N -0.913 117.675 118.700 -0.186 0.000 2.356 174 N HA -0.022 4.718 4.740 -0.000 0.000 0.178 174 N C 0.241 175.657 175.510 -0.157 0.000 1.075 174 N CA 0.969 53.907 53.050 -0.187 0.000 0.889 174 N CB 0.491 38.912 38.487 -0.109 0.000 0.999 174 N HN 0.056 nan 8.380 nan 0.000 0.464 175 S N 0.667 116.285 115.700 -0.137 0.000 3.581 175 S HA -0.166 4.304 4.470 -0.000 0.000 0.354 175 S C -0.180 174.375 174.600 -0.076 0.000 1.059 175 S CA 0.500 58.642 58.200 -0.097 0.000 1.060 175 S CB -1.362 61.783 63.200 -0.092 0.000 0.908 175 S HN 0.328 nan 8.310 nan 0.000 0.475 176 I N 0.732 121.253 120.570 -0.083 0.000 2.533 176 I HA 0.390 4.560 4.170 -0.000 0.000 0.290 176 I C -2.468 173.607 176.117 -0.070 0.000 1.056 176 I CA -2.534 58.730 61.300 -0.060 0.000 1.057 176 I CB 2.364 40.336 38.000 -0.046 0.000 1.240 176 I HN -0.128 nan 8.210 nan 0.000 0.423 177 P HA 0.255 nan 4.420 nan 0.000 0.272 177 P C -0.435 176.851 177.300 -0.023 0.000 1.223 177 P CA -0.171 62.911 63.100 -0.029 0.000 0.784 177 P CB 0.611 32.312 31.700 0.002 0.000 0.923 178 I N 0.786 121.342 120.570 -0.025 0.000 2.696 178 I HA -0.009 4.161 4.170 -0.000 0.000 0.284 178 I C 1.154 177.330 176.117 0.098 0.000 1.129 178 I CA 0.805 62.132 61.300 0.046 0.000 1.410 178 I CB 0.453 38.459 38.000 0.010 0.000 1.399 178 I HN 0.368 nan 8.210 nan 0.000 0.579 179 S N 4.025 119.812 115.700 0.145 0.000 2.830 179 S HA 0.227 4.697 4.470 -0.000 0.000 0.249 179 S C 0.186 174.869 174.600 0.139 0.000 1.084 179 S CA -0.324 57.949 58.200 0.122 0.000 0.852 179 S CB 0.530 63.791 63.200 0.101 0.000 0.802 179 S HN 0.767 nan 8.310 nan 0.000 0.481 180 R N 0.254 120.865 120.500 0.185 0.000 2.712 180 R HA 0.801 5.141 4.340 -0.000 0.000 0.272 180 R C -2.173 174.288 176.300 0.269 0.000 1.032 180 R CA -0.878 55.333 56.100 0.184 0.000 0.874 180 R CB 0.900 31.263 30.300 0.106 0.000 1.256 180 R HN 0.162 nan 8.270 nan 0.000 0.468 181 A N 1.520 124.477 122.820 0.228 0.000 2.539 181 A HA 0.576 4.896 4.320 -0.000 0.000 0.296 181 A C -1.535 176.161 177.584 0.186 0.000 1.073 181 A CA -0.930 51.247 52.037 0.234 0.000 0.700 181 A CB 2.177 21.284 19.000 0.177 0.000 1.296 181 A HN 0.685 nan 8.150 nan 0.000 0.405 182 K N 1.454 121.972 120.400 0.197 0.000 2.265 182 K HA 0.468 4.788 4.320 -0.000 0.000 0.267 182 K C -0.818 175.820 176.600 0.064 0.000 0.994 182 K CA -0.162 56.200 56.287 0.125 0.000 0.860 182 K CB 1.075 33.672 32.500 0.160 0.000 1.099 182 K HN 0.793 nan 8.250 nan 0.000 0.448 183 Q N 3.308 123.116 119.800 0.013 0.000 2.353 183 Q HA 0.246 4.586 4.340 -0.000 0.000 0.268 183 Q C -1.461 174.490 176.000 -0.082 0.000 1.045 183 Q CA -0.622 55.154 55.803 -0.045 0.000 0.811 183 Q CB 1.775 30.463 28.738 -0.084 0.000 1.305 183 Q HN 0.562 nan 8.270 nan 0.000 0.447 184 E N 3.298 123.446 120.200 -0.086 