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 2axt_1_D DATA FIRST_RESID 13 DATA SEQUENCE GWFDILDDWL KRDRFVFVGW SGILLFPCAY LALGGWLTGT TFVTSWYTHG DATA SEQUENCE LASSYLEGCN FLTVAVSTPA NSMGHSLLLL WGPEAQGDFT RWCQLGGLWT DATA SEQUENCE FIALHGAFGL IGFMLRQFEI ARLVGVRPYN AIAFSAPIAV FVSVFLIYPL DATA SEQUENCE GQSSWFFAPS FGVAAIFRFL LFFQGFHNWT LNPFHMMGVA GVLGGALLCA DATA SEQUENCE IHGATVENTL FQDGEGASTF RAFNPTQAEE TYSMVTANRF WSQIFGIAFS DATA SEQUENCE NKRWLHFFML FVPVTGLWMS AIGVVGLALN LRSYDFISQE IRAAEDPEFE DATA SEQUENCE TFYTKNLLLN EGIRAWMAPQ DQPHENFVFP EEVLPRGNAL 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 13 G HA2 0.000 nan 3.960 nan 0.000 0.244 13 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 13 G C 0.000 175.085 174.900 0.309 0.000 0.946 13 G CA 0.000 45.199 45.100 0.165 0.000 0.502 14 W N 0.236 121.633 121.300 0.161 0.000 2.993 14 W HA 0.507 5.168 4.660 0.001 0.000 0.290 14 W C 1.349 177.984 176.519 0.194 0.000 1.203 14 W CA -0.647 56.775 57.345 0.129 0.000 1.582 14 W CB -1.179 28.334 29.460 0.088 0.000 1.033 14 W HN 0.039 nan 8.180 nan 0.000 0.594 15 F N 3.451 123.785 119.950 0.640 0.000 2.063 15 F HA -0.275 4.253 4.527 0.001 0.000 0.298 15 F C 1.992 177.985 175.800 0.321 0.000 1.109 15 F CA 2.713 60.952 58.000 0.398 0.000 1.212 15 F CB -0.385 38.855 39.000 0.401 0.000 0.973 15 F HN -0.195 nan 8.300 nan 0.000 0.480 16 D N 0.640 121.298 120.400 0.430 0.000 2.097 16 D HA -0.208 4.433 4.640 0.001 0.000 0.195 16 D C 2.462 178.839 176.300 0.129 0.000 0.989 16 D CA 2.033 56.178 54.000 0.243 0.000 0.827 16 D CB -0.482 40.478 40.800 0.267 0.000 0.966 16 D HN 0.391 nan 8.370 nan 0.000 0.456 17 I N 0.846 121.512 120.570 0.160 0.000 2.248 17 I HA -0.266 3.905 4.170 0.001 0.000 0.248 17 I C 2.508 178.643 176.117 0.030 0.000 1.107 17 I CA 0.627 61.987 61.300 0.100 0.000 1.373 17 I CB -0.221 37.854 38.000 0.124 0.000 1.055 17 I HN 0.018 nan 8.210 nan 0.000 0.418 18 L N 0.872 122.070 121.223 -0.042 0.000 2.007 18 L HA -0.202 4.139 4.340 0.001 0.000 0.205 18 L C 2.290 179.005 176.870 -0.258 0.000 1.073 18 L CA 1.986 56.719 54.840 -0.177 0.000 0.744 18 L CB -0.944 40.927 42.059 -0.313 0.000 0.898 18 L HN 0.249 nan 8.230 nan 0.000 0.435 19 D N -0.547 119.659 120.400 -0.323 0.000 2.157 19 D HA -0.289 4.352 4.640 0.001 0.000 0.191 19 D C 1.465 177.665 176.300 -0.167 0.000 1.004 19 D CA 2.045 55.866 54.000 -0.299 0.000 0.854 19 D CB 0.043 40.840 40.800 -0.006 0.000 0.936 19 D HN 0.479 nan 8.370 nan 0.000 0.446 20 D N -0.437 119.930 120.400 -0.054 0.000 2.092 20 D HA -0.153 4.488 4.640 0.001 0.000 0.193 20 D C 1.553 177.817 176.300 -0.060 0.000 0.994 20 D CA 0.969 54.957 54.000 -0.021 0.000 0.828 20 D CB -0.714 40.107 40.800 0.035 0.000 0.963 20 D HN 0.420 nan 8.370 nan 0.000 0.450 21 W N 1.319 122.494 121.300 -0.209 0.000 2.315 21 W HA -0.168 4.493 4.660 0.001 0.000 0.323 21 W C 2.005 178.341 176.519 -0.305 0.000 1.233 21 W CA 1.464 58.671 57.345 -0.230 0.000 1.267 21 W CB -0.582 28.737 29.460 -0.234 0.000 1.160 21 W HN -0.044 nan 8.180 nan 0.000 0.474 22 L N 0.361 121.380 121.223 -0.340 0.000 2.042 22 L HA -0.232 4.109 4.340 0.001 0.000 0.210 22 L C 1.958 178.429 176.870 -0.666 0.000 1.076 22 L CA 1.672 56.160 54.840 -0.587 0.000 0.749 22 L CB -0.945 40.730 42.059 -0.641 0.000 0.893 22 L HN -0.102 nan 8.230 nan 0.000 0.432 23 K N 0.648 120.779 120.400 -0.450 0.000 2.627 23 K HA 0.099 4.420 4.320 0.001 0.000 0.212 23 K C 0.598 177.019 176.600 -0.300 0.000 1.041 23 K CA -0.251 55.835 56.287 -0.336 0.000 1.205 23 K CB -0.201 32.272 32.500 -0.045 0.000 0.936 23 K HN 0.210 nan 8.250 nan 0.000 0.489 24 R N 2.030 122.265 120.500 -0.442 0.000 2.298 24 R HA 0.004 4.344 4.340 0.001 0.000 0.310 24 R C -0.123 175.999 176.300 -0.296 0.000 1.068 24 R CA -0.318 55.586 56.100 -0.328 0.000 0.957 24 R CB -0.200 29.857 30.300 -0.405 0.000 1.003 24 R HN 0.196 nan 8.270 nan 0.000 0.454 25 D N 2.818 123.141 120.400 -0.129 0.000 2.606 25 D HA -0.037 4.604 4.640 0.001 0.000 0.234 25 D C -0.130 176.126 176.300 -0.075 0.000 1.140 25 D CA 0.352 54.326 54.000 -0.044 0.000 1.182 25 D CB 0.031 40.833 40.800 0.003 0.000 1.130 25 D HN 0.507 nan 8.370 nan 0.000 0.485 26 R N 0.573 120.994 120.500 -0.132 0.000 2.611 26 R HA 0.116 4.457 4.340 0.001 0.000 0.243 26 R C 1.399 177.709 176.300 0.015 0.000 1.260 26 R CA -0.758 55.287 56.100 -0.091 0.000 1.095 26 R CB 0.029 30.218 30.300 -0.186 0.000 1.259 26 R HN 0.194 nan 8.270 nan 0.000 0.575 27 F N 0.694 120.591 119.950 -0.089 0.000 2.060 27 F HA -0.028 4.500 4.527 0.002 0.000 0.295 27 F C 0.690 176.478 175.800 -0.021 0.000 1.120 27 F CA 1.019 58.991 58.000 -0.047 0.000 1.205 27 F CB 0.335 39.303 39.000 -0.054 0.000 0.986 27 F HN -0.025 nan 8.300 nan 0.000 0.470 28 V N 2.527 122.600 119.914 0.266 0.000 2.294 28 V HA 0.112 4.233 4.120 0.001 0.000 0.272 28 V C -0.179 175.962 176.094 0.079 0.000 1.027 28 V CA -0.947 61.456 62.300 0.171 0.000 0.823 28 V CB 0.009 31.957 31.823 0.208 0.000 1.030 28 V HN 0.227 nan 8.190 nan 0.000 0.457 29 F N 5.268 125.198 119.950 -0.032 0.000 2.669 29 F HA 0.044 4.572 4.527 0.002 0.000 0.344 29 F C 1.009 176.804 175.800 -0.007 0.000 1.161 29 F CA 0.969 58.937 58.000 -0.054 0.000 1.377 29 F CB 0.758 39.729 39.000 -0.048 0.000 1.047 29 F HN 0.296 nan 8.300 nan 0.000 0.627 30 V N 1.551 121.065 119.914 -0.666 0.000 3.938 30 V HA 0.599 4.720 4.120 0.001 0.000 0.193 30 V C 0.787 176.853 176.094 -0.047 0.000 1.148 30 V CA 0.204 62.365 62.300 -0.231 0.000 1.354 30 V CB -0.437 31.110 31.823 -0.460 0.000 1.627 30 V HN 1.391 nan 8.190 nan 0.000 0.512 31 G N -1.107 107.465 108.800 -0.381 0.000 2.746 31 G HA2 -0.207 3.754 3.960 0.001 0.000 0.685 31 G HA3 -0.207 3.754 3.960 0.001 0.000 0.685 31 G C -0.325 174.601 174.900 0.042 0.000 1.350 31 G CA 0.176 45.299 45.100 0.039 0.000 0.837 31 G HN 0.334 nan 8.290 nan 0.000 0.564 32 W N 0.751 122.105 121.300 0.089 0.000 2.381 32 W HA 0.006 4.667 4.660 0.002 0.000 0.301 32 W C 3.126 179.703 176.519 0.097 0.000 1.205 32 W CA 2.510 59.894 57.345 0.066 0.000 1.285 32 W CB -0.559 28.935 29.460 0.056 0.000 1.133 32 W HN 0.999 nan 8.180 nan 0.000 0.521 33 S N -0.126 115.790 115.700 0.361 0.000 2.387 33 S HA -0.187 4.284 4.470 0.001 0.000 0.230 33 S C 2.077 176.784 174.600 0.178 0.000 1.035 33 S CA 1.462 59.800 58.200 0.230 0.000 1.014 33 S CB -1.494 61.812 63.200 0.175 0.000 0.836 33 S HN 0.298 nan 8.310 nan 0.000 0.466 34 G N 1.672 110.608 108.800 0.226 0.000 2.470 34 G HA2 -0.034 3.927 3.960 0.001 0.000 0.220 34 G HA3 -0.034 3.927 3.960 0.001 0.000 0.220 34 G C 1.259 176.363 174.900 0.341 0.000 1.121 34 G CA 0.774 46.070 45.100 0.328 0.000 0.766 34 G HN 0.632 nan 8.290 nan 0.000 0.553 35 I N -0.405 120.302 120.570 0.228 0.000 3.241 35 I HA 0.005 4.176 4.170 0.001 0.000 0.280 35 I C 2.034 178.240 176.117 0.148 0.000 1.320 35 I CA 0.268 61.673 61.300 0.176 0.000 1.413 35 I CB 0.101 38.200 38.000 0.164 0.000 1.060 35 I HN 0.209 nan 8.210 nan 0.000 0.500 36 L N -0.868 120.440 121.223 0.142 0.000 2.664 36 L HA 0.151 4.492 4.340 0.001 0.000 0.198 36 L C 1.685 178.596 176.870 0.069 0.000 1.057 36 L CA 0.728 55.626 54.840 0.097 0.000 0.871 36 L CB -0.475 41.645 42.059 0.102 0.000 1.364 36 L HN -0.040 nan 8.230 nan 0.000 0.483 37 L N -0.206 121.021 121.223 0.007 0.000 2.021 37 L HA -0.255 4.086 4.340 0.001 0.000 0.215 37 L C 2.319 179.056 176.870 -0.221 0.000 1.074 37 L CA 2.426 57.171 54.840 -0.158 0.000 0.760 37 L CB -0.633 41.206 42.059 -0.367 0.000 0.889 37 L HN 0.334 nan 8.230 nan 0.000 0.433 38 F N -0.002 119.990 119.950 0.070 0.000 2.219 38 F HA 0.031 4.559 4.527 0.002 0.000 0.294 38 F C -0.144 175.691 175.800 0.059 0.000 1.086 38 F CA 0.433 58.468 58.000 0.058 0.000 1.330 38 F CB -2.072 36.938 39.000 0.017 0.000 1.047 38 F HN 0.163 nan 8.300 nan 0.000 0.495 39 P HA -0.159 nan 4.420 nan 0.000 0.216 39 P C 1.320 178.646 177.300 0.043 0.000 1.153 39 P CA 1.634 64.802 63.100 0.114 0.000 0.858 39 P CB -0.118 31.624 31.700 0.071 0.000 0.789 40 C N -0.796 118.517 119.300 0.022 0.000 3.400 40 C HA 0.189 4.649 4.460 0.001 0.000 0.290 40 C C 2.781 177.765 174.990 -0.010 0.000 1.318 40 C CA 0.878 59.869 59.018 -0.045 0.000 1.725 40 C CB -1.661 26.116 27.740 0.061 0.000 2.171 40 C HN 0.232 nan 8.230 nan 0.000 0.521 41 A N 0.170 122.998 122.820 0.015 0.000 1.920 41 A HA -0.387 3.934 4.320 0.001 0.000 0.229 41 A C 2.007 179.638 177.584 0.080 0.000 1.516 41 A CA 2.930 54.974 52.037 0.012 0.000 0.714 41 A CB -1.608 17.393 19.000 0.002 0.000 0.845 41 A HN 0.754 nan 8.150 nan 0.000 0.493 42 Y N -0.412 119.908 120.300 0.033 0.000 2.070 42 Y HA -0.128 4.422 4.550 0.001 0.000 0.280 42 Y C 2.107 178.038 175.900 0.051 0.000 1.148 42 Y CA 2.003 60.141 58.100 0.063 0.000 1.125 42 Y CB -0.682 37.836 38.460 0.096 0.000 0.975 42 Y HN 0.232 nan 8.280 nan 0.000 0.492 43 L N 0.274 121.524 121.223 0.044 0.000 2.189 43 L HA -0.206 4.135 4.340 0.001 0.000 0.214 43 L C 2.289 179.166 176.870 0.012 0.000 1.097 43 L CA 1.969 56.774 54.840 -0.058 0.000 0.764 43 L CB -1.114 40.796 42.059 -0.249 0.000 0.900 43 L HN 0.419 nan 8.230 nan 0.000 0.436 44 A N -1.444 121.352 122.820 -0.039 0.000 1.862 44 A HA -0.028 4.293 4.320 0.001 0.000 0.211 44 A C 2.067 179.642 177.584 -0.015 0.000 1.220 44 A CA 0.904 52.934 52.037 -0.012 0.000 0.616 44 A CB -0.880 18.049 19.000 -0.117 0.000 0.878 44 A HN 0.309 nan 8.150 nan 0.000 0.453 45 L N 0.449 121.643 121.223 -0.048 0.000 2.189 45 L HA -0.156 4.185 4.340 0.001 0.000 0.214 45 L C 2.084 178.975 176.870 0.035 0.000 1.097 45 L CA 2.442 57.287 54.840 0.008 0.000 0.764 45 L CB -1.476 40.592 42.059 0.015 0.000 0.900 45 L HN 0.402 nan 8.230 nan 0.000 0.436 46 G N -0.674 108.065 108.800 -0.101 0.000 2.414 46 G HA2 -0.191 3.770 3.960 0.001 0.000 0.215 46 G HA3 -0.191 3.770 3.960 0.001 0.000 0.215 46 G C 1.529 176.417 174.900 -0.019 0.000 1.188 46 G CA 0.571 45.572 45.100 -0.165 0.000 0.783 46 G HN 0.519 nan 8.290 nan 0.000 0.537 47 G N -0.237 108.615 108.800 0.088 0.000 2.422 47 G HA2 -0.235 3.726 3.960 0.001 0.000 0.218 47 G HA3 -0.235 3.726 3.960 0.001 0.000 0.218 47 G C 1.541 176.453 174.900 0.019 0.000 1.146 47 G CA 0.987 46.131 45.100 0.074 0.000 0.769 47 G HN 0.444 nan 8.290 nan 0.000 0.547 48 W N 1.209 122.431 121.300 -0.130 0.000 2.353 48 W HA 0.031 4.692 4.660 0.002 0.000 0.319 48 W C 2.365 178.813 176.519 -0.118 0.000 1.207 48 W CA 1.222 58.467 57.345 -0.167 0.000 1.291 