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 1w5s_1_A DATA FIRST_RESID 7 DATA SEQUENCE GLFKDRRVFD ENYIPPELRV RRGEAEALAR IYLNRLLSGA GLSDVNMIYG DATA SEQUENCE SIGRVGIGKT TLAKFTVKRV SEAAAKEGLT VKQAYVNAFN APNLYTILSL DATA SEQUENCE IVRQTGYPIQ VRGAPALDIL KALVDNLYVE NHYLLVILDE FQSMLSSPRI DATA SEQUENCE AAEDLYTLLR VHEEIPSRDG VNRIGFLLVA SDVRALSYMR EKIPQVESQI DATA SEQUENCE GFKLHLPAYK SRELYTILEQ RAELGLRDTV WEPRHLELIS DVYGEDKGGD DATA SEQUENCE GSARRAIVAL KMACEMAEAM GRDSLSEDLV RKAVSENXXX XXXTHELEAL DATA SEQUENCE SIHELIILRL IAEATLGGME WINAGLLRQR YEDASLTMYN VKPRGYTQYH DATA SEQUENCE IYLKHLTSLG LVDAKPSXXX XXXXTTLFRL APHLPADRLI EVVDNIIQAK DATA SEQUENCE MAS 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 7 G C 0.000 174.900 174.900 -0.000 0.000 0.946 7 G CA 0.000 45.139 45.100 0.065 0.000 0.502 8 L N 1.851 123.022 121.223 -0.087 0.000 2.357 8 L HA 0.459 4.798 4.340 -0.000 0.000 0.211 8 L C 0.991 177.717 176.870 -0.240 0.000 1.075 8 L CA 0.407 55.113 54.840 -0.224 0.000 0.830 8 L CB -0.313 41.504 42.059 -0.402 0.000 0.996 8 L HN 0.542 nan 8.230 nan 0.000 0.467 9 F N 0.791 120.730 119.950 -0.018 0.000 2.538 9 F HA 0.044 4.571 4.527 -0.000 0.000 0.371 9 F C 1.662 177.479 175.800 0.028 0.000 1.087 9 F CA 0.128 58.133 58.000 0.008 0.000 1.250 9 F CB 0.367 39.358 39.000 -0.015 0.000 1.110 9 F HN 0.033 nan 8.300 nan 0.000 0.570 10 K N 0.321 120.844 120.400 0.205 0.000 2.334 10 K HA 0.078 4.398 4.320 -0.000 0.000 0.195 10 K C -0.382 176.291 176.600 0.121 0.000 1.045 10 K CA 0.499 56.867 56.287 0.136 0.000 1.004 10 K CB 0.479 33.041 32.500 0.103 0.000 0.837 10 K HN 0.500 nan 8.250 nan 0.000 0.510 11 D N 0.672 121.164 120.400 0.153 0.000 2.365 11 D HA 0.207 4.847 4.640 -0.000 0.000 0.235 11 D C -0.114 176.235 176.300 0.081 0.000 1.368 11 D CA -0.383 53.662 54.000 0.076 0.000 1.001 11 D CB 1.236 42.044 40.800 0.013 0.000 1.364 11 D HN 0.017 nan 8.370 nan 0.000 0.577 12 R N 1.551 122.050 120.500 -0.003 0.000 2.189 12 R HA -0.005 4.335 4.340 -0.000 0.000 0.223 12 R C 1.554 177.783 176.300 -0.117 0.000 1.092 12 R CA 0.787 56.783 56.100 -0.174 0.000 0.989 12 R CB 0.343 30.404 30.300 -0.397 0.000 0.876 12 R HN 0.263 nan 8.270 nan 0.000 0.457 13 R N -0.270 120.159 120.500 -0.118 0.000 2.120 13 R HA -0.083 4.257 4.340 -0.000 0.000 0.234 13 R C 2.055 178.138 176.300 -0.361 0.000 1.123 13 R CA 0.911 56.926 56.100 -0.141 0.000 0.975 13 R CB -0.293 29.965 30.300 -0.070 0.000 0.866 13 R HN 0.018 nan 8.270 nan 0.000 0.446 14 V N 0.105 119.669 119.914 -0.584 0.000 2.568 14 V HA -0.219 3.900 4.120 -0.000 0.000 0.253 14 V C 1.245 176.828 176.094 -0.852 0.000 1.072 14 V CA 1.597 63.166 62.300 -1.219 0.000 1.084 14 V CB -0.412 30.880 31.823 -0.885 0.000 0.676 14 V HN 0.237 nan 8.190 nan 0.000 0.469 15 F N -1.074 118.714 119.950 -0.270 0.000 2.765 15 F HA 0.210 4.736 4.527 -0.000 0.000 0.302 15 F C 0.981 176.731 175.800 -0.083 0.000 1.111 15 F CA -0.478 57.447 58.000 -0.125 0.000 1.359 15 F CB -0.069 38.900 39.000 -0.052 0.000 1.097 15 F HN 0.126 nan 8.300 nan 0.000 0.577 16 D N 1.048 121.468 120.400 0.034 0.000 2.382 16 D HA -0.022 4.618 4.640 -0.000 0.000 0.240 16 D C 1.382 177.723 176.300 0.069 0.000 1.146 16 D CA 0.154 54.183 54.000 0.047 0.000 0.897 16 D CB 0.774 41.595 40.800 0.034 0.000 1.197 16 D HN 0.217 nan 8.370 nan 0.000 0.432 17 E N 1.062 121.296 120.200 0.056 0.000 2.219 17 E HA -0.203 4.147 4.350 -0.000 0.000 0.198 17 E C 1.315 177.940 176.600 0.041 0.000 0.998 17 E CA 0.946 57.376 56.400 0.049 0.000 0.818 17 E CB -0.124 29.601 29.700 0.041 0.000 0.741 17 E HN 0.616 nan 8.360 nan 0.000 0.477 18 N N -0.685 118.040 118.700 0.041 0.000 2.424 18 N HA -0.121 4.619 4.740 -0.000 0.000 0.178 18 N C 0.710 176.230 175.510 0.017 0.000 1.060 18 N CA -0.244 52.809 53.050 0.006 0.000 0.901 18 N CB -0.239 38.242 38.487 -0.009 0.000 0.979 18 N HN 0.005 nan 8.380 nan 0.000 0.451 19 Y N 2.699 122.962 120.300 -0.062 0.000 2.632 19 Y HA 0.096 4.646 4.550 -0.000 0.000 0.329 19 Y C -0.047 175.811 175.900 -0.070 0.000 1.174 19 Y CA -0.348 57.711 58.100 -0.069 0.000 1.469 19 Y CB 0.347 38.755 38.460 -0.087 0.000 1.242 19 Y HN -0.008 nan 8.280 nan 0.000 0.540 20 I N 8.911 129.137 120.570 -0.573 0.000 2.412 20 I HA 0.315 4.485 4.170 -0.000 0.000 0.296 20 I C -2.213 173.324 176.117 -0.967 0.000 0.987 20 I CA -2.353 58.645 61.300 -0.504 0.000 1.180 20 I CB 1.257 39.129 38.000 -0.214 0.000 1.340 20 I HN 0.509 nan 8.210 nan 0.000 0.455 21 P HA 0.249 nan 4.420 nan 0.000 0.274 21 P C -2.121 175.114 177.300 -0.108 0.000 1.246 21 P CA -1.337 61.568 63.100 -0.325 0.000 0.795 21 P CB -0.060 31.599 31.700 -0.068 0.000 1.006 22 P HA -0.018 nan 4.420 nan 0.000 0.223 22 P C 0.001 177.422 177.300 0.201 0.000 1.151 22 P CA 1.409 64.547 63.100 0.063 0.000 0.787 22 P CB 0.652 32.377 31.700 0.041 0.000 0.788 23 E N -0.781 119.509 120.200 0.149 0.000 2.356 23 E HA 0.442 4.792 4.350 -0.000 0.000 0.275 23 E C -0.684 175.815 176.600 -0.167 0.000 0.904 23 E CA -0.946 55.538 56.400 0.140 0.000 0.757 23 E CB 2.151 31.903 29.700 0.086 0.000 1.232 23 E HN -0.049 nan 8.360 nan 0.000 0.442 24 L N 2.001 122.959 121.223 -0.442 0.000 2.334 24 L HA 0.434 4.773 4.340 -0.000 0.000 0.277 24 L C 1.206 177.943 176.870 -0.222 0.000 1.075 24 L CA -0.140 54.408 54.840 -0.487 0.000 0.804 24 L CB 0.800 42.411 42.059 -0.746 0.000 1.174 24 L HN 0.450 nan 8.230 nan 0.000 0.438 25 R N 1.397 121.793 120.500 -0.172 0.000 2.446 25 R HA 0.176 4.516 4.340 -0.000 0.000 0.254 25 R C 0.731 176.983 176.300 -0.079 0.000 0.918 25 R CA 0.016 56.057 56.100 -0.098 0.000 1.069 25 R CB 0.838 31.091 30.300 -0.078 0.000 1.194 25 R HN 0.480 nan 8.270 nan 0.000 0.534 26 V N -0.211 119.642 119.914 -0.102 0.000 3.371 26 V HA 0.134 4.253 4.120 -0.000 0.000 0.246 26 V C 1.213 177.308 176.094 0.002 0.000 1.303 26 V CA 0.436 62.709 62.300 -0.045 0.000 1.156 26 V CB 0.504 32.274 31.823 -0.088 0.000 0.929 26 V HN 0.050 nan 8.190 nan 0.000 0.459 27 R N 1.099 121.572 120.500 -0.044 0.000 2.586 27 R HA 0.246 4.586 4.340 -0.000 0.000 0.336 27 R C 1.875 178.150 176.300 -0.041 0.000 1.060 27 R CA -0.140 55.952 56.100 -0.014 0.000 1.079 27 R CB 0.043 30.332 30.300 -0.017 0.000 1.317 27 R HN 0.517 nan 8.270 nan 0.000 0.568 28 R N -0.484 119.982 120.500 -0.056 0.000 2.100 28 R HA 0.036 4.376 4.340 -0.000 0.000 0.220 28 R C 1.555 177.866 176.300 0.019 0.000 1.091 28 R CA 1.530 57.588 56.100 -0.071 0.000 0.986 28 R CB -0.638 29.619 30.300 -0.071 0.000 0.888 28 R HN 0.071 nan 8.270 nan 0.000 0.444 29 G N 2.292 111.105 108.800 0.022 0.000 2.434 29 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.214 29 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.214 29 G C 0.997 175.926 174.900 0.049 0.000 1.202 29 G CA 0.625 45.747 45.100 0.036 0.000 0.788 29 G HN 0.602 nan 8.290 nan 0.000 0.539 30 E N 0.941 121.173 120.200 0.052 0.000 2.520 30 E HA 0.287 4.637 4.350 -0.000 0.000 0.201 30 E C 1.846 178.507 176.600 0.101 0.000 1.122 30 E CA 0.293 56.738 56.400 0.075 0.000 0.896 30 E CB 0.023 29.775 29.700 0.087 0.000 0.891 30 E HN 0.438 nan 8.360 nan 0.000 0.533 31 A N 1.408 124.297 122.820 0.115 0.000 1.983 31 A HA 0.014 4.334 4.320 -0.000 0.000 0.207 31 A C 1.941 179.620 177.584 0.159 0.000 1.412 31 A CA 0.005 52.153 52.037 0.185 0.000 0.750 31 A CB 0.020 19.204 19.000 0.306 0.000 1.047 31 A HN 0.078 nan 8.150 nan 0.000 0.504 32 E N 0.297 120.586 120.200 0.147 0.000 2.171 32 E HA -0.189 4.161 4.350 -0.000 0.000 0.197 32 E C 2.122 178.748 176.600 0.043 0.000 0.997 32 E CA 0.978 57.431 56.400 0.088 0.000 0.810 32 E CB -0.173 29.573 29.700 0.076 0.000 0.738 32 E HN 0.587 nan 8.360 nan 0.000 0.467 33 A N 0.808 123.647 122.820 0.033 0.000 1.826 33 A HA -0.147 4.173 4.320 -0.000 0.000 0.214 33 A C 2.067 179.624 177.584 -0.045 0.000 1.212 33 A CA 0.815 52.843 52.037 -0.015 0.000 0.605 33 A CB -0.818 18.167 19.000 -0.026 0.000 0.861 33 A HN 0.117 nan 8.150 nan 0.000 0.447 34 L N -0.109 121.091 121.223 -0.039 0.000 1.997 34 L HA -0.334 4.006 4.340 -0.000 0.000 0.227 34 L C 3.049 179.950 176.870 0.052 0.000 1.087 34 L CA 2.527 57.342 54.840 -0.042 0.000 0.797 34 L CB -0.857 41.262 42.059 0.100 0.000 0.902 34 L HN 0.468 nan 8.230 nan 0.000 0.441 35 A N -1.049 121.840 122.820 0.115 0.000 1.954 35 A HA -0.385 3.935 4.320 -0.000 0.000 0.222 35 A C 2.398 180.015 177.584 0.054 0.000 1.199 35 A CA 2.571 54.671 52.037 0.105 0.000 0.657 35 A CB -0.735 18.290 19.000 0.042 0.000 0.823 35 A HN 0.413 nan 8.150 nan 0.000 0.463 36 R N -0.460 120.045 120.500 0.008 0.000 2.081 36 R HA -0.039 4.301 4.340 -0.000 0.000 0.235 36 R C 1.925 178.194 176.300 -0.052 0.000 1.131 36 R CA 1.613 57.698 56.100 -0.025 0.000 0.960 36 R CB -0.511 29.766 30.300 -0.039 0.000 0.856 36 R HN 0.627 nan 8.270 nan 0.000 0.436 37 I N -0.759 119.751 120.570 -0.099 0.000 2.076 37 I HA -0.362 3.807 4.170 -0.000 0.000 0.237 37 I C 1.721 177.769 176.117 -0.115 0.000 1.059 37 I CA 1.719 62.921 61.300 -0.164 0.000 1.317 37 I CB -0.460 37.355 38.000 -0.308 0.000 1.037 37 I HN 0.226 nan 8.210 nan 0.000 0.398 38 Y N -0.004 120.253 120.300 -0.072 0.000 2.181 38 Y HA -0.326 4.224 4.550 -0.000 0.000 0.284 38 Y C 2.417 178.264 175.900 -0.088 0.000 1.179 38 Y CA 1.385 59.447 58.100 -0.064 0.000 1.179 38 Y CB -0.221 38.208 38.460 -0.052 0.000 0.973 38 Y HN 0.159 nan 8.280 nan 0.000 0.519 39 L N -0.012 121.242 121.223 0.053 0.000 2.109 39 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 39 L C 1.658 178.502 176.870 -0.043 0.000 1.086 39 L CA 1.664 56.493 54.840 -0.017 0.000 0.760 39 L CB -0.516 41.528 42.059 -0.024 0.000 0.910 39 L HN 0.195 nan 8.230 nan 0.000 0.437 40 N N -1.175 117.499 118.700 -0.043 0.000 2.104 40 N HA -0.184 4.556 4.740 -0.000 0.000 0.190 40 N C 1.685 177.165 175.510 -0.049 0.000 1.024 40 N CA 0.899 53.919 53.050 -0.049 0.000 0.853 40 N CB -0.055 38.400 38.487 -0.054 0.000 1.008 40 N HN 0.166 nan 8.380 nan 0.000 0.424 41 R N 1.057 121.526 120.500 -0.050 0.000 2.081 41 R HA -0.060 4.280 4.340 -0.000 0.000 0.235 41 R C 2.205 178.471 176.300 -0.057 0.000 1.131 41 R CA 0.769 56.843 56.100 -0.044 0.000 0.960 41 R CB -1.214 29.066 30.300 -0.035 0.000 0.856 41 R HN 0.355 nan 8.270 nan 0.000 0.436 42 L N 0.305 121.475 121.223 -0.088 0.000 1.989 42 L HA -0.206 4.134 4.340 -0.000 0.000 0.211 42 L C 2.171 178.976 176.870 -0.109 0.000 1.071 42 L CA 1.183 55.925 54.840 -0.163 0.000 0.749 42 L CB -0.443 41.472 42.059 -0.240 0.000 0.890 42 L HN 0.103 nan 8.230 nan 0.000 0.431 43 L N -0.355 120.821 121.223 -0.079 0.000 2.291 43 L HA -0.101 4.239 4.340 -0.000 0.000 0.214 43 L C 2.483 179.334 176.870 -0.033 0.000 1.120 43 L CA 1.468 56.277 54.840 -0.051 0.000 0.799 43 L CB -0.737 41.297 42.059 -0.043 0.000 0.925 43 L HN 0.300 nan 8.230 nan 0.000 0.446 44 S N -1.494 114.186 115.700 -0.032 0.000 2.671 44 S HA 0.412 4.882 4.470 -0.000 0.000 0.220 44 S C 1.124 175.717 174.600 -0.012 0.000 0.951 44 S CA 0.065 58.252 58.200 -0.021 0.000 0.932 44 S CB -0.712 62.474 63.200 -0.022 0.000 0.777 44 S HN 0.503 nan 8.310 nan 0.000 0.508 45 G N 1.269 110.063 108.800 -0.010 0.000 2.752 45 G HA2 0.220 4.180 3.960 -0.000 0.000 0.234 45 G HA3 0.220 4.180 3.960 -0.000 0.000 0.234 45 G C 0.202 175.101 174.900 -0.001 0.000 1.367 45 G CA -0.284 44.819 45.100 0.005 0.000 0.879 45 G HN 1.857 nan 8.290 nan 0.000 0.563 46 A N -1.405 121.420 122.820 0.008 0.000 2.136 46 A HA 0.287 4.606 4.320 -0.000 0.000 0.274 46 A C 2.535 180.117 177.584 -0.002 0.000 1.388 46 A CA 1.828 53.865 52.037 0.000 0.000 0.741 46 A CB -1.374 17.622 19.000 -0.006 0.000 1.173 46 A HN 2.792 nan 8.150 nan 0.000 0.329 47 G N 0.253 109.071 108.800 0.029 0.000 2.480 47 G HA2 0.185 4.145 3.960 -0.000 0.000 0.169 47 G HA3 0.185 4.145 3.960 -0.000 0.000 0.169 47 G C 0.625 175.522 174.900 -0.005 0.000 1.566 47 G CA 0.631 45.748 45.100 0.028 0.000 0.887 47 G HN 1.113 nan 8.290 nan 0.000 0.423 48 L N 1.032 122.302 121.223 0.078 0.000 2.280 48 L HA 0.414 4.753 4.340 -0.000 0.000 0.287 48 L C 0.677 177.594 176.870 0.079 0.000 1.023 48 L CA 0.199 55.093 54.840 0.091 0.000 0.819 48 L CB 1.990 44.141 42.059 0.154 0.000 1.212 48 L HN 0.637 nan 8.230 nan 0.000 0.420 49 S N -0.510 115.261 115.700 0.119 0.000 2.456 49 S HA 0.094 4.564 4.470 -0.000 0.000 0.282 49 S C 0.195 174.956 174.600 0.268 0.000 1.057 49 S CA -0.545 57.784 58.200 0.215 0.000 1.321 49 S CB 0.304 63.553 63.200 0.081 0.000 1.117 49 S HN 0.478 nan 8.310 nan 0.000 0.584 50 D N 2.123 122.640 120.400 0.196 0.000 2.443 50 D HA 0.361 5.001 4.640 -0.000 0.000 0.234 50 D C -0.491 175.966 176.300 0.262 0.000 1.172 50 D CA 0.619 54.723 54.000 0.172 0.000 0.878 50 D CB 0.944 41.776 40.800 0.053 0.000 1.204 50 D HN 0.220 nan 8.370 nan 0.000 0.453 51 V N 3.484 123.517 119.914 0.198 0.000 2.407 51 V HA 0.353 4.472 4.120 -0.000 0.000 0.291 51 V C 0.030 176.200 176.094 0.127 0.000 1.018 51 V CA -0.878 61.539 62.300 0.195 0.000 0.842 51 V CB 1.366 33.254 31.823 0.109 0.000 0.996 51 V HN 0.422 nan 8.190 nan 0.000 0.426 52 N N 3.976 122.774 118.700 0.163 0.000 2.457 52 N HA 0.743 5.483 4.740 -0.000 0.000 0.290 52 N C -0.875 174.700 175.510 0.109 0.000 1.232 52 N CA -0.682 52.450 53.050 0.137 0.000 0.852 52 N CB 2.435 41.020 38.487 0.163 0.000 1.313 52 N HN 0.647 nan 8.380 nan 0.000 0.522 53 M N 1.129 120.783 119.600 0.090 0.000 2.371 53 M HA 0.506 4.985 4.480 -0.000 0.000 0.287 53 M C -1.921 174.417 176.300 0.064 0.000 1.149 53 M CA -0.488 54.857 55.300 0.076 0.000 0.929 53 M CB 1.924 34.574 32.600 0.084 0.000 1.683 53 M HN 0.432 nan 8.290 nan 0.000 0.470 54 I N 5.159 125.777 120.570 0.080 0.000 2.436 54 I HA 0.505 4.674 4.170 -0.000 0.000 0.289 54 I C -1.277 174.899 176.117 0.098 0.000 1.010 54 I CA -0.653 60.648 61.300 0.000 0.000 1.098 54 I CB 1.575 39.579 