0.000 2.210 184 E HA 0.420 4.770 4.350 -0.000 0.000 0.266 184 E C -1.367 175.157 176.600 -0.127 0.000 0.883 184 E CA -0.706 55.638 56.400 -0.093 0.000 0.761 184 E CB 1.609 31.283 29.700 -0.043 0.000 1.156 184 E HN 0.397 nan 8.360 nan 0.000 0.412 185 L N 2.175 123.303 121.223 -0.158 0.000 2.346 185 L HA 0.501 4.841 4.340 -0.000 0.000 0.274 185 L C -0.299 176.520 176.870 -0.084 0.000 1.007 185 L CA -0.373 54.376 54.840 -0.152 0.000 0.818 185 L CB 1.730 43.632 42.059 -0.262 0.000 1.284 185 L HN 0.532 nan 8.230 nan 0.000 0.424 186 E N 3.423 123.594 120.200 -0.048 0.000 2.321 186 E HA 0.488 4.838 4.350 -0.000 0.000 0.278 186 E C -2.810 173.789 176.600 -0.001 0.000 0.902 186 E CA -1.845 54.542 56.400 -0.022 0.000 0.758 186 E CB 2.949 32.639 29.700 -0.016 0.000 1.213 186 E HN 0.249 nan 8.360 nan 0.000 0.426 187 P HA 0.256 nan 4.420 nan 0.000 0.281 187 P C -0.932 176.379 177.300 0.017 0.000 1.249 187 P CA -0.321 62.791 63.100 0.019 0.000 0.810 187 P CB 1.844 33.555 31.700 0.018 0.000 1.008 188 S N 0.167 115.881 115.700 0.024 0.000 2.757 188 S HA 0.753 5.223 4.470 -0.000 0.000 0.285 188 S C -1.787 172.826 174.600 0.022 0.000 1.196 188 S CA -0.550 57.661 58.200 0.019 0.000 0.856 188 S CB 0.765 63.974 63.200 0.015 0.000 1.212 188 S HN 0.573 nan 8.310 nan 0.000 0.516 189 A N 0.841 123.671 122.820 0.016 0.000 2.342 189 A HA 0.843 5.163 4.320 -0.000 0.000 0.323 189 A C -0.045 177.545 177.584 0.011 0.000 1.125 189 A CA -0.137 51.909 52.037 0.015 0.000 0.785 189 A CB 0.981 19.987 19.000 0.011 0.000 1.221 189 A HN 1.435 nan 8.150 nan 0.000 0.463 190 A N 2.354 125.181 122.820 0.012 0.000 2.524 190 A HA 0.492 4.812 4.320 -0.000 0.000 0.250 190 A C 1.064 178.648 177.584 0.000 0.000 1.078 190 A CA 0.649 52.689 52.037 0.005 0.000 0.761 190 A CB -0.668 18.335 19.000 0.005 0.000 1.012 190 A HN 1.699 nan 8.150 nan 0.000 0.500 191 T N 0.958 115.510 114.554 -0.005 0.000 2.802 191 T HA 0.184 4.534 4.350 -0.000 0.000 0.305 191 T C 1.422 176.117 174.700 -0.008 0.000 1.053 191 T CA 0.424 62.520 62.100 -0.007 0.000 1.058 191 T CB 0.198 69.060 68.868 -0.010 0.000 0.988 191 T HN 0.598 nan 8.240 nan 0.000 0.539 192 T N 1.649 116.199 114.554 -0.008 0.000 2.597 192 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 192 T C 1.899 176.591 174.700 -0.013 0.000 1.053 192 T CA 1.966 64.061 62.100 -0.009 0.000 1.165 192 T CB -0.391 68.472 68.868 -0.008 0.000 0.863 192 T HN 0.905 nan 8.240 nan 0.000 0.427 193 E N 1.391 121.581 120.200 -0.016 0.000 2.285 193 E HA -0.055 4.295 4.350 -0.000 0.000 0.194 193 E C 1.761 178.345 176.600 -0.027 0.000 0.997 193 E CA 0.731 57.118 56.400 -0.021 0.000 0.845 193 E CB -0.317 29.369 29.700 -0.022 0.000 0.782 193 E HN 0.581 nan 8.360 nan 0.000 0.491 194 E N 1.244 121.428 120.200 -0.027 0.000 2.072 