48 W CB -0.679 28.655 29.460 -0.211 0.000 1.159 48 W HN 0.112 nan 8.180 nan 0.000 0.478 49 L N 0.313 121.436 121.223 -0.168 0.000 2.137 49 L HA -0.312 4.029 4.340 0.001 0.000 0.213 49 L C 2.295 178.957 176.870 -0.348 0.000 1.085 49 L CA 1.858 56.486 54.840 -0.354 0.000 0.760 49 L CB -1.248 40.766 42.059 -0.074 0.000 0.893 49 L HN 0.057 nan 8.230 nan 0.000 0.434 50 T N -0.686 113.757 114.554 -0.185 0.000 2.571 50 T HA -0.106 4.245 4.350 0.001 0.000 0.255 50 T C 1.845 176.446 174.700 -0.165 0.000 1.100 50 T CA 1.183 63.250 62.100 -0.056 0.000 1.199 50 T CB -0.890 68.010 68.868 0.053 0.000 0.870 50 T HN 0.488 nan 8.240 nan 0.000 0.399 51 G N 1.230 109.930 108.800 -0.167 0.000 2.596 51 G HA2 -0.304 3.656 3.960 0.001 0.000 0.223 51 G HA3 -0.304 3.656 3.960 0.001 0.000 0.223 51 G C 1.633 176.319 174.900 -0.355 0.000 1.120 51 G CA 1.829 46.812 45.100 -0.196 0.000 0.752 51 G HN 0.516 nan 8.290 nan 0.000 0.596 52 T N 0.026 114.210 114.554 -0.616 0.000 2.833 52 T HA -0.101 4.250 4.350 0.001 0.000 0.269 52 T C 2.616 176.694 174.700 -1.036 0.000 1.054 52 T CA 2.155 63.728 62.100 -0.879 0.000 1.135 52 T CB -0.274 67.804 68.868 -1.316 0.000 0.869 52 T HN 0.638 nan 8.240 nan 0.000 0.466 53 T N -1.601 112.440 114.554 -0.854 0.000 3.000 53 T HA 0.290 4.640 4.350 0.001 0.000 0.248 53 T C 1.472 175.779 174.700 -0.655 0.000 1.034 53 T CA -0.212 61.380 62.100 -0.847 0.000 1.060 53 T CB -0.214 68.197 68.868 -0.763 0.000 0.983 53 T HN 0.382 nan 8.240 nan 0.000 0.482 54 F N 1.188 121.045 119.950 -0.154 0.000 2.532 54 F HA 0.464 4.992 4.527 0.001 0.000 0.278 54 F C 0.888 176.646 175.800 -0.070 0.000 0.975 54 F CA -0.696 57.259 58.000 -0.074 0.000 1.292 54 F CB 0.431 39.410 39.000 -0.034 0.000 1.112 54 F HN -0.115 nan 8.300 nan 0.000 0.703 55 V N 0.732 120.703 119.914 0.096 0.000 2.834 55 V HA 0.204 4.325 4.120 0.001 0.000 0.301 55 V C 0.369 176.462 176.094 -0.001 0.000 1.066 55 V CA -0.323 61.993 62.300 0.028 0.000 1.052 55 V CB 1.377 33.178 31.823 -0.037 0.000 1.021 55 V HN 0.151 nan 8.190 nan 0.000 0.480 56 T N 1.422 116.001 114.554 0.041 0.000 2.936 56 T HA 0.391 4.742 4.350 0.001 0.000 0.282 56 T C 0.089 174.854 174.700 0.108 0.000 1.003 56 T CA -0.437 61.709 62.100 0.078 0.000 1.005 56 T CB 1.379 70.334 68.868 0.144 0.000 1.097 56 T HN 0.661 nan 8.240 nan 0.000 0.532 57 S N 2.620 118.397 115.700 0.127 0.000 2.078 57 S HA 0.234 4.705 4.470 0.001 0.000 0.168 57 S C -0.031 174.728 174.600 0.265 0.000 1.542 57 S CA -0.838 57.431 58.200 0.114 0.000 1.223 57 S CB -0.048 63.122 63.200 -0.051 0.000 1.152 57 S HN 0.779 nan 8.310 nan 0.000 0.452 58 W N 0.587 121.934 121.300 0.078 0.000 2.893 58 W HA 0.058 4.719 4.660 0.002 0.000 0.253 58 W C 0.069 176.521 176.519 -0.112 0.000 1.171 58 W CA 0.049 57.366 57.345 -0.047 0.000 1.480 58 W CB 0.143 29.509 29.460 -0.156 0.000 0.963 58 W HN 0.565 nan 8.180 nan 0.000 0.637 59 Y N 0.507 120.855 120.300 0.079 0.000 2.475 59 Y HA -0.044 4.507 4.550 0.001 0.000 0.289 59 Y C 2.789 178.674 175.900 -0.025 0.000 1.121 59 Y CA 1.735 59.806 58.100 -0.048 0.000 1.257 59 Y CB -1.084 37.385 38.460 0.016 0.000 1.026 59 Y HN -0.202 nan 8.280 nan 0.000 0.555 60 T N -1.500 113.183 114.554 0.215 0.000 2.781 60 T HA -0.051 4.300 4.350 0.001 0.000 0.252 60 T C 1.150 176.051 174.700 0.335 0.000 1.039 60 T CA 1.658 63.903 62.100 0.242 0.000 1.147 60 T CB -0.006 69.013 68.868 0.251 0.000 0.865 60 T HN 0.248 nan 8.240 nan 0.000 0.423 61 H N -0.779 118.340 119.070 0.083 0.000 4.112 61 H HA 0.624 5.181 4.556 0.001 0.000 0.171 61 H C 1.173 176.482 175.328 -0.032 0.000 1.324 61 H CA 0.554 56.674 56.048 0.120 0.000 1.445 61 H CB 0.126 29.934 29.762 0.077 0.000 1.557 61 H HN 0.372 nan 8.280 nan 0.000 0.421 62 G N -0.181 108.717 108.800 0.164 0.000 4.665 62 G HA2 0.374 4.335 3.960 0.001 0.000 0.227 62 G HA3 0.374 4.335 3.960 0.001 0.000 0.227 62 G C -1.431 173.646 174.900 0.295 0.000 2.385 62 G CA -0.376 44.687 45.100 -0.062 0.000 0.869 62 G HN 0.153 nan 8.290 nan 0.000 0.344 63 L N -0.412 121.042 121.223 0.385 0.000 2.409 63 L HA 0.936 5.277 4.340 0.001 0.000 0.255 63 L C 0.298 177.310 176.870 0.236 0.000 1.027 63 L CA -1.437 53.596 54.840 0.322 0.000 0.834 63 L CB 1.209 43.373 42.059 0.175 0.000 1.426 63 L HN 0.197 nan 8.230 nan 0.000 0.411 64 A N -0.113 122.778 122.820 0.119 0.000 2.362 64 A HA 0.581 4.902 4.320 0.001 0.000 0.276 64 A C 0.621 178.219 177.584 0.022 0.000 1.153 64 A CA 0.388 52.447 52.037 0.036 0.000 0.813 64 A CB 0.255 19.249 19.000 -0.009 0.000 1.081 64 A HN 0.904 nan 8.150 nan 0.000 0.507 65 S N 0.741 116.437 115.700 -0.007 0.000 2.603 65 S HA 0.271 4.742 4.470 0.001 0.000 0.232 65 S C 0.583 175.109 174.600 -0.123 0.000 1.016 65 S CA 0.415 58.584 58.200 -0.052 0.000 0.976 65 S CB -0.410 62.753 63.200 -0.062 0.000 0.921 65 S HN 1.252 nan 8.310 nan 0.000 0.516 66 S N -0.302 115.325 115.700 -0.122 0.000 2.751 66 S HA 0.620 5.091 4.470 0.001 0.000 0.310 66 S C 0.315 174.848 174.600 -0.112 0.000 1.128 66 S CA -0.879 57.178 58.200 -0.240 0.000 0.931 66 S CB 0.176 63.250 63.200 -0.210 0.000 1.177 66 S HN 0.171 nan 8.310 nan 0.000 0.530 67 Y N -0.328 119.891 120.300 -0.135 0.000 2.133 67 Y HA -0.060 4.491 4.550 0.002 0.000 0.287 67 Y C 2.448 178.301 175.900 -0.079 0.000 1.134 67 Y CA 0.647 58.679 58.100 -0.114 0.000 1.133 67 Y CB -0.307 38.050 38.460 -0.172 0.000 0.987 67 Y HN 0.534 nan 8.280 nan 0.000 0.502 68 L N 0.934 122.204 121.223 0.079 0.000 2.197 68 L HA -0.265 4.076 4.340 0.001 0.000 0.215 68 L C 1.740 178.640 176.870 0.051 0.000 1.095 68 L CA 1.829 56.717 54.840 0.081 0.000 0.764 68 L CB -0.414 41.728 42.059 0.138 0.000 0.897 68 L HN 0.235 nan 8.230 nan 0.000 0.436 69 E N -1.576 118.641 120.200 0.028 0.000 2.318 69 E HA 0.132 4.483 4.350 0.001 0.000 0.193 69 E C 1.515 178.116 176.600 0.001 0.000 0.998 69 E CA 0.624 57.021 56.400 -0.006 0.000 0.859 69 E CB 0.152 29.834 29.700 -0.030 0.000 0.812 69 E HN 0.627 nan 8.360 nan 0.000 0.492 70 G N 0.548 109.370 108.800 0.036 0.000 2.318 70 G HA2 -0.190 3.771 3.960 0.001 0.000 0.172 70 G HA3 -0.190 3.771 3.960 0.001 0.000 0.172 70 G C 0.342 175.280 174.900 0.063 0.000 1.002 70 G CA -0.291 44.831 45.100 0.036 0.000 0.697 70 G HN 0.233 nan 8.290 nan 0.000 0.483 71 C N 1.867 121.220 119.300 0.089 0.000 2.657 71 C HA 0.597 5.058 4.460 0.001 0.000 0.404 71 C C 0.974 176.090 174.990 0.211 0.000 1.291 71 C CA 0.251 59.340 59.018 0.118 0.000 2.218 71 C CB 0.049 27.837 27.740 0.081 0.000 2.687 71 C HN 0.835 nan 8.230 nan 0.000 0.634 72 N N 0.032 118.837 118.700 0.175 0.000 2.518 72 N HA 0.370 5.111 4.740 0.001 0.000 0.284 72 N C 0.478 176.173 175.510 0.309 0.000 1.230 72 N CA -0.831 52.327 53.050 0.180 0.000 0.941 72 N CB 0.118 38.675 38.487 0.117 0.000 1.219 72 N HN 0.497 nan 8.380 nan 0.000 0.560 73 F N 0.064 120.114 119.950 0.168 0.000 2.141 73 F HA -0.175 4.353 4.527 0.001 0.000 0.300 73 F C 1.252 177.176 175.800 0.207 0.000 1.079 73 F CA 1.605 59.748 58.000 0.239 0.000 1.264 73 F CB -0.300 38.779 39.000 0.132 0.000 1.011 73 F HN 0.467 nan 8.300 nan 0.000 0.487 74 L N -0.443 120.724 121.223 -0.094 0.000 2.044 74 L HA -0.132 4.209 4.340 0.001 0.000 0.205 74 L C 2.300 179.113 176.870 -0.094 0.000 1.075 74 L CA 1.674 56.403 54.840 -0.185 0.000 0.747 74 L CB -1.072 41.014 42.059 0.045 0.000 0.903 74 L HN 0.294 nan 8.230 nan 0.000 0.435 75 T N -2.267 112.293 114.554 0.010 0.000 3.219 75 T HA 0.184 4.535 4.350 0.001 0.000 0.249 75 T C 0.334 175.036 174.700 0.003 0.000 1.099 75 T CA -0.235 61.879 62.100 0.024 0.000 0.988 75 T CB -0.915 67.989 68.868 0.060 0.000 0.999 75 T HN 0.085 nan 8.240 nan 0.000 0.550 76 V N -1.766 118.133 119.914 -0.025 0.000 2.834 76 V HA 1.000 5.121 4.120 0.001 0.000 0.313 76 V C -0.091 175.962 176.094 -0.069 0.000 1.060 76 V CA -1.054 61.192 62.300 -0.089 0.000 0.989 76 V CB 0.877 32.556 31.823 -0.240 0.000 1.041 76 V HN 0.633 nan 8.190 nan 0.000 0.459 77 A N 1.716 124.484 122.820 -0.088 0.000 2.567 77 A HA 0.670 4.991 4.320 0.001 0.000 0.291 77 A C -1.190 176.402 177.584 0.013 0.000 1.048 77 A CA -0.314 51.744 52.037 0.036 0.000 0.661 77 A CB 1.343 20.377 19.000 0.057 0.000 1.288 77 A HN 1.409 nan 8.150 nan 0.000 0.424 78 V N 2.530 122.551 119.914 0.179 0.000 2.217 78 V HA 0.315 4.436 4.120 0.001 0.000 0.264 78 V C 0.372 176.626 176.094 0.268 0.000 1.107 78 V CA -0.225 62.180 62.300 0.175 0.000 0.913 78 V CB 0.201 32.184 31.823 0.266 0.000 1.153 78 V HN 0.752 nan 8.190 nan 0.000 0.469 79 S N 3.076 118.799 115.700 0.039 0.000 2.549 79 S HA 0.219 4.690 4.470 0.001 0.000 0.283 79 S C 1.013 175.536 174.600 -0.130 0.000 1.320 79 S CA -0.271 57.838 58.200 -0.151 0.000 1.058 79 S CB 0.786 63.665 63.200 -0.535 0.000 0.882 79 S HN 0.928 nan 8.310 nan 0.000 0.498 80 T N 2.224 116.605 114.554 -0.288 0.000 2.779 80 T HA 0.061 4.412 4.350 0.001 0.000 0.348 80 T C -2.289 172.326 174.700 -0.142 0.000 1.090 80 T CA -0.868 60.899 62.100 -0.554 0.000 1.111 80 T CB -0.564 67.835 68.868 -0.783 0.000 1.026 80 T HN 0.362 nan 8.240 nan 0.000 0.547 81 P HA 0.394 nan 4.420 nan 0.000 0.276 81 P C -0.195 177.165 177.300 0.100 0.000 1.261 81 P CA -0.603 62.508 63.100 0.019 0.000 0.800 81 P CB 0.418 32.127 31.700 0.015 0.000 1.066 82 A N 1.586 124.452 122.820 0.076 0.000 2.547 82 A HA -0.081 4.240 4.320 0.001 0.000 0.233 82 A C 1.698 179.176 177.584 -0.176 0.000 1.067 82 A CA 0.029 52.059 52.037 -0.012 0.000 0.763 82 A CB -0.774 18.193 19.000 -0.055 0.000 1.007 82 A HN 0.744 nan 8.150 nan 0.000 0.506 83 N N 0.636 119.009 118.700 -0.544 0.000 2.244 83 N HA -0.157 4.584 4.740 0.001 0.000 0.183 83 N C 1.613 176.863 175.510 -0.434 0.000 1.016 83 N CA 1.688 54.301 53.050 -0.728 0.000 0.866 83 N CB -0.119 37.424 38.487 -1.574 0.000 0.980 83 N HN 0.762 nan 8.380 nan 0.000 0.430 84 S N -0.341 115.159 115.700 -0.335 0.000 2.537 84 S HA -0.083 4.388 4.470 0.001 0.000 0.240 84 S C 1.817 176.332 174.600 -0.143 0.000 0.981 84 S CA 0.371 58.444 58.200 -0.210 0.000 0.948 84 S CB -0.111 62.996 63.200 -0.154 0.000 0.759 84 S HN 0.171 nan 8.310 nan 0.000 0.531 85 M N 1.733 121.262 119.600 -0.119 0.000 2.193 85 M HA 0.280 4.761 4.480 0.001 0.000 0.265 85 M C 1.532 177.804 176.300 -0.048 0.000 1.071 85 M CA 1.156 56.434 55.300 -0.037 0.000 1.140 85 M CB -1.105 31.514 32.600 0.032 0.000 1.369 85 M HN 0.630 nan 8.290 nan 0.000 0.423 86 G N -1.068 107.654 108.800 -0.129 0.000 2.466 86 G HA2 -0.259 3.702 3.960 