38.000 0.006 0.000 1.266 54 I HN 0.707 nan 8.210 nan 0.000 0.434 55 Y N 3.838 124.108 120.300 -0.050 0.000 2.677 55 Y HA 0.977 5.527 4.550 -0.000 0.000 0.334 55 Y C -0.086 175.742 175.900 -0.119 0.000 1.154 55 Y CA -1.071 57.003 58.100 -0.043 0.000 1.070 55 Y CB 1.108 39.566 38.460 -0.003 0.000 1.294 55 Y HN 0.504 nan 8.280 nan 0.000 0.475 56 G N 0.027 108.852 108.800 0.043 0.000 3.108 56 G HA2 0.538 4.498 3.960 -0.000 0.000 0.268 56 G HA3 0.538 4.498 3.960 -0.000 0.000 0.268 56 G C -1.283 173.728 174.900 0.186 0.000 1.361 56 G CA -1.216 43.806 45.100 -0.132 0.000 1.047 56 G HN 0.687 nan 8.290 nan 0.000 0.540 57 S N -0.968 114.856 115.700 0.206 0.000 2.624 57 S HA 0.279 4.749 4.470 -0.000 0.000 0.263 57 S C 0.375 175.080 174.600 0.176 0.000 1.287 57 S CA -0.351 58.018 58.200 0.282 0.000 0.990 57 S CB 1.067 64.422 63.200 0.258 0.000 0.950 57 S HN 0.516 nan 8.310 nan 0.000 0.561 58 I N 1.035 121.709 120.570 0.172 0.000 2.529 58 I HA 0.408 4.578 4.170 -0.000 0.000 0.284 58 I C 1.195 177.371 176.117 0.098 0.000 1.082 58 I CA 0.896 62.268 61.300 0.119 0.000 1.406 58 I CB 0.127 38.216 38.000 0.149 0.000 1.405 58 I HN 0.896 nan 8.210 nan 0.000 0.548 59 G N 6.184 115.029 108.800 0.075 0.000 2.225 59 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.254 59 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.254 59 G C 0.241 175.302 174.900 0.269 0.000 0.988 59 G CA -0.353 44.862 45.100 0.192 0.000 0.625 59 G HN 0.550 nan 8.290 nan 0.000 0.527 60 R N 0.403 121.003 120.500 0.166 0.000 2.308 60 R HA 0.624 4.964 4.340 -0.000 0.000 0.305 60 R C 0.416 176.775 176.300 0.098 0.000 1.053 60 R CA 0.231 56.393 56.100 0.102 0.000 0.957 60 R CB 1.417 31.746 30.300 0.048 0.000 1.022 60 R HN 0.968 nan 8.270 nan 0.000 0.461 61 V N -1.939 118.008 119.914 0.056 0.000 3.040 61 V HA 0.827 4.947 4.120 -0.000 0.000 0.312 61 V C 0.723 176.825 176.094 0.013 0.000 1.115 61 V CA -0.237 62.088 62.300 0.042 0.000 0.998 61 V CB 1.826 33.666 31.823 0.028 0.000 1.042 61 V HN 0.861 nan 8.190 nan 0.000 0.433 62 G N 2.183 110.997 108.800 0.024 0.000 2.160 62 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.244 62 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.244 62 G C 0.267 175.215 174.900 0.080 0.000 1.022 62 G CA 0.691 45.816 45.100 0.043 0.000 0.741 62 G HN 2.086 nan 8.290 nan 0.000 0.508 63 I N -3.309 117.257 120.570 -0.007 0.000 3.928 63 I HA 0.563 4.733 4.170 -0.000 0.000 0.335 63 I C 1.505 177.523 176.117 -0.166 0.000 1.325 63 I CA 0.390 61.574 61.300 -0.193 0.000 1.107 63 I CB 0.268 38.086 38.000 -0.304 0.000 1.014 63 I HN 1.075 nan 8.210 nan 0.000 0.400 64 G N 1.891 110.722 108.800 0.051 0.000 2.134 64 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.209 64 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.209 64 G C 0.745 175.654 174.900 0.015 0.000 0.993 64 G CA 0.340 45.493 45.100 0.089 0.000 0.669 64 G HN 0.460 nan 8.290 nan 0.000 0.519 65 K N -0.355 120.039 120.400 -0.010 0.000 1.973 65 K HA -0.067 4.253 4.320 -0.000 0.000 0.212 65 K C 2.629 179.251 176.600 0.037 0.000 1.047 65 K CA 1.952 58.237 56.287 -0.004 0.000 0.937 65 K CB -0.450 32.048 32.500 -0.004 0.000 0.721 65 K HN 0.297 nan 8.250 nan 0.000 0.440 66 T N 0.956 115.539 114.554 0.050 0.000 2.684 66 T HA -0.149 4.201 4.350 -0.000 0.000 0.267 66 T C 1.969 176.687 174.700 0.031 0.000 1.036 66 T CA 1.994 64.134 62.100 0.066 0.000 1.148 66 T CB -0.441 68.463 68.868 0.060 0.000 0.863 66 T HN 0.318 nan 8.240 nan 0.000 0.436 67 T N 2.213 116.777 114.554 0.017 0.000 2.708 67 T HA -0.034 4.316 4.350 -0.000 0.000 0.266 67 T C 1.883 176.614 174.700 0.050 0.000 1.037 67 T CA 0.833 62.938 62.100 0.008 0.000 1.146 67 T CB -0.484 68.379 68.868 -0.009 0.000 0.865 67 T HN 0.106 nan 8.240 nan 0.000 0.435 68 L N 1.277 122.530 121.223 0.049 0.000 2.046 68 L HA 0.061 4.401 4.340 -0.000 0.000 0.208 68 L C 2.554 179.499 176.870 0.125 0.000 1.077 68 L CA 1.761 56.648 54.840 0.080 0.000 0.747 68 L CB -1.021 41.070 42.059 0.054 0.000 0.896 68 L HN 0.231 nan 8.230 nan 0.000 0.432 69 A N -0.655 122.226 122.820 0.101 0.000 1.855 69 A HA -0.201 4.119 4.320 -0.000 0.000 0.215 69 A C 2.306 179.941 177.584 0.086 0.000 1.191 69 A CA 1.781 53.883 52.037 0.108 0.000 0.613 69 A CB -0.508 18.564 19.000 0.119 0.000 0.829 69 A HN 0.447 nan 8.150 nan 0.000 0.442 70 K N -1.554 118.882 120.400 0.060 0.000 2.074 70 K HA -0.180 4.140 4.320 -0.000 0.000 0.209 70 K C 1.811 178.423 176.600 0.020 0.000 1.048 70 K CA 1.812 58.099 56.287 0.000 0.000 0.926 70 K CB -0.370 32.077 32.500 -0.088 0.000 0.713 70 K HN 0.512 nan 8.250 nan 0.000 0.444 71 F N 1.785 121.693 119.950 -0.070 0.000 2.206 71 F HA -0.170 4.357 4.527 -0.000 0.000 0.298 71 F C 2.224 177.996 175.800 -0.046 0.000 1.090 71 F CA 1.308 59.267 58.000 -0.069 0.000 1.323 71 F CB -0.136 38.826 39.000 -0.063 0.000 1.028 71 F HN -0.069 nan 8.300 nan 0.000 0.492 72 T N -0.160 114.497 114.554 0.172 0.000 2.708 72 T HA -0.165 4.185 4.350 -0.000 0.000 0.266 72 T C 2.155 176.814 174.700 -0.068 0.000 1.037 72 T CA 1.640 63.792 62.100 0.087 0.000 1.146 72 T CB -0.639 68.323 68.868 0.155 0.000 0.865 72 T HN 0.087 nan 8.240 nan 0.000 0.435 73 V N 1.776 121.630 119.914 -0.099 0.000 2.392 73 V HA -0.194 3.926 4.120 -0.000 0.000 0.249 73 V C 2.499 178.480 176.094 -0.189 0.000 1.059 73 V CA 1.754 63.949 62.300 -0.175 0.000 1.051 73 V CB -0.565 31.171 31.823 -0.146 0.000 0.658 73 V HN 0.473 nan 8.190 nan 0.000 0.455 74 K N -0.190 120.080 120.400 -0.216 0.000 2.026 74 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 74 K C 2.414 178.841 176.600 -0.289 0.000 1.048 74 K CA 1.254 57.383 56.287 -0.264 0.000 0.929 74 K CB -0.078 32.220 32.500 -0.336 0.000 0.713 74 K HN 0.221 nan 8.250 nan 0.000 0.439 75 R N 0.627 120.915 120.500 -0.352 0.000 2.092 75 R HA -0.047 4.293 4.340 -0.000 0.000 0.231 75 R C 2.353 178.558 176.300 -0.158 0.000 1.119 75 R CA 0.842 56.778 56.100 -0.273 0.000 0.970 75 R CB -0.819 29.320 30.300 -0.270 0.000 0.864 75 R HN 0.136 nan 8.270 nan 0.000 0.440 76 V N 0.898 120.730 119.914 -0.136 0.000 2.231 76 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 76 V C 2.409 178.430 176.094 -0.122 0.000 1.054 76 V CA 2.166 64.400 62.300 -0.111 0.000 1.015 76 V CB -0.755 30.980 31.823 -0.148 0.000 0.638 76 V HN 0.296 nan 8.190 nan 0.000 0.444 77 S N -0.766 114.849 115.700 -0.142 0.000 2.390 77 S HA -0.344 4.126 4.470 -0.000 0.000 0.234 77 S C 1.937 176.472 174.600 -0.108 0.000 1.063 77 S CA 2.435 60.560 58.200 -0.124 0.000 1.108 77 S CB -0.350 62.769 63.200 -0.136 0.000 0.975 77 S HN 0.751 nan 8.310 nan 0.000 0.442 78 E N 0.488 120.616 120.200 -0.120 0.000 2.028 78 E HA -0.028 4.322 4.350 -0.000 0.000 0.190 78 E C 2.459 179.011 176.600 -0.080 0.000 0.984 78 E CA 0.915 57.254 56.400 -0.103 0.000 0.800 78 E CB -0.304 29.323 29.700 -0.122 0.000 0.758 78 E HN 0.514 nan 8.360 nan 0.000 0.448 79 A N 1.671 124.443 122.820 -0.081 0.000 1.908 79 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 79 A C 2.423 179.972 177.584 -0.058 0.000 1.181 79 A CA 1.935 53.936 52.037 -0.061 0.000 0.627 79 A CB -0.847 18.121 19.000 -0.054 0.000 0.818 79 A HN 0.300 nan 8.150 nan 0.000 0.445 80 A N -0.160 122.619 122.820 -0.069 0.000 1.908 80 A HA 0.105 4.425 4.320 -0.000 0.000 0.218 80 A C 2.527 180.082 177.584 -0.047 0.000 1.181 80 A CA 2.295 54.291 52.037 -0.067 0.000 0.627 80 A CB -1.110 17.838 19.000 -0.087 0.000 0.818 80 A HN 1.182 nan 8.150 nan 0.000 0.445 81 A N -0.292 122.498 122.820 -0.050 0.000 1.940 81 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 81 A C 2.081 179.648 177.584 -0.029 0.000 1.176 81 A CA 1.951 53.964 52.037 -0.039 0.000 0.631 81 A CB -0.457 18.512 19.000 -0.050 0.000 0.814 81 A HN 0.563 nan 8.150 nan 0.000 0.446 82 K N -0.392 119.989 120.400 -0.033 0.000 2.283 82 K HA -0.073 4.246 4.320 -0.000 0.000 0.202 82 K C 0.966 177.554 176.600 -0.019 0.000 1.048 82 K CA 1.070 57.342 56.287 -0.025 0.000 0.948 82 K CB 0.034 32.517 32.500 -0.028 0.000 0.742 82 K HN 0.423 nan 8.250 nan 0.000 0.458 83 E N -0.239 119.948 120.200 -0.021 0.000 2.465 83 E HA 0.029 4.379 4.350 -0.000 0.000 0.191 83 E C 0.651 177.249 176.600 -0.003 0.000 1.053 83 E CA 0.282 56.673 56.400 -0.016 0.000 0.869 83 E CB 0.580 30.265 29.700 -0.026 0.000 0.977 83 E HN 0.420 nan 8.360 nan 0.000 0.483 84 G N 1.763 110.563 108.800 0.000 0.000 2.249 84 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.273 84 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.273 84 G C 0.777 175.700 174.900 0.038 0.000 1.036 84 G CA 0.644 45.753 45.100 0.015 0.000 0.824 84 G HN 0.349 nan 8.290 nan 0.000 0.504 85 L N -1.153 120.092 121.223 0.036 0.000 2.269 85 L HA 0.215 4.555 4.340 -0.000 0.000 0.200 85 L C 1.421 178.385 176.870 0.158 0.000 1.069 85 L CA 1.173 56.070 54.840 0.094 0.000 0.804 85 L CB -0.075 41.997 42.059 0.023 0.000 0.987 85 L HN 0.393 nan 8.230 nan 0.000 0.468 86 T N 0.262 114.858 114.554 0.070 0.000 3.214 86 T HA -0.097 4.253 4.350 -0.000 0.000 0.436 86 T C -0.618 174.125 174.700 0.071 0.000 0.771 86 T CA 0.192 62.303 62.100 0.019 0.000 2.303 86 T CB -1.212 67.617 68.868 -0.065 0.000 1.708 86 T HN 0.148 nan 8.240 nan 0.000 0.700 87 V N 3.517 123.431 119.914 0.001 0.000 2.370 87 V HA 0.651 4.771 4.120 -0.000 0.000 0.283 87 V C 0.243 176.292 176.094 -0.074 0.000 1.023 87 V CA -0.654 61.649 62.300 0.006 0.000 0.857 87 V CB 1.293 33.099 31.823 -0.029 0.000 0.985 87 V HN 0.519 nan 8.190 nan 0.000 0.443 88 K N 5.209 125.570 120.400 -0.065 0.000 2.098 88 K HA 0.494 4.813 4.320 -0.000 0.000 0.261 88 K C -0.735 175.805 176.600 -0.100 0.000 0.987 88 K CA -0.484 55.739 56.287 -0.107 0.000 0.916 88 K CB 1.615 34.046 32.500 -0.115 0.000 1.039 88 K HN 0.792 nan 8.250 nan 0.000 0.455 89 Q N 0.453 120.189 119.800 -0.107 0.000 2.316 89 Q HA 0.593 4.933 4.340 -0.000 0.000 0.264 89 Q C -1.090 174.870 176.000 -0.067 0.000 0.987 89 Q CA -0.887 54.860 55.803 -0.092 0.000 0.852 89 Q CB 2.122 30.806 28.738 -0.090 0.000 1.287 89 Q HN 0.615 nan 8.270 nan 0.000 0.448 90 A N 2.449 125.241 122.820 -0.047 0.000 2.371 90 A HA 0.626 4.945 4.320 -0.000 0.000 0.311 90 A C -2.028 175.590 177.584 0.057 0.000 1.068 90 A CA -0.549 51.482 52.037 -0.010 0.000 0.744 90 A CB 1.119 20.094 19.000 -0.042 0.000 1.239 90 A HN 0.707 nan 8.150 nan 0.000 0.435 91 Y N 2.046 122.320 120.300 -0.044 0.000 2.350 91 Y HA 0.613 5.163 4.550 -0.000 0.000 0.338 91 Y C -1.345 174.547 175.900 -0.012 0.000 0.961 91 Y CA -0.830 57.254 58.100 -0.027 0.000 1.100 91 Y CB 1.864 40.306 38.460 -0.031 0.000 1.179 91 Y HN 0.490 nan 8.280 nan 0.000 0.454 92 V N 6.601 126.103 119.914 -0.687 0.000 2.525 92 V HA 0.278 4.398 4.120 -0.000 0.000 0.299 92 V C -0.677 175.004 176.094 -0.688 0.000 1.034 92 V CA -1.133 60.859 62.300 -0.513 0.000 0.863 92 V CB 1.664 33.364 31.823 -0.205 0.000 0.999 92 V HN 0.795 nan 8.190 nan 0.000 0.423 93 N N 2.934 121.320 118.700 -0.524 0.000 2.430 93 N HA 0.301 5.041 4.740 -0.000 0.000 0.265 93 N C 1.036 176.438 175.510 -0.180 0.000 1.100 93 N CA 0.423 53.283 53.050 -0.316 0.000 0.961 93 N CB 2.129 40.553 38.487 -0.104 0.000 1.075 93 N HN 0.801 nan 8.380 nan 0.000 0.478 94 A N 4.303 126.991 122.820 -0.219 0.000 1.978 94 A HA -0.142 4.178 4.320 -0.000 0.000 0.220 94 A C 1.265 178.883 177.584 0.057 0.000 1.170 94 A CA 1.115 53.086 52.037 -0.111 0.000 0.636 94 A CB -0.570 18.338 19.000 -0.154 0.000 0.810 94 A HN 0.669 nan 8.150 nan 0.000 0.448 95 F N 0.194 120.135 119.950 -0.015 0.000 2.664 95 F HA -0.041 4.486 4.527 -0.000 0.000 0.297 95 F C 1.311 177.113 175.800 0.003 0.000 1.164 95 F CA 0.663 58.661 58.000 -0.003 0.000 1.472 95 F CB -1.196 37.812 39.000 0.013 0.000 1.108 95 F HN 0.378 nan 8.300 nan 0.000 0.596 96 N N -0.762 118.028 118.700 0.150 0.000 2.200 96 N HA 0.409 5.149 4.740 -0.000 0.000 0.224 96 N C 0.096 175.642 175.510 0.059 0.000 1.179 96 N CA 0.144 53.251 53.050 0.095 0.000 0.877 96 N CB 0.680 39.213 38.487 0.076 0.000 1.072 96 N HN 0.035 nan 8.380 nan 0.000 0.519 97 A N 1.143 123.995 122.820 0.053 0.000 3.156 97 A HA 0.363 4.683 4.320 -0.000 0.000 0.311 97 A C -2.205 175.401 177.584 0.037 0.000 1.129 97 A CA -0.883 51.174 52.037 0.033 0.000 0.809 97 A CB 0.543 19.543 19.000 0.000 0.000 1.257 97 A HN -0.085 nan 8.150 nan 0.000 0.491 98 P HA -0.030 nan 4.420 nan 0.000 0.230 98 P C -0.061 177.260 177.300 0.036 0.000 1.158 98 P CA 1.292 64.416 63.100 0.040 0.000 0.769 98 P CB 0.015 31.741 31.700 0.044 0.000 0.807 99 N N -2.866 115.865 118.700 0.053 0.000 2.934 99 N HA 0.108 4.848 4.740 -0.000 0.000 0.253 99 N C 0.178 175.727 175.510 0.066 0.000 1.466 99 N CA -0.887 52.198 53.050 0.059 0.000 0.858 99 N CB -0.091 38.445 38.487 0.082 0.000 1.459 99 N HN -0.328 nan 8.380 nan 0.000 0.532 100 L N -0.066 121.197 121.223 0.066 0.000 2.012 100 L HA -0.021 4.318 4.340 -0.000 0.000 0.210 100 L C 2.002 178.914 176.870 0.070 0.000 1.073 100 L CA 1.757 56.633 54.840 0.059 0.000 0.748 100 L CB -1.091 41.004 42.059 0.059 0.000 0.891 100 L HN 0.734 nan 8.230 nan 0.000 0.431 101 Y N 0.098 120.409 120.300 0.019 0.000 2.102 101 Y HA -0.353 4.197 4.550 -0.000 0.000 0.280 101 Y C 2.331 178.245 175.900 0.023 0.000 1.178 101 Y CA 2.712 60.825 58.100 0.021 0.000 1.146 101 Y CB -0.702 37.768 38.460 0.018 0.000 0.968 101 Y HN 0.266 nan 8.280 nan 0.000 0.504 102 T N 0.749 115.339 114.554 0.061 0.000 2.985 102 T HA -0.054 4.296 4.350 -0.000 0.000 0.266 102 T C 1.942 176.598 174.700 -0.072 0.000 1.076 102 T CA 1.357 63.452 62.100 -0.009 0.000 1.135 102 T CB -0.295 68.639 68.868 0.111 0.000 0.890 102 T HN 0.342 nan 8.240 nan 0.000 0.480 103 I N 0.971 121.517 120.570 -0.040 0.000 2.179 103 I HA -0.136 4.034 4.170 -0.000 0.000 0.242 103 I C 2.214 178.295 176.117 -0.059 0.000 1.088 103 