194 E HA -0.032 4.318 4.350 -0.000 0.000 0.190 194 E C 2.104 178.687 176.600 -0.029 0.000 0.982 194 E CA 1.118 57.498 56.400 -0.034 0.000 0.803 194 E CB -0.078 29.604 29.700 -0.030 0.000 0.755 194 E HN 0.364 nan 8.360 nan 0.000 0.453 195 A N 1.638 124.448 122.820 -0.018 0.000 1.877 195 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 195 A C 1.865 179.441 177.584 -0.014 0.000 1.186 195 A CA 1.575 53.605 52.037 -0.011 0.000 0.620 195 A CB -0.541 18.456 19.000 -0.005 0.000 0.822 195 A HN 0.132 nan 8.150 nan 0.000 0.443 196 N N 0.206 118.896 118.700 -0.016 0.000 2.069 196 N HA -0.132 4.608 4.740 -0.000 0.000 0.191 196 N C 1.592 177.089 175.510 -0.022 0.000 1.031 196 N CA 1.710 54.750 53.050 -0.017 0.000 0.852 196 N CB -0.487 37.990 38.487 -0.017 0.000 1.018 196 N HN 0.570 nan 8.380 nan 0.000 0.423 197 I N 0.362 120.913 120.570 -0.030 0.000 2.252 197 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 197 I C 1.672 177.765 176.117 -0.040 0.000 1.102 197 I CA 0.823 62.099 61.300 -0.040 0.000 1.385 197 I CB -0.072 37.897 38.000 -0.053 0.000 1.064 197 I HN 0.066 nan 8.210 nan 0.000 0.414 198 L N 0.215 121.415 121.223 -0.038 0.000 2.492 198 L HA 0.141 4.481 4.340 -0.000 0.000 0.223 198 L C 1.357 178.219 176.870 -0.014 0.000 1.132 198 L CA 0.525 55.345 54.840 -0.033 0.000 0.850 198 L CB -0.382 41.657 42.059 -0.034 0.000 0.966 198 L HN 0.474 nan 8.230 nan 0.000 0.454 199 G N 1.606 110.399 108.800 -0.011 0.000 2.225 199 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.264 199 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.264 199 G C 0.066 174.969 174.900 0.005 0.000 1.060 199 G CA 0.555 45.654 45.100 -0.003 0.000 0.833 199 G HN 0.459 nan 8.290 nan 0.000 0.498 200 I N -4.551 116.021 120.570 0.004 0.000 3.067 200 I HA 0.764 4.934 4.170 -0.000 0.000 0.312 200 I C 0.135 176.256 176.117 0.007 0.000 1.073 200 I CA -1.678 59.628 61.300 0.010 0.000 1.016 200 I CB 1.240 39.250 38.000 0.017 0.000 1.227 200 I HN -0.114 nan 8.210 nan 0.000 0.456 201 Q N 2.150 121.956 119.800 0.010 0.000 2.352 201 Q HA 0.141 4.481 4.340 -0.000 0.000 0.260 201 Q C -0.500 175.503 176.000 0.006 0.000 0.976 201 Q CA -0.083 55.724 55.803 0.007 0.000 0.881 201 Q CB 0.995 29.739 28.738 0.009 0.000 1.235 201 Q HN 0.556 nan 8.270 nan 0.000 0.419 202 K N 0.156 120.558 120.400 0.003 0.000 2.511 202 K HA 0.019 4.339 4.320 -0.000 0.000 0.280 202 K C 0.724 177.327 176.600 0.005 0.000 1.008 202 K CA 1.189 57.477 56.287 0.002 0.000 1.050 202 K CB -0.119 32.381 32.500 0.000 0.000 0.889 202 K HN 0.822 nan 8.250 nan 0.000 0.484 203 G N 1.808 110.611 108.800 0.006 0.000 2.179 203 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.260 203 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.260 203 G C 0.159 175.067 174.900 0.013 