0.001 0.000 0.218 86 G HA3 -0.259 3.702 3.960 0.001 0.000 0.218 86 G C 0.044 174.806 174.900 -0.229 0.000 1.237 86 G CA 0.058 44.996 45.100 -0.270 0.000 0.954 86 G HN 0.582 nan 8.290 nan 0.000 0.580 87 H N 0.554 119.479 119.070 -0.242 0.000 2.507 87 H HA 0.503 5.060 4.556 0.001 0.000 0.294 87 H C 1.508 177.001 175.328 0.275 0.000 1.064 87 H CA 0.317 56.071 56.048 -0.491 0.000 1.138 87 H CB 0.376 29.817 29.762 -0.534 0.000 1.515 87 H HN 0.530 nan 8.280 nan 0.000 0.547 88 S N 0.967 116.914 115.700 0.411 0.000 2.558 88 S HA -0.052 4.419 4.470 0.001 0.000 0.293 88 S C 1.441 176.336 174.600 0.492 0.000 1.292 88 S CA -0.425 57.995 58.200 0.367 0.000 1.063 88 S CB 0.491 63.818 63.200 0.211 0.000 0.831 88 S HN 0.443 nan 8.310 nan 0.000 0.499 89 L N 3.741 125.151 121.223 0.312 0.000 2.201 89 L HA 0.052 4.393 4.340 0.001 0.000 0.212 89 L C 1.003 177.927 176.870 0.090 0.000 1.105 89 L CA 0.171 55.126 54.840 0.192 0.000 0.775 89 L CB -0.525 41.620 42.059 0.143 0.000 0.913 89 L HN 0.716 nan 8.230 nan 0.000 0.440 90 L N 0.017 121.302 121.223 0.103 0.000 3.598 90 L HA -0.194 4.147 4.340 0.001 0.000 0.422 90 L C -0.440 176.517 176.870 0.145 0.000 1.262 90 L CA 0.240 55.146 54.840 0.109 0.000 0.889 90 L CB -1.276 40.827 42.059 0.074 0.000 1.857 90 L HN 0.001 nan 8.230 nan 0.000 0.858 91 L N 0.029 121.183 121.223 -0.115 0.000 2.477 91 L HA 0.043 4.384 4.340 0.001 0.000 0.272 91 L C 1.703 178.176 176.870 -0.663 0.000 1.157 91 L CA 0.815 55.299 54.840 -0.593 0.000 0.889 91 L CB 0.345 41.757 42.059 -1.078 0.000 1.158 91 L HN 0.439 nan 8.230 nan 0.000 0.473 92 L N 4.262 125.052 121.223 -0.720 0.000 2.198 92 L HA -0.223 4.117 4.340 0.001 0.000 0.218 92 L C 1.447 178.123 176.870 -0.324 0.000 1.084 92 L CA 2.124 56.420 54.840 -0.907 0.000 0.779 92 L CB -0.388 41.027 42.059 -1.074 0.000 0.890 92 L HN 0.871 nan 8.230 nan 0.000 0.439 93 W N -1.325 119.925 121.300 -0.083 0.000 3.239 93 W HA 0.625 5.286 4.660 0.001 0.000 0.368 93 W C 0.778 177.314 176.519 0.027 0.000 1.154 93 W CA -0.552 56.777 57.345 -0.026 0.000 1.860 93 W CB -1.423 28.024 29.460 -0.022 0.000 1.094 93 W HN 0.077 nan 8.180 nan 0.000 0.643 94 G N 1.255 109.987 108.800 -0.113 0.000 2.528 94 G HA2 0.327 4.288 3.960 0.001 0.000 0.289 94 G HA3 0.327 4.288 3.960 0.001 0.000 0.289 94 G C -1.532 173.405 174.900 0.062 0.000 1.192 94 G CA -1.293 43.809 45.100 0.002 0.000 0.921 94 G HN -0.217 nan 8.290 nan 0.000 0.512 95 P HA -0.240 nan 4.420 nan 0.000 0.219 95 P C 1.716 179.050 177.300 0.057 0.000 1.153 95 P CA 1.940 65.079 63.100 0.065 0.000 0.865 95 P CB 0.271 32.006 31.700 0.059 0.000 0.788 96 E N -0.516 119.719 120.200 0.057 0.000 2.011 96 E HA -0.069 4.281 4.350 0.001 0.000 0.191 96 E C 2.162 178.804 176.600 0.070 0.000 0.980 96 E CA 1.469 57.904 56.400 0.058 0.000 0.814 96 E CB -1.485 28.251 29.700 0.061 0.000 0.775 96 E HN 0.130 nan 8.360 nan 0.000 0.454 97 A N 0.735 123.618 122.820 0.104 0.000 1.940 97 A HA -0.204 4.116 4.320 0.001 0.000 0.219 97 A C 1.383 179.016 177.584 0.081 0.000 1.176 97 A CA 1.783 53.897 52.037 0.129 0.000 0.631 97 A CB -0.651 18.474 19.000 0.209 0.000 0.814 97 A HN 0.429 nan 8.150 nan 0.000 0.446 98 Q N -3.168 116.676 119.800 0.074 0.000 2.494 98 Q HA -0.270 4.071 4.340 0.001 0.000 0.272 98 Q C 0.926 176.974 176.000 0.080 0.000 1.145 98 Q CA 0.611 56.460 55.803 0.076 0.000 0.943 98 Q CB -1.907 26.866 28.738 0.060 0.000 1.338 98 Q HN 1.771 nan 8.270 nan 0.000 0.492 99 G N 0.237 109.087 108.800 0.083 0.000 2.347 99 G HA2 -0.344 3.617 3.960 0.001 0.000 0.247 99 G HA3 -0.344 3.617 3.960 0.001 0.000 0.247 99 G C -0.088 174.847 174.900 0.059 0.000 1.037 99 G CA 0.214 45.362 45.100 0.081 0.000 0.622 99 G HN 0.524 nan 8.290 nan 0.000 0.521 100 D N 0.747 121.188 120.400 0.069 0.000 2.346 100 D HA 0.223 4.864 4.640 0.001 0.000 0.267 100 D C 1.338 177.715 176.300 0.128 0.000 1.320 100 D CA -0.171 53.883 54.000 0.090 0.000 0.951 100 D CB -0.210 40.630 40.800 0.068 0.000 1.079 100 D HN 0.219 nan 8.370 nan 0.000 0.509 101 F N 3.673 123.631 119.950 0.012 0.000 2.091 101 F HA -0.260 4.268 4.527 0.001 0.000 0.299 101 F C 2.171 178.080 175.800 0.182 0.000 1.103 101 F CA 1.970 60.007 58.000 0.061 0.000 1.228 101 F CB -0.373 38.627 39.000 0.001 0.000 0.984 101 F HN 0.368 nan 8.300 nan 0.000 0.477 102 T N 0.467 115.046 114.554 0.043 0.000 2.674 102 T HA -0.172 4.179 4.350 0.001 0.000 0.265 102 T C 2.192 176.792 174.700 -0.165 0.000 1.039 102 T CA 1.576 63.604 62.100 -0.120 0.000 1.150 102 T CB -0.172 68.730 68.868 0.057 0.000 0.864 102 T HN 0.155 nan 8.240 nan 0.000 0.427 103 R N -0.118 120.343 120.500 -0.065 0.000 2.091 103 R HA -0.100 4.241 4.340 0.001 0.000 0.238 103 R C 2.023 178.297 176.300 -0.043 0.000 1.136 103 R CA 1.474 57.529 56.100 -0.075 0.000 0.959 103 R CB -1.379 28.906 30.300 -0.025 0.000 0.856 103 R HN 0.580 nan 8.270 nan 0.000 0.437 104 W N 1.099 122.266 121.300 -0.221 0.000 2.305 104 W HA -0.292 4.369 4.660 0.001 0.000 0.308 104 W C 2.176 178.528 176.519 -0.279 0.000 1.226 104 W CA 1.251 58.463 57.345 -0.221 0.000 1.253 104 W CB -0.615 28.706 29.460 -0.231 0.000 1.146 104 W HN 0.068 nan 8.180 nan 0.000 0.507 105 C N -0.156 118.963 119.300 -0.301 0.000 2.440 105 C HA -0.177 4.284 4.460 0.001 0.000 0.278 105 C C 2.557 177.385 174.990 -0.271 0.000 1.295 105 C CA 1.536 60.302 59.018 -0.421 0.000 1.738 105 C CB -1.199 26.273 27.740 -0.447 0.000 1.987 105 C HN 0.453 nan 8.230 nan 0.000 0.492 106 Q N 0.085 119.757 119.800 -0.212 0.000 2.187 106 Q HA 0.054 4.395 4.340 0.001 0.000 0.199 106 Q C 1.898 177.841 176.000 -0.095 0.000 0.957 106 Q CA 0.899 56.601 55.803 -0.167 0.000 0.857 106 Q CB -0.106 28.419 28.738 -0.353 0.000 0.929 106 Q HN 0.652 nan 8.270 nan 0.000 0.453 107 L N -0.679 120.475 121.223 -0.115 0.000 2.554 107 L HA 0.148 4.488 4.340 0.001 0.000 0.226 107 L C 0.926 177.753 176.870 -0.073 0.000 1.137 107 L CA 0.665 55.469 54.840 -0.060 0.000 0.863 107 L CB -0.132 41.901 42.059 -0.042 0.000 0.985 107 L HN 0.434 nan 8.230 nan 0.000 0.451 108 G N -0.288 108.419 108.800 -0.155 0.000 2.145 108 G HA2 -0.195 3.766 3.960 0.001 0.000 0.176 108 G HA3 -0.195 3.766 3.960 0.001 0.000 0.176 108 G C 0.817 175.549 174.900 -0.279 0.000 1.013 108 G CA -0.010 45.002 45.100 -0.147 0.000 0.689 108 G HN 0.395 nan 8.290 nan 0.000 0.506 109 G N 0.243 108.654 108.800 -0.648 0.000 2.422 109 G HA2 -0.011 3.950 3.960 0.001 0.000 0.218 109 G HA3 -0.011 3.950 3.960 0.001 0.000 0.218 109 G C 1.743 176.032 174.900 -1.018 0.000 1.140 109 G CA 1.109 45.536 45.100 -1.121 0.000 0.775 109 G HN 0.659 nan 8.290 nan 0.000 0.545 110 L N -1.170 119.486 121.223 -0.945 0.000 2.349 110 L HA -0.058 4.283 4.340 0.001 0.000 0.220 110 L C 2.406 179.192 176.870 -0.139 0.000 1.130 110 L CA 0.664 55.162 54.840 -0.571 0.000 0.791 110 L CB -0.133 41.679 42.059 -0.411 0.000 0.918 110 L HN 0.518 nan 8.230 nan 0.000 0.444 111 W N 0.403 121.584 121.300 -0.197 0.000 2.488 111 W HA -0.171 4.490 4.660 0.001 0.000 0.304 111 W C 2.767 179.263 176.519 -0.039 0.000 1.175 111 W CA 1.728 59.067 57.345 -0.010 0.000 1.365 111 W CB -0.175 29.276 29.460 -0.016 0.000 1.131 111 W HN 0.135 nan 8.180 nan 0.000 0.520 112 T N -1.597 113.037 114.554 0.133 0.000 2.915 112 T HA -0.242 4.109 4.350 0.001 0.000 0.269 112 T C 1.670 176.280 174.700 -0.150 0.000 1.071 112 T CA 1.203 63.230 62.100 -0.120 0.000 1.132 112 T CB -1.019 67.756 68.868 -0.155 0.000 0.878 112 T HN 0.206 nan 8.240 nan 0.000 0.479 113 F N 2.114 121.948 119.950 -0.194 0.000 2.084 113 F HA 0.112 4.640 4.527 0.002 0.000 0.296 113 F C 1.984 177.682 175.800 -0.170 0.000 1.111 113 F CA 0.905 58.838 58.000 -0.112 0.000 1.224 113 F CB -0.338 38.719 39.000 0.095 0.000 0.991 113 F HN 0.059 nan 8.300 nan 0.000 0.471 114 I N 0.328 120.934 120.570 0.061 0.000 2.179 114 I HA -0.284 3.887 4.170 0.001 0.000 0.242 114 I C 2.737 178.614 176.117 -0.400 0.000 1.088 114 I CA 1.135 62.303 61.300 -0.221 0.000 1.357 114 I CB -1.133 36.535 38.000 -0.553 0.000 1.051 114 I HN 0.268 nan 8.210 nan 0.000 0.409 115 A N 1.352 123.873 122.820 -0.498 0.000 1.859 115 A HA -0.203 4.118 4.320 0.001 0.000 0.217 115 A C 2.309 179.775 177.584 -0.196 0.000 1.198 115 A CA 1.698 53.509 52.037 -0.377 0.000 0.629 115 A CB -1.034 17.451 19.000 -0.860 0.000 0.830 115 A HN 0.383 nan 8.150 nan 0.000 0.446 116 L N -1.884 119.174 121.223 -0.274 0.000 2.093 116 L HA -0.192 4.149 4.340 0.001 0.000 0.208 116 L C 2.566 179.363 176.870 -0.121 0.000 1.085 116 L CA 1.679 56.395 54.840 -0.206 0.000 0.755 116 L CB -0.661 41.273 42.059 -0.208 0.000 0.904 116 L HN 0.545 nan 8.230 nan 0.000 0.435 117 H N -1.027 117.952 119.070 -0.152 0.000 2.363 117 H HA -0.074 4.483 4.556 0.001 0.000 0.301 117 H C 2.295 177.544 175.328 -0.132 0.000 1.074 117 H CA 0.783 56.749 56.048 -0.136 0.000 1.354 117 H CB -0.072 29.470 29.762 -0.367 0.000 1.397 117 H HN 0.342 nan 8.280 nan 0.000 0.516 118 G N 0.382 109.106 108.800 -0.127 0.000 2.422 118 G HA2 -0.268 3.692 3.960 0.001 0.000 0.218 118 G HA3 -0.268 3.692 3.960 0.001 0.000 0.218 118 G C 1.859 176.560 174.900 -0.331 0.000 1.146 118 G CA 0.722 45.645 45.100 -0.296 0.000 0.769 118 G HN 0.475 nan 8.290 nan 0.000 0.547 119 A N 0.809 123.501 122.820 -0.213 0.000 1.851 119 A HA 0.052 4.373 4.320 0.001 0.000 0.216 119 A C 2.114 179.606 177.584 -0.154 0.000 1.195 119 A CA 1.545 53.486 52.037 -0.160 0.000 0.622 119 A CB -0.698 18.219 19.000 -0.138 0.000 0.831 119 A HN 0.273 nan 8.150 nan 0.000 0.444 120 F N 0.578 120.530 119.950 0.004 0.000 2.333 120 F HA 0.005 4.533 4.527 0.001 0.000 0.300 120 F C 2.526 178.334 175.800 0.014 0.000 1.083 120 F CA 0.689 58.709 58.000 0.034 0.000 1.395 120 F CB -0.787 38.248 39.000 0.058 0.000 1.056 120 F HN 0.280 nan 8.300 nan 0.000 0.529 121 G N -0.460 108.408 108.800 0.114 0.000 2.403 121 G HA2 -0.162 3.799 3.960 0.001 0.000 0.216 121 G HA3 -0.162 3.799 3.960 0.001 0.000 0.216 121 G C 1.565 176.482 174.900 0.029 0.000 1.154 121 G CA 0.474 45.594 45.100 0.033 0.000 0.784 121 G HN 0.240 nan 8.290 nan 0.000 0.538 122 L N 0.428 121.638 121.223 -0.021 0.000 2.240 122 L HA 0.231 4.571 4.340 0.001 0.000 0.211 122 L C 2.637 179.634 176.870 0.212 0.000 1.106 122 L CA 0.657 55.543 54.840 0.076 0.000 0.793 122 L CB -0.185 41.825 42.059 -0.081 0.000 0.927 122 L HN 0.201 nan 8.230 nan 0.000 0.446 123 I N -1.096 119.571 120.570 0.161 0.000 2.233 123 I HA -0.165 4.006 4.170 0.001 0.000 