I CA 1.304 62.583 61.300 -0.034 0.000 1.357 103 I CB -0.357 37.645 38.000 0.004 0.000 1.051 103 I HN 0.187 nan 8.210 nan 0.000 0.409 104 L N -0.238 120.931 121.223 -0.091 0.000 2.093 104 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 104 L C 2.731 179.510 176.870 -0.152 0.000 1.085 104 L CA 1.462 56.245 54.840 -0.095 0.000 0.755 104 L CB -0.596 41.407 42.059 -0.094 0.000 0.904 104 L HN 0.303 nan 8.230 nan 0.000 0.435 105 S N 0.157 115.689 115.700 -0.279 0.000 2.383 105 S HA -0.109 4.361 4.470 -0.000 0.000 0.227 105 S C 2.003 176.527 174.600 -0.127 0.000 1.026 105 S CA 0.872 58.909 58.200 -0.271 0.000 0.981 105 S CB -0.133 62.779 63.200 -0.479 0.000 0.818 105 S HN 0.322 nan 8.310 nan 0.000 0.472 106 L N 0.621 121.786 121.223 -0.097 0.000 2.056 106 L HA 0.004 4.343 4.340 -0.000 0.000 0.207 106 L C 2.440 179.283 176.870 -0.045 0.000 1.078 106 L CA 1.120 55.930 54.840 -0.051 0.000 0.749 106 L CB -0.460 41.577 42.059 -0.037 0.000 0.901 106 L HN 0.351 nan 8.230 nan 0.000 0.433 107 I N -0.442 120.099 120.570 -0.049 0.000 2.142 107 I HA -0.271 3.899 4.170 -0.000 0.000 0.240 107 I C 2.600 178.687 176.117 -0.049 0.000 1.078 107 I CA 1.635 62.912 61.300 -0.039 0.000 1.343 107 I CB -0.395 37.594 38.000 -0.019 0.000 1.046 107 I HN 0.184 nan 8.210 nan 0.000 0.405 108 V N 0.059 119.949 119.914 -0.041 0.000 2.392 108 V HA -0.294 3.826 4.120 -0.000 0.000 0.249 108 V C 2.578 178.643 176.094 -0.049 0.000 1.059 108 V CA 2.083 64.367 62.300 -0.027 0.000 1.051 108 V CB -0.934 30.897 31.823 0.013 0.000 0.658 108 V HN 0.424 nan 8.190 nan 0.000 0.455 109 R N -0.065 120.409 120.500 -0.044 0.000 2.105 109 R HA -0.196 4.144 4.340 -0.000 0.000 0.239 109 R C 2.433 178.698 176.300 -0.058 0.000 1.135 109 R CA 2.255 58.332 56.100 -0.038 0.000 0.967 109 R CB -0.338 29.948 30.300 -0.023 0.000 0.861 109 R HN 0.722 nan 8.270 nan 0.000 0.442 110 Q N -0.774 118.986 119.800 -0.066 0.000 2.311 110 Q HA -0.078 4.262 4.340 -0.000 0.000 0.203 110 Q C 1.937 177.848 176.000 -0.149 0.000 0.954 110 Q CA 1.693 57.448 55.803 -0.079 0.000 0.885 110 Q CB 0.262 28.969 28.738 -0.051 0.000 0.963 110 Q HN 0.540 nan 8.270 nan 0.000 0.471 111 T N -3.067 111.351 114.554 -0.227 0.000 2.915 111 T HA -0.026 4.324 4.350 -0.000 0.000 0.269 111 T C 1.673 176.079 174.700 -0.490 0.000 1.071 111 T CA 0.954 62.766 62.100 -0.480 0.000 1.132 111 T CB -0.303 68.118 68.868 -0.746 0.000 0.878 111 T HN 0.454 nan 8.240 nan 0.000 0.479 112 G N 0.472 109.127 108.800 -0.242 0.000 2.189 112 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.267 112 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.267 112 G C 0.119 175.024 174.900 0.010 0.000 0.975 112 G CA 0.361 45.396 45.100 -0.107 0.000 0.644 112 G HN 0.741 nan 8.290 nan 0.000 0.537 113 Y N 0.418 120.727 120.300 0.015 0.000 2.480 113 Y HA 0.349 4.899 4.550 -0.000 0.000 0.338 113 Y C -1.378 174.524 175.900 0.003 0.000 1.220 113 Y CA -1.680 56.425 58.100 0.008 0.000 1.430 113 Y CB 0.675 39.139 38.460 0.006 0.000 1.311 113 Y HN -0.006 nan 8.280 nan 0.000 0.575 114 P HA 0.165 nan 4.420 nan 0.000 0.226 114 P C -0.783 176.561 177.300 0.073 0.000 1.783 114 P CA 0.381 63.535 63.100 0.090 0.000 0.980 114 P CB -0.480 31.252 31.700 0.053 0.000 1.967 115 I N 1.005 121.629 120.570 0.089 0.000 2.297 115 I HA 0.105 4.275 4.170 -0.000 0.000 0.291 115 I C 0.910 177.059 176.117 0.053 0.000 1.033 115 I CA -0.865 60.475 61.300 0.067 0.000 1.253 115 I CB 0.640 38.690 38.000 0.083 0.000 1.396 115 I HN 0.016 nan 8.210 nan 0.000 0.476 116 Q N 4.336 124.164 119.800 0.047 0.000 2.618 116 Q HA -0.061 4.278 4.340 -0.000 0.000 0.344 116 Q C 0.444 176.483 176.000 0.064 0.000 1.073 116 Q CA 0.655 56.489 55.803 0.052 0.000 1.105 116 Q CB 1.013 29.779 28.738 0.047 0.000 1.028 116 Q HN 0.616 nan 8.270 nan 0.000 0.397 117 V N 3.615 123.577 119.914 0.079 0.000 3.251 117 V HA 0.070 4.190 4.120 -0.000 0.000 0.239 117 V C 0.761 176.983 176.094 0.213 0.000 1.332 117 V CA 0.062 62.424 62.300 0.104 0.000 1.224 117 V CB 0.263 32.107 31.823 0.035 0.000 1.004 117 V HN 0.634 nan 8.190 nan 0.000 0.464 118 R N 1.220 121.812 120.500 0.153 0.000 2.513 118 R HA 0.245 4.585 4.340 -0.000 0.000 0.333 118 R C 1.241 177.602 176.300 0.101 0.000 0.925 118 R CA 1.131 57.311 56.100 0.134 0.000 1.072 118 R CB -0.346 30.001 30.300 0.078 0.000 0.914 118 R HN 0.599 nan 8.270 nan 0.000 0.408 119 G N 2.106 110.947 108.800 0.069 0.000 2.153 119 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.252 119 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.252 119 G C -0.069 174.854 174.900 0.039 0.000 0.994 119 G CA 0.181 45.284 45.100 0.004 0.000 0.698 119 G HN 0.820 nan 8.290 nan 0.000 0.521 120 A N -0.078 122.818 122.820 0.126 0.000 2.312 120 A HA 0.875 5.195 4.320 -0.000 0.000 0.328 120 A C -1.863 175.819 177.584 0.164 0.000 1.158 120 A CA -1.482 50.634 52.037 0.132 0.000 0.821 120 A CB 1.106 20.193 19.000 0.146 0.000 1.170 120 A HN 0.133 nan 8.150 nan 0.000 0.490 121 P HA 0.275 nan 4.420 nan 0.000 0.271 121 P C 0.910 178.300 177.300 0.151 0.000 1.218 121 P CA 0.407 63.575 63.100 0.114 0.000 0.780 121 P CB 0.933 32.674 31.700 0.068 0.000 0.901 122 A N 2.781 125.705 122.820 0.173 0.000 1.884 122 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 122 A C 1.924 179.556 177.584 0.080 0.000 1.197 122 A CA 1.872 53.988 52.037 0.133 0.000 0.637 122 A CB -1.639 17.436 19.000 0.125 0.000 0.827 122 A HN 0.571 nan 8.150 nan 0.000 0.450 123 L N 0.036 121.301 121.223 0.070 0.000 2.043 123 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 123 L C 1.666 178.564 176.870 0.047 0.000 1.075 123 L CA 2.523 57.394 54.840 0.052 0.000 0.752 123 L CB -0.744 41.341 42.059 0.044 0.000 0.891 123 L HN 0.383 nan 8.230 nan 0.000 0.432 124 D N -0.749 119.683 120.400 0.053 0.000 2.178 124 D HA -0.114 4.526 4.640 -0.000 0.000 0.202 124 D C 2.331 178.659 176.300 0.046 0.000 0.974 124 D CA 1.372 55.400 54.000 0.047 0.000 0.841 124 D CB 0.063 40.894 40.800 0.051 0.000 0.953 124 D HN 0.433 nan 8.370 nan 0.000 0.478 125 I N 0.352 120.954 120.570 0.052 0.000 2.252 125 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 125 I C 2.287 178.426 176.117 0.037 0.000 1.102 125 I CA 0.376 61.700 61.300 0.039 0.000 1.385 125 I CB -0.028 37.981 38.000 0.015 0.000 1.064 125 I HN 0.001 nan 8.210 nan 0.000 0.414 126 L N 1.099 122.345 121.223 0.039 0.000 2.046 126 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 126 L C 2.386 179.280 176.870 0.040 0.000 1.077 126 L CA 1.896 56.761 54.840 0.043 0.000 0.747 126 L CB -0.640 41.445 42.059 0.045 0.000 0.896 126 L HN 0.075 nan 8.230 nan 0.000 0.432 127 K N -0.664 119.757 120.400 0.034 0.000 2.063 127 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 127 K C 2.041 178.656 176.600 0.026 0.000 1.048 127 K CA 1.439 57.742 56.287 0.027 0.000 0.928 127 K CB -0.425 32.089 32.500 0.022 0.000 0.713 127 K HN 0.454 nan 8.250 nan 0.000 0.442 128 A N 1.128 123.965 122.820 0.028 0.000 1.969 128 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 128 A C 2.055 179.652 177.584 0.023 0.000 1.169 128 A CA 0.982 53.031 52.037 0.021 0.000 0.635 128 A CB -0.355 18.661 19.000 0.026 0.000 0.810 128 A HN 0.217 nan 8.150 nan 0.000 0.445 129 L N -0.349 120.904 121.223 0.049 0.000 2.072 129 L HA -0.053 4.287 4.340 -0.000 0.000 0.205 129 L C 2.373 179.279 176.870 0.059 0.000 1.079 129 L CA 1.664 56.553 54.840 0.081 0.000 0.752 129 L CB -0.478 41.639 42.059 0.097 0.000 0.906 129 L HN 0.131 nan 8.230 nan 0.000 0.436 130 V N -0.205 119.740 119.914 0.052 0.000 2.332 130 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 130 V C 2.251 178.370 176.094 0.042 0.000 1.055 130 V CA 2.108 64.442 62.300 0.057 0.000 1.038 130 V CB -0.669 31.189 31.823 0.058 0.000 0.651 130 V HN 0.497 nan 8.190 nan 0.000 0.450 131 D N -0.313 120.100 120.400 0.023 0.000 2.144 131 D HA -0.132 4.508 4.640 -0.000 0.000 0.200 131 D C 2.133 178.417 176.300 -0.027 0.000 0.978 131 D CA 0.986 55.006 54.000 0.034 0.000 0.833 131 D CB -0.156 40.655 40.800 0.018 0.000 0.961 131 D HN 0.344 nan 8.370 nan 0.000 0.470 132 N N -0.198 118.417 118.700 -0.142 0.000 2.188 132 N HA -0.120 4.620 4.740 -0.000 0.000 0.184 132 N C 1.526 176.751 175.510 -0.475 0.000 1.018 132 N CA 0.431 53.238 53.050 -0.405 0.000 0.858 132 N CB 0.018 38.079 38.487 -0.709 0.000 0.989 132 N HN 0.174 nan 8.380 nan 0.000 0.426 133 L N 0.563 121.644 121.223 -0.237 0.000 2.056 133 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 133 L C 2.181 178.962 176.870 -0.150 0.000 1.078 133 L CA 1.353 56.117 54.840 -0.126 0.000 0.749 133 L CB -1.511 40.560 42.059 0.021 0.000 0.901 133 L HN 0.218 nan 8.230 nan 0.000 0.433 134 Y N -0.207 119.984 120.300 -0.181 0.000 2.089 134 Y HA -0.240 4.310 4.550 -0.000 0.000 0.282 134 Y C 2.480 178.265 175.900 -0.192 0.000 1.139 134 Y CA 1.865 59.866 58.100 -0.165 0.000 1.123 134 Y CB -0.684 37.709 38.460 -0.111 0.000 0.980 134 Y HN -0.075 nan 8.280 nan 0.000 0.493 135 V N 1.216 120.876 119.914 -0.423 0.000 2.324 135 V HA -0.317 3.803 4.120 -0.000 0.000 0.250 135 V C 2.222 178.014 176.094 -0.504 0.000 1.060 135 V CA 2.475 64.460 62.300 -0.525 0.000 1.042 135 V CB -0.586 31.053 31.823 -0.306 0.000 0.650 135 V HN 0.486 nan 8.190 nan 0.000 0.450 136 E N -0.525 119.360 120.200 -0.524 0.000 2.371 136 E HA -0.067 4.283 4.350 -0.000 0.000 0.194 136 E C 0.842 177.140 176.600 -0.503 0.000 1.012 136 E CA 0.285 56.303 56.400 -0.637 0.000 0.860 136 E CB -0.314 28.712 29.700 -1.123 0.000 0.811 136 E HN 0.637 nan 8.360 nan 0.000 0.502 137 N N 1.483 119.956 118.700 -0.377 0.000 2.696 137 N HA -0.207 4.533 4.740 -0.000 0.000 0.256 137 N C -1.368 174.102 175.510 -0.067 0.000 1.031 137 N CA 0.692 53.605 53.050 -0.229 0.000 0.730 137 N CB -1.843 36.557 38.487 -0.146 0.000 0.894 137 N HN 0.399 nan 8.380 nan 0.000 0.544 138 H N -0.365 118.576 119.070 -0.216 0.000 2.670 138 H HA 0.467 5.023 4.556 -0.000 0.000 0.361 138 H C -0.644 174.496 175.328 -0.313 0.000 1.169 138 H CA -0.842 55.134 56.048 -0.120 0.000 1.198 138 H CB 0.947 30.754 29.762 0.074 0.000 1.700 138 H HN 0.120 nan 8.280 nan 0.000 0.542 139 Y N 0.750 121.143 120.300 0.155 0.000 2.468 139 Y HA 0.330 4.880 4.550 -0.000 0.000 0.342 139 Y C -0.770 175.149 175.900 0.032 0.000 1.021 139 Y CA -0.982 57.163 58.100 0.075 0.000 1.079 139 Y CB 1.675 40.149 38.460 0.023 0.000 1.226 139 Y HN 0.276 nan 8.280 nan 0.000 0.460 140 L N 3.993 125.305 121.223 0.149 0.000 2.356 140 L HA 0.601 4.941 4.340 -0.000 0.000 0.277 140 L C -1.940 174.881 176.870 -0.081 0.000 0.996 140 L CA -0.819 54.032 54.840 0.018 0.000 0.822 140 L CB 1.391 43.453 42.059 0.006 0.000 1.256 140 L HN 0.556 nan 8.230 nan 0.000 0.413 141 L N 6.627 127.771 121.223 -0.133 0.000 2.294 141 L HA 0.603 4.943 4.340 -0.000 0.000 0.283 141 L C -1.045 175.705 176.870 -0.200 0.000 1.015 141 L CA -0.331 54.378 54.840 -0.219 0.000 0.831 141 L CB 1.551 43.440 42.059 -0.283 0.000 1.217 141 L HN 0.396 nan 8.230 nan 0.000 0.420 142 V N 6.619 126.381 119.914 -0.253 0.000 2.398 142 V HA 0.443 4.563 4.120 -0.000 0.000 0.286 142 V C 0.351 176.432 176.094 -0.022 0.000 1.026 142 V CA -0.558 61.656 62.300 -0.143 0.000 0.868 142 V CB 1.608 33.325 31.823 -0.177 0.000 0.982 142 V HN 0.541 nan 8.190 nan 0.000 0.443 143 I N 6.028 126.602 120.570 0.007 0.000 2.304 143 I HA 0.334 4.504 4.170 -0.000 0.000 0.291 143 I C -0.433 175.651 176.117 -0.054 0.000 1.018 143 I CA -0.186 61.133 61.300 0.032 0.000 1.260 143 I CB 0.923 39.017 38.000 0.155 0.000 1.390 143 I HN 0.371 nan 8.210 nan 0.000 0.475 144 L N 6.096 127.303 121.223 -0.026 0.000 2.283 144 L HA 0.400 4.739 4.340 -0.000 0.000 0.281 144 L C -0.295 176.553 176.870 -0.035 0.000 1.033 144 L CA -0.458 54.353 54.840 -0.049 0.000 0.848 144 L CB 0.815 42.893 42.059 0.031 0.000 1.226 144 L HN 0.521 nan 8.230 nan 0.000 0.429 145 D N 2.994 123.305 120.400 -0.148 0.000 2.294 145 D HA 0.112 4.752 4.640 -0.000 0.000 0.250 145 D C 0.377 176.582 176.300 -0.158 0.000 1.058 145 D CA -0.033 53.904 54.000 -0.105 0.000 0.950 145 D CB 1.118 41.855 40.800 -0.105 0.000 1.158 145 D HN 0.368 nan 8.370 nan 0.000 0.453 146 E N 1.496 121.587 120.200 -0.181 0.000 2.238 146 E HA -0.281 4.069 4.350 -0.000 0.000 0.219 146 E C 0.681 177.184 176.600 -0.162 0.000 1.275 146 E CA 0.166 56.383 56.400 -0.306 0.000 0.714 146 E CB -1.822 27.340 29.700 -0.897 0.000 1.154 146 E HN 0.499 nan 8.360 nan 0.000 0.363 147 F N 1.688 121.540 119.950 -0.164 0.000 2.365 147 F HA -0.180 4.347 4.527 -0.000 0.000 0.300 147 F C 2.518 178.240 175.800 -0.130 0.000 1.090 147 F CA 1.788 59.710 58.000 -0.130 0.000 1.408 147 F CB 0.212 39.159 39.000 -0.088 0.000 1.060 147 F HN 0.168 nan 8.300 nan 0.000 0.534 148 Q N 0.231 119.893 119.800 -0.229 0.000 2.170 148 Q HA -0.192 4.148 4.340 -0.000 0.000 0.203 148 Q C 1.935 177.710 176.000 -0.374 0.000 0.976 148 Q CA 1.923 57.522 55.803 -0.340 0.000 0.858 148 Q CB -1.489 27.105 28.738 -0.241 0.000 0.907 148 Q HN 0.492 nan 8.270 nan 0.000 0.433 149 S N -1.303 114.254 115.700 -0.239 0.000 2.593 149 S HA 0.166 4.636 4.470 -0.000 0.000 0.217 149 S C 1.656 176.145 174.600 -0.186 0.000 0.966 149 S CA -0.194 57.923 58.200 -0.138 0.000 0.914 149 S CB -0.116 63.157 63.200 0.122 0.000 0.776 149 S HN 0.327 nan 8.310 nan 0.000 0.523 150 M N 0.238 119.629 119.600 -0.349 0.000 2.435 150 M HA 0.298 4.778 4.480 -0.000 0.000 0.265 150 M C 1.541 177.593 176.300 -0.414 0.000 1.104 150 M CA 0.711 55.790 55.300 -0.368 0.000 1.140 150 M CB -0.123 32.194 32.600 -0.471 0.000 1.372 150 M HN 0.345 nan 8.290 nan 0.000 0.456 151 L N -0.505 120.393 121.223 -0.541 0.000 2.217 151 L HA -0.128 4.212 4.340 -0.000 0.000 0.211 151 L C 2.404 179.152 176.870 -0.204 0.000 1.107 151 L CA 1.121 55.734 54.840 -0.380 