0.000 0.977 203 G CA 0.124 45.229 45.100 0.008 0.000 0.641 203 G HN 0.950 nan 8.290 nan 0.000 0.533 204 A N 0.498 123.327 122.820 0.015 0.000 2.386 204 A HA 0.679 4.999 4.320 -0.000 0.000 0.248 204 A C -1.541 176.059 177.584 0.028 0.000 1.082 204 A CA -0.641 51.408 52.037 0.021 0.000 0.789 204 A CB 0.249 19.263 19.000 0.023 0.000 1.025 204 A HN 0.191 nan 8.150 nan 0.000 0.490 205 P HA 0.360 nan 4.420 nan 0.000 0.271 205 P C -0.893 176.442 177.300 0.058 0.000 1.216 205 P CA 0.070 63.195 63.100 0.042 0.000 0.776 205 P CB 0.839 32.565 31.700 0.044 0.000 0.881 206 V N 4.469 124.420 119.914 0.062 0.000 2.891 206 V HA 0.253 4.373 4.120 -0.000 0.000 0.304 206 V C -0.779 175.366 176.094 0.085 0.000 1.171 206 V CA -0.687 61.660 62.300 0.078 0.000 0.943 206 V CB 2.265 34.117 31.823 0.050 0.000 1.037 206 V HN 0.369 nan 8.190 nan 0.000 0.427 207 L N 5.411 126.711 121.223 0.128 0.000 2.264 207 L HA 0.469 4.809 4.340 -0.000 0.000 0.289 207 L C -0.937 175.996 176.870 0.104 0.000 1.044 207 L CA -0.759 54.149 54.840 0.113 0.000 0.807 207 L CB 1.418 43.567 42.059 0.150 0.000 1.192 207 L HN 0.440 nan 8.230 nan 0.000 0.425 208 L N 6.219 127.473 121.223 0.052 0.000 2.278 208 L HA 0.377 4.717 4.340 -0.000 0.000 0.287 208 L C 0.007 176.882 176.870 0.008 0.000 1.072 208 L CA 0.328 55.187 54.840 0.033 0.000 0.819 208 L CB 0.762 42.828 42.059 0.010 0.000 1.176 208 L HN 0.350 nan 8.230 nan 0.000 0.435 209 I N 4.252 124.837 120.570 0.024 0.000 2.382 209 I HA 0.345 4.515 4.170 -0.000 0.000 0.286 209 I C 0.056 176.151 176.117 -0.035 0.000 1.002 209 I CA -0.702 60.585 61.300 -0.022 0.000 1.135 209 I CB 1.529 39.522 38.000 -0.011 0.000 1.288 209 I HN 0.477 nan 8.210 nan 0.000 0.448 210 K N 7.491 127.851 120.400 -0.067 0.000 2.235 210 K HA 0.525 4.845 4.320 -0.000 0.000 0.266 210 K C -0.960 175.577 176.600 -0.105 0.000 0.980 210 K CA -0.647 55.575 56.287 -0.108 0.000 0.849 210 K CB 1.783 34.243 32.500 -0.066 0.000 1.098 210 K HN 0.618 nan 8.250 nan 0.000 0.445 211 R N 2.602 123.006 120.500 -0.159 0.000 2.575 211 R HA 0.304 4.644 4.340 -0.000 0.000 0.293 211 R C -1.423 174.816 176.300 -0.103 0.000 0.983 211 R CA -0.411 55.642 56.100 -0.080 0.000 0.887 211 R CB 1.902 32.194 30.300 -0.014 0.000 1.184 211 R HN 0.536 nan 8.270 nan 0.000 0.445 212 T N 3.191 117.735 114.554 -0.016 0.000 2.772 212 T HA 0.325 4.675 4.350 -0.000 0.000 0.288 212 T C -0.538 174.010 174.700 -0.253 0.000 0.994 212 T CA -0.434 61.607 62.100 -0.097 0.000 0.951 212 T CB 1.555 70.423 68.868 -0.000 0.000 0.933 212 T HN 0.477 nan 8.240 nan 0.000 0.447 213 T N 3.214 117.466 114.554 -0.503 0.000 2.888 213 T HA 0.619 4.969 4.350 -0.000 0.000 0.284 213 T C -0.977 173.293 174.700 -0.716 0.000 1.017 213 T CA -0.587 61.220 62.100 -0.488 0.000 1.022 213 T CB 0.803 