0.243 123 I C 2.526 178.769 176.117 0.210 0.000 1.093 123 I CA 1.255 62.678 61.300 0.205 0.000 1.380 123 I CB -1.003 37.137 38.000 0.233 0.000 1.067 123 I HN 0.307 nan 8.210 nan 0.000 0.413 124 G N 1.049 109.959 108.800 0.184 0.000 2.480 124 G HA2 -0.335 3.626 3.960 0.001 0.000 0.216 124 G HA3 -0.335 3.626 3.960 0.001 0.000 0.216 124 G C 1.621 176.578 174.900 0.095 0.000 1.200 124 G CA 0.694 45.871 45.100 0.128 0.000 0.782 124 G HN 0.334 nan 8.290 nan 0.000 0.554 125 F N 0.815 120.718 119.950 -0.078 0.000 2.236 125 F HA -0.044 4.484 4.527 0.001 0.000 0.302 125 F C 2.528 178.209 175.800 -0.198 0.000 1.073 125 F CA 1.938 59.829 58.000 -0.183 0.000 1.336 125 F CB -0.022 38.825 39.000 -0.254 0.000 1.040 125 F HN 0.176 nan 8.300 nan 0.000 0.507 126 M N -0.707 119.004 119.600 0.184 0.000 2.236 126 M HA -0.092 4.389 4.480 0.001 0.000 0.266 126 M C 1.993 178.298 176.300 0.008 0.000 1.070 126 M CA 1.380 56.730 55.300 0.084 0.000 1.137 126 M CB -0.196 32.563 32.600 0.265 0.000 1.378 126 M HN 0.225 nan 8.290 nan 0.000 0.426 127 L N -0.213 121.087 121.223 0.128 0.000 2.079 127 L HA -0.250 4.091 4.340 0.001 0.000 0.210 127 L C 2.716 179.648 176.870 0.102 0.000 1.081 127 L CA 1.380 56.342 54.840 0.204 0.000 0.752 127 L CB -0.851 41.318 42.059 0.184 0.000 0.896 127 L HN 0.407 nan 8.230 nan 0.000 0.433 128 R N 0.506 120.967 120.500 -0.066 0.000 2.082 128 R HA -0.231 4.110 4.340 0.001 0.000 0.234 128 R C 2.254 178.399 176.300 -0.258 0.000 1.136 128 R CA 2.048 58.037 56.100 -0.185 0.000 0.935 128 R CB -0.339 29.724 30.300 -0.396 0.000 0.842 128 R HN 0.410 nan 8.270 nan 0.000 0.430 129 Q N -0.635 118.919 119.800 -0.409 0.000 2.217 129 Q HA -0.208 4.133 4.340 0.001 0.000 0.209 129 Q C 1.991 177.905 176.000 -0.143 0.000 0.988 129 Q CA 2.123 57.711 55.803 -0.359 0.000 0.878 129 Q CB -0.202 28.286 28.738 -0.417 0.000 0.909 129 Q HN 0.462 nan 8.270 nan 0.000 0.424 130 F N -0.088 119.804 119.950 -0.098 0.000 2.456 130 F HA -0.091 4.437 4.527 0.001 0.000 0.298 130 F C 2.353 178.130 175.800 -0.039 0.000 1.104 130 F CA 0.332 58.308 58.000 -0.040 0.000 1.435 130 F CB 0.337 39.339 39.000 0.003 0.000 1.078 130 F HN 0.158 nan 8.300 nan 0.000 0.546 131 E N 0.825 121.103 120.200 0.130 0.000 2.075 131 E HA -0.105 4.246 4.350 0.001 0.000 0.190 131 E C 2.224 178.796 176.600 -0.047 0.000 0.969 131 E CA 0.607 57.055 56.400 0.080 0.000 0.815 131 E CB 0.043 29.823 29.700 0.133 0.000 0.776 131 E HN 0.342 nan 8.360 nan 0.000 0.457 132 I N 0.985 121.414 120.570 -0.234 0.000 2.394 132 I HA -0.203 3.968 4.170 0.001 0.000 0.251 132 I C 2.426 178.436 176.117 -0.178 0.000 1.136 132 I CA 0.844 61.905 61.300 -0.398 0.000 1.425 132 I CB -0.176 37.482 38.000 -0.570 0.000 1.079 132 I HN 0.179 nan 8.210 nan 0.000 0.425 133 A N 0.769 123.542 122.820 -0.078 0.000 1.898 133 A HA -0.229 4.092 4.320 0.001 0.000 0.216 133 A C 2.314 179.917 177.584 0.032 0.000 1.181 133 A CA 1.597 53.633 52.037 -0.001 0.000 0.620 133 A CB -0.447 18.597 19.000 0.073 0.000 0.819 133 A HN 0.265 nan 8.150 nan 0.000 0.442 134 R N 0.220 120.750 120.500 0.051 0.000 2.081 134 R HA -0.030 4.311 4.340 0.001 0.000 0.235 134 R C 1.852 178.176 176.300 0.039 0.000 1.131 134 R CA 1.623 57.754 56.100 0.051 0.000 0.960 134 R CB -0.822 29.510 30.300 0.054 0.000 0.856 134 R HN 0.528 nan 8.270 nan 0.000 0.436 135 L N -0.583 120.656 121.223 0.028 0.000 1.948 135 L HA -0.132 4.208 4.340 0.001 0.000 0.212 135 L C 2.138 179.018 176.870 0.017 0.000 1.074 135 L CA 1.402 56.262 54.840 0.034 0.000 0.753 135 L CB -0.722 41.358 42.059 0.035 0.000 0.888 135 L HN 0.009 nan 8.230 nan 0.000 0.432 136 V N 0.479 120.384 119.914 -0.015 0.000 3.330 136 V HA -0.096 4.025 4.120 0.001 0.000 0.273 136 V C 1.443 177.541 176.094 0.007 0.000 1.179 136 V CA 1.119 63.412 62.300 -0.012 0.000 1.174 136 V CB -1.461 30.338 31.823 -0.041 0.000 0.794 136 V HN 0.811 nan 8.190 nan 0.000 0.527 137 G N 0.871 109.683 108.800 0.019 0.000 2.272 137 G HA2 -0.164 3.797 3.960 0.001 0.000 0.280 137 G HA3 -0.164 3.797 3.960 0.001 0.000 0.280 137 G C -0.008 174.914 174.900 0.037 0.000 1.067 137 G CA 0.372 45.490 45.100 0.030 0.000 0.902 137 G HN 1.129 nan 8.290 nan 0.000 0.500 138 V N -3.923 116.018 119.914 0.044 0.000 3.046 138 V HA 0.852 4.973 4.120 0.001 0.000 0.316 138 V C 0.732 176.887 176.094 0.102 0.000 1.104 138 V CA -1.997 60.339 62.300 0.060 0.000 1.006 138 V CB 1.407 33.257 31.823 0.045 0.000 1.058 138 V HN 0.413 nan 8.190 nan 0.000 0.440 139 R N 2.206 122.790 120.500 0.140 0.000 2.679 139 R HA 0.289 4.630 4.340 0.001 0.000 0.268 139 R C -1.886 174.575 176.300 0.269 0.000 1.044 139 R CA -0.815 55.428 56.100 0.240 0.000 1.105 139 R CB 0.273 30.773 30.300 0.335 0.000 0.989 139 R HN 0.685 nan 8.270 nan 0.000 0.447 140 P HA 0.014 nan 4.420 nan 0.000 0.244 140 P C -0.647 176.736 177.300 0.138 0.000 1.632 140 P CA 0.175 63.407 63.100 0.221 0.000 0.944 140 P CB 0.093 32.052 31.700 0.431 0.000 1.569 141 Y N 0.672 121.033 120.300 0.100 0.000 2.544 141 Y HA 0.063 4.614 4.550 0.001 0.000 0.356 141 Y C 1.900 177.848 175.900 0.080 0.000 1.173 141 Y CA 0.280 58.448 58.100 0.113 0.000 1.318 141 Y CB -0.775 37.771 38.460 0.143 0.000 1.207 141 Y HN 0.207 nan 8.280 nan 0.000 0.490 142 N N -1.034 117.741 118.700 0.125 0.000 2.129 142 N HA 0.082 4.823 4.740 0.001 0.000 0.222 142 N C 1.350 176.853 175.510 -0.012 0.000 1.303 142 N CA 0.740 53.833 53.050 0.072 0.000 0.897 142 N CB 0.487 38.995 38.487 0.034 0.000 1.093 142 N HN 0.249 nan 8.380 nan 0.000 0.501 143 A N 0.533 123.244 122.820 -0.183 0.000 2.115 143 A HA 0.323 4.644 4.320 0.001 0.000 0.211 143 A C 1.951 179.423 177.584 -0.187 0.000 1.169 143 A CA -0.042 51.757 52.037 -0.397 0.000 0.787 143 A CB -0.010 18.193 19.000 -1.327 0.000 0.858 143 A HN 0.185 nan 8.150 nan 0.000 0.474 144 I N -0.223 120.295 120.570 -0.086 0.000 2.277 144 I HA -0.165 4.006 4.170 0.001 0.000 0.243 144 I C 2.934 179.136 176.117 0.142 0.000 1.094 144 I CA 0.972 62.299 61.300 0.045 0.000 1.393 144 I CB -0.239 37.763 38.000 0.003 0.000 1.078 144 I HN 0.316 nan 8.210 nan 0.000 0.417 145 A N 0.576 123.493 122.820 0.162 0.000 1.940 145 A HA -0.281 4.040 4.320 0.001 0.000 0.219 145 A C 2.123 179.839 177.584 0.220 0.000 1.176 145 A CA 1.516 53.669 52.037 0.194 0.000 0.631 145 A CB -1.028 18.083 19.000 0.185 0.000 0.814 145 A HN 0.466 nan 8.150 nan 0.000 0.446 146 F N 1.641 121.620 119.950 0.049 0.000 2.771 146 F HA -0.063 4.465 4.527 0.002 0.000 0.299 146 F C 2.423 178.257 175.800 0.058 0.000 1.177 146 F CA 0.944 58.964 58.000 0.034 0.000 1.450 146 F CB -0.152 38.867 39.000 0.033 0.000 1.114 146 F HN 0.334 nan 8.300 nan 0.000 0.587 147 S N -0.153 115.634 115.700 0.144 0.000 2.406 147 S HA -0.114 4.357 4.470 0.001 0.000 0.228 147 S C 2.420 177.035 174.600 0.026 0.000 1.020 147 S CA 0.650 58.955 58.200 0.175 0.000 0.965 147 S CB -0.942 62.518 63.200 0.433 0.000 0.798 147 S HN 0.331 nan 8.310 nan 0.000 0.488 148 A N 3.329 126.205 122.820 0.095 0.000 1.884 148 A HA -0.032 4.289 4.320 0.001 0.000 0.219 148 A C 0.192 177.505 177.584 -0.451 0.000 1.197 148 A CA 1.928 53.831 52.037 -0.223 0.000 0.637 148 A CB -1.955 17.037 19.000 -0.015 0.000 0.827 148 A HN 0.553 nan 8.150 nan 0.000 0.450 149 P HA -0.076 nan 4.420 nan 0.000 0.221 149 P C 1.355 178.372 177.300 -0.473 0.000 1.150 149 P CA 0.587 63.392 63.100 -0.491 0.000 0.800 149 P CB -0.024 31.293 31.700 -0.638 0.000 0.787 150 I N -0.188 120.062 120.570 -0.532 0.000 2.179 150 I HA -0.227 3.944 4.170 0.001 0.000 0.242 150 I C 2.185 178.153 176.117 -0.248 0.000 1.088 150 I CA 1.755 62.873 61.300 -0.303 0.000 1.357 150 I CB -1.715 36.177 38.000 -0.180 0.000 1.051 150 I HN -0.065 nan 8.210 nan 0.000 0.409 151 A N 0.942 123.483 122.820 -0.466 0.000 1.873 151 A HA -0.185 4.136 4.320 0.001 0.000 0.218 151 A C 2.551 179.909 177.584 -0.377 0.000 1.193 151 A CA 2.327 53.994 52.037 -0.617 0.000 0.629 151 A CB -1.104 17.047 19.000 -1.414 0.000 0.826 151 A HN 0.237 nan 8.150 nan 0.000 0.447 152 V N -1.200 118.510 119.914 -0.340 0.000 2.219 152 V HA -0.287 3.834 4.120 0.001 0.000 0.248 152 V C 2.325 178.393 176.094 -0.042 0.000 1.053 152 V CA 2.414 64.612 62.300 -0.170 0.000 1.009 152 V CB -1.090 30.655 31.823 -0.129 0.000 0.636 152 V HN 0.645 nan 8.190 nan 0.000 0.445 153 F N 0.574 120.455 119.950 -0.115 0.000 2.171 153 F HA -0.158 4.369 4.527 0.001 0.000 0.300 153 F C 2.138 177.962 175.800 0.040 0.000 1.090 153 F CA 1.663 59.666 58.000 0.005 0.000 1.293 153 F CB -0.243 38.644 39.000 -0.188 0.000 1.013 153 F HN -0.042 nan 8.300 nan 0.000 0.486 154 V N 0.116 120.012 119.914 -0.030 0.000 2.809 154 V HA -0.211 3.910 4.120 0.001 0.000 0.256 154 V C 2.344 178.374 176.094 -0.107 0.000 1.080 154 V CA 1.752 64.003 62.300 -0.081 0.000 1.102 154 V CB -0.817 31.002 31.823 -0.007 0.000 0.705 154 V HN 0.592 nan 8.190 nan 0.000 0.475 155 S N -1.487 114.147 115.700 -0.110 0.000 2.475 155 S HA 0.026 4.497 4.470 0.001 0.000 0.224 155 S C 1.762 176.318 174.600 -0.072 0.000 1.042 155 S CA 0.755 58.910 58.200 -0.075 0.000 0.935 155 S CB 0.346 63.495 63.200 -0.085 0.000 0.801 155 S HN 0.256 nan 8.310 nan 0.000 0.509 156 V N 0.540 120.369 119.914 -0.141 0.000 2.591 156 V HA 0.165 4.286 4.120 0.001 0.000 0.249 156 V C 1.568 177.421 176.094 -0.402 0.000 1.053 156 V CA 1.340 63.472 62.300 -0.281 0.000 1.068 156 V CB -0.787 30.800 31.823 -0.393 0.000 0.689 156 V HN 0.494 nan 8.190 nan 0.000 0.462 157 F N -1.560 118.150 119.950 -0.399 0.000 2.721 157 F HA 0.355 4.883 4.527 0.001 0.000 0.301 157 F C 1.495 177.252 175.800 -0.072 0.000 1.096 157 F CA 0.469 58.260 58.000 -0.348 0.000 1.308 157 F CB 0.235 38.719 39.000 -0.859 0.000 1.086 157 F HN -0.002 nan 8.300 nan 0.000 0.587 158 L N -1.551 119.711 121.223 0.064 0.000 2.691 158 L HA 0.166 4.507 4.340 0.001 0.000 0.185 158 L C 1.986 178.927 176.870 0.118 0.000 1.081 158 L CA 0.256 55.214 54.840 0.197 0.000 0.865 158 L CB -0.167 41.937 42.059 0.074 0.000 1.370 158 L HN -0.115 nan 8.230 nan 0.000 0.488 159 I N -0.307 120.288 120.570 0.042 0.000 2.113 159 I HA -0.339 3.832 4.170 0.001 0.000 0.238 159 I C 2.555 178.676 176.117 0.006 0.000 1.070 159 I CA 1.742 63.046 61.300 0.007 0.000 1.332 159 I CB -0.419 37.586 38.000 0.008 0.000 1.044 159 I HN 0.233 nan 8.210 nan 0.000 0.402 160 Y N 2.647 122.906 120.300 -0.070 0.000 1.977 160 Y HA -0.268 4.282 4.550 0.001 0.000 0.264 160 Y C -0.467 175.382 175.900 -0.085 