0.000 0.783 151 L CB -0.348 41.487 42.059 -0.374 0.000 0.919 151 L HN 0.334 nan 8.230 nan 0.000 0.442 152 S N -2.890 112.670 115.700 -0.234 0.000 2.506 152 S HA 0.020 4.490 4.470 -0.000 0.000 0.230 152 S C 1.137 175.687 174.600 -0.082 0.000 1.066 152 S CA -0.042 58.078 58.200 -0.134 0.000 0.940 152 S CB -0.223 62.847 63.200 -0.218 0.000 0.818 152 S HN 0.195 nan 8.310 nan 0.000 0.518 153 S N 4.654 120.296 115.700 -0.097 0.000 3.545 153 S HA -0.004 4.466 4.470 -0.000 0.000 0.421 153 S C -1.326 173.247 174.600 -0.046 0.000 1.160 153 S CA -0.341 57.823 58.200 -0.061 0.000 1.002 153 S CB 0.457 63.617 63.200 -0.066 0.000 0.703 153 S HN 0.388 nan 8.310 nan 0.000 0.505 154 P HA 0.133 nan 4.420 nan 0.000 0.249 154 P C 0.743 178.034 177.300 -0.015 0.000 1.229 154 P CA 0.051 63.140 63.100 -0.018 0.000 0.788 154 P CB 0.185 31.879 31.700 -0.009 0.000 1.072 155 R N 0.147 120.638 120.500 -0.014 0.000 2.320 155 R HA 0.309 4.649 4.340 -0.000 0.000 0.211 155 R C 0.232 176.529 176.300 -0.006 0.000 0.931 155 R CA 0.018 56.115 56.100 -0.005 0.000 1.071 155 R CB -0.807 29.494 30.300 0.001 0.000 1.025 155 R HN 0.158 nan 8.270 nan 0.000 0.495 156 I N 0.522 121.079 120.570 -0.022 0.000 2.500 156 I HA 0.384 4.554 4.170 -0.000 0.000 0.286 156 I C -0.594 175.499 176.117 -0.041 0.000 1.063 156 I CA -0.864 60.419 61.300 -0.029 0.000 1.062 156 I CB 1.954 39.924 38.000 -0.050 0.000 1.223 156 I HN -0.010 nan 8.210 nan 0.000 0.435 157 A N 4.084 126.886 122.820 -0.029 0.000 2.286 157 A HA 0.754 5.074 4.320 -0.000 0.000 0.286 157 A C 1.314 178.858 177.584 -0.066 0.000 1.097 157 A CA 0.256 52.272 52.037 -0.035 0.000 0.821 157 A CB 0.925 19.919 19.000 -0.010 0.000 1.076 157 A HN 0.899 nan 8.150 nan 0.000 0.490 158 A N -0.012 122.755 122.820 -0.088 0.000 1.917 158 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 158 A C 1.897 179.374 177.584 -0.179 0.000 1.182 158 A CA 2.201 54.121 52.037 -0.195 0.000 0.633 158 A CB -0.735 18.166 19.000 -0.166 0.000 0.819 158 A HN 1.006 nan 8.150 nan 0.000 0.448 159 E N -0.472 119.729 120.200 0.002 0.000 2.204 159 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 159 E C 1.002 177.653 176.600 0.084 0.000 0.989 159 E CA 1.279 57.751 56.400 0.120 0.000 0.824 159 E CB -0.275 29.488 29.700 0.105 0.000 0.756 159 E HN 0.576 nan 8.360 nan 0.000 0.477 160 D N 0.782 121.197 120.400 0.024 0.000 2.097 160 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 160 D C 2.005 178.307 176.300 0.005 0.000 0.984 160 D CA 0.649 54.661 54.000 0.021 0.000 0.826 160 D CB -0.110 40.695 40.800 0.009 0.000 0.973 160 D HN 0.223 nan 8.370 nan 0.000 0.460 161 L N 0.281 121.474 121.223 -0.050 0.000 2.083 161 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 161 L C 2.284 179.136 176.870 -0.029 0.000 1.083 161 L CA 1.330 56.127 54.840 -0.072 0.000 0.752 161 L CB -1.264 40.712 42.059 -0.138 0.000 0.899 161 L HN 0.196 nan 8.230 nan 0.000 0.433 162 Y N -0.160 120.127 120.300 -0.021 0.000 2.145 162 Y HA -0.308 4.242 4.550 -0.000 0.000 0.286 162 Y C 2.753 178.632 175.900 -0.035 0.000 1.145 162 Y CA 1.518 59.602 58.100 -0.026 0.000 1.148 162 Y CB -0.328 38.127 38.460 -0.008 0.000 0.981 162 Y HN 0.372 nan 8.280 nan 0.000 0.507 163 T N -1.266 113.377 114.554 0.147 0.000 2.821 163 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 163 T C 1.786 176.508 174.700 0.038 0.000 1.046 163 T CA 1.153 63.299 62.100 0.076 0.000 1.139 163 T CB -0.722 68.183 68.868 0.062 0.000 0.871 163 T HN 0.206 nan 8.240 nan 0.000 0.454 164 L N 0.276 121.507 121.223 0.014 0.000 1.976 164 L HA 0.169 4.509 4.340 -0.000 0.000 0.209 164 L C 2.203 178.978 176.870 -0.158 0.000 1.071 164 L CA 1.601 56.424 54.840 -0.027 0.000 0.746 164 L CB -0.866 41.153 42.059 -0.067 0.000 0.890 164 L HN 0.211 nan 8.230 nan 0.000 0.432 165 L N -0.562 120.512 121.223 -0.249 0.000 2.418 165 L HA 0.048 4.388 4.340 -0.000 0.000 0.218 165 L C 1.263 178.082 176.870 -0.085 0.000 1.125 165 L CA 1.072 55.663 54.840 -0.416 0.000 0.835 165 L CB -0.810 41.047 42.059 -0.337 0.000 0.953 165 L HN 0.305 nan 8.230 nan 0.000 0.454 166 R N -1.776 118.731 120.500 0.011 0.000 2.997 166 R HA 0.221 4.561 4.340 -0.000 0.000 0.358 166 R C 1.494 177.790 176.300 -0.007 0.000 1.191 166 R CA -0.070 56.053 56.100 0.039 0.000 1.113 166 R CB -0.031 30.292 30.300 0.039 0.000 1.433 166 R HN -0.077 nan 8.270 nan 0.000 0.584 167 V N -0.747 119.124 119.914 -0.072 0.000 2.252 167 V HA -0.404 3.716 4.120 -0.000 0.000 0.255 167 V C 1.882 177.889 176.094 -0.145 0.000 1.071 167 V CA 1.904 64.112 62.300 -0.154 0.000 1.050 167 V CB -0.647 30.974 31.823 -0.336 0.000 0.654 167 V HN 0.578 nan 8.190 nan 0.000 0.448 168 H N 0.364 119.495 119.070 0.102 0.000 2.491 168 H HA -0.016 4.540 4.556 -0.000 0.000 0.290 168 H C 2.334 177.688 175.328 0.044 0.000 1.050 168 H CA 1.494 57.584 56.048 0.071 0.000 1.309 168 H CB -0.144 29.666 29.762 0.080 0.000 1.392 168 H HN 0.635 nan 8.280 nan 0.000 0.554 169 E N 0.468 120.736 120.200 0.115 0.000 2.208 169 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 169 E C 1.417 178.036 176.600 0.032 0.000 0.988 169 E CA 0.640 57.075 56.400 0.059 0.000 0.828 169 E CB 0.241 29.954 29.700 0.022 0.000 0.763 169 E HN 0.594 nan 8.360 nan 0.000 0.478 170 E N -0.277 119.939 120.200 0.027 0.000 2.399 170 E HA 0.149 4.499 4.350 -0.000 0.000 0.205 170 E C 0.329 176.940 176.600 0.020 0.000 0.906 170 E CA 0.079 56.488 56.400 0.015 0.000 0.998 170 E CB 0.885 30.592 29.700 0.012 0.000 1.002 170 E HN 0.080 nan 8.360 nan 0.000 0.501 171 I N 2.844 123.430 120.570 0.027 0.000 2.697 171 I HA 0.294 4.464 4.170 -0.000 0.000 0.279 171 I C -2.527 173.622 176.117 0.053 0.000 1.171 171 I CA -2.024 59.294 61.300 0.029 0.000 1.135 171 I CB 0.654 38.669 38.000 0.023 0.000 1.445 171 I HN -0.256 nan 8.210 nan 0.000 0.541 172 P HA -0.035 nan 4.420 nan 0.000 0.266 172 P C 0.147 177.449 177.300 0.003 0.000 1.193 172 P CA 0.427 63.546 63.100 0.033 0.000 0.770 172 P CB 0.641 32.343 31.700 0.002 0.000 0.836 173 S N 1.501 117.197 115.700 -0.008 0.000 2.565 173 S HA 0.142 4.612 4.470 -0.000 0.000 0.274 173 S C 1.454 175.933 174.600 -0.201 0.000 1.309 173 S CA -0.446 57.709 58.200 -0.076 0.000 1.043 173 S CB 0.315 63.492 63.200 -0.039 0.000 0.939 173 S HN 0.262 nan 8.310 nan 0.000 0.504 174 R N 1.936 122.189 120.500 -0.411 0.000 2.140 174 R HA -0.145 4.195 4.340 -0.000 0.000 0.250 174 R C 1.069 177.098 176.300 -0.451 0.000 1.150 174 R CA 2.467 58.211 56.100 -0.594 0.000 0.966 174 R CB -0.202 29.287 30.300 -1.353 0.000 0.869 174 R HN 0.804 nan 8.270 nan 0.000 0.445 175 D N -2.970 117.197 120.400 -0.389 0.000 2.431 175 D HA 0.181 4.821 4.640 -0.000 0.000 0.213 175 D C 0.905 177.171 176.300 -0.057 0.000 1.130 175 D CA 0.551 54.470 54.000 -0.135 0.000 0.834 175 D CB 0.212 41.030 40.800 0.029 0.000 0.985 175 D HN 0.268 nan 8.370 nan 0.000 0.504 176 G N -0.172 108.586 108.800 -0.071 0.000 2.179 176 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.260 176 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.260 176 G C 0.101 174.992 174.900 -0.015 0.000 0.977 176 G CA 0.327 45.407 45.100 -0.032 0.000 0.641 176 G HN 0.392 nan 8.290 nan 0.000 0.533 177 V N 1.925 121.838 119.914 -0.003 0.000 2.432 177 V HA 0.391 4.511 4.120 -0.000 0.000 0.275 177 V C 0.188 176.273 176.094 -0.015 0.000 1.043 177 V CA -1.207 61.104 62.300 0.018 0.000 0.925 177 V CB 1.437 33.297 31.823 0.063 0.000 0.985 177 V HN 0.321 nan 8.190 nan 0.000 0.466 178 N N 4.763 123.406 118.700 -0.095 0.000 2.488 178 N HA 0.340 5.080 4.740 -0.000 0.000 0.274 178 N C 0.487 175.958 175.510 -0.065 0.000 1.111 178 N CA -0.172 52.671 53.050 -0.344 0.000 0.974 178 N CB 1.403 39.395 38.487 -0.825 0.000 1.089 178 N HN 0.550 nan 8.380 nan 0.000 0.465 179 R N 1.363 121.920 120.500 0.095 0.000 2.572 179 R HA 0.402 4.742 4.340 -0.000 0.000 0.370 179 R C -0.324 176.116 176.300 0.233 0.000 1.005 179 R CA -0.028 56.190 56.100 0.197 0.000 1.146 179 R CB 0.481 30.775 30.300 -0.010 0.000 1.390 179 R HN 0.463 nan 8.270 nan 0.000 0.553 180 I N 0.409 121.166 120.570 0.311 0.000 2.468 180 I HA 0.409 4.579 4.170 -0.000 0.000 0.285 180 I C 0.142 176.292 176.117 0.055 0.000 1.039 180 I CA -0.893 60.456 61.300 0.081 0.000 1.074 180 I CB 2.154 40.124 38.000 -0.050 0.000 1.228 180 I HN -0.036 nan 8.210 nan 0.000 0.436 181 G N 4.700 113.415 108.800 -0.141 0.000 2.537 181 G HA2 0.838 4.798 3.960 -0.000 0.000 0.323 181 G HA3 0.838 4.798 3.960 -0.000 0.000 0.323 181 G C -1.388 173.279 174.900 -0.388 0.000 1.207 181 G CA -0.424 44.639 45.100 -0.060 0.000 0.976 181 G HN 0.329 nan 8.290 nan 0.000 0.487 182 F N -0.873 119.154 119.950 0.128 0.000 2.576 182 F HA 0.521 5.048 4.527 -0.000 0.000 0.313 182 F C -0.226 175.630 175.800 0.094 0.000 1.078 182 F CA -0.791 57.238 58.000 0.050 0.000 0.921 182 F CB 2.650 41.643 39.000 -0.012 0.000 1.232 182 F HN 0.203 nan 8.300 nan 0.000 0.459 183 L N 4.629 125.975 121.223 0.206 0.000 2.345 183 L HA 0.534 4.874 4.340 -0.000 0.000 0.274 183 L C -1.321 175.583 176.870 0.056 0.000 0.999 183 L CA -0.557 54.383 54.840 0.167 0.000 0.849 183 L CB 0.891 43.031 42.059 0.134 0.000 1.220 183 L HN 0.551 nan 8.230 nan 0.000 0.422 184 L N 5.360 126.562 121.223 -0.035 0.000 2.305 184 L HA 0.462 4.802 4.340 -0.000 0.000 0.281 184 L C -0.423 176.435 176.870 -0.019 0.000 1.085 184 L CA -0.696 54.032 54.840 -0.186 0.000 0.813 184 L CB 1.590 43.353 42.059 -0.494 0.000 1.157 184 L HN 0.261 nan 8.230 nan 0.000 0.436 185 V N 2.822 122.751 119.914 0.027 0.000 2.376 185 V HA 0.683 4.803 4.120 -0.000 0.000 0.287 185 V C 0.188 176.349 176.094 0.112 0.000 1.015 185 V CA -0.341 62.005 62.300 0.077 0.000 0.834 185 V CB 1.352 33.219 31.823 0.073 0.000 1.001 185 V HN 0.921 nan 8.190 nan 0.000 0.428 186 A N 3.379 126.285 122.820 0.143 0.000 2.350 186 A HA 0.752 5.072 4.320 -0.000 0.000 0.318 186 A C 1.073 178.722 177.584 0.108 0.000 1.132 186 A CA 0.134 52.248 52.037 0.129 0.000 0.811 186 A CB 1.675 20.761 19.000 0.144 0.000 1.313 186 A HN 0.925 nan 8.150 nan 0.000 0.454 187 S N -0.370 115.365 115.700 0.058 0.000 2.406 187 S HA 0.131 4.601 4.470 -0.000 0.000 0.228 187 S C 0.317 174.975 174.600 0.096 0.000 1.020 187 S CA 1.265 59.504 58.200 0.065 0.000 0.965 187 S CB -0.651 62.577 63.200 0.046 0.000 0.798 187 S HN 1.018 nan 8.310 nan 0.000 0.488 188 D N -2.012 118.437 120.400 0.081 0.000 2.792 188 D HA 0.197 4.837 4.640 -0.000 0.000 0.335 188 D C 0.204 176.409 176.300 -0.158 0.000 1.353 188 D CA -0.421 53.645 54.000 0.110 0.000 0.839 188 D CB 0.917 41.761 40.800 0.073 0.000 1.396 188 D HN -0.155 nan 8.370 nan 0.000 0.479 189 V N 0.259 119.981 119.914 -0.319 0.000 2.913 189 V HA -0.115 4.005 4.120 -0.000 0.000 0.260 189 V C 2.008 177.816 176.094 -0.476 0.000 1.098 189 V CA 1.648 63.523 62.300 -0.709 0.000 1.121 189 V CB -0.714 30.841 31.823 -0.445 0.000 0.714 189 V HN 0.539 nan 8.190 nan 0.000 0.487 190 R N 0.201 120.470 120.500 -0.385 0.000 2.127 190 R HA -0.157 4.183 4.340 -0.000 0.000 0.238 190 R C 2.375 178.688 176.300 0.022 0.000 1.134 190 R CA 1.369 57.364 56.100 -0.175 0.000 0.975 190 R CB -0.603 29.665 30.300 -0.053 0.000 0.865 190 R HN 0.604 nan 8.270 nan 0.000 0.447 191 A N 1.184 123.958 122.820 -0.078 0.000 1.986 191 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 191 A C 2.108 179.707 177.584 0.024 0.000 1.171 191 A CA 1.265 53.287 52.037 -0.024 0.000 0.640 191 A CB -0.463 18.518 19.000 -0.031 0.000 0.811 191 A HN 0.215 nan 8.150 nan 0.000 0.451 192 L N -0.471 120.699 121.223 -0.089 0.000 2.093 192 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 192 L C 2.863 179.719 176.870 -0.023 0.000 1.085 192 L CA 1.294 56.093 54.840 -0.068 0.000 0.755 192 L CB -0.461 41.501 42.059 -0.161 0.000 0.904 192 L HN 0.369 nan 8.230 nan 0.000 0.435 193 S N -0.798 114.881 115.700 -0.036 0.000 2.351 193 S HA -0.226 4.244 4.470 -0.000 0.000 0.220 193 S C 1.878 176.440 174.600 -0.064 0.000 1.035 193 S CA 1.352 59.513 58.200 -0.065 0.000 1.031 193 S CB -0.634 62.494 63.200 -0.120 0.000 0.928 193 S HN 0.269 nan 8.310 nan 0.000 0.433 194 Y N 1.689 121.945 120.300 -0.074 0.000 2.069 194 Y HA -0.243 4.307 4.550 -0.000 0.000 0.278 194 Y C 2.672 178.532 175.900 -0.068 0.000 1.175 194 Y CA 1.695 59.749 58.100 -0.076 0.000 1.134 194 Y CB -0.598 37.801 38.460 -0.103 0.000 0.965 194 Y HN 0.165 nan 8.280 nan 0.000 0.498 195 M N -0.762 118.904 119.600 0.111 0.000 2.080 195 M HA -0.286 4.193 4.480 -0.000 0.000 0.260 195 M C 2.238 178.557 176.300 0.031 0.000 1.068 195 M CA 1.743 57.082 55.300 0.065 0.000 1.109 195 M CB -0.359 32.301 32.600 0.100 0.000 1.342 195 M HN 0.157 nan 8.290 nan 0.000 0.405 196 R N -0.090 120.422 120.500 0.019 0.000 2.127 196 R HA -0.151 4.189 4.340 -0.000 0.000 0.238 196 R C 1.975 178.274 176.300 -0.001 0.000 1.134 196 R CA 1.323 57.431 56.100 0.012 0.000 0.975 196 R CB -0.263 30.037 30.300 -0.001 0.000 0.865 196 R HN 0.533 nan 8.270 nan 0.000 0.447 197 E N 0.123 120.306 120.200 -0.028 0.000 2.028 197 E HA -0.181 4.169 4.350 -0.000 0.000 0.190 197 E C 1.899 178.482 176.600 -0.027 0.000 0.984 197 E CA 1.170 57.544 56.400 -0.043 0.000 0.800 197 E CB 0.129 29.772 29.700 -0.095 0.000 0.758 197 E HN 0.059 nan 8.360 nan 0.000 0.448 198 K N 0.373 120.752 120.400 -0.035 0.000 2.099 198 K HA 0.076 4.396 4.320 -0.000 0.000 0.203 198 K C 0.976 177.477 176.600 -0.164 0.000 1.047 198 K CA 0.663 56.902 56.287 -0.081 0.000 0.963 198 K CB 0.468 32.917 32.500 -0.086 0.000 0.759 198 K HN 0.104 nan 8.250 nan 0.000 0.451 199 I N -2.491 117.991 120.570 -0.147 0.000 2.956 199 I HA 0.348 4.518 4.170 -0.000 0.000 0.311 199 I C -2.301 173.875 176.117 0.099 0.000 1.436 199 I CA -1.722 59.436 61.300 -0.238 0.000 0.872 199 I CB 1.667 39.383 38.000 -0.472 0.000 2.099 199 I HN -0.138 nan 8.210 nan 0.000 0.624 200 P HA -0.149 nan 4.420 nan 0.000 0.220 200 P C 1.241 178.639 177.300 0.165 0.000 1.148 200 P CA 1.335 64.513 63.100 0.130 0.000 0.803 200 P CB 0.426 32.184 31.700 0.098 0.000 0.782 201 Q N -0.110 119.849 119.800 0.265 0.000 2.291 201 Q HA -0.071 4.269 4.340 -0.000 0.000 0.205 201 Q C 2.181 178.280 176.000 0.165 0.000 0.970 201 Q CA 1.358 57.249 55.803 0.147 0.000 0.876 201 Q CB -0.354 28.350 28.738 -0.056 0.000 0.935 201 Q HN 0.257 nan 8.270 nan 0.000 0.455 202 V N -2.298 117.776 119.914 0.266 0.000 2.599 202 V HA -0.044 4.075 4.120 -0.000 0.000 0.245 202 V C 2.023 178.178 176.094 0.101 0.000 1.046 202 V CA 1.205 63.603 62.300 0.164 0.000 1.065 202 V CB -0.140 31.775 31.823 0.153 0.000 0.703 202 V HN 0.170 nan 8.190 nan 0.000 0.464 203 E N 2.257 122.516 120.200 0.098 0.000 2.077 203 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 203 E C 2.252 178.885 176.600 0.056 0.000 0.989 203 E CA 2.008 58.448 56.400 0.066 0.000 0.800 203 E CB -0.280 29.455 29.700 0.059 0.000 0.746 203 E HN 0.874 nan 8.360 nan 0.000 0.452 204 S N -0.379 115.357 115.700 0.060 0.000 2.547 204 S HA -0.111 4.359 4.470 -0.000 0.000 0.235 204 S C 1.679 176.307 174.600 0.047 0.000 0.980 204 S CA 0.828 59.057 58.200 0.047 0.000 0.941 204 S CB 0.091 63.317 63.200 0.045 0.000 0.763 204 S HN 0.111 nan 8.310 nan 0.000 0.532 205 Q N 0.145 119.977 119.800 0.054 0.000 2.171 205 Q HA 0.471 4.811 4.340 -0.000 0.000 0.218 205 Q C -0.347 175.688 176.000 0.059 0.000 0.822 205 Q CA -0.224 55.612 55.803 0.055 0.000 0.987 205 Q CB 0.185 28.960 28.738 0.061 0.000 1.144 205 Q HN 0.597 nan 8.270 nan 0.000 0.494 206 I N 0.640 121.244 120.570 0.056 0.000 2.598 206 I HA 0.032 4.202 4.170 -0.000 0.000 0.284 206 I C 1.476 177.634 176.117 0.069 0.000 1.140 206 I CA 0.244 61.580 61.300 0.060 0.000 1.420 206 I CB 1.309 39.340 38.000 0.050 0.000 1.387 206 I HN 0.324 nan 8.210 nan 0.000 0.553 207 G N 6.654 115.498 108.800 0.073 0.000 2.402 207 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.216 207 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.216 207 G C 0.113 175.120 174.900 0.179 0.000 1.162 207 G CA 0.599 45.747 45.100 0.079 0.000 0.777 207 G HN 0.433 nan 8.290 nan 0.000 0.539 208 F N 0.377 120.309 119.950 -0.030 0.000 2.588 208 F HA 0.585 5.112 4.527 -0.000 0.000 0.318 208 F C -1.096 174.720 175.800 0.026 0.000 1.155 208 F CA -1.616 56.373 58.000 -0.018 0.000 0.967 208 F CB 1.769 40.732 39.000 -0.062 0.000 1.236 208 F HN -0.229 nan 8.300 nan 0.000 0.455 209 K N 6.396 126.567 120.400 -0.382 0.000 2.394 209 K HA 0.609 4.929 4.320 -0.000 0.000 0.260 209 K C -1.729 174.530 176.600 -0.568 0.000 0.967 209 K CA -0.897 55.233 56.287 -0.262 0.000 0.855 209 K CB 2.250 34.757 32.500 0.011 0.000 1.101 209 K HN 0.516 nan 8.250 nan 0.000 0.433 210 L N 3.360 124.257 121.223 -0.545 0.000 2.325 210 L HA 0.297 4.636 4.340 -0.000 0.000 0.281 210 L C -0.853 175.651 176.870 -0.611 0.000 1.004 210 L CA -0.432 54.072 54.840 -0.559 0.000 0.823 210 L CB 1.072 42.861 42.059 -0.450 0.000 1.236 210 L HN 0.630 nan 8.230 nan 0.000 0.415 211 H N 5.582 124.255 119.070 -0.661 0.000 2.517 211 H HA 0.380 4.936 4.556 -0.000 0.000 0.317 211 H C -1.563 173.535 175.328 -0.383 0.000 1.080 211 H CA -0.640 54.956 56.048 -0.753 0.000 1.301 211 H CB 1.574 31.043 29.762 -0.489 0.000 1.425 211 H HN 0.514 nan 8.280 nan 0.000 0.471 212 L N 8.676 129.298 121.223 -1.002 0.000 2.296 212 L HA 0.350 4.690 4.340 -0.000 0.000 0.286 212 L C -2.145 174.253 176.870 -0.787 0.000 1.023 212 L CA -2.080 52.371 54.840 -0.649 0.000 0.812 212 L CB 1.469 43.272 42.059 -0.426 0.000 1.223 212 L HN 0.641 nan 8.230 nan 0.000 0.421 213 P HA 0.299 nan 4.420 nan 0.000 0.276 213 P C -0.963 176.186 177.300 -0.252 0.000 1.244 213 P CA -0.662 62.347 63.100 -0.151 0.000 0.801 213 P CB 0.730 32.433 31.700 0.006 0.000 1.006 214 A N 1.860 124.590 122.820 -0.150 0.000 2.425 214 A HA 0.161 4.481 4.320 -0.000 0.000 0.242 214 A C -0.322 177.172 177.584 -0.150 0.000 1.077 214 A CA -0.093 51.838 52.037 -0.176 0.000 0.781 214 A CB -0.788 18.191 19.000 -0.035 0.000 1.020 214 A HN 0.485 nan 8.150 nan 0.000 0.494 215 Y N 1.779 122.089 120.300 0.016 0.000 2.511 215 Y HA 0.101 4.651 4.550 -0.000 0.000 0.332 215 Y C 1.149 177.076 175.900 0.045 0.000 1.177 215 Y CA 0.115 58.230 58.100 0.025 0.000 1.422 215 Y CB 0.673 39.147 38.460 0.023 0.000 1.271 215 Y HN 0.506 nan 8.280 nan 0.000 0.550 216 K N 0.976 121.517 120.400 0.234 0.000 2.098 216 K HA 0.138 4.458 4.320 -0.000 0.000 0.244 216 K C 1.180 177.868 176.600 0.147 0.000 1.014 216 K CA 0.127 56.505 56.287 0.152 0.000 0.917 216 K CB 0.927 33.494 32.500 0.112 0.000 1.072 216 K HN 0.743 nan 8.250 nan 0.000 0.477 217 S N 0.856 116.625 115.700 0.114 0.000 2.359 217 S HA -0.175 4.295 4.470 -0.000 0.000 0.224 217 S C 1.749 176.419 174.600 0.117 0.000 1.035 217 S CA 0.987 59.253 58.200 0.109 0.000 1.018 217 S CB -0.227 63.021 63.200 0.080 0.000 0.876 217 S HN 0.481 nan 8.310 nan 0.000 0.448 218 R N 1.361 121.918 120.500 0.095 0.000 2.127 218 R HA -0.051 4.289 4.340 -0.000 0.000 0.238 218 R C 2.431 178.799 176.300 0.113 0.000 1.134 218 R CA 1.631 57.791 56.100 0.100 0.000 0.975 218 R CB -0.304 30.032 30.300 0.061 0.000 0.865 218 R HN 0.688 nan 8.270 nan 0.000 0.447 219 E N 0.494 120.745 120.200 0.085 0.000 2.076 219 E HA -0.099 4.251 4.350 -0.000 0.000 0.190 219 E C 2.103 178.643 176.600 -0.100 0.000 0.979 219 E CA 0.717 57.124 56.400 0.012 0.000 0.807 219 E CB -0.036 29.724 29.700 0.100 0.000 0.761 219 E HN 0.263 nan 8.360 nan 0.000 0.454 220 L N 0.337 121.540 121.223 -0.033 0.000 2.083 220 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 220 L C 2.547 179.391 176.870 -0.044 0.000 1.083 220 L CA 1.219 56.022 54.840 -0.061 0.000 0.752 220 L CB -0.533 41.563 42.059 0.062 0.000 0.899 220 L HN 0.190 nan 8.230 nan 0.000 0.433 221 Y N 1.114 121.392 120.300 -0.036 0.000 2.053 221 Y HA -0.346 4.204 4.550 -0.000 0.000 0.277 221 Y C 2.767 178.633 175.900 -0.057 0.000 1.159 221 Y CA 2.441 60.525 58.100 -0.027 0.000 1.125 221 Y CB -0.494 37.966 38.460 -0.000 0.000 0.969 221 Y HN 0.039 nan 8.280 nan 0.000 0.492 222 T N 1.137 115.703 114.554 0.020 0.000 2.737 222 T HA -0.233 4.117 4.350 -0.000 0.000 0.269 222 T C 1.935 176.510 174.700 -0.209 0.000 1.040 222 T CA 2.018 64.081 62.100 -0.061 0.000 1.142 222 T CB -0.488 68.381 68.868 0.001 0.000 0.861 222 T HN 0.370 nan 8.240 nan 0.000 0.456 223 I N 0.320 120.745 120.570 -0.241 0.000 2.252 223 I HA -0.111 4.059 4.170 -0.000 0.000 0.245 223 I C 2.197 178.147 176.117 -0.278 0.000 1.102 223 I CA 1.104 62.243 61.300 -0.269 0.000 1.385 223 I CB -0.276 37.528 38.000 -0.327 0.000 1.064 223 I HN 0.209 nan 8.210 nan 0.000 0.414 224 L N 0.102 121.141 121.223 -0.307 0.000 2.027 224 L HA -0.202 4.138 4.340 -0.000 0.000 0.206 224 L C 2.590 179.176 176.870 -0.473 0.000 1.074 224 L CA 1.308 55.955 54.840 -0.322 0.000 0.745 224 L CB -0.652 41.248 42.059 -0.266 0.000 0.898 224 L HN 0.262 nan 8.230 nan 0.000 0.433 225 E N 0.173 119.998 120.200 -0.625 0.000 2.114 225 E HA -0.352 3.998 4.350 -0.000 0.000 0.199 225 E C 2.180 178.507 176.600 -0.455 0.000 1.008 225 E CA 1.982 58.002 56.400 -0.634 0.000 0.810 225 E CB -0.019 29.369 29.700 -0.521 0.000 0.739 225 E HN 0.489 nan 8.360 nan 0.000 0.456 226 Q N -0.288 119.322 119.800 -0.317 0.000 2.123 226 Q HA -0.145 4.195 4.340 -0.000 0.000 0.199 226 Q C 2.113 177.964 176.000 -0.248 0.000 0.966 226 Q CA 0.719 56.396 55.803 -0.211 0.000 0.845 226 Q CB 0.113 28.757 28.738 -0.156 0.000 0.907 226 Q HN 0.075 nan 8.270 nan 0.000 0.439 227 R N 0.330 120.631 120.500 -0.331 0.000 2.092 227 R HA -0.036 4.304 4.340 -0.000 0.000 0.231 227 R C 2.195 178.246 176.300 -0.416 0.000 1.119 227 R CA 1.169 56.999 56.100 -0.451 0.000 0.970 227 R CB -1.004 28.949 30.300 -0.577 0.000 0.864 227 R HN 0.395 nan 8.270 nan 0.000 0.440 228 A N 1.523 124.047 122.820 -0.492 0.000 1.851 228 A HA -0.205 4.114 4.320 -0.000 0.000 0.216 228 A C 2.097 179.415 177.584 -0.443 0.000 1.195 228 A CA 1.645 53.246 52.037 -0.726 0.000 0.622 228 A CB -0.563 17.372 19.000 -1.775 0.000 0.831 228 A HN 0.361 nan 8.150 nan 0.000 0.444 229 E N -0.424 119.590 120.200 -0.310 0.000 2.097 229 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 229 E C 1.918 178.532 176.600 0.023 0.000 1.000 229 E CA 1.489 57.910 56.400 0.035 0.000 0.804 229 E CB -0.290 29.444 29.700 0.056 0.000 0.740 229 E HN 0.631 nan 8.360 nan 0.000 0.454 230 L N -1.214 119.973 121.223 -0.060 0.000 2.270 230 L HA 0.031 4.371 4.340 -0.000 0.000 0.210 230 L C 2.107 178.951 176.870 -0.043 0.000 1.104 230 L CA 0.964 55.779 54.840 -0.043 0.000 0.804 230 L CB 0.136 42.154 42.059 -0.069 0.000 0.937 230 L HN 0.183 nan 8.230 nan 0.000 0.450 231 G N -1.323 107.449 108.800 -0.046 0.000 2.958 231 G HA2 0.328 4.288 3.960 -0.000 0.000 0.225 231 G HA3 0.328 4.288 3.960 -0.000 0.000 0.225 231 G C 0.328 175.375 174.900 0.246 0.000 1.036 231 G CA -0.246 44.902 45.100 0.081 0.000 0.880 231 G HN -0.007 nan 8.290 nan 0.000 0.557 232 L N 1.101 122.412 121.223 0.146 0.000 2.334 232 L HA 0.575 4.915 4.340 -0.000 0.000 0.273 232 L C 0.176 177.152 176.870 0.177 0.000 1.013 232 L CA -1.302 53.604 54.840 0.110 0.000 0.816 232 L CB 1.699 43.775 42.059 0.029 0.000 1.278 232 L HN -0.097 nan 8.230 nan 0.000 0.431 233 R N 1.050 121.632 120.500 0.136 0.000 2.638 233 R HA -0.048 4.292 4.340 -0.000 0.000 0.268 233 R C 0.132 176.548 176.300 0.194 0.000 1.006 233 R CA -0.122 56.057 56.100 0.131 0.000 1.088 233 R CB 0.555 30.894 30.300 0.066 0.000 0.950 233 R HN 0.596 nan 8.270 nan 0.000 0.419 234 D N 0.821 121.294 120.400 0.122 0.000 2.219 234 D HA -0.071 4.569 4.640 -0.000 0.000 0.205 234 D C 0.927 177.131 176.300 -0.159 0.000 0.970 234 D CA 1.484 55.511 54.000 0.046 0.000 0.851 234 D CB 0.139 40.948 40.800 0.016 0.000 0.943 234 D HN 0.509 nan 8.370 nan 0.000 0.488 235 T N -0.137 114.367 114.554 -0.084 0.000 3.219 235 T HA 0.102 4.452 4.350 -0.000 0.000 0.249 235 T C 1.707 176.354 174.700 -0.088 0.000 1.099 235 T CA -0.040 61.993 62.100 -0.112 0.000 0.988 235 T CB 0.597 69.430 68.868 -0.060 0.000 0.999 235 T HN -0.051 nan 8.240 nan 0.000 0.550 236 V N 0.727 120.615 119.914 -0.042 0.000 3.263 236 V HA 0.259 4.379 4.120 -0.000 0.000 0.248 236 V C 0.237 176.381 176.094 0.084 0.000 1.145 236 V CA 0.176 62.493 62.300 0.028 0.000 1.107 236 V CB 0.303 32.164 31.823 0.063 0.000 0.797 236 V HN 0.696 nan 8.190 nan 0.000 0.467 237 W N 0.260 121.560 121.300 0.000 0.000 2.781 237 W HA 0.771 5.431 4.660 -0.000 0.000 0.345 237 W C -0.840 175.808 176.519 0.214 0.000 1.085 237 W CA -0.898 56.513 57.345 0.111 0.000 1.198 237 W CB 1.199 30.697 29.460 0.063 0.000 1.423 237 W HN -0.086 nan 8.180 nan 0.000 0.532 238 E N 1.295 121.782 120.200 0.478 0.000 2.320 238 E HA 0.289 4.639 4.350 -0.000 0.000 0.264 238 E C -1.938 174.839 176.600 0.295 0.000 0.923 238 E CA -2.006 54.434 56.400 0.066 0.000 0.796 238 E CB 2.497 32.129 29.700 -0.114 0.000 1.262 238 E HN -0.029 nan 8.360 nan 0.000 0.428 239 P HA -0.197 nan 4.420 nan 0.000 0.216 239 P C 1.234 178.680 177.300 0.245 0.000 1.150 239 P CA 1.541 64.885 63.100 0.407 0.000 0.837 239 P CB 0.068 31.936 31.700 0.281 0.000 0.786 240 R N -0.846 119.658 120.500 0.007 0.000 2.117 240 R HA -0.210 4.130 4.340 -0.000 0.000 0.243 240 R C 1.817 178.095 176.300 -0.037 0.000 1.143 240 R CA 1.577 57.630 56.100 -0.079 0.000 0.968 240 R CB -1.740 28.439 30.300 -0.202 0.000 0.863 240 R HN 0.337 nan 8.270 nan 0.000 0.444 241 H N 0.993 120.152 119.070 0.149 0.000 2.428 241 H HA 0.065 4.621 4.556 -0.000 0.000 0.296 241 H C 2.295 177.695 175.328 0.120 0.000 1.062 241 H CA 1.254 57.374 56.048 0.120 0.000 1.350 241 H CB -0.019 29.824 29.762 0.136 0.000 1.403 241 H HN 0.229 nan 8.280 nan 0.000 0.533 242 L N 0.450 121.849 121.223 0.294 0.000 2.109 242 L HA -0.085 4.255 4.340 -0.000 0.000 0.207 242 L C 2.330 179.331 176.870 0.217 0.000 1.086 242 L CA 0.876 55.836 54.840 0.201 0.000 0.760 242 L CB -0.349 41.777 42.059 0.111 0.000 0.910 242 L HN 0.196 nan 8.230 nan 0.000 0.437 243 E N 0.560 120.917 120.200 0.262 0.000 2.160 243 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 243 E C 2.305 178.949 176.600 0.073 0.000 0.991 243 E CA 0.996 57.494 56.400 0.165 0.000 0.810 243 E CB -0.165 29.581 29.700 0.076 0.000 0.742 243 E HN 0.472 nan 8.360 nan 0.000 0.466 244 L N 0.352 121.610 121.223 0.059 0.000 2.127 244 L HA -0.200 4.140 4.340 -0.000 0.000 0.211 244 L C 2.208 179.045 176.870 -0.055 0.000 1.089 244 L CA 0.942 55.787 54.840 0.008 0.000 0.757 244 L CB -0.283 41.793 42.059 0.028 0.000 0.899 244 L HN 0.164 nan 8.230 nan 0.000 0.434 245 I N -1.141 119.409 120.570 -0.034 0.000 2.385 245 I HA -0.172 3.997 4.170 -0.000 0.000 0.244 245 I C 2.725 178.776 176.117 -0.110 0.000 1.089 245 I CA 1.061 62.281 61.300 -0.133 0.000 1.410 245 I CB -0.332 37.672 38.000 0.006 0.000 1.117 245 I HN 0.213 nan 8.210 nan 0.000 0.429 246 S N 0.446 116.170 115.700 0.039 0.000 2.383 246 S HA -0.232 4.238 4.470 -0.000 0.000 0.229 246 S C 1.630 176.263 174.600 0.055 0.000 1.030 246 S CA 1.568 59.823 58.200 0.092 0.000 1.002 246 S CB -0.610 62.686 63.200 0.160 0.000 0.829 246 S HN 0.340 nan 8.310 nan 0.000 0.467 247 D N 0.846 121.256 120.400 0.018 0.000 2.263 247 D HA 0.025 4.665 4.640 -0.000 0.000 0.208 247 D C 1.808 178.093 176.300 -0.025 0.000 0.971 247 D CA 0.626 54.627 54.000 0.002 0.000 0.867 247 D CB -0.081 40.714 40.800 -0.007 0.000 0.929 247 D HN 0.405 nan 8.370 nan 0.000 0.492 248 V N -0.827 119.025 119.914 -0.103 0.000 2.795 248 V HA -0.044 4.076 4.120 -0.000 0.000 0.243 248 V C 1.506 177.588 176.094 -0.020 0.000 1.069 248 V CA 0.605 62.822 62.300 -0.138 0.000 1.089 248 V CB -0.224 31.414 31.823 -0.308 0.000 0.756 248 V HN 0.221 nan 8.190 nan 0.000 0.471 249 Y N 0.760 121.092 120.300 0.053 0.000 2.510 249 Y HA 0.358 4.908 4.550 -0.000 0.000 0.273 249 Y C 1.852 177.794 175.900 0.070 0.000 1.119 249 Y CA -0.118 58.017 58.100 0.058 0.000 1.286 249 Y CB -0.024 38.471 38.460 0.059 0.000 1.061 249 Y HN 0.333 nan 8.280 nan 0.000 0.542 250 G N 1.467 110.385 108.800 0.196 0.000 2.321 250 G HA2 -0.077 3.882 3.960 -0.000 0.000 0.237 250 G HA3 -0.077 3.882 3.960 -0.000 0.000 0.237 250 G C 0.709 175.687 174.900 0.130 0.000 1.282 250 G CA -0.025 45.167 45.100 0.153 0.000 0.886 250 G HN 0.467 nan 8.290 nan 0.000 0.528 251 E N 0.907 121.180 120.200 0.121 0.000 2.216 251 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 251 E C 1.604 178.248 176.600 0.074 0.000 0.988 251 E CA 1.526 57.983 56.400 0.094 0.000 0.834 251 E CB -0.009 29.740 29.700 0.082 0.000 0.772 251 E HN 0.528 nan 8.360 nan 0.000 0.479 252 D N 0.994 121.437 120.400 0.072 0.000 2.350 252 D HA -0.171 4.469 4.640 -0.000 0.000 0.216 252 D C 0.803 177.132 176.300 0.049 0.000 0.968 252 D CA 0.755 54.788 54.000 0.056 0.000 0.894 252 D CB -0.111 40.720 40.800 0.052 0.000 0.909 252 D HN 0.229 nan 8.370 nan 0.000 0.520 253 K N -0.462 119.972 120.400 0.056 0.000 2.478 253 K HA 0.354 4.674 4.320 -0.000 0.000 0.205 253 K C 0.961 177.592 176.600 0.052 0.000 1.033 253 K CA 0.283 56.598 56.287 0.046 0.000 1.091 253 K CB 1.467 33.993 32.500 0.043 0.000 0.844 253 K HN 0.249 nan 8.250 nan 0.000 0.507 254 G N 0.911 109.747 108.800 0.060 0.000 2.163 254 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.213 254 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.213 254 G C 0.391 175.338 174.900 0.079 0.000 0.991 254 G CA -0.220 44.916 45.100 0.060 0.000 0.653 254 G HN 0.499 nan 8.290 nan 0.000 0.518 255 G N -0.817 108.045 108.800 0.104 0.000 2.511 255 G HA2 0.507 4.467 3.960 -0.000 0.000 0.316 255 G HA3 0.507 4.467 3.960 -0.000 0.000 0.316 255 G C 0.578 175.544 174.900 0.110 0.000 1.210 255 G CA 0.542 45.725 45.100 0.138 0.000 0.969 255 G HN -0.033 nan 8.290 nan 0.000 0.492 256 D N -0.021 120.437 120.400 0.097 0.000 2.218 256 D HA -0.115 4.525 4.640 -0.000 0.000 0.194 256 D C 2.255 178.591 176.300 0.060 0.000 1.007 256 D CA 2.382 56.415 54.000 0.055 0.000 0.879 256 D CB -0.290 40.507 40.800 -0.006 0.000 0.918 256 D HN 0.974 nan 8.370 nan 0.000 0.449 257 G N -0.271 108.591 108.800 0.103 0.000 2.179 257 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.257 257 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.257 257 G C 0.300 175.288 174.900 0.148 0.000 1.010 257 G CA 0.749 45.929 45.100 0.134 0.000 0.736 257 G HN 0.543 nan 8.290 nan 0.000 0.513 258 S N -0.116 115.627 115.700 0.072 0.000 2.439 258 S HA 0.672 5.142 4.470 -0.000 0.000 0.282 258 S C 1.588 176.231 174.600 0.071 0.000 1.170 258 S CA 0.659 58.883 58.200 0.040 0.000 1.054 258 S CB 0.993 64.143 63.200 -0.083 0.000 0.956 258 S HN 1.454 nan 8.310 nan 0.000 0.490 259 A N 5.507 128.433 122.820 0.175 0.000 2.014 259 A HA 0.015 4.335 4.320 -0.000 0.000 0.218 259 A C 2.079 179.682 177.584 0.031 0.000 1.163 259 A CA 1.150 53.237 52.037 0.082 0.000 0.652 259 A CB -0.366 18.660 19.000 0.043 0.000 0.808 259 A HN 0.905 nan 8.150 nan 0.000 0.449 260 R N -0.260 120.255 120.500 0.026 0.000 2.066 260 R HA -0.071 4.269 4.340 -0.000 0.000 0.232 260 R C 2.287 178.571 176.300 -0.028 0.000 1.131 260 R CA 1.464 57.569 56.100 0.008 0.000 0.955 260 R CB -0.302 30.002 30.300 0.008 0.000 0.851 260 R HN 0.451 nan 8.270 nan 0.000 0.432 261 R N 0.013 120.440 120.500 -0.121 0.000 2.091 261 R HA -0.110 4.230 4.340 -0.000 0.000 0.238 261 R C 2.363 178.587 176.300 -0.126 0.000 1.136 261 R CA 1.495 57.439 56.100 -0.260 0.000 0.959 261 R CB -0.405 29.500 30.300 -0.658 0.000 0.856 261 R HN 0.336 nan 8.270 nan 0.000 0.437 262 A N 1.040 123.850 122.820 -0.016 0.000 1.902 262 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 262 A C 2.132 179.814 177.584 0.164 0.000 1.181 262 A CA 1.279 53.457 52.037 0.234 0.000 0.623 262 A CB -0.413 18.707 19.000 0.200 0.000 0.818 262 A HN 0.192 nan 8.150 nan 0.000 0.443 263 I N -0.685 119.948 120.570 0.105 0.000 2.286 263 I HA -0.165 4.005 4.170 -0.000 0.000 0.245 263 I C 2.316 178.554 176.117 0.203 0.000 1.104 263 I CA 0.751 62.144 61.300 0.155 0.000 1.397 263 I CB -0.187 37.870 38.000 0.096 0.000 1.072 263 I HN 0.138 nan 8.210 nan 0.000 0.417 264 V N 1.129 121.122 119.914 0.132 0.000 2.332 264 V HA -0.340 3.780 4.120 -0.000 0.000 0.248 264 V C 2.720 178.871 176.094 0.095 0.000 1.055 264 V CA 2.094 64.455 62.300 0.101 0.000 1.038 264 V CB -1.063 30.793 31.823 0.055 0.000 0.651 264 V HN 0.505 nan 8.190 nan 0.000 0.450 265 A N -0.132 122.767 122.820 0.132 0.000 1.877 265 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 265 A C 2.173 179.802 177.584 0.075 0.000 1.186 265 A CA 2.183 54.303 52.037 0.138 0.000 0.620 265 A CB -0.641 18.515 19.000 0.260 0.000 0.822 265 A HN 0.456 nan 8.150 nan 0.000 0.443 266 L N 0.089 121.364 121.223 0.086 0.000 2.017 266 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 266 L C 2.268 179.068 176.870 -0.116 0.000 1.073 266 L CA 2.702 57.555 54.840 0.022 0.000 0.745 266 L CB -0.702 41.420 42.059 0.106 0.000 0.894 266 L HN 0.470 nan 8.230 nan 0.000 0.432 267 K N -0.786 119.544 120.400 -0.117 0.000 2.020 267 K HA -0.249 4.070 4.320 -0.000 0.000 0.212 267 K C 2.102 178.652 176.600 -0.082 0.000 1.050 267 K CA 2.429 58.571 56.287 -0.242 0.000 0.929 267 K CB -0.269 32.185 32.500 -0.076 0.000 0.714 267 K HN 0.377 nan 8.250 nan 0.000 0.443 268 M N 0.096 119.679 119.600 -0.027 0.000 2.080 268 M HA -0.190 4.290 4.480 -0.000 0.000 0.260 268 M C 2.363 178.646 176.300 -0.029 0.000 1.068 268 M CA 1.792 57.087 55.300 -0.009 0.000 1.109 268 M CB -0.329 32.279 32.600 0.014 0.000 1.342 268 M HN 0.314 nan 8.290 nan 0.000 0.405 269 A N -0.509 122.282 122.820 -0.048 0.000 1.940 269 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 269 A C 2.261 179.775 177.584 -0.117 0.000 1.176 269 A CA 1.772 53.768 52.037 -0.068 0.000 0.631 269 A CB -1.277 17.683 19.000 -0.066 0.000 0.814 269 A HN 0.628 nan 8.150 nan 0.000 0.446 270 C N 0.185 119.374 119.300 -0.187 0.000 2.425 270 C HA -0.084 4.376 4.460 -0.000 0.000 0.277 270 C C 2.553 177.452 174.990 -0.152 0.000 1.280 270 C CA 1.136 59.967 59.018 -0.311 0.000 1.744 270 C CB -1.234 26.068 27.740 -0.729 0.000 1.989 270 C HN 0.843 nan 8.230 nan 0.000 0.491 271 E N 0.228 120.425 120.200 -0.005 0.000 2.435 271 E HA -0.017 4.333 4.350 -0.000 0.000 0.195 271 E C 1.756 178.362 176.600 0.009 0.000 1.029 271 E CA 0.548 56.987 56.400 0.065 0.000 0.865 271 E CB -0.271 29.489 29.700 0.099 0.000 0.833 271 E HN 0.612 nan 8.360 nan 0.000 0.510 272 M N 1.083 120.671 119.600 -0.020 0.000 2.236 272 M HA 0.046 4.526 4.480 -0.000 0.000 0.266 272 M C 2.446 178.727 176.300 -0.032 0.000 1.070 272 M CA 1.357 56.644 55.300 -0.021 0.000 1.137 272 M CB -0.005 32.582 32.600 -0.023 0.000 1.378 272 M HN 0.284 nan 8.290 nan 0.000 0.426 273 A N 0.080 122.867 122.820 -0.056 0.000 1.898 273 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 273 A C 1.931 179.487 177.584 -0.046 0.000 1.181 273 A CA 1.741 53.739 52.037 -0.064 0.000 0.620 273 A CB -0.631 18.306 19.000 -0.104 0.000 0.819 273 A HN 0.479 nan 8.150 nan 0.000 0.442 274 E N -0.332 119.845 120.200 -0.038 0.000 2.051 274 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 274 E C 2.205 178.804 176.600 -0.001 0.000 0.991 274 E CA 1.073 57.467 56.400 -0.009 0.000 0.799 274 E CB -0.248 29.471 29.700 0.032 0.000 0.748 274 E HN 0.574 nan 8.360 nan 0.000 0.449 275 A N 0.294 123.115 122.820 0.001 0.000 2.019 275 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 275 A C 1.996 179.577 177.584 -0.005 0.000 1.164 275 A CA 1.382 53.419 52.037 0.000 0.000 0.644 275 A CB -0.417 18.583 19.000 0.000 0.000 0.805 275 A HN 0.249 nan 8.150 nan 0.000 0.449 276 M N -1.382 118.212 119.600 -0.011 0.000 2.595 276 M HA 0.161 4.641 4.480 -0.000 0.000 0.248 276 M C 1.338 177.631 176.300 -0.012 0.000 1.119 276 M CA 0.776 56.069 55.300 -0.012 0.000 1.079 276 M CB 0.094 32.684 32.600 -0.017 0.000 1.472 276 M HN 0.576 nan 8.290 nan 0.000 0.501 277 G N 2.012 110.805 108.800 -0.011 0.000 2.198 277 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.260 277 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.260 277 G C 0.063 174.953 174.900 -0.016 0.000 1.025 277 G CA 0.366 45.459 45.100 -0.010 0.000 0.769 277 G HN 0.459 nan 8.290 nan 0.000 0.507 278 R N 0.535 121.021 120.500 -0.025 0.000 2.531 278 R HA 0.465 4.804 4.340 -0.000 0.000 0.273 278 R C 1.622 177.899 176.300 -0.038 0.000 1.070 278 R CA 0.098 56.179 56.100 -0.031 0.000 1.112 278 R CB 0.419 30.696 30.300 -0.039 0.000 1.049 278 R HN 0.234 nan 8.270 nan 0.000 0.508 279 D N 0.446 120.825 120.400 -0.035 0.000 2.289 279 D HA -0.018 4.621 4.640 -0.000 0.000 0.207 279 D C -0.360 175.912 176.300 -0.047 0.000 0.966 279 D CA 0.458 54.437 54.000 -0.034 0.000 0.868 279 D CB 0.125 40.911 40.800 -0.024 0.000 0.943 279 D HN 0.430 nan 8.370 nan 0.000 0.514 280 S N -0.911 114.752 115.700 -0.062 0.000 2.688 280 S HA 0.507 4.977 4.470 -0.000 0.000 0.275 280 S C -0.439 174.078 174.600 -0.138 0.000 1.175 280 S CA -1.073 57.076 58.200 -0.085 0.000 0.818 280 S CB 1.328 64.493 63.200 -0.057 0.000 1.157 280 S HN 0.055 nan 8.310 nan 0.000 0.482 281 L N 2.031 123.115 121.223 -0.232 0.000 2.472 281 L HA 0.566 4.905 4.340 -0.000 0.000 0.260 281 L C 0.522 177.184 176.870 -0.346 0.000 1.209 281 L CA -0.212 54.415 54.840 -0.356 0.000 0.817 281 L CB 0.969 42.680 42.059 -0.580 0.000 1.106 281 L HN 0.991 nan 8.230 nan 0.000 0.479 282 S N -1.262 114.308 115.700 -0.217 0.000 2.569 282 S HA 0.319 4.788 4.470 -0.000 0.000 0.280 282 S C 0.256 174.884 174.600 0.046 0.000 1.111 282 S CA -0.945 57.240 58.200 -0.025 0.000 0.887 282 S CB 1.873 65.069 63.200 -0.007 0.000 1.095 282 S HN 0.637 nan 8.310 nan 0.000 0.476 283 E N 0.971 121.277 120.200 0.176 0.000 2.085 283 E HA -0.198 4.151 4.350 -0.000 0.000 0.194 283 E C 0.722 177.366 176.600 0.074 0.000 0.994 283 E CA 1.670 58.171 56.400 0.168 0.000 0.801 283 E CB -0.244 29.526 29.700 0.117 0.000 0.743 283 E HN 0.674 nan 8.360 nan 0.000 0.453 284 D N 1.044 121.470 120.400 0.044 0.000 2.116 284 D HA -0.188 4.452 4.640 -0.000 0.000 0.193 284 D C 2.070 178.375 176.300 0.009 0.000 0.998 284 D CA 0.973 54.985 54.000 0.020 0.000 0.836 284 D CB -0.407 40.401 40.800 0.012 0.000 0.951 284 D HN 0.168 nan 8.370 nan 0.000 0.449 285 L N 0.247 121.468 121.223 -0.003 0.000 2.083 285 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 285 L C 2.488 179.350 176.870 -0.013 0.000 1.083 285 L CA 0.573 55.402 54.840 -0.018 0.000 0.752 285 L CB -0.322 41.710 42.059 -0.046 0.000 0.899 285 L HN -0.016 nan 8.230 nan 0.000 0.433 286 V N -0.257 119.656 119.914 -0.002 0.000 2.307 286 V HA -0.240 3.880 4.120 -0.000 0.000 0.245 286 V C 2.556 178.656 176.094 0.009 0.000 1.045 286 V CA 1.625 63.931 62.300 0.010 0.000 1.024 286 V CB -0.591 31.262 31.823 0.050 0.000 0.651 286 V HN 0.397 nan 8.190 nan 0.000 0.449 287 R N 0.013 120.520 120.500 0.011 0.000 2.120 287 R HA -0.184 4.156 4.340 -0.000 0.000 0.234 287 R C 2.383 178.685 176.300 0.002 0.000 1.123 287 R CA 1.538 57.637 56.100 -0.001 0.000 0.975 287 R CB -0.288 30.013 30.300 0.002 0.000 0.866 287 R HN 0.451 nan 8.270 nan 0.000 0.446 288 K N 0.636 121.040 120.400 0.006 0.000 2.057 288 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 288 K C 1.994 178.604 176.600 0.017 0.000 1.049 288 K CA 1.464 57.756 56.287 0.009 0.000 0.931 288 K CB -0.081 32.422 32.500 0.005 0.000 0.714 288 K HN 0.150 nan 8.250 nan 0.000 0.440 289 A N 0.347 123.177 122.820 0.017 0.000 1.855 289 A HA -0.104 4.216 4.320 -0.000 0.000 0.215 289 A C 2.243 179.864 177.584 0.062 0.000 1.191 289 A CA 1.635 53.692 52.037 0.034 0.000 0.613 289 A CB -0.814 18.202 19.000 0.026 0.000 0.829 289 A HN 0.150 nan 8.150 nan 0.000 0.442 290 V N 0.377 120.318 119.914 0.044 0.000 2.380 290 V HA -0.262 3.858 4.120 -0.000 0.000 0.251 290 V C 2.927 179.066 176.094 0.075 0.000 1.063 290 V CA 2.506 64.831 62.300 0.041 0.000 1.055 290 V CB -0.712 31.047 31.823 -0.107 0.000 0.657 290 V HN 0.773 nan 8.190 nan 0.000 0.455 291 S N 0.643 116.369 115.700 0.043 0.000 2.377 291 S HA -0.159 4.311 4.470 -0.000 0.000 0.223 291 S C 1.822 176.454 174.600 0.052 0.000 1.030 291 S CA 1.185 59.411 58.200 0.042 0.000 0.970 291 S CB -0.275 62.939 63.200 0.023 0.000 0.830 291 S HN 0.855 nan 8.310 nan 0.000 0.473 292 E N 0.885 121.113 120.200 0.048 0.000 2.489 292 E HA 0.117 4.467 4.350 -0.000 0.000 0.193 292 E C 0.699 177.330 176.600 0.053 0.000 1.057 292 E CA -0.339 56.087 56.400 0.043 0.000 0.866 292 E CB -0.580 29.138 29.700 0.029 0.000 0.916 292 E HN 0.621 nan 8.360 nan 0.000 0.500 301 H N 1.597 120.680 119.070 0.021 0.000 2.963 301 H HA 0.213 4.769 4.556 -0.000 0.000 0.119 301 H C 0.428 175.769 175.328 0.020 0.000 1.241 301 H CA -0.075 55.986 56.048 0.022 0.000 1.137 301 H CB 0.222 30.000 29.762 0.028 0.000 0.727 301 H HN 0.451 nan 8.280 nan 0.000 0.218 302 E N 1.019 121.274 120.200 0.091 0.000 2.479 302 E HA 0.121 4.471 4.350 -0.000 0.000 0.193 302 E C 1.090 177.697 176.600 0.012 0.000 1.049 302 E CA 0.080 56.479 56.400 -0.002 0.000 0.870 302 E CB 0.762 30.389 29.700 -0.122 0.000 0.944 302 E HN 0.397 nan 8.360 nan 0.000 0.492 303 L N -0.094 121.154 121.223 0.042 0.000 2.463 303 L HA 0.055 4.395 4.340 -0.000 0.000 0.219 303 L C 2.019 178.911 176.870 0.037 0.000 1.088 303 L CA 0.500 55.357 54.840 0.027 0.000 0.849 303 L CB 0.343 42.418 42.059 0.025 0.000 1.012 303 L HN 0.033 nan 8.230 nan 0.000 0.468 304 E N -0.049 120.189 120.200 0.063 