69.364 68.868 -0.512 0.000 1.013 213 T HN 0.443 nan 8.240 nan 0.000 0.465 214 Y N 0.445 120.718 120.300 -0.044 0.000 2.499 214 Y HA 0.584 5.134 4.550 -0.000 0.000 0.347 214 Y C 0.195 176.254 175.900 0.264 0.000 0.987 214 Y CA -1.316 56.857 58.100 0.120 0.000 1.044 214 Y CB 1.208 39.709 38.460 0.069 0.000 1.245 214 Y HN 0.412 nan 8.280 nan 0.000 0.461 215 L N 1.155 122.629 121.223 0.418 0.000 2.479 215 L HA 0.215 4.555 4.340 -0.000 0.000 0.249 215 L C 1.571 178.542 176.870 0.167 0.000 1.178 215 L CA -0.376 54.596 54.840 0.220 0.000 0.811 215 L CB 0.474 42.608 42.059 0.126 0.000 1.187 215 L HN 0.741 nan 8.230 nan 0.000 0.480 216 Q N 0.737 120.592 119.800 0.092 0.000 2.181 216 Q HA -0.205 4.135 4.340 -0.000 0.000 0.205 216 Q C 1.146 177.181 176.000 0.058 0.000 0.980 216 Q CA 1.761 57.603 55.803 0.064 0.000 0.862 216 Q CB -0.119 28.640 28.738 0.036 0.000 0.905 216 Q HN 0.672 nan 8.270 nan 0.000 0.429 217 N N -0.881 117.858 118.700 0.065 0.000 2.421 217 N HA 0.013 4.753 4.740 -0.000 0.000 0.201 217 N C 0.812 176.368 175.510 0.077 0.000 1.198 217 N CA 0.976 54.061 53.050 0.058 0.000 0.838 217 N CB 0.149 38.667 38.487 0.051 0.000 1.011 217 N HN 0.267 nan 8.380 nan 0.000 0.463 218 G N -1.114 107.745 108.800 0.098 0.000 2.189 218 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.267 218 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.267 218 G C 0.045 175.090 174.900 0.243 0.000 0.975 218 G CA 0.738 45.900 45.100 0.104 0.000 0.644 218 G HN 0.485 nan 8.290 nan 0.000 0.537 219 T N 1.774 116.470 114.554 0.236 0.000 2.814 219 T HA 0.570 4.920 4.350 -0.000 0.000 0.297 219 T C 0.735 175.606 174.700 0.285 0.000 0.956 219 T CA 0.467 62.712 62.100 0.241 0.000 1.123 219 T CB 1.424 70.391 68.868 0.164 0.000 0.902 219 T HN 1.255 nan 8.240 nan 0.000 0.528 220 A N 3.347 126.265 122.820 0.164 0.000 2.450 220 A HA 0.509 4.829 4.320 -0.000 0.000 0.255 220 A C 0.638 178.194 177.584 -0.045 0.000 1.096 220 A CA -0.498 51.391 52.037 -0.247 0.000 0.778 220 A CB -0.314 18.423 19.000 -0.439 0.000 1.031 220 A HN 0.990 nan 8.150 nan 0.000 0.494 221 F N 0.261 120.132 119.950 -0.131 0.000 2.740 221 F HA 0.484 5.011 4.527 -0.000 0.000 0.304 221 F C 0.369 176.170 175.800 0.002 0.000 1.098 221 F CA -0.105 57.874 58.000 -0.035 0.000 1.258 221 F CB 0.442 39.424 39.000 -0.030 0.000 1.061 221 F HN 0.517 nan 8.300 nan 0.000 0.598 222 E N 0.386 120.192 120.200 -0.658 0.000 2.290 222 E HA 0.224 4.573 4.350 -0.000 0.000 0.274 222 E C -1.863 174.607 176.600 -0.216 0.000 0.889 222 E CA -0.823 55.374 56.400 -0.339 0.000 0.760 222 E CB 1.401 30.862 29.700 -0.399 0.000 1.206 222 E HN 0.288 nan 8.360 nan 0.000 0.419 223 H N 2.075 121.080 119.070 -0.108 0.000 2.511 223 H HA 0.683 5.239 4.556 -0.000 0.000 0.328 223 H C -1.543 173.809 175.328 