0.000 1.167 160 Y CA 2.294 60.359 58.100 -0.059 0.000 1.102 160 Y CB -2.064 36.399 38.460 0.005 0.000 0.948 160 Y HN 0.067 nan 8.280 nan 0.000 0.489 161 P HA -0.215 nan 4.420 nan 0.000 0.216 161 P C 1.914 178.826 177.300 -0.646 0.000 1.153 161 P CA 2.239 65.131 63.100 -0.346 0.000 0.858 161 P CB -0.229 31.403 31.700 -0.113 0.000 0.789 162 L N -1.790 119.033 121.223 -0.667 0.000 2.349 162 L HA -0.103 4.237 4.340 0.001 0.000 0.220 162 L C 2.348 178.918 176.870 -0.499 0.000 1.130 162 L CA 1.503 55.827 54.840 -0.861 0.000 0.791 162 L CB -1.145 40.639 42.059 -0.458 0.000 0.918 162 L HN 0.126 nan 8.230 nan 0.000 0.444 163 G N -1.610 106.990 108.800 -0.333 0.000 2.603 163 G HA2 -0.033 3.928 3.960 0.001 0.000 0.214 163 G HA3 -0.033 3.928 3.960 0.001 0.000 0.214 163 G C 0.950 175.745 174.900 -0.174 0.000 1.140 163 G CA -0.083 44.897 45.100 -0.201 0.000 0.800 163 G HN 0.225 nan 8.290 nan 0.000 0.533 164 Q N 0.006 119.666 119.800 -0.233 0.000 2.582 164 Q HA 0.402 4.743 4.340 0.001 0.000 0.173 164 Q C 2.398 178.424 176.000 0.044 0.000 1.068 164 Q CA 0.506 56.220 55.803 -0.147 0.000 0.917 164 Q CB 0.772 29.354 28.738 -0.259 0.000 2.945 164 Q HN 0.211 nan 8.270 nan 0.000 0.448 165 S N -1.533 114.204 115.700 0.062 0.000 2.377 165 S HA 0.035 4.506 4.470 0.001 0.000 0.223 165 S C 0.789 175.259 174.600 -0.217 0.000 1.030 165 S CA 0.772 58.955 58.200 -0.029 0.000 0.970 165 S CB -0.146 63.079 63.200 0.043 0.000 0.830 165 S HN 0.557 nan 8.310 nan 0.000 0.473 166 S N -1.466 114.224 115.700 -0.017 0.000 2.929 166 S HA 0.481 4.952 4.470 0.001 0.000 0.311 166 S C -0.543 174.019 174.600 -0.062 0.000 1.213 166 S CA -0.770 57.338 58.200 -0.154 0.000 0.908 166 S CB -0.555 62.497 63.200 -0.246 0.000 1.287 166 S HN 0.362 nan 8.310 nan 0.000 0.594 167 W N 0.023 121.304 121.300 -0.032 0.000 2.658 167 W HA 0.276 4.937 4.660 0.002 0.000 0.263 167 W C 1.853 178.095 176.519 -0.462 0.000 1.274 167 W CA -0.282 56.891 57.345 -0.288 0.000 1.343 167 W CB -0.255 28.942 29.460 -0.438 0.000 1.106 167 W HN 0.725 nan 8.180 nan 0.000 0.615 168 F N -0.220 119.491 119.950 -0.398 0.000 2.271 168 F HA -0.257 4.271 4.527 0.001 0.000 0.302 168 F C 1.019 176.404 175.800 -0.692 0.000 1.063 168 F CA 1.399 59.021 58.000 -0.629 0.000 1.362 168 F CB -0.224 38.228 39.000 -0.915 0.000 1.060 168 F HN -0.191 nan 8.300 nan 0.000 0.521 169 F N 0.111 120.028 119.950 -0.054 0.000 2.639 169 F HA 0.423 4.951 4.527 0.002 0.000 0.300 169 F C 0.961 176.801 175.800 0.067 0.000 1.109 169 F CA -0.119 57.831 58.000 -0.084 0.000 1.335 169 F CB -0.962 37.964 39.000 -0.124 0.000 1.014 169 F HN -0.046 nan 8.300 nan 0.000 0.537 170 A N 0.187 123.044 122.820 0.062 0.000 2.264 170 A HA 0.658 4.979 4.320 0.001 0.000 0.304 170 A C -2.310 175.200 177.584 -0.123 0.000 1.100 170 A CA -1.656 50.435 52.037 0.090 0.000 0.839 170 A CB 0.107 19.143 19.000 0.061 0.000 1.121 170 A HN -0.053 nan 8.150 nan 0.000 0.496 171 P HA 0.113 nan 4.420 nan 0.000 0.270 171 P C 0.268 177.380 177.300 -0.313 0.000 1.227 171 P CA 0.237 62.857 63.100 -0.800 0.000 0.788 171 P CB 0.586 31.351 31.700 -1.559 0.000 0.926 172 S N -0.230 115.347 115.700 -0.204 0.000 2.578 172 S HA 0.298 4.769 4.470 0.001 0.000 0.231 172 S C -0.562 174.110 174.600 0.121 0.000 0.994 172 S CA -0.214 57.976 58.200 -0.017 0.000 0.956 172 S CB -0.701 62.466 63.200 -0.055 0.000 0.870 172 S HN 0.388 nan 8.310 nan 0.000 0.494 173 F N 0.467 120.538 119.950 0.202 0.000 2.535 173 F HA 0.020 4.548 4.527 0.001 0.000 0.386 173 F C 0.548 176.466 175.800 0.196 0.000 1.115 173 F CA 0.537 58.608 58.000 0.118 0.000 1.261 173 F CB -1.566 37.528 39.000 0.156 0.000 1.785 173 F HN 0.239 nan 8.300 nan 0.000 0.793 174 G N -0.803 108.101 108.800 0.174 0.000 2.616 174 G HA2 0.507 4.468 3.960 0.001 0.000 0.294 174 G HA3 0.507 4.468 3.960 0.001 0.000 0.294 174 G C -0.143 174.682 174.900 -0.125 0.000 1.489 174 G CA -0.290 44.872 45.100 0.103 0.000 0.836 174 G HN 0.202 nan 8.290 nan 0.000 0.527 175 V N 1.214 120.988 119.914 -0.233 0.000 2.229 175 V HA -0.051 4.070 4.120 0.001 0.000 0.243 175 V C 3.163 178.778 176.094 -0.798 0.000 1.042 175 V CA 3.139 65.149 62.300 -0.484 0.000 1.000 175 V CB -0.852 30.698 31.823 -0.455 0.000 0.637 175 V HN 1.009 nan 8.190 nan 0.000 0.446 176 A N -0.139 122.426 122.820 -0.424 0.000 1.929 176 A HA 0.022 4.342 4.320 0.001 0.000 0.216 176 A C 2.295 179.804 177.584 -0.124 0.000 1.176 176 A CA 1.529 53.451 52.037 -0.191 0.000 0.628 176 A CB -0.813 18.241 19.000 0.091 0.000 0.816 176 A HN 0.615 nan 8.150 nan 0.000 0.444 177 A N -1.251 121.504 122.820 -0.109 0.000 2.285 177 A HA -0.002 4.319 4.320 0.001 0.000 0.214 177 A C 1.762 179.311 177.584 -0.058 0.000 1.188 177 A CA 1.644 53.651 52.037 -0.049 0.000 0.707 177 A CB -0.441 18.532 19.000 -0.044 0.000 0.771 177 A HN 0.449 nan 8.150 nan 0.000 0.488 178 I N -2.855 117.618 120.570 -0.162 0.000 3.194 178 I HA 0.150 4.321 4.170 0.001 0.000 0.271 178 I C 1.481 177.646 176.117 0.080 0.000 1.150 178 I CA 0.344 61.574 61.300 -0.117 0.000 1.440 178 I CB -0.220 37.624 38.000 -0.260 0.000 1.276 178 I HN 0.253 nan 8.210 nan 0.000 0.457 179 F N 1.168 121.172 119.950 0.089 0.000 2.236 179 F HA -0.205 4.322 4.527 0.001 0.000 0.302 179 F C 2.553 178.436 175.800 0.139 0.000 1.073 179 F CA 1.106 59.167 58.000 0.102 0.000 1.336 179 F CB -1.096 37.951 39.000 0.078 0.000 1.040 179 F HN 0.071 nan 8.300 nan 0.000 0.507 180 R N 0.266 120.950 120.500 0.308 0.000 2.073 180 R HA -0.178 4.163 4.340 0.001 0.000 0.229 180 R C 2.237 178.716 176.300 0.299 0.000 1.120 180 R CA 1.300 57.563 56.100 0.271 0.000 0.967 180 R CB -1.301 29.124 30.300 0.209 0.000 0.862 180 R HN 0.312 nan 8.270 nan 0.000 0.436 181 F N 1.493 121.504 119.950 0.102 0.000 2.269 181 F HA -0.099 4.428 4.527 0.001 0.000 0.301 181 F C 1.957 177.830 175.800 0.122 0.000 1.082 181 F CA 1.092 59.126 58.000 0.057 0.000 1.360 181 F CB 0.009 38.919 39.000 -0.150 0.000 1.041 181 F HN -0.040 nan 8.300 nan 0.000 0.512 182 L N -0.397 120.997 121.223 0.285 0.000 1.988 182 L HA -0.235 4.105 4.340 0.001 0.000 0.207 182 L C 2.449 179.476 176.870 0.261 0.000 1.071 182 L CA 1.274 56.257 54.840 0.238 0.000 0.744 182 L CB -1.016 41.203 42.059 0.265 0.000 0.893 182 L HN 0.128 nan 8.230 nan 0.000 0.433 183 L N -1.057 120.321 121.223 0.259 0.000 2.042 183 L HA -0.261 4.080 4.340 0.001 0.000 0.210 183 L C 2.668 179.705 176.870 0.279 0.000 1.076 183 L CA 1.382 56.361 54.840 0.232 0.000 0.749 183 L CB -0.803 41.379 42.059 0.205 0.000 0.893 183 L HN 0.189 nan 8.230 nan 0.000 0.432 184 F N 0.698 120.755 119.950 0.178 0.000 2.091 184 F HA -0.287 4.241 4.527 0.001 0.000 0.299 184 F C 2.261 178.180 175.800 0.198 0.000 1.103 184 F CA 1.526 59.621 58.000 0.158 0.000 1.228 184 F CB -0.358 38.640 39.000 -0.004 0.000 0.984 184 F HN -0.149 nan 8.300 nan 0.000 0.477 185 F N 0.710 120.765 119.950 0.176 0.000 2.102 185 F HA -0.219 4.309 4.527 0.001 0.000 0.298 185 F C 2.690 178.576 175.800 0.143 0.000 1.105 185 F CA 1.895 59.986 58.000 0.153 0.000 1.239 185 F CB -1.275 37.682 39.000 -0.071 0.000 0.991 185 F HN 0.081 nan 8.300 nan 0.000 0.474 186 Q N 0.452 120.433 119.800 0.301 0.000 2.135 186 Q HA -0.090 4.251 4.340 0.001 0.000 0.204 186 Q C 2.305 178.362 176.000 0.095 0.000 0.981 186 Q CA 2.060 57.976 55.803 0.188 0.000 0.856 186 Q CB -1.075 27.746 28.738 0.138 0.000 0.902 186 Q HN 0.345 nan 8.270 nan 0.000 0.425 187 G N -1.737 107.102 108.800 0.065 0.000 2.408 187 G HA2 -0.107 3.854 3.960 0.001 0.000 0.215 187 G HA3 -0.107 3.854 3.960 0.001 0.000 0.215 187 G C 0.969 175.736 174.900 -0.223 0.000 1.156 187 G CA 0.513 45.580 45.100 -0.054 0.000 0.793 187 G HN 0.414 nan 8.290 nan 0.000 0.535 188 F N -1.108 118.531 119.950 -0.519 0.000 2.602 188 F HA 0.291 4.819 4.527 0.001 0.000 0.284 188 F C 2.450 177.915 175.800 -0.559 0.000 1.111 188 F CA 0.167 57.757 58.000 -0.683 0.000 1.405 188 F CB 0.427 38.705 39.000 -1.202 0.000 1.121 188 F HN 0.078 nan 8.300 nan 0.000 0.603 189 H N -1.083 117.965 119.070 -0.037 0.000 2.654 189 H HA 0.128 4.685 4.556 0.001 0.000 0.264 189 H C 0.393 175.837 175.328 0.193 0.000 0.954 189 H CA 0.557 56.596 56.048 -0.015 0.000 1.199 189 H CB -0.036 29.524 29.762 -0.337 0.000 1.446 189 H HN 0.061 nan 8.280 nan 0.000 0.516 190 N N 0.201 119.059 118.700 0.264 0.000 2.738 190 N HA -0.217 4.524 4.740 0.001 0.000 0.249 190 N C 0.799 176.454 175.510 0.242 0.000 1.047 190 N CA 0.567 53.698 53.050 0.135 0.000 0.707 190 N CB -1.800 36.592 38.487 -0.158 0.000 0.937 190 N HN 0.612 nan 8.380 nan 0.000 0.545 191 W N 0.116 121.456 121.300 0.067 0.000 2.301 191 W HA -0.334 4.326 4.660 0.001 0.000 0.325 191 W C 2.206 178.684 176.519 -0.069 0.000 1.250 191 W CA 2.124 59.489 57.345 0.032 0.000 1.261 191 W CB -0.674 28.821 29.460 0.059 0.000 1.157 191 W HN 0.511 nan 8.180 nan 0.000 0.473 192 T N -0.287 114.233 114.554 -0.056 0.000 2.882 192 T HA -0.292 4.059 4.350 0.001 0.000 0.268 192 T C 1.304 175.961 174.700 -0.070 0.000 1.104 192 T CA 1.540 63.534 62.100 -0.176 0.000 1.118 192 T CB -0.699 68.126 68.868 -0.072 0.000 0.831 192 T HN 0.189 nan 8.240 nan 0.000 0.529 193 L N 0.799 122.014 121.223 -0.014 0.000 2.628 193 L HA 0.444 4.784 4.340 0.001 0.000 0.229 193 L C 0.299 177.175 176.870 0.010 0.000 1.137 193 L CA -0.138 54.698 54.840 -0.006 0.000 0.909 193 L CB -0.205 41.821 42.059 -0.054 0.000 1.137 193 L HN 0.159 nan 8.230 nan 0.000 0.470 194 N N 0.361 119.074 118.700 0.022 0.000 2.434 194 N HA 0.189 4.930 4.740 0.001 0.000 0.272 194 N C -1.801 173.693 175.510 -0.028 0.000 1.040 194 N CA -1.811 51.290 53.050 0.086 0.000 0.956 194 N CB 1.682 40.353 38.487 0.307 0.000 1.108 194 N HN -0.009 nan 8.380 nan 0.000 0.481 195 P HA -0.132 nan 4.420 nan 0.000 0.216 195 P C 1.156 178.304 177.300 -0.253 0.000 1.150 195 P CA 1.285 64.269 63.100 -0.194 0.000 0.837 195 P CB 0.058 31.578 31.700 -0.301 0.000 0.786 196 F N -0.457 119.505 119.950 0.020 0.000 2.186 196 F HA -0.126 4.401 4.527 0.001 0.000 0.299 196 F C 2.930 178.657 175.800 -0.121 0.000 1.090 196 F CA 1.224 59.237 58.000 0.022 0.000 1.307 196 F CB -1.598 37.498 39.000 0.160 0.000 1.019 196 F HN 0.096 nan 8.300 nan 0.000 0.489 197 H N 0.126 118.980 119.070 -0.359 0.000 2.389 197 H HA -0.123 4.433 4.556 0.001 0.000 0.299 197 H C 2.156 177.262 175.328 -0.370 0.000 1.081 197 H CA 1.676 57.306 56.048 -0.695 0.000 1.345 197 H CB -0.164 28.548 29.762 -1.751 0.000 1.393 