0.000 2.358 304 E HA -0.068 4.282 4.350 -0.000 0.000 0.195 304 E C 1.892 178.521 176.600 0.049 0.000 1.010 304 E CA 0.729 57.161 56.400 0.054 0.000 0.856 304 E CB 0.230 29.968 29.700 0.062 0.000 0.795 304 E HN 0.453 nan 8.360 nan 0.000 0.504 305 A N 0.065 122.922 122.820 0.061 0.000 2.169 305 A HA 0.180 4.500 4.320 -0.000 0.000 0.210 305 A C 0.805 178.426 177.584 0.062 0.000 1.168 305 A CA -0.243 51.832 52.037 0.063 0.000 0.813 305 A CB 0.094 19.144 19.000 0.083 0.000 0.861 305 A HN 0.082 nan 8.150 nan 0.000 0.481 306 L N 0.578 121.833 121.223 0.053 0.000 2.482 306 L HA 0.087 4.427 4.340 -0.000 0.000 0.273 306 L C 1.035 177.904 176.870 -0.002 0.000 1.228 306 L CA -0.181 54.684 54.840 0.042 0.000 0.827 306 L CB 0.572 42.637 42.059 0.010 0.000 1.099 306 L HN 0.259 nan 8.230 nan 0.000 0.494 307 S N 0.686 116.365 115.700 -0.035 0.000 2.565 307 S HA 0.189 4.659 4.470 -0.000 0.000 0.274 307 S C 1.271 175.799 174.600 -0.120 0.000 1.309 307 S CA -0.769 57.397 58.200 -0.058 0.000 1.043 307 S CB 0.592 63.750 63.200 -0.069 0.000 0.939 307 S HN 0.421 nan 8.310 nan 0.000 0.504 308 I N 3.449 123.943 120.570 -0.126 0.000 2.227 308 I HA -0.292 3.878 4.170 -0.000 0.000 0.250 308 I C 2.152 178.069 176.117 -0.334 0.000 1.087 308 I CA 1.862 63.017 61.300 -0.241 0.000 1.352 308 I CB -1.117 36.716 38.000 -0.278 0.000 1.043 308 I HN 0.728 nan 8.210 nan 0.000 0.425 309 H N 0.870 119.800 119.070 -0.234 0.000 2.357 309 H HA -0.075 4.481 4.556 -0.000 0.000 0.301 309 H C 2.201 177.289 175.328 -0.401 0.000 1.082 309 H CA 1.933 57.827 56.048 -0.258 0.000 1.342 309 H CB -0.128 29.352 29.762 -0.468 0.000 1.389 309 H HN 0.541 nan 8.280 nan 0.000 0.511 310 E N 0.310 120.268 120.200 -0.405 0.000 2.072 310 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 310 E C 2.308 178.819 176.600 -0.150 0.000 0.985 310 E CA 0.267 56.513 56.400 -0.257 0.000 0.801 310 E CB 0.166 29.774 29.700 -0.154 0.000 0.750 310 E HN 0.111 nan 8.360 nan 0.000 0.452 311 L N 0.687 121.821 121.223 -0.149 0.000 1.989 311 L HA -0.188 4.152 4.340 -0.000 0.000 0.211 311 L C 2.343 179.116 176.870 -0.162 0.000 1.071 311 L CA 1.625 56.385 54.840 -0.133 0.000 0.749 311 L CB -0.979 40.998 42.059 -0.136 0.000 0.890 311 L HN 0.241 nan 8.230 nan 0.000 0.431 312 I N -0.591 119.833 120.570 -0.243 0.000 2.163 312 I HA -0.358 3.812 4.170 -0.000 0.000 0.243 312 I C 2.503 178.586 176.117 -0.056 0.000 1.085 312 I CA 1.343 62.469 61.300 -0.290 0.000 1.347 312 I CB -0.138 37.615 38.000 -0.412 0.000 1.044 312 I HN 0.183 nan 8.210 nan 0.000 0.408 313 I N -0.136 120.437 120.570 0.005 0.000 2.163 313 I HA -0.305 3.865 4.170 -0.000 0.000 0.240 313 I C 2.481 178.587 176.117 -0.018 0.000 1.081 313 I CA 1.287 62.604 61.300 0.028 0.000 1.353 313 I CB -0.248 37.706 38.000 -0.077 0.000 1.054 313 I HN 0.194 nan 8.210 nan 0.000 0.407 314 L N 0.708 121.896 121.223 -0.059 0.000 2.127 314 L HA -0.235 4.104 4.340 -0.000 0.000 0.211 314 L C 2.675 179.527 176.870 -0.031 0.000 1.089 314 L CA 1.650 56.458 54.840 -0.054 0.000 0.757 314 L CB -0.484 41.537 42.059 -0.064 0.000 0.899 314 L HN 0.111 nan 8.230 nan 0.000 0.434 315 R N -0.462 120.022 120.500 -0.027 0.000 2.070 315 R HA -0.161 4.179 4.340 -0.000 0.000 0.233 315 R C 2.295 178.609 176.300 0.023 0.000 1.137 315 R CA 1.996 58.094 56.100 -0.004 0.000 0.945 315 R CB -0.528 29.769 30.300 -0.004 0.000 0.845 315 R HN 0.413 nan 8.270 nan 0.000 0.430 316 L N 0.533 121.781 121.223 0.042 0.000 2.127 316 L HA -0.199 4.141 4.340 -0.000 0.000 0.211 316 L C 2.421 179.323 176.870 0.054 0.000 1.089 316 L CA 1.078 55.957 54.840 0.065 0.000 0.757 316 L CB -0.263 41.856 42.059 0.100 0.000 0.899 316 L HN 0.239 nan 8.230 nan 0.000 0.434 317 I N -0.461 120.131 120.570 0.037 0.000 2.226 317 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 317 I C 2.688 178.812 176.117 0.011 0.000 1.100 317 I CA 1.283 62.601 61.300 0.031 0.000 1.374 317 I CB -0.385 37.620 38.000 0.008 0.000 1.057 317 I HN 0.192 nan 8.210 nan 0.000 0.413 318 A N -0.250 122.568 122.820 -0.003 0.000 1.969 318 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 318 A C 2.250 179.832 177.584 -0.003 0.000 1.169 318 A CA 1.462 53.489 52.037 -0.016 0.000 0.635 318 A CB -0.510 18.477 19.000 -0.021 0.000 0.810 318 A HN 0.426 nan 8.150 nan 0.000 0.445 319 E N -0.361 119.848 120.200 0.015 0.000 2.106 319 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 319 E C 2.292 178.905 176.600 0.022 0.000 0.984 319 E CA 0.812 57.225 56.400 0.022 0.000 0.806 319 E CB -0.194 29.527 29.700 0.035 0.000 0.750 319 E HN 0.621 nan 8.360 nan 0.000 0.458 320 A N 0.379 123.217 122.820 0.030 0.000 1.877 320 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 320 A C 2.362 179.953 177.584 0.012 0.000 1.186 320 A CA 1.889 53.946 52.037 0.034 0.000 0.620 320 A CB -0.880 18.154 19.000 0.055 0.000 0.822 320 A HN 0.190 nan 8.150 nan 0.000 0.443 321 T N -0.084 114.466 114.554 -0.007 0.000 2.788 321 T HA -0.116 4.234 4.350 -0.000 0.000 0.268 321 T C 1.788 176.471 174.700 -0.028 0.000 1.044 321 T CA 1.490 63.568 62.100 -0.037 0.000 1.139 321 T CB -0.326 68.506 68.868 -0.061 0.000 0.867 321 T HN 0.408 nan 8.240 nan 0.000 0.454 322 L N 0.123 121.337 121.223 -0.015 0.000 2.217 322 L HA 0.234 4.573 4.340 -0.000 0.000 0.211 322 L C 1.333 178.201 176.870 -0.002 0.000 1.107 322 L CA 0.774 55.608 54.840 -0.010 0.000 0.783 322 L CB 0.038 42.096 42.059 -0.003 0.000 0.919 322 L HN 0.275 nan 8.230 nan 0.000 0.442 323 G N -1.471 107.332 108.800 0.004 0.000 4.943 323 G HA2 0.456 4.416 3.960 -0.000 0.000 0.315 323 G HA3 0.456 4.416 3.960 -0.000 0.000 0.315 323 G C 0.566 175.474 174.900 0.013 0.000 1.437 323 G CA 0.205 45.311 45.100 0.010 0.000 1.027 323 G HN 0.506 nan 8.290 nan 0.000 0.567 324 G N 1.223 110.028 108.800 0.008 0.000 3.586 324 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.212 324 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.212 324 G C 0.807 175.716 174.900 0.015 0.000 1.411 324 G CA 0.098 45.206 45.100 0.013 0.000 0.898 324 G HN 0.691 nan 8.290 nan 0.000 0.575 325 M N 2.291 121.906 119.600 0.025 0.000 2.338 325 M HA 0.229 4.709 4.480 -0.000 0.000 0.360 325 M C -0.231 176.076 176.300 0.011 0.000 1.547 325 M CA 0.716 56.041 55.300 0.041 0.000 1.001 325 M CB 0.258 32.894 32.600 0.060 0.000 2.008 325 M HN 0.286 nan 8.290 nan 0.000 0.464 326 E N 6.058 126.271 120.200 0.021 0.000 2.101 326 E HA 0.138 4.488 4.350 -0.000 0.000 0.260 326 E C -1.625 175.031 176.600 0.094 0.000 0.897 326 E CA 0.160 56.521 56.400 -0.065 0.000 0.744 326 E CB 0.713 30.360 29.700 -0.089 0.000 1.140 326 E HN 0.672 nan 8.360 nan 0.000 0.419 327 W N 2.297 123.622 121.300 0.040 0.000 3.079 327 W HA -0.169 4.491 4.660 -0.000 0.000 0.462 327 W C -0.768 175.793 176.519 0.070 0.000 1.840 327 W CA -0.475 56.899 57.345 0.048 0.000 0.460 327 W CB -1.118 28.349 29.460 0.013 0.000 2.859 327 W HN 0.450 nan 8.180 nan 0.000 0.418 328 I N 5.198 125.968 120.570 0.333 0.000 2.437 328 I HA 0.307 4.477 4.170 -0.000 0.000 0.298 328 I C 0.933 177.241 176.117 0.317 0.000 0.984 328 I CA -0.510 60.956 61.300 0.276 0.000 1.214 328 I CB 0.719 38.860 38.000 0.235 0.000 1.365 328 I HN 0.296 nan 8.210 nan 0.000 0.469 329 N N 6.195 125.041 118.700 0.243 0.000 2.381 329 N HA 0.173 4.912 4.740 -0.000 0.000 0.254 329 N C 0.364 176.077 175.510 0.339 0.000 1.264 329 N CA -0.056 53.138 53.050 0.239 0.000 0.942 329 N CB 1.072 39.651 38.487 0.153 0.000 1.190 329 N HN 0.686 nan 8.380 nan 0.000 0.495 330 A N 0.703 123.752 122.820 0.383 0.000 1.840 330 A HA 0.079 4.399 4.320 -0.000 0.000 0.214 330 A C 2.104 179.909 177.584 0.368 0.000 1.198 330 A CA 1.782 54.127 52.037 0.514 0.000 0.608 330 A CB -1.615 17.794 19.000 0.680 0.000 0.839 330 A HN 0.803 nan 8.150 nan 0.000 0.443 331 G N 0.045 109.004 108.800 0.266 0.000 2.574 331 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.220 331 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.220 331 G C 1.567 176.543 174.900 0.126 0.000 1.173 331 G CA 1.223 46.424 45.100 0.167 0.000 0.772 331 G HN 0.395 nan 8.290 nan 0.000 0.585 332 L N -0.171 121.137 121.223 0.142 0.000 1.994 332 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 332 L C 2.791 179.734 176.870 0.122 0.000 1.071 332 L CA 1.950 56.862 54.840 0.119 0.000 0.745 332 L CB -0.590 41.543 42.059 0.123 0.000 0.892 332 L HN 0.313 nan 8.230 nan 0.000 0.431 333 L N 0.505 121.833 121.223 0.176 0.000 2.127 333 L HA -0.226 4.114 4.340 -0.000 0.000 0.211 333 L C 2.699 179.642 176.870 0.123 0.000 1.089 333 L CA 1.846 56.801 54.840 0.192 0.000 0.757 333 L CB -0.740 41.476 42.059 0.262 0.000 0.899 333 L HN 0.240 nan 8.230 nan 0.000 0.434 334 R N -0.298 120.187 120.500 -0.026 0.000 2.088 334 R HA -0.259 4.081 4.340 -0.000 0.000 0.232 334 R C 2.463 178.692 176.300 -0.119 0.000 1.136 334 R CA 2.323 58.173 56.100 -0.417 0.000 0.926 334 R CB -0.737 29.322 30.300 -0.402 0.000 0.837 334 R HN 0.596 nan 8.270 nan 0.000 0.429 335 Q N -0.239 119.547 119.800 -0.024 0.000 2.135 335 Q HA -0.186 4.153 4.340 -0.000 0.000 0.204 335 Q C 2.199 178.215 176.000 0.026 0.000 0.981 335 Q CA 1.863 57.671 55.803 0.009 0.000 0.856 335 Q CB -0.021 28.734 28.738 0.028 0.000 0.902 335 Q HN 0.354 nan 8.270 nan 0.000 0.425 336 R N -0.815 119.720 120.500 0.057 0.000 2.083 336 R HA -0.206 4.134 4.340 -0.000 0.000 0.237 336 R C 2.282 178.637 176.300 0.091 0.000 1.137 336 R CA 1.730 57.874 56.100 0.073 0.000 0.951 336 R CB -0.544 29.813 30.300 0.095 0.000 0.851 336 R HN 0.437 nan 8.270 nan 0.000 0.434 337 Y N 1.647 121.944 120.300 -0.005 0.000 2.256 337 Y HA -0.234 4.316 4.550 -0.000 0.000 0.288 337 Y C 1.781 177.675 175.900 -0.009 0.000 1.155 337 Y CA 1.718 59.818 58.100 0.001 0.000 1.203 337 Y CB -0.071 38.393 38.460 0.007 0.000 0.980 337 Y HN 0.103 nan 8.280 nan 0.000 0.530 338 E N -0.038 120.081 120.200 -0.136 0.000 2.028 338 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 338 E C 1.802 178.297 176.600 -0.175 0.000 0.988 338 E CA 1.288 57.550 56.400 -0.230 0.000 0.799 338 E CB -0.122 29.524 29.700 -0.090 0.000 0.755 338 E HN 0.485 nan 8.360 nan 0.000 0.447 339 D N 0.262 120.613 120.400 -0.082 0.000 2.116 339 D HA -0.197 4.443 4.640 -0.000 0.000 0.193 339 D C 1.763 178.033 176.300 -0.050 0.000 0.998 339 D CA 1.609 55.580 54.000 -0.048 0.000 0.836 339 D CB -0.300 40.492 40.800 -0.013 0.000 0.951 339 D HN 0.209 nan 8.370 nan 0.000 0.449 340 A N 0.185 122.985 122.820 -0.034 0.000 1.897 340 A HA -0.081 4.239 4.320 -0.000 0.000 0.215 340 A C 2.399 180.018 177.584 0.059 0.000 1.181 340 A CA 1.577 53.636 52.037 0.037 0.000 0.620 340 A CB -0.504 18.578 19.000 0.137 0.000 0.821 340 A HN 0.148 nan 8.150 nan 0.000 0.443 341 S N -0.339 115.292 115.700 -0.116 0.000 2.353 341 S HA -0.163 4.306 4.470 -0.000 0.000 0.222 341 S C 1.855 176.413 174.600 -0.069 0.000 1.035 341 S CA 1.736 59.828 58.200 -0.179 0.000 1.025 341 S CB -0.387 62.457 63.200 -0.594 0.000 0.902 341 S HN 0.394 nan 8.310 nan 0.000 0.440 342 L N 1.459 122.624 121.223 -0.098 0.000 2.127 342 L HA 0.017 4.357 4.340 -0.000 0.000 0.203 342 L C 2.671 179.515 176.870 -0.044 0.000 1.080 342 L CA 1.999 56.805 54.840 -0.056 0.000 0.768 342 L CB -1.333 40.690 42.059 -0.059 0.000 0.924 342 L HN 0.533 nan 8.230 nan 0.000 0.444 343 T N -4.338 110.186 114.554 -0.051 0.000 2.985 343 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 343 T C 1.701 176.345 174.700 -0.092 0.000 1.076 343 T CA 1.384 63.449 62.100 -0.059 0.000 1.135 343 T CB -0.105 68.732 68.868 -0.052 0.000 0.890 343 T HN 0.225 nan 8.240 nan 0.000 0.480 344 M N -1.171 118.355 119.600 -0.123 0.000 2.393 344 M HA 0.403 4.883 4.480 -0.000 0.000 0.270 344 M C 0.153 176.145 176.300 -0.514 0.000 1.127 344 M CA 0.198 55.312 55.300 -0.310 0.000 1.104 344 M CB 1.063 33.441 32.600 -0.369 0.000 1.523 344 M HN 0.213 nan 8.290 nan 0.000 0.546 345 Y N -0.463 119.788 120.300 -0.081 0.000 2.675 345 Y HA 0.345 4.895 4.550 -0.000 0.000 0.248 345 Y C 0.175 176.025 175.900 -0.083 0.000 1.161 345 Y CA -0.832 57.217 58.100 -0.085 0.000 1.203 345 Y CB 0.068 38.459 38.460 -0.113 0.000 1.262 345 Y HN 0.080 nan 8.280 nan 0.000 0.544 346 N N 1.662 120.374 118.700 0.019 0.000 2.718 346 N HA -0.192 4.548 4.740 -0.000 0.000 0.268 346 N C -0.626 174.891 175.510 0.012 0.000 0.965 346 N CA 0.887 53.938 53.050 0.003 0.000 0.817 346 N CB -0.477 38.004 38.487 -0.010 0.000 0.914 346 N HN 0.188 nan 8.380 nan 0.000 0.558 347 V N 0.433 120.350 119.914 0.005 0.000 2.876 347 V HA 0.370 4.490 4.120 -0.000 0.000 0.312 347 V C -0.656 175.449 176.094 0.017 0.000 1.085 347 V CA -0.909 61.392 62.300 0.002 0.000 0.945 347 V CB 2.245 34.020 31.823 -0.082 0.000 1.017 347 V HN 0.052 nan 8.190 nan 0.000 0.428 348 K N 6.978 127.425 120.400 0.078 0.000 2.284 348 K HA 0.437 4.757 4.320 -0.000 0.000 0.287 348 K C -2.512 174.159 176.600 0.118 0.000 1.081 348 K CA -1.743 54.581 56.287 0.062 0.000 0.910 348 K CB 0.563 33.094 32.500 0.052 0.000 1.088 348 K HN 0.509 nan 8.250 nan 0.000 0.478 349 P HA 0.049 nan 4.420 nan 0.000 0.267 349 P C -0.396 176.982 177.300 0.131 0.000 1.209 349 P CA -0.169 62.948 63.100 0.029 0.000 0.763 349 P CB 0.674 32.248 31.700 -0.211 0.000 0.816 350 R N 1.850 122.515 120.500 0.275 0.000 2.726 350 R HA 0.338 4.678 4.340 -0.000 0.000 0.272 350 R C 1.295 177.580 176.300 -0.024 0.000 1.097 350 R CA -0.080 56.071 56.100 0.086 0.000 1.198 350 R CB -0.001 30.329 30.300 0.051 0.000 1.114 350 R HN 0.577 nan 8.270 nan 0.000 0.550 351 G N -0.147 108.585 108.800 -0.114 0.000 2.653 351 G HA2 0.071 4.031 3.960 -0.000 0.000 0.265 351 G HA3 0.071 4.031 3.960 -0.000 0.000 0.265 351 G C 0.439 175.223 174.900 -0.195 0.000 1.237 351 G CA -0.259 44.697 45.100 -0.240 0.000 0.946 351 G HN 0.560 nan 8.290 nan 0.000 0.522 