0.040 0.000 1.044 223 H CA -0.244 55.764 56.048 -0.068 0.000 1.212 223 H CB 1.449 31.168 29.762 -0.072 0.000 1.428 223 H HN 0.485 nan 8.280 nan 0.000 0.483 224 A N 4.934 127.538 122.820 -0.359 0.000 2.371 224 A HA 0.568 4.888 4.320 -0.000 0.000 0.311 224 A C -0.949 176.465 177.584 -0.283 0.000 1.068 224 A CA -0.926 50.991 52.037 -0.200 0.000 0.744 224 A CB 1.040 19.997 19.000 -0.072 0.000 1.239 224 A HN 0.727 nan 8.150 nan 0.000 0.435 225 K N 1.395 121.706 120.400 -0.150 0.000 2.358 225 K HA 0.653 4.973 4.320 -0.000 0.000 0.260 225 K C -0.833 175.730 176.600 -0.063 0.000 0.956 225 K CA -0.193 56.034 56.287 -0.101 0.000 0.834 225 K CB 1.935 34.406 32.500 -0.050 0.000 1.102 225 K HN 0.661 nan 8.250 nan 0.000 0.431 226 S N 1.016 116.696 115.700 -0.034 0.000 2.599 226 S HA 0.548 5.018 4.470 -0.000 0.000 0.294 226 S C -1.065 173.533 174.600 -0.004 0.000 1.094 226 S CA -0.795 57.382 58.200 -0.039 0.000 0.931 226 S CB 2.041 65.266 63.200 0.041 0.000 1.093 226 S HN 0.236 nan 8.310 nan 0.000 0.488 227 V N 2.563 122.431 119.914 -0.077 0.000 2.409 227 V HA 0.418 4.538 4.120 -0.000 0.000 0.290 227 V C -1.572 174.466 176.094 -0.093 0.000 1.017 227 V CA -0.542 61.742 62.300 -0.027 0.000 0.841 227 V CB 0.635 32.429 31.823 -0.048 0.000 1.003 227 V HN 0.846 nan 8.190 nan 0.000 0.426 228 Y N 3.099 123.356 120.300 -0.072 0.000 2.387 228 Y HA 0.552 5.102 4.550 -0.000 0.000 0.330 228 Y C 1.021 176.931 175.900 0.016 0.000 1.133 228 Y CA -0.819 57.236 58.100 -0.076 0.000 1.152 228 Y CB 1.496 39.843 38.460 -0.188 0.000 1.215 228 Y HN 0.488 nan 8.280 nan 0.000 0.466 229 R N 1.009 121.612 120.500 0.170 0.000 2.449 229 R HA 0.084 4.424 4.340 -0.000 0.000 0.296 229 R C 1.135 177.559 176.300 0.207 0.000 1.047 229 R CA 0.397 56.586 56.100 0.148 0.000 1.018 229 R CB 0.321 30.692 30.300 0.118 0.000 0.962 229 R HN 1.043 nan 8.270 nan 0.000 0.428 230 G N 2.128 111.018 108.800 0.151 0.000 2.598 230 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.215 230 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.215 230 G C 0.757 175.725 174.900 0.114 0.000 1.131 230 G CA 0.426 45.609 45.100 0.138 0.000 0.785 230 G HN 0.746 nan 8.290 nan 0.000 0.539 231 D N -0.184 120.280 120.400 0.106 0.000 2.327 231 D HA 0.021 4.661 4.640 -0.000 0.000 0.205 231 D C 2.097 178.455 176.300 0.096 0.000 0.989 231 D CA 0.201 54.251 54.000 0.083 0.000 0.873 231 D CB -0.177 40.661 40.800 0.063 0.000 0.955 231 D HN 0.313 nan 8.370 nan 0.000 0.515 232 R N -1.828 118.758 120.500 0.143 0.000 2.344 232 R HA 0.179 4.519 4.340 -0.000 0.000 0.209 232 R C -0.467 175.973 176.300 0.233 0.000 0.886 232 R CA -0.238 55.959 56.100 0.163 0.000 1.040 232 R CB 0.839 31.242 30.300 0.171 0.000 1.114 232 R HN 0.131 nan 8.270 nan 0.000 0.547 233 Y N 0.580 120.950 120.300 