197 H HN 0.230 nan 8.280 nan 0.000 0.520 198 M N -0.048 119.421 119.600 -0.218 0.000 2.082 198 M HA -0.242 4.239 4.480 0.001 0.000 0.258 198 M C 2.715 178.903 176.300 -0.188 0.000 1.069 198 M CA 1.842 57.038 55.300 -0.172 0.000 1.102 198 M CB -0.222 32.317 32.600 -0.100 0.000 1.336 198 M HN 0.282 nan 8.290 nan 0.000 0.404 199 M N -0.431 119.083 119.600 -0.144 0.000 2.086 199 M HA -0.118 4.363 4.480 0.001 0.000 0.261 199 M C 2.386 178.600 176.300 -0.144 0.000 1.067 199 M CA 1.772 57.009 55.300 -0.105 0.000 1.116 199 M CB -1.104 31.474 32.600 -0.037 0.000 1.348 199 M HN 0.499 nan 8.290 nan 0.000 0.407 200 G N 0.404 109.096 108.800 -0.180 0.000 2.574 200 G HA2 -0.248 3.713 3.960 0.001 0.000 0.220 200 G HA3 -0.248 3.713 3.960 0.001 0.000 0.220 200 G C 1.440 176.178 174.900 -0.269 0.000 1.173 200 G CA 1.540 46.506 45.100 -0.222 0.000 0.772 200 G HN 0.333 nan 8.290 nan 0.000 0.585 201 V N 1.716 121.400 119.914 -0.383 0.000 2.233 201 V HA -0.157 3.964 4.120 0.001 0.000 0.247 201 V C 3.376 179.368 176.094 -0.170 0.000 1.050 201 V CA 2.238 64.372 62.300 -0.277 0.000 1.010 201 V CB -1.200 30.463 31.823 -0.267 0.000 0.637 201 V HN 0.533 nan 8.190 nan 0.000 0.444 202 A N 0.195 122.926 122.820 -0.149 0.000 2.042 202 A HA -0.189 4.132 4.320 0.001 0.000 0.222 202 A C 2.264 179.780 177.584 -0.114 0.000 1.167 202 A CA 2.266 54.240 52.037 -0.106 0.000 0.649 202 A CB -1.002 17.946 19.000 -0.086 0.000 0.809 202 A HN 0.606 nan 8.150 nan 0.000 0.457 203 G N -1.464 107.253 108.800 -0.138 0.000 2.486 203 G HA2 0.101 4.062 3.960 0.001 0.000 0.210 203 G HA3 0.101 4.062 3.960 0.001 0.000 0.210 203 G C 1.442 176.255 174.900 -0.145 0.000 1.168 203 G CA 0.839 45.844 45.100 -0.158 0.000 0.820 203 G HN 0.263 nan 8.290 nan 0.000 0.544 204 V N 0.749 120.585 119.914 -0.131 0.000 2.343 204 V HA -0.092 4.029 4.120 0.001 0.000 0.247 204 V C 2.729 178.768 176.094 -0.092 0.000 1.051 204 V CA 1.349 63.585 62.300 -0.107 0.000 1.036 204 V CB -0.301 31.464 31.823 -0.096 0.000 0.654 204 V HN 0.262 nan 8.190 nan 0.000 0.451 205 L N 0.955 122.123 121.223 -0.091 0.000 2.093 205 L HA 0.008 4.349 4.340 0.001 0.000 0.208 205 L C 2.278 179.106 176.870 -0.070 0.000 1.085 205 L CA 2.308 57.106 54.840 -0.070 0.000 0.755 205 L CB -1.180 40.839 42.059 -0.066 0.000 0.904 205 L HN 0.317 nan 8.230 nan 0.000 0.435 206 G N -2.113 106.636 108.800 -0.085 0.000 2.683 206 G HA2 -0.009 3.952 3.960 0.001 0.000 0.213 206 G HA3 -0.009 3.952 3.960 0.001 0.000 0.213 206 G C 1.457 176.292 174.900 -0.108 0.000 1.142 206 G CA 0.413 45.463 45.100 -0.083 0.000 0.793 206 G HN 0.527 nan 8.290 nan 0.000 0.534 207 G N 0.866 109.592 108.800 -0.124 0.000 2.464 207 G HA2 0.173 4.134 3.960 0.001 0.000 0.217 207 G HA3 0.173 4.134 3.960 0.001 0.000 0.217 207 G C 1.856 176.698 174.900 -0.097 0.000 1.138 207 G CA 1.251 46.269 45.100 -0.137 0.000 0.793 207 G HN 0.493 nan 8.290 nan 0.000 0.539 208 A N 0.662 123.436 122.820 -0.077 0.000 1.897 208 A HA 0.156 4.477 4.320 0.001 0.000 0.215 208 A C 2.302 179.855 177.584 -0.053 0.000 1.181 208 A CA 1.275 53.279 52.037 -0.055 0.000 0.620 208 A CB -0.422 18.552 19.000 -0.044 0.000 0.821 208 A HN 0.399 nan 8.150 nan 0.000 0.443 209 L N -0.359 120.829 121.223 -0.058 0.000 2.046 209 L HA -0.144 4.197 4.340 0.001 0.000 0.208 209 L C 2.325 179.156 176.870 -0.067 0.000 1.077 209 L CA 1.385 56.189 54.840 -0.059 0.000 0.747 209 L CB -0.203 41.819 42.059 -0.063 0.000 0.896 209 L HN 0.408 nan 8.230 nan 0.000 0.432 210 L N -1.017 120.165 121.223 -0.069 0.000 2.027 210 L HA -0.266 4.075 4.340 0.001 0.000 0.206 210 L C 2.695 179.534 176.870 -0.052 0.000 1.074 210 L CA 1.378 56.180 54.840 -0.063 0.000 0.745 210 L CB -0.785 41.225 42.059 -0.082 0.000 0.898 210 L HN 0.474 nan 8.230 nan 0.000 0.433 211 C N -0.130 119.135 119.300 -0.057 0.000 2.460 211 C HA 0.084 4.545 4.460 0.001 0.000 0.291 211 C C 2.203 177.177 174.990 -0.026 0.000 1.493 211 C CA 0.714 59.710 59.018 -0.037 0.000 1.748 211 C CB -1.155 26.559 27.740 -0.043 0.000 1.656 211 C HN 0.525 nan 8.230 nan 0.000 0.576 212 A N -1.058 121.745 122.820 -0.028 0.000 2.140 212 A HA 0.295 4.616 4.320 0.001 0.000 0.199 212 A C 1.724 179.297 177.584 -0.020 0.000 1.416 212 A CA 0.323 52.344 52.037 -0.025 0.000 1.018 212 A CB -0.495 18.492 19.000 -0.021 0.000 1.117 212 A HN 0.497 nan 8.150 nan 0.000 0.480 213 I N -0.861 119.692 120.570 -0.029 0.000 2.480 213 I HA -0.088 4.083 4.170 0.001 0.000 0.251 213 I C 2.271 178.394 176.117 0.010 0.000 1.124 213 I CA 1.559 62.840 61.300 -0.032 0.000 1.444 213 I CB 0.001 37.901 38.000 -0.166 0.000 1.098 213 I HN 0.556 nan 8.210 nan 0.000 0.428 214 H N 0.663 119.659 119.070 -0.124 0.000 2.357 214 H HA -0.046 4.511 4.556 0.002 0.000 0.301 214 H C 2.048 177.281 175.328 -0.158 0.000 1.082 214 H CA 1.847 57.801 56.048 -0.158 0.000 1.342 214 H CB -0.639 28.983 29.762 -0.234 0.000 1.389 214 H HN 0.312 nan 8.280 nan 0.000 0.511 215 G N -0.151 108.527 108.800 -0.203 0.000 2.442 215 G HA2 -0.253 3.708 3.960 0.001 0.000 0.219 215 G HA3 -0.253 3.708 3.960 0.001 0.000 0.219 215 G C 1.863 176.626 174.900 -0.228 0.000 1.141 215 G CA 1.010 45.951 45.100 -0.265 0.000 0.763 215 G HN 0.617 nan 8.290 nan 0.000 0.554 216 A N -0.056 122.691 122.820 -0.122 0.000 1.930 216 A HA 0.101 4.422 4.320 0.001 0.000 0.215 216 A C 2.508 180.027 177.584 -0.108 0.000 1.176 216 A CA 2.178 54.164 52.037 -0.084 0.000 0.632 216 A CB -0.717 18.284 19.000 0.001 0.000 0.819 216 A HN 0.264 nan 8.150 nan 0.000 0.445 217 T N -0.329 114.197 114.554 -0.046 0.000 2.708 217 T HA -0.134 4.217 4.350 0.001 0.000 0.266 217 T C 1.885 176.437 174.700 -0.245 0.000 1.037 217 T CA 1.602 63.693 62.100 -0.016 0.000 1.146 217 T CB -0.433 68.588 68.868 0.254 0.000 0.865 217 T HN 0.114 nan 8.240 nan 0.000 0.435 218 V N 1.631 121.260 119.914 -0.474 0.000 2.233 218 V HA -0.157 3.964 4.120 0.001 0.000 0.247 218 V C 2.673 178.506 176.094 -0.436 0.000 1.050 218 V CA 1.732 63.586 62.300 -0.743 0.000 1.010 218 V CB -0.457 30.796 31.823 -0.950 0.000 0.637 218 V HN 0.409 nan 8.190 nan 0.000 0.444 219 E N 0.222 120.217 120.200 -0.342 0.000 2.209 219 E HA -0.133 4.218 4.350 0.001 0.000 0.196 219 E C 1.366 177.842 176.600 -0.205 0.000 0.993 219 E CA 0.825 57.069 56.400 -0.260 0.000 0.819 219 E CB -0.375 29.195 29.700 -0.218 0.000 0.745 219 E HN 0.603 nan 8.360 nan 0.000 0.477 220 N N -0.034 118.541 118.700 -0.208 0.000 2.321 220 N HA 0.071 4.812 4.740 0.001 0.000 0.242 220 N C -0.086 175.292 175.510 -0.219 0.000 1.141 220 N CA 0.166 53.096 53.050 -0.200 0.000 0.864 220 N CB 1.170 39.521 38.487 -0.227 0.000 1.100 220 N HN -0.049 nan 8.380 nan 0.000 0.510 221 T N -0.406 114.034 114.554 -0.190 0.000 3.192 221 T HA 0.265 4.616 4.350 0.001 0.000 0.295 221 T C 0.619 175.207 174.700 -0.186 0.000 0.947 221 T CA -0.272 61.726 62.100 -0.170 0.000 0.916 221 T CB 1.075 69.886 68.868 -0.095 0.000 1.169 221 T HN 0.031 nan 8.240 nan 0.000 0.540 222 L N 2.229 123.367 121.223 -0.142 0.000 2.490 222 L HA 0.314 4.655 4.340 0.001 0.000 0.274 222 L C 0.140 176.963 176.870 -0.078 0.000 1.201 222 L CA -0.195 54.583 54.840 -0.103 0.000 0.869 222 L CB 0.181 42.204 42.059 -0.060 0.000 1.123 222 L HN 0.127 nan 8.230 nan 0.000 0.484 223 F N 0.952 120.930 119.950 0.046 0.000 2.399 223 F HA 0.187 4.715 4.527 0.001 0.000 0.313 223 F C 0.715 176.525 175.800 0.017 0.000 1.202 223 F CA -0.260 57.754 58.000 0.024 0.000 1.192 223 F CB 0.351 39.363 39.000 0.020 0.000 1.256 223 F HN 0.427 nan 8.300 nan 0.000 0.558 224 Q N 1.083 121.022 119.800 0.231 0.000 2.274 224 Q HA 0.221 4.562 4.340 0.001 0.000 0.256 224 Q C -1.157 174.904 176.000 0.100 0.000 0.927 224 Q CA -0.312 55.563 55.803 0.121 0.000 0.939 224 Q CB 0.700 29.486 28.738 0.080 0.000 1.201 224 Q HN 0.603 nan 8.270 nan 0.000 0.426 225 D N 3.425 123.875 120.400 0.084 0.000 2.636 225 D HA 0.265 4.906 4.640 0.001 0.000 0.270 225 D C -0.315 176.010 176.300 0.042 0.000 1.430 225 D CA 0.170 54.203 54.000 0.055 0.000 0.796 225 D CB 1.189 42.028 40.800 0.065 0.000 1.117 225 D HN 0.641 nan 8.370 nan 0.000 0.480 226 G N -0.339 108.488 108.800 0.045 0.000 2.788 226 G HA2 0.365 4.326 3.960 0.001 0.000 0.293 226 G HA3 0.365 4.326 3.960 0.001 0.000 0.293 226 G C 0.176 175.097 174.900 0.036 0.000 1.392 226 G CA -0.182 44.943 45.100 0.041 0.000 0.810 226 G HN -0.241 nan 8.290 nan 0.000 0.508 227 E N -0.655 119.565 120.200 0.034 0.000 2.332 227 E HA 0.184 4.535 4.350 0.001 0.000 0.202 227 E C 1.681 178.300 176.600 0.031 0.000 0.877 227 E CA 0.581 56.998 56.400 0.028 0.000 0.979 227 E CB 0.358 30.071 29.700 0.022 0.000 0.969 227 E HN 0.540 nan 8.360 nan 0.000 0.495 228 G N 0.143 108.965 108.800 0.037 0.000 2.525 228 G HA2 0.284 4.244 3.960 0.001 0.000 0.276 228 G HA3 0.284 4.244 3.960 0.001 0.000 0.276 228 G C 0.837 175.764 174.900 0.046 0.000 1.388 228 G CA 0.425 45.549 45.100 0.040 0.000 1.050 228 G HN 0.213 nan 8.290 nan 0.000 0.520 229 A N -0.847 122.003 122.820 0.050 0.000 1.942 229 A HA 0.271 4.592 4.320 0.001 0.000 0.209 229 A C 1.887 179.521 177.584 0.084 0.000 1.214 229 A CA 1.273 53.343 52.037 0.054 0.000 0.686 229 A CB -0.655 18.373 19.000 0.046 0.000 0.871 229 A HN 1.279 nan 8.150 nan 0.000 0.460 230 S N 1.728 117.492 115.700 0.107 0.000 3.355 230 S HA 0.147 4.618 4.470 0.001 0.000 0.293 230 S C 0.812 175.536 174.600 0.208 0.000 1.197 230 S CA 0.494 58.807 58.200 0.189 0.000 1.117 230 S CB -0.788 62.501 63.200 0.149 0.000 1.587 230 S HN 0.630 nan 8.310 nan 0.000 0.536 231 T N -0.357 114.287 114.554 0.149 0.000 3.308 231 T HA 0.076 4.427 4.350 0.001 0.000 0.255 231 T C 0.777 175.497 174.700 0.035 0.000 1.162 231 T CA 0.011 62.149 62.100 0.064 0.000 1.031 231 T CB -0.893 67.965 68.868 -0.016 0.000 0.973 231 T HN 0.484 nan 8.240 nan 0.000 0.544 232 F N 1.808 121.786 119.950 0.046 0.000 2.186 232 F HA 0.195 4.723 4.527 0.001 0.000 0.299 232 F C 2.678 178.537 175.800 0.098 0.000 1.090 232 F CA 0.674 58.707 58.000 0.055 0.000 1.307 232 F CB -0.233 38.785 39.000 0.029 0.000 1.019 232 F HN 0.156 nan 8.300 nan 0.000 0.489 233 R N -0.034 120.618 120.500 0.253 0.000 2.115 233 R HA -0.034 4.307 4.340 0.001 0.000 0.230 233 R C 2.342 178.730 176.300 0.146 0.000 1.111 233 R CA 0.939 57.147 56.100 0.179 0.000 0.976 233 R CB -0.794 29.583 30.300 0.129 0.000 0.870 233 R HN 0.222 nan 8.270 nan 0.000 0.445 234 A N 1.269 124.165 122.820 0.127 0.000 2.194 234 A HA -0.178 4.143 4.320 