352 Y N -1.022 119.300 120.300 0.037 0.000 2.109 352 Y HA -0.086 4.464 4.550 -0.000 0.000 0.285 352 Y C 3.368 179.345 175.900 0.129 0.000 1.131 352 Y CA 1.799 59.949 58.100 0.083 0.000 1.121 352 Y CB -0.870 37.647 38.460 0.095 0.000 0.987 352 Y HN 0.451 nan 8.280 nan 0.000 0.495 353 T N -0.599 114.098 114.554 0.237 0.000 2.833 353 T HA -0.242 4.108 4.350 -0.000 0.000 0.269 353 T C 1.909 176.600 174.700 -0.015 0.000 1.054 353 T CA 1.597 63.778 62.100 0.135 0.000 1.135 353 T CB -0.257 68.655 68.868 0.074 0.000 0.869 353 T HN 0.261 nan 8.240 nan 0.000 0.466 354 Q N -0.023 119.709 119.800 -0.113 0.000 2.079 354 Q HA -0.110 4.230 4.340 -0.000 0.000 0.200 354 Q C 1.875 177.472 176.000 -0.672 0.000 0.974 354 Q CA 1.749 57.323 55.803 -0.382 0.000 0.840 354 Q CB -0.774 27.762 28.738 -0.335 0.000 0.898 354 Q HN 0.749 nan 8.270 nan 0.000 0.430 355 Y N -0.067 119.937 120.300 -0.494 0.000 2.151 355 Y HA -0.280 4.270 4.550 -0.000 0.000 0.284 355 Y C 1.756 177.434 175.900 -0.370 0.000 1.166 355 Y CA 2.524 60.362 58.100 -0.437 0.000 1.163 355 Y CB -0.520 37.702 38.460 -0.396 0.000 0.974 355 Y HN 0.397 nan 8.280 nan 0.000 0.511 356 H N -0.806 118.105 119.070 -0.266 0.000 2.529 356 H HA 0.019 4.575 4.556 -0.000 0.000 0.277 356 H C 2.105 177.299 175.328 -0.223 0.000 0.999 356 H CA 1.122 57.000 56.048 -0.284 0.000 1.256 356 H CB 0.039 29.767 29.762 -0.056 0.000 1.402 356 H HN 0.370 nan 8.280 nan 0.000 0.566 357 I N -0.279 120.194 120.570 -0.161 0.000 2.286 357 I HA -0.274 3.895 4.170 -0.000 0.000 0.245 357 I C 1.421 177.469 176.117 -0.115 0.000 1.104 357 I CA 1.087 62.291 61.300 -0.160 0.000 1.397 357 I CB -0.186 37.679 38.000 -0.225 0.000 1.072 357 I HN 0.346 nan 8.210 nan 0.000 0.417 358 Y N 0.439 120.661 120.300 -0.130 0.000 2.128 358 Y HA -0.286 4.263 4.550 -0.000 0.000 0.284 358 Y C 2.490 178.294 175.900 -0.161 0.000 1.154 358 Y CA 0.797 58.821 58.100 -0.126 0.000 1.149 358 Y CB -0.427 37.921 38.460 -0.186 0.000 0.976 358 Y HN 0.088 nan 8.280 nan 0.000 0.505 359 L N 0.226 121.329 121.223 -0.201 0.000 2.079 359 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 359 L C 2.283 179.106 176.870 -0.078 0.000 1.081 359 L CA 1.392 56.028 54.840 -0.340 0.000 0.752 359 L CB -0.430 41.206 42.059 -0.705 0.000 0.896 359 L HN 0.230 nan 8.230 nan 0.000 0.433 360 K N -1.235 119.178 120.400 0.022 0.000 2.097 360 K HA -0.190 4.130 4.320 -0.000 0.000 0.205 360 K C 2.024 178.698 176.600 0.122 0.000 1.050 360 K CA 1.064 57.406 56.287 0.092 0.000 0.938 360 K CB -0.363 32.183 32.500 0.077 0.000 0.718 360 K HN 0.485 nan 8.250 nan 0.000 0.442 361 H N 1.018 120.099 119.070 0.017 0.000 2.389 361 H HA -0.015 4.541 4.556 -0.000 0.000 0.299 361 H C 2.009 177.353 175.328 0.026 0.000 1.081 361 H CA 0.992 57.059 56.048 0.031 0.000 1.345 361 H CB 0.230 30.024 29.762 0.054 0.000 1.393 361 H HN 0.050 nan 8.280 nan 0.000 0.520 362 L N -0.349 120.855 121.223 -0.031 0.000 2.217 362 L HA -0.098 4.242 4.340 -0.000 0.000 0.211 362 L C 2.820 179.672 176.870 -0.031 0.000 1.107 362 L CA 1.242 56.030 54.840 -0.086 0.000 0.783 362 L CB -0.332 41.685 42.059 -0.070 0.000 0.919 362 L HN 0.214 nan 8.230 nan 0.000 0.442 363 T N -0.852 113.719 114.554 0.029 0.000 2.851 363 T HA -0.125 4.225 4.350 -0.000 0.000 0.262 363 T C 2.147 176.874 174.700 0.045 0.000 1.043 363 T CA 1.418 63.563 62.100 0.074 0.000 1.140 363 T CB -0.136 68.821 68.868 0.148 0.000 0.872 363 T HN 0.506 nan 8.240 nan 0.000 0.446 364 S N 0.760 116.481 115.700 0.034 0.000 2.440 364 S HA 0.029 4.499 4.470 -0.000 0.000 0.238 364 S C 1.911 176.522 174.600 0.017 0.000 1.010 364 S CA 0.808 59.029 58.200 0.036 0.000 0.972 364 S CB -0.657 62.577 63.200 0.057 0.000 0.774 364 S HN 0.543 nan 8.310 nan 0.000 0.501 365 L N 0.736 121.934 121.223 -0.042 0.000 2.558 365 L HA 0.267 4.607 4.340 -0.000 0.000 0.225 365 L C 1.935 178.824 176.870 0.033 0.000 1.128 365 L CA 0.422 55.231 54.840 -0.052 0.000 0.868 365 L CB -0.525 41.438 42.059 -0.160 0.000 1.006 365 L HN 0.583 nan 8.230 nan 0.000 0.454 366 G N 0.049 108.888 108.800 0.066 0.000 2.186 366 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.266 366 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.266 366 G C 0.758 175.741 174.900 0.138 0.000 0.982 366 G CA 0.701 45.878 45.100 0.128 0.000 0.670 366 G HN 0.292 nan 8.290 nan 0.000 0.533 367 L N -1.003 120.244 121.223 0.040 0.000 2.240 367 L HA 0.448 4.788 4.340 -0.000 0.000 0.211 367 L C 1.398 178.241 176.870 -0.045 0.000 1.106 367 L CA 1.203 56.027 54.840 -0.027 0.000 0.793 367 L CB 0.297 42.330 42.059 -0.044 0.000 0.927 367 L HN 0.241 nan 8.230 nan 0.000 0.446 368 V N -0.982 118.935 119.914 0.004 0.000 2.841 368 V HA 0.380 4.500 4.120 -0.000 0.000 0.310 368 V C -1.316 174.845 176.094 0.112 0.000 1.090 368 V CA -0.959 61.369 62.300 0.047 0.000 0.930 368 V CB 2.423 34.279 31.823 0.055 0.000 1.014 368 V HN -0.036 nan 8.190 nan 0.000 0.425 369 D N 3.413 123.898 120.400 0.142 0.000 2.198 369 D HA 0.700 5.340 4.640 -0.000 0.000 0.247 369 D C -0.153 176.318 176.300 0.285 0.000 1.010 369 D CA -0.019 54.087 54.000 0.176 0.000 0.880 369 D CB 2.296 43.174 40.800 0.129 0.000 1.209 369 D HN 0.743 nan 8.370 nan 0.000 0.451 370 A N 1.703 124.639 122.820 0.194 0.000 2.282 370 A HA 0.537 4.857 4.320 -0.000 0.000 0.319 370 A C -0.124 177.454 177.584 -0.011 0.000 1.121 370 A CA -0.529 51.519 52.037 0.017 0.000 0.836 370 A CB 1.054 20.047 19.000 -0.012 0.000 1.146 370 A HN 0.418 nan 8.150 nan 0.000 0.494 371 K N 2.269 122.525 120.400 -0.240 0.000 2.664 371 K HA 0.332 4.652 4.320 -0.000 0.000 0.234 371 K C -2.406 173.983 176.600 -0.351 0.000 0.980 371 K CA -1.701 54.387 56.287 -0.332 0.000 0.996 371 K CB 1.506 33.583 32.500 -0.704 0.000 1.190 371 K HN 0.346 nan 8.250 nan 0.000 0.479 372 P HA -0.276 nan 4.420 nan 0.000 0.208 372 P C 0.311 177.498 177.300 -0.189 0.000 0.999 372 P CA 1.400 64.385 63.100 -0.193 0.000 0.988 372 P CB 0.146 31.765 31.700 -0.136 0.000 0.745 382 T N 2.496 116.995 114.554 -0.091 0.000 2.929 382 T HA 0.783 5.133 4.350 -0.000 0.000 0.284 382 T C -0.582 173.806 174.700 -0.520 0.000 1.014 382 T CA -0.573 61.329 62.100 -0.331 0.000 1.051 382 T CB 1.058 69.682 68.868 -0.406 0.000 1.028 382 T HN 0.339 nan 8.240 nan 0.000 0.485 383 L N 2.550 123.403 121.223 -0.617 0.000 2.322 383 L HA 0.629 4.969 4.340 -0.000 0.000 0.279 383 L C -1.106 175.530 176.870 -0.391 0.000 1.036 383 L CA -0.684 53.902 54.840 -0.424 0.000 0.807 383 L CB 0.881 42.677 42.059 -0.438 0.000 1.226 383 L HN 0.577 nan 8.230 nan 0.000 0.433 384 F N 1.448 121.665 119.950 0.446 0.000 2.556 384 F HA 0.653 5.180 4.527 -0.000 0.000 0.314 384 F C -0.096 175.842 175.800 0.229 0.000 1.106 384 F CA -0.824 57.386 58.000 0.351 0.000 0.911 384 F CB 1.897 40.997 39.000 0.167 0.000 1.190 384 F HN 0.396 nan 8.300 nan 0.000 0.448 385 R N 1.263 121.844 120.500 0.135 0.000 2.836 385 R HA 0.780 5.120 4.340 -0.000 0.000 0.269 385 R C -1.794 174.452 176.300 -0.091 0.000 1.010 385 R CA -1.257 54.750 56.100 -0.155 0.000 0.930 385 R CB 1.294 31.195 30.300 -0.664 0.000 1.218 385 R HN 0.514 nan 8.270 nan 0.000 0.473 386 L N 1.561 122.715 121.223 -0.115 0.000 2.490 386 L HA 0.321 4.661 4.340 -0.000 0.000 0.274 386 L C -0.063 176.708 176.870 -0.165 0.000 1.201 386 L CA 0.463 55.235 54.840 -0.114 0.000 0.869 386 L CB 0.645 42.639 42.059 -0.110 0.000 1.123 386 L HN 0.901 nan 8.230 nan 0.000 0.484 387 A N 7.575 130.286 122.820 -0.182 0.000 2.553 387 A HA 0.219 4.539 4.320 -0.000 0.000 0.258 387 A C -1.298 176.087 177.584 -0.332 0.000 1.069 387 A CA -0.669 51.219 52.037 -0.248 0.000 0.767 387 A CB -0.729 18.057 19.000 -0.356 0.000 0.997 387 A HN 0.809 nan 8.150 nan 0.000 0.512 388 P HA -0.271 nan 4.420 nan 0.000 0.222 388 P C 0.716 177.974 177.300 -0.070 0.000 1.154 388 P CA 2.491 65.533 63.100 -0.098 0.000 0.874 388 P CB -0.317 31.378 31.700 -0.008 0.000 0.787 389 H N -3.308 115.736 119.070 -0.043 0.000 2.551 389 H HA 0.284 4.840 4.556 -0.000 0.000 0.266 389 H C 0.674 175.987 175.328 -0.025 0.000 0.977 389 H CA -0.304 55.725 56.048 -0.031 0.000 1.163 389 H CB -0.896 28.858 29.762 -0.014 0.000 1.381 389 H HN 0.069 nan 8.280 nan 0.000 0.581 390 L N 3.647 124.708 121.223 -0.270 0.000 2.264 390 L HA 0.336 4.676 4.340 -0.000 0.000 0.289 390 L C -2.144 174.668 176.870 -0.097 0.000 1.044 390 L CA -2.405 52.337 54.840 -0.162 0.000 0.807 390 L CB 1.279 43.205 42.059 -0.222 0.000 1.192 390 L HN 0.117 nan 8.230 nan 0.000 0.425 391 P HA 0.094 nan 4.420 nan 0.000 0.271 391 P C 0.172 177.451 177.300 -0.034 0.000 1.233 391 P CA -0.198 62.879 63.100 -0.038 0.000 0.764 391 P CB 1.648 33.336 31.700 -0.020 0.000 0.825 392 A N 5.082 127.880 122.820 -0.037 0.000 1.841 392 A HA -0.179 4.141 4.320 -0.000 0.000 0.214 392 A C 1.839 179.416 177.584 -0.012 0.000 1.195 392 A CA 1.754 53.774 52.037 -0.029 0.000 0.611 392 A CB -1.126 17.856 19.000 -0.030 0.000 0.835 392 A HN 0.597 nan 8.150 nan 0.000 0.443 393 D N -0.825 119.571 120.400 -0.008 0.000 2.133 393 D HA -0.227 4.413 4.640 -0.000 0.000 0.195 393 D C 1.810 178.114 176.300 0.006 0.000 0.997 393 D CA 1.385 55.386 54.000 0.001 0.000 0.840 393 D CB -0.448 40.353 40.800 0.001 0.000 0.947 393 D HN 0.244 nan 8.370 nan 0.000 0.452 394 R N -0.171 120.332 120.500 0.004 0.000 2.223 394 R HA 0.150 4.490 4.340 -0.000 0.000 0.198 394 R C 2.237 178.545 176.300 0.013 0.000 0.984 394 R CA -0.041 56.066 56.100 0.012 0.000 1.018 394 R CB -0.747 29.562 30.300 0.014 0.000 0.945 394 R HN 0.302 nan 8.270 nan 0.000 0.479 395 L N 0.802 122.027 121.223 0.004 0.000 1.988 395 L HA -0.037 4.303 4.340 -0.000 0.000 0.207 395 L C 1.985 178.859 176.870 0.006 0.000 1.071 395 L CA 1.655 56.496 54.840 0.002 0.000 0.744 395 L CB -0.668 41.382 42.059 -0.016 0.000 0.893 395 L HN 0.049 nan 8.230 nan 0.000 0.433 396 I N -0.124 120.449 120.570 0.005 0.000 2.181 396 I HA -0.378 3.792 4.170 -0.000 0.000 0.247 396 I C 2.616 178.748 176.117 0.024 0.000 1.081 396 I CA 1.832 63.142 61.300 0.016 0.000 1.340 396 I CB -0.407 37.604 38.000 0.018 0.000 1.036 396 I HN 0.473 nan 8.210 nan 0.000 0.417 397 E N 0.098 120.311 120.200 0.022 0.000 2.077 397 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 397 E C 2.363 178.980 176.600 0.029 0.000 0.989 397 E CA 1.351 57.766 56.400 0.026 0.000 0.800 397 E CB 0.091 29.806 29.700 0.024 0.000 0.746 397 E HN 0.311 nan 8.360 nan 0.000 0.452 398 V N 0.434 120.364 119.914 0.027 0.000 2.270 398 V HA -0.210 3.909 4.120 -0.000 0.000 0.245 398 V C 2.372 178.482 176.094 0.026 0.000 1.043 398 V CA 1.213 63.531 62.300 0.029 0.000 1.014 398 V CB -0.143 31.699 31.823 0.031 0.000 0.645 398 V HN 0.132 nan 8.190 nan 0.000 0.447 399 V N 0.417 120.342 119.914 0.018 0.000 2.660 399 V HA -0.262 3.858 4.120 -0.000 0.000 0.257 399 V C 2.004 178.110 176.094 0.020 0.000 1.088 399 V CA 2.088 64.392 62.300 0.008 0.000 1.106 399 V CB -0.694 31.125 31.823 -0.005 0.000 0.686 399 V HN 0.606 nan 8.190 nan 0.000 0.481 400 D N -0.493 119.930 120.400 0.038 0.000 2.271 400 D HA -0.041 4.599 4.640 -0.000 0.000 0.206 400 D C 1.974 178.304 176.300 0.051 0.000 0.967 400 D CA 0.495 54.531 54.000 0.060 0.000 0.867 400 D CB -0.196 40.642 40.800 0.063 0.000 0.960 400 D HN 0.448 nan 8.370 nan 0.000 0.509 401 N N 0.901 119.624 118.700 0.039 0.000 2.135 401 N HA -0.105 4.635 4.740 -0.000 0.000 0.186 401 N C 1.955 177.485 175.510 0.032 0.000 1.027 401 N CA 0.362 53.433 53.050 0.036 0.000 0.849 401 N CB -0.263 38.245 38.487 0.036 0.000 1.002 401 N HN 0.202 nan 8.380 nan 0.000 0.425 402 I N 1.188 121.774 120.570 0.027 0.000 2.315 402 I HA -0.045 4.125 4.170 -0.000 0.000 0.248 402 I C 1.937 178.060 176.117 0.011 0.000 1.117 402 I CA 0.767 62.079 61.300 0.019 0.000 1.404 402 I CB -0.173 37.836 38.000 0.016 0.000 1.071 402 I HN 0.008 nan 8.210 nan 0.000 0.419 403 I N -0.097 120.481 120.570 0.012 0.000 2.493 403 I HA -0.229 3.941 4.170 -0.000 0.000 0.254 403 I C 2.225 178.371 176.117 0.048 0.000 1.160 403 I CA 1.003 62.309 61.300 0.010 0.000 1.445 403 I CB -0.196 37.818 38.000 0.023 0.000 1.086 403 I HN 0.357 nan 8.210 nan 0.000 0.433 404 Q N 0.038 119.869 119.800 0.051 0.000 2.302 404 Q HA 0.075 4.415 4.340 -0.000 0.000 0.202 404 Q C 2.164 178.183 176.000 0.031 0.000 0.936 404 Q CA 1.093 56.925 55.803 0.048 0.000 0.886 404 Q CB 0.229 28.992 28.738 0.042 0.000 0.986 404 Q HN 0.526 nan 8.270 nan 0.000 0.487 405 A N 0.357 123.193 122.820 0.026 0.000 2.019 405 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 405 A C 1.936 179.531 177.584 0.017 0.000 1.164 405 A CA 1.447 53.497 52.037 0.021 0.000 0.644 405 A CB -0.037 18.976 19.000 0.022 0.000 0.805 405 A HN 0.144 nan 8.150 nan 0.000 0.449 406 K N -1.497 118.911 120.400 0.014 0.000 2.242 406 K HA 0.261 4.580 4.320 -0.000 0.000 0.200 406 K C 1.925 178.532 176.600 0.011 0.000 1.050 406 K CA 0.817 57.108 56.287 0.007 0.000 0.981 406 K CB -0.219 32.274 32.500 -0.011 0.000 0.795 406 K HN 0.502 nan 8.250 nan 0.000 0.477 407 M N 0.390 120.003 119.600 0.023 0.000 2.067 407 M HA -0.061 4.418 4.480 -0.000 0.000 0.260 407 M C 0.024 176.336 176.300 0.020 0.000 1.069 407 M CA 1.425 56.743 55.300 0.030 0.000 1.117 407 M CB 0.121 32.752 32.600 0.053 0.000 1.334 407 M HN 0.033 nan 8.290 nan 0.000 0.407 408 A N 0.177 123.008 122.820 0.019 0.000 2.252 408 A HA 0.543 4.863 4.320 -0.000 0.000 0.309 408 A C -0.263 177.330 177.584 0.015 0.000 1.285 408 A CA -0.385 51.661 52.037 0.015 0.000 0.900 408 A CB 0.686 19.694 19.000 0.013 0.000 1.157 408 A HN 0.423 nan 8.150 nan 0.000 0.536 409 S N 0.000 115.708 115.700 0.014 0.000 2.498 409 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 409 S CA 0.000 58.208 58.200 0.014 0.000 1.107 409 S CB 0.000 63.209 63.200 0.015 0.000 0.593 409 S HN 0.000 nan 8.310 nan 0.000 0.517