0.116 0.000 2.350 233 Y HA 0.330 4.880 4.550 -0.000 0.000 0.338 233 Y C -1.049 174.896 175.900 0.075 0.000 0.961 233 Y CA -0.439 57.733 58.100 0.121 0.000 1.100 233 Y CB 2.029 40.622 38.460 0.221 0.000 1.179 233 Y HN -0.248 nan 8.280 nan 0.000 0.454 234 T N 7.328 121.535 114.554 -0.579 0.000 2.841 234 T HA 0.252 4.602 4.350 -0.000 0.000 0.285 234 T C -1.349 172.931 174.700 -0.701 0.000 0.991 234 T CA -0.470 61.367 62.100 -0.438 0.000 0.966 234 T CB 0.510 69.241 68.868 -0.228 0.000 0.962 234 T HN 0.506 nan 8.240 nan 0.000 0.438 235 F N 4.757 124.395 119.950 -0.520 0.000 2.445 235 F HA 0.581 5.108 4.527 -0.000 0.000 0.359 235 F C -0.655 175.041 175.800 -0.175 0.000 1.101 235 F CA -0.289 57.525 58.000 -0.311 0.000 1.177 235 F CB 0.467 39.410 39.000 -0.096 0.000 1.110 235 F HN 0.243 nan 8.300 nan 0.000 0.522 236 V N 6.625 126.094 119.914 -0.742 0.000 2.588 236 V HA 0.444 4.564 4.120 -0.000 0.000 0.304 236 V C -0.737 174.959 176.094 -0.662 0.000 1.042 236 V CA -0.720 61.238 62.300 -0.570 0.000 0.877 236 V CB 1.570 33.187 31.823 -0.344 0.000 0.996 236 V HN 0.806 nan 8.190 nan 0.000 0.425 237 H N 2.705 121.405 119.070 -0.616 0.000 3.079 237 H HA 0.404 4.960 4.556 -0.000 0.000 0.356 237 H C -1.901 173.287 175.328 -0.233 0.000 1.221 237 H CA -0.421 55.403 56.048 -0.375 0.000 1.185 237 H CB 2.007 31.547 29.762 -0.369 0.000 1.882 237 H HN 0.590 nan 8.280 nan 0.000 0.543 238 Y N 2.978 123.162 120.300 -0.193 0.000 2.308 238 Y HA 0.257 4.807 4.550 -0.000 0.000 0.329 238 Y C 0.390 176.345 175.900 0.091 0.000 1.111 238 Y CA -0.580 57.487 58.100 -0.055 0.000 1.179 238 Y CB 1.004 39.394 38.460 -0.117 0.000 1.201 238 Y HN 0.301 nan 8.280 nan 0.000 0.483 239 M N 2.828 122.562 119.600 0.224 0.000 2.253 239 M HA 0.379 4.859 4.480 -0.000 0.000 0.314 239 M C -1.565 174.820 176.300 0.142 0.000 1.019 239 M CA -1.479 53.933 55.300 0.186 0.000 0.932 239 M CB 1.184 33.871 32.600 0.145 0.000 1.606 239 M HN 0.517 nan 8.290 nan 0.000 0.430 240 D N 1.641 122.111 120.400 0.117 0.000 2.193 240 D HA 0.461 5.101 4.640 -0.000 0.000 0.244 240 D C -0.072 176.266 176.300 0.063 0.000 1.064 240 D CA -0.499 53.550 54.000 0.081 0.000 0.845 240 D CB 1.559 42.395 40.800 0.062 0.000 1.148 240 D HN 0.472 nan 8.370 nan 0.000 0.464 241 R N 2.988 123.518 120.500 0.050 0.000 2.347 241 R HA 0.279 4.619 4.340 -0.000 0.000 0.304 241 R C -0.430 175.889 176.300 0.031 0.000 1.072 241 R CA -0.355 55.768 56.100 0.039 0.000 0.980 241 R CB 0.282 30.602 30.300 0.033 0.000 0.986 241 R HN 0.452 nan 8.270 nan 0.000 0.448 242 L N 0.000 121.240 121.223 0.029 0.000 2.949 242 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 242 L CA 0.000 54.854 54.840 0.023 0.000 0.813 242 L CB 0.000 42.072 42.059 0.022 0.000 0.961 242 L HN 0.000 nan 8.230 nan 0.000 0.502