0.001 0.000 0.220 234 A C 0.714 178.368 177.584 0.117 0.000 1.162 234 A CA 0.701 52.797 52.037 0.099 0.000 0.674 234 A CB -0.587 18.466 19.000 0.088 0.000 0.789 234 A HN 0.314 nan 8.150 nan 0.000 0.470 235 F N 1.831 121.800 119.950 0.031 0.000 2.390 235 F HA 0.281 4.809 4.527 0.001 0.000 0.361 235 F C -0.111 175.711 175.800 0.037 0.000 1.124 235 F CA -1.242 56.777 58.000 0.032 0.000 1.149 235 F CB 0.359 39.372 39.000 0.022 0.000 1.160 235 F HN 0.068 nan 8.300 nan 0.000 0.501 236 N N 9.101 127.393 118.700 -0.679 0.000 2.420 236 N HA 0.078 4.819 4.740 0.001 0.000 0.262 236 N C -1.686 173.328 175.510 -0.826 0.000 1.144 236 N CA -0.923 51.822 53.050 -0.507 0.000 0.952 236 N CB 1.096 39.381 38.487 -0.336 0.000 1.081 236 N HN 0.481 nan 8.380 nan 0.000 0.480 237 P HA -0.104 nan 4.420 nan 0.000 0.226 237 P C 0.166 177.434 177.300 -0.054 0.000 1.146 237 P CA 0.942 64.061 63.100 0.032 0.000 0.773 237 P CB 0.153 31.931 31.700 0.130 0.000 0.772 238 T N -0.302 114.155 114.554 -0.162 0.000 2.899 238 T HA 0.424 4.775 4.350 0.001 0.000 0.284 238 T C 0.887 175.501 174.700 -0.143 0.000 1.004 238 T CA -0.332 61.703 62.100 -0.107 0.000 1.043 238 T CB 0.564 69.378 68.868 -0.090 0.000 1.013 238 T HN 0.221 nan 8.240 nan 0.000 0.518 239 Q N 0.332 120.090 119.800 -0.069 0.000 3.261 239 Q HA 0.481 4.821 4.340 0.001 0.000 0.201 239 Q C 0.770 176.726 176.000 -0.074 0.000 1.184 239 Q CA 0.378 56.151 55.803 -0.050 0.000 1.233 239 Q CB -0.935 27.790 28.738 -0.022 0.000 1.393 239 Q HN 2.171 nan 8.270 nan 0.000 0.695 240 A N -2.077 120.719 122.820 -0.040 0.000 5.692 240 A HA 0.242 4.563 4.320 0.001 0.000 0.254 240 A C -0.374 177.199 177.584 -0.018 0.000 2.453 240 A CA 0.255 52.268 52.037 -0.039 0.000 0.662 240 A CB -1.550 17.412 19.000 -0.065 0.000 1.176 240 A HN 1.775 nan 8.150 nan 0.000 0.339 241 E N 1.552 121.739 120.200 -0.022 0.000 2.565 241 E HA 0.295 4.646 4.350 0.001 0.000 0.268 241 E C 0.680 177.313 176.600 0.055 0.000 1.000 241 E CA 0.855 57.256 56.400 0.002 0.000 0.964 241 E CB 0.012 29.693 29.700 -0.032 0.000 0.955 241 E HN 0.758 nan 8.360 nan 0.000 0.459 242 E N 0.769 121.009 120.200 0.067 0.000 2.436 242 E HA -0.057 4.294 4.350 0.001 0.000 0.262 242 E C 0.362 177.068 176.600 0.178 0.000 1.063 242 E CA 0.211 56.639 56.400 0.047 0.000 0.944 242 E CB 0.612 30.236 29.700 -0.126 0.000 0.950 242 E HN 0.537 nan 8.360 nan 0.000 0.444 243 T N 0.884 115.566 114.554 0.213 0.000 3.067 243 T HA 0.005 4.356 4.350 0.001 0.000 0.257 243 T C -0.095 174.747 174.700 0.237 0.000 1.105 243 T CA 0.523 62.825 62.100 0.337 0.000 1.104 243 T CB -0.173 68.984 68.868 0.482 0.000 0.925 243 T HN 0.525 nan 8.240 nan 0.000 0.498 244 Y N 0.233 120.485 120.300 -0.081 0.000 2.686 244 Y HA 0.749 5.299 4.550 0.001 0.000 0.330 244 Y C -0.349 175.180 175.900 -0.618 0.000 1.082 244 Y CA -1.811 56.049 58.100 -0.400 0.000 1.158 244 Y CB 0.780 39.099 38.460 -0.235 0.000 1.333 244 Y HN -0.068 nan 8.280 nan 0.000 0.519 245 S N 0.874 116.176 115.700 -0.663 0.000 2.532 245 S HA 0.254 4.724 4.470 0.001 0.000 0.318 245 S C 0.551 175.080 174.600 -0.118 0.000 1.083 245 S CA -0.701 57.195 58.200 -0.506 0.000 1.131 245 S CB 1.096 63.993 63.200 -0.505 0.000 0.973 245 S HN 0.903 nan 8.310 nan 0.000 0.468 246 M N 4.187 123.702 119.600 -0.141 0.000 2.202 246 M HA -0.068 4.413 4.480 0.001 0.000 0.262 246 M C 1.379 177.752 176.300 0.123 0.000 1.063 246 M CA 1.802 57.144 55.300 0.069 0.000 1.097 246 M CB -0.790 31.824 32.600 0.024 0.000 1.382 246 M HN 0.586 nan 8.290 nan 0.000 0.413 247 V N -0.685 119.279 119.914 0.084 0.000 2.358 247 V HA -0.246 3.875 4.120 0.001 0.000 0.246 247 V C 2.229 178.389 176.094 0.109 0.000 1.047 247 V CA 2.245 64.607 62.300 0.104 0.000 1.035 247 V CB -1.483 30.399 31.823 0.099 0.000 0.658 247 V HN 0.540 nan 8.190 nan 0.000 0.452 248 T N 0.251 114.854 114.554 0.081 0.000 2.777 248 T HA -0.074 4.277 4.350 0.001 0.000 0.266 248 T C 2.088 176.853 174.700 0.108 0.000 1.040 248 T CA 1.494 63.637 62.100 0.071 0.000 1.141 248 T CB -0.383 68.490 68.868 0.009 0.000 0.868 248 T HN 0.561 nan 8.240 nan 0.000 0.444 249 A N 3.112 126.015 122.820 0.138 0.000 1.842 249 A HA -0.243 4.078 4.320 0.001 0.000 0.217 249 A C 2.206 179.991 177.584 0.335 0.000 1.206 249 A CA 2.074 54.250 52.037 0.231 0.000 0.630 249 A CB -1.231 17.963 19.000 0.323 0.000 0.839 249 A HN 0.568 nan 8.150 nan 0.000 0.447 250 N N 0.240 119.134 118.700 0.323 0.000 2.144 250 N HA -0.301 4.439 4.740 0.001 0.000 0.195 250 N C 1.796 177.459 175.510 0.255 0.000 1.006 250 N CA 2.379 55.614 53.050 0.308 0.000 0.880 250 N CB -0.423 38.204 38.487 0.232 0.000 1.018 250 N HN 0.559 nan 8.380 nan 0.000 0.443 251 R N -0.447 120.172 120.500 0.199 0.000 2.057 251 R HA -0.024 4.317 4.340 0.001 0.000 0.229 251 R C 2.385 178.767 176.300 0.137 0.000 1.136 251 R CA 1.210 57.397 56.100 0.146 0.000 0.952 251 R CB -1.002 29.366 30.300 0.113 0.000 0.848 251 R HN 0.262 nan 8.270 nan 0.000 0.430 252 F N 0.011 119.932 119.950 -0.048 0.000 2.005 252 F HA -0.309 4.219 4.527 0.001 0.000 0.297 252 F C 1.626 177.331 175.800 -0.158 0.000 1.175 252 F CA 2.403 60.278 58.000 -0.209 0.000 1.192 252 F CB -0.696 38.036 39.000 -0.446 0.000 0.953 252 F HN 0.097 nan 8.300 nan 0.000 0.504 253 W N 0.889 122.275 121.300 0.143 0.000 2.302 253 W HA -0.321 4.340 4.660 0.002 0.000 0.320 253 W C 3.080 179.616 176.519 0.029 0.000 1.241 253 W CA 1.910 59.273 57.345 0.029 0.000 1.264 253 W CB -1.337 28.229 29.460 0.178 0.000 1.154 253 W HN 0.289 nan 8.180 nan 0.000 0.483 254 S N 0.151 116.020 115.700 0.283 0.000 2.420 254 S HA -0.297 4.174 4.470 0.001 0.000 0.237 254 S C 1.468 176.117 174.600 0.081 0.000 1.023 254 S CA 1.778 60.083 58.200 0.174 0.000 0.991 254 S CB -0.667 62.615 63.200 0.137 0.000 0.792 254 S HN 0.545 nan 8.310 nan 0.000 0.488 255 Q N -0.374 119.430 119.800 0.008 0.000 2.356 255 Q HA 0.442 4.783 4.340 0.001 0.000 0.205 255 Q C 1.326 177.275 176.000 -0.085 0.000 0.901 255 Q CA 0.303 56.082 55.803 -0.041 0.000 0.938 255 Q CB 0.225 28.926 28.738 -0.061 0.000 1.081 255 Q HN 0.627 nan 8.270 nan 0.000 0.517 256 I N -0.522 119.976 120.570 -0.120 0.000 3.856 256 I HA 0.172 4.343 4.170 0.001 0.000 0.330 256 I C -0.373 175.857 176.117 0.188 0.000 1.546 256 I CA 0.076 61.302 61.300 -0.124 0.000 1.132 256 I CB 0.604 38.281 38.000 -0.539 0.000 1.157 256 I HN 0.108 nan 8.210 nan 0.000 0.440 257 F N -0.503 119.467 119.950 0.033 0.000 3.372 257 F HA 0.195 4.723 4.527 0.001 0.000 0.358 257 F C 1.091 176.917 175.800 0.043 0.000 1.236 257 F CA 0.508 58.556 58.000 0.079 0.000 0.789 257 F CB -0.224 38.889 39.000 0.188 0.000 1.797 257 F HN 0.048 nan 8.300 nan 0.000 0.472 258 G N 1.737 110.575 108.800 0.064 0.000 2.562 258 G HA2 -0.329 3.632 3.960 0.001 0.000 0.241 258 G HA3 -0.329 3.632 3.960 0.001 0.000 0.241 258 G C 0.228 175.160 174.900 0.053 0.000 1.120 258 G CA 0.876 45.972 45.100 -0.006 0.000 0.673 258 G HN 0.293 nan 8.290 nan 0.000 0.519 259 I N 1.267 121.923 120.570 0.144 0.000 2.648 259 I HA 0.842 5.013 4.170 0.001 0.000 0.304 259 I C 0.468 176.711 176.117 0.210 0.000 1.009 259 I CA -0.651 60.732 61.300 0.138 0.000 1.114 259 I CB 1.429 39.482 38.000 0.087 0.000 1.293 259 I HN 1.024 nan 8.210 nan 0.000 0.449 260 A N 3.660 126.536 122.820 0.093 0.000 2.594 260 A HA 0.642 4.963 4.320 0.001 0.000 0.296 260 A C -0.945 176.672 177.584 0.054 0.000 1.061 260 A CA -0.543 51.572 52.037 0.130 0.000 0.689 260 A CB 0.689 19.874 19.000 0.308 0.000 1.280 260 A HN 0.356 nan 8.150 nan 0.000 0.406 261 F N 1.432 121.452 119.950 0.117 0.000 2.521 261 F HA 0.368 4.896 4.527 0.001 0.000 0.298 261 F C 1.720 177.614 175.800 0.157 0.000 1.289 261 F CA 1.764 59.837 58.000 0.121 0.000 1.315 261 F CB 0.636 39.689 39.000 0.088 0.000 1.257 261 F HN 1.067 nan 8.300 nan 0.000 0.541 262 S N 0.675 116.639 115.700 0.441 0.000 4.108 262 S HA 0.079 4.550 4.470 0.001 0.000 0.081 262 S C -1.031 173.724 174.600 0.258 0.000 0.860 262 S CA -0.704 57.666 58.200 0.283 0.000 0.837 262 S CB -1.114 62.206 63.200 0.200 0.000 0.956 262 S HN 0.853 nan 8.310 nan 0.000 0.739 263 N N 1.214 120.094 118.700 0.300 0.000 3.409 263 N HA 0.109 4.850 4.740 0.001 0.000 0.169 263 N C 0.548 176.205 175.510 0.244 0.000 1.443 263 N CA -0.163 53.042 53.050 0.258 0.000 0.933 263 N CB 0.499 39.163 38.487 0.294 0.000 1.669 263 N HN 0.368 nan 8.380 nan 0.000 0.640 264 K N 0.384 120.892 120.400 0.181 0.000 2.184 264 K HA -0.197 4.124 4.320 0.001 0.000 0.210 264 K C 1.500 178.209 176.600 0.182 0.000 1.048 264 K CA 1.552 57.946 56.287 0.178 0.000 0.931 264 K CB 0.154 32.737 32.500 0.138 0.000 0.718 264 K HN 0.422 nan 8.250 nan 0.000 0.465 265 R N -0.416 120.172 120.500 0.147 0.000 2.096 265 R HA -0.142 4.199 4.340 0.001 0.000 0.235 265 R C 2.145 178.604 176.300 0.266 0.000 1.127 265 R CA 1.436 57.620 56.100 0.141 0.000 0.968 265 R CB -0.214 30.147 30.300 0.103 0.000 0.861 265 R HN 0.531 nan 8.270 nan 0.000 0.440 266 W N 1.360 122.741 121.300 0.136 0.000 2.443 266 W HA -0.113 4.548 4.660 0.002 0.000 0.296 266 W C 1.699 178.334 176.519 0.194 0.000 1.202 266 W CA 0.496 57.969 57.345 0.213 0.000 1.312 266 W CB -0.195 29.392 29.460 0.211 0.000 1.120 266 W HN 0.085 nan 8.180 nan 0.000 0.536 267 L N 1.060 122.159 121.223 -0.207 0.000 1.990 267 L HA -0.322 4.019 4.340 0.001 0.000 0.213 267 L C 2.428 178.916 176.870 -0.636 0.000 1.072 267 L CA 2.449 56.702 54.840 -0.979 0.000 0.755 267 L CB -0.962 40.302 42.059 -1.325 0.000 0.889 267 L HN -0.052 nan 8.230 nan 0.000 0.432 268 H N -1.728 117.127 119.070 -0.359 0.000 2.521 268 H HA -0.147 4.410 4.556 0.001 0.000 0.286 268 H C 1.471 176.746 175.328 -0.089 0.000 1.034 268 H CA 1.638 57.552 56.048 -0.223 0.000 1.278 268 H CB -0.155 29.532 29.762 -0.126 0.000 1.386 268 H HN 0.472 nan 8.280 nan 0.000 0.567 269 F N -0.259 119.630 119.950 -0.102 0.000 2.219 269 F HA -0.044 4.483 4.527 0.001 0.000 0.294 269 F C 1.988 177.720 175.800 -0.112 0.000 1.086 269 F CA 0.306 58.270 58.000 -0.060 0.000 1.330 269 F CB -0.656 38.369 39.000 0.041 0.000 1.047 269 F HN 0.084 nan 8.300 nan 0.000 0.495 270 F N 1.205 120.674 119.950 -0.801 0.000 2.065 270 F HA -0.276 4.252 4.527 0.001 0.000 0.298 270 F C 2.280 177.825 175.800 -0.425 0.000 1.112 270 F CA 2.105 59.638 58.000 -0.780 0.000 1.212 270 F CB -0.681 37.864 39.000 -0.758 0.000 0.975 270 F HN -0.041 nan 8.300 nan 0.000 0.476 271 M N -0.539 118.893 119.600 -0.280 0.000 2.435 271 M HA -0.213 4.268 4.480 0.001 0.000 0.262 271 M C 2.112 178.278 176.300 -0.223 0.000 1.065 271 M CA 1.303 56.436 55.300 -0.278 0.000 1.076 271 M CB -0.427 31.994 32.600 -0.299 0.000 1.403 271 M HN 0.415 nan 8.290 nan 0.000 0.454 272 L N -1.313 119.780 121.223 -0.216 0.000 2.316 272 L HA 0.005 4.346 4.340 0.001 0.000 0.207 272 L C 2.134 178.910 176.870 -0.156 0.000 1.070 272 L CA 0.390 55.166 54.840 -0.106 0.000 0.820 272 L CB -0.130 41.960 42.059 0.051 0.000 0.992 272 L HN 0.107 nan 8.230 nan 0.000 0.466 273 F N -0.071 119.571 119.950 -0.512 0.000 2.128 273 F HA -0.128 4.400 4.527 0.001 0.000 0.295 273 F C 1.983 177.574 175.800 -0.348 0.000 1.100 273 F CA 1.817 59.544 58.000 -0.455 0.000 1.260 273 F CB -0.389 38.212 39.000 -0.665 0.000 1.009 273 F HN -0.164 nan 8.300 nan 0.000 0.476 274 V N 2.741 122.348 119.914 -0.511 0.000 2.215 274 V HA -0.268 3.853 4.120 0.001 0.000 0.246 274 V C -0.152 175.698 176.094 -0.406 0.000 1.047 274 V CA 2.825 64.793 62.300 -0.554 0.000 0.999 274 V CB -2.052 29.402 31.823 -0.615 0.000 0.635 274 V HN 0.261 nan 8.190 nan 0.000 0.450 275 P HA -0.098 nan 4.420 nan 0.000 0.218 275 P C 1.845 179.057 177.300 -0.148 0.000 1.149 275 P CA 1.502 64.488 63.100 -0.191 0.000 0.817 275 P CB -0.028 31.586 31.700 -0.144 0.000 0.785 276 V N 0.729 120.560 119.914 -0.138 0.000 2.270 276 V HA -0.204 3.917 4.120 0.001 0.000 0.245 276 V C 2.737 178.850 176.094 0.032 0.000 1.043 276 V CA 2.745 65.037 62.300 -0.014 0.000 1.014 276 V CB -1.858 29.984 31.823 0.032 0.000 0.645 276 V HN 0.168 nan 8.190 nan 0.000 0.447 277 T N 0.454 114.868 114.554 -0.232 0.000 2.635 277 T HA -0.200 4.151 4.350 0.001 0.000 0.267 277 T C 1.879 176.538 174.700 -0.068 0.000 1.040 277 T CA 1.781 63.727 62.100 -0.257 0.000 1.156 277 T CB -0.859 67.520 68.868 -0.815 0.000 0.863 277 T HN 0.633 nan 8.240 nan 0.000 0.430 278 G N 1.054 109.764 108.800 -0.151 0.000 2.450 278 G HA2 -0.133 3.828 3.960 0.001 0.000 0.220 278 G HA3 -0.133 3.828 3.960 0.001 0.000 0.220 278 G C 1.412 176.287 174.900 -0.042 0.000 1.130 278 G CA 0.448 45.493 45.100 -0.093 0.000 0.760 278 G HN 0.467 nan 8.290 nan 0.000 0.557 279 L N -1.737 119.460 121.223 -0.045 0.000 2.395 279 L HA 0.125 4.466 4.340 0.001 0.000 0.218 279 L C 2.487 179.293 176.870 -0.106 0.000 1.130 279 L CA 0.089 54.877 54.840 -0.088 0.000 0.826 279 L CB -0.168 41.805 42.059 -0.144 0.000 0.941 279 L HN 0.296 nan 8.230 nan 0.000 0.451 280 W N -0.385 120.882 121.300 -0.055 0.000 2.443 280 W HA -0.099 4.562 4.660 0.002 0.000 0.296 280 W C 2.568 179.096 176.519 0.015 0.000 1.202 280 W CA 0.592 57.922 57.345 -0.024 0.000 1.312 280 W CB 0.010 29.450 29.460 -0.032 0.000 1.120 280 W HN -0.008 nan 8.180 nan 0.000 0.536 281 M N -0.486 119.270 119.600 0.259 0.000 2.159 281 M HA -0.159 4.322 4.480 0.001 0.000 0.263 281 M C 2.223 178.668 176.300 0.242 0.000 1.063 281 M CA 1.620 57.090 55.300 0.283 0.000 1.110 281 M CB -1.985 30.778 32.600 0.273 0.000 1.374 281 M HN 0.012 nan 8.290 nan 0.000 0.411 282 S N 0.578 116.364 115.700 0.144 0.000 2.370 282 S HA -0.127 4.343 4.470 0.001 0.000 0.226 282 S C 2.017 176.743 174.600 0.210 0.000 1.033 282 S CA 1.626 59.926 58.200 0.167 0.000 1.011 282 S CB -0.097 63.135 63.200 0.053 0.000 0.852 282 S HN 0.489 nan 8.310 nan 0.000 0.457 283 A N 1.723 124.576 122.820 0.055 0.000 1.841 283 A HA 0.062 4.383 4.320 0.001 0.000 0.214 283 A C 2.140 179.723 177.584 -0.001 0.000 1.195 283 A CA 1.459 53.482 52.037 -0.024 0.000 0.611 283 A CB -1.014 17.870 19.000 -0.193 0.000 0.835 283 A HN 0.603 nan 8.150 nan 0.000 0.443 284 I N 0.045 120.605 120.570 -0.015 0.000 2.143 284 I HA -0.345 3.826 4.170 0.001 0.000 0.245 284 I C 2.674 178.651 176.117 -0.234 0.000 1.068 284 I CA 1.376 62.584 61.300 -0.154 0.000 1.326 284 I CB -0.892 36.928 38.000 -0.300 0.000 1.028 284 I HN 0.442 nan 8.210 nan 0.000 0.412 285 G N 0.604 109.347 108.800 -0.095 0.000 2.491 285 G HA2 -0.233 3.728 3.960 0.001 0.000 0.218 285 G HA3 -0.233 3.728 3.960 0.001 0.000 0.218 285 G C 1.672 176.654 174.900 0.136 0.000 1.180 285 G CA 1.213 46.457 45.100 0.241 0.000 0.774 285 G HN 0.286 nan 8.290 nan 0.000 0.562 286 V N 0.608 120.553 119.914 0.052 0.000 2.407 286 V HA -0.164 3.957 4.120 0.001 0.000 0.248 286 V C 3.053 179.107 176.094 -0.068 0.000 1.055 286 V CA 1.404 63.603 62.300 -0.168 0.000 1.049 286 V CB -0.343 31.382 31.823 -0.163 0.000 0.662 286 V HN 0.254 nan 8.190 nan 0.000 0.455 287 V N 1.143 121.035 119.914 -0.036 0.000 2.546 287 V HA -0.223 3.898 4.120 0.001 0.000 0.254 287 V C 2.513 178.597 176.094 -0.017 0.000 1.076 287 V CA 2.130 64.420 62.300 -0.017 0.000 1.087 287 V CB -1.385 30.421 31.823 -0.028 0.000 0.674 287 V HN 0.623 nan 8.190 nan 0.000 0.470 288 G N -0.389 108.390 108.800 -0.035 0.000 2.408 288 G HA2 -0.100 3.861 3.960 0.001 0.000 0.215 288 G HA3 -0.100 3.861 3.960 0.001 0.000 0.215 288 G C 1.418 176.308 174.900 -0.017 0.000 1.156 288 G CA 0.262 45.357 45.100 -0.010 0.000 0.793 288 G HN 0.499 nan 8.290 nan 0.000 0.535 289 L N 0.992 122.159 121.223 -0.092 0.000 2.551 289 L HA 0.098 4.439 4.340 0.001 0.000 0.228 289 L C 3.043 179.910 176.870 -0.004 0.000 1.153 289 L CA 0.358 55.080 54.840 -0.197 0.000 0.851 289 L CB -0.154 41.507 42.059 -0.663 0.000 0.959 289 L HN 0.299 nan 8.230 nan 0.000 0.451 290 A N 0.199 123.061 122.820 0.071 0.000 2.014 290 A HA 0.014 4.335 4.320 0.001 0.000 0.218 290 A C 1.865 179.405 177.584 -0.073 0.000 1.163 290 A CA 0.866 52.908 52.037 0.009 0.000 0.652 290 A CB -0.205 18.804 19.000 0.015 0.000 0.808 290 A HN 0.439 nan 8.150 nan 0.000 0.449 291 L N -0.865 120.340 121.223 -0.029 0.000 2.741 291 L HA 0.183 4.524 4.340 0.001 0.000 0.237 291 L C 0.044 176.910 176.870 -0.008 0.000 1.178 291 L CA -0.323 54.501 54.840 -0.027 0.000 0.973 291 L CB -0.343 41.709 42.059 -0.012 0.000 1.255 291 L HN 0.252 nan 8.230 nan 0.000 0.498 292 N N 0.761 119.466 118.700 0.010 0.000 2.693 292 N HA -0.216 4.525 4.740 0.001 0.000 0.249 292 N C 0.157 175.697 175.510 0.050 0.000 1.119 292 N CA 0.821 53.902 53.050 0.053 0.000 0.717 292 N CB -1.133 37.364 38.487 0.017 0.000 1.071 292 N HN 0.366 nan 8.380 nan 0.000 0.555 293 L N 1.354 122.604 121.223 0.044 0.000 2.583 293 L HA 0.089 4.429 4.340 0.001 0.000 0.239 293 L C 1.376 178.306 176.870 0.100 0.000 1.347 293 L CA -0.159 54.719 54.840 0.064 0.000 1.246 293 L CB -0.140 41.953 42.059 0.057 0.000 1.496 293 L HN 0.092 nan 8.230 nan 0.000 0.413 294 R N -0.499 120.074 120.500 0.121 0.000 2.531 294 R HA 0.274 4.615 4.340 0.001 0.000 0.260 294 R C 0.205 176.620 176.300 0.192 0.000 1.144 294 R CA -0.581 55.626 56.100 0.178 0.000 1.171 294 R CB 0.751 31.186 30.300 0.225 0.000 1.199 294 R HN 0.128 nan 8.270 nan 0.000 0.594 295 S N 0.016 115.845 115.700 0.216 0.000 2.497 295 S HA 0.109 4.580 4.470 0.001 0.000 0.176 295 S C -0.042 174.605 174.600 0.078 0.000 1.445 295 S CA -0.817 57.461 58.200 0.130 0.000 1.092 295 S CB -0.279 63.001 63.200 0.132 0.000 1.216 295 S HN 0.622 nan 8.310 nan 0.000 0.486 296 Y N 3.203 123.498 120.300 -0.007 0.000 2.201 296 Y HA 0.140 4.691 4.550 0.001 0.000 0.292 296 Y C 0.611 176.479 175.900 -0.054 0.000 1.119 296 Y CA 1.554 59.638 58.100 -0.026 0.000 1.127 296 Y CB 0.222 38.669 38.460 -0.023 0.000 1.019 296 Y HN 0.688 nan 8.280 nan 0.000 0.514 297 D N -1.828 118.575 120.400 0.006 0.000 2.493 297 D HA 0.232 4.873 4.640 0.001 0.000 0.239 297 D C -1.788 174.426 176.300 -0.143 0.000 1.049 297 D CA -0.659 53.352 54.000 0.018 0.000 1.008 297 D CB 0.690 41.633 40.800 0.239 0.000 1.398 297 D HN -0.121 nan 8.370 nan 0.000 0.513 298 F N 0.404 120.381 119.950 0.045 0.000 2.375 298 F HA 0.403 4.930 4.527 0.001 0.000 0.361 298 F C 1.411 177.197 175.800 -0.023 0.000 1.117 298 F CA -1.105 56.833 58.000 -0.104 0.000 1.037 298 F CB 1.116 39.896 39.000 -0.367 0.000 1.192 298 F HN 0.313 nan 8.300 nan 0.000 0.452 299 I N 1.017 121.701 120.570 0.190 0.000 2.208 299 I HA -0.314 3.857 4.170 0.001 0.000 0.245 299 I C 2.434 178.614 176.117 0.104 0.000 1.097 299 I CA 1.648 63.030 61.300 0.135 0.000 1.363 299 I CB -0.398 37.661 38.000 0.098 0.000 1.051 299 I HN 0.670 nan 8.210 nan 0.000 0.413 300 S N 0.772 116.516 115.700 0.072 0.000 2.392 300 S HA -0.273 4.198 4.470 0.001 0.000 0.232 300 S C 1.965 176.584 174.600 0.031 0.000 1.041 300 S CA 1.244 59.455 58.200 0.019 0.000 1.026 300 S CB -0.424 62.759 63.200 -0.028 0.000 0.845 300 S HN 0.468 nan 8.310 nan 0.000 0.465 301 Q N 0.749 120.599 119.800 0.085 0.000 2.049 301 Q HA 0.005 4.346 4.340 0.001 0.000 0.198 301 Q C 2.352 178.512 176.000 0.267 0.000 0.971 301 Q CA 1.217 57.142 55.803 0.203 0.000 0.833 301 Q CB -0.434 28.382 28.738 0.130 0.000 0.896 301 Q HN 0.645 nan 8.270 nan 0.000 0.434 302 E N 0.982 121.328 120.200 0.244 0.000 2.031 302 E HA -0.115 4.235 4.350 0.001 0.000 0.193 302 E C 2.235 178.912 176.600 0.128 0.000 0.994 302 E CA 0.695 57.221 56.400 0.210 0.000 0.800 302 E CB -0.386 29.425 29.700 0.185 0.000 0.752 302 E HN 0.367 nan 8.360 nan 0.000 0.447 303 I N 0.777 121.396 120.570 0.082 0.000 2.151 303 I HA -0.330 3.841 4.170 0.001 0.000 0.243 303 I C 2.726 178.848 176.117 0.008 0.000 1.080 303 I CA 1.397 62.719 61.300 0.036 0.000 1.339 303 I CB -0.275 37.734 38.000 0.015 0.000 1.039 303 I HN 0.048 nan 8.210 nan 0.000 0.409 304 R N 1.614 122.098 120.500 -0.025 0.000 2.070 304 R HA -0.142 4.199 4.340 0.001 0.000 0.232 304 R C 2.270 178.558 176.300 -0.019 0.000 1.138 304 R CA 2.001 58.023 56.100 -0.130 0.000 0.936 304 R CB -0.685 29.380 30.300 -0.392 0.000 0.839 304 R HN 0.319 nan 8.270 nan 0.000 0.429 305 A N 0.044 122.956 122.820 0.154 0.000 2.070 305 A HA -0.011 4.310 4.320 0.001 0.000 0.220 305 A C 2.267 179.921 177.584 0.117 0.000 1.159 305 A CA 1.613 53.790 52.037 0.233 0.000 0.656 305 A CB -0.815 18.368 19.000 0.305 0.000 0.800 305 A HN 0.561 nan 8.150 nan 0.000 0.453 306 A N -0.182 122.685 122.820 0.079 0.000 1.897 306 A HA -0.080 4.241 4.320 0.001 0.000 0.215 306 A C 1.941 179.543 177.584 0.030 0.000 1.181 306 A CA 1.469 53.535 52.037 0.048 0.000 0.620 306 A CB -0.326 18.697 19.000 0.039 0.000 0.821 306 A HN 0.601 nan 8.150 nan 0.000 0.443 307 E N -0.542 119.668 120.200 0.017 0.000 2.060 307 E HA -0.071 4.280 4.350 0.001 0.000 0.189 307 E C -0.047 176.557 176.600 0.006 0.000 0.974 307 E CA 0.732 57.133 56.400 0.002 0.000 0.808 307 E CB 0.049 29.738 29.700 -0.017 0.000 0.768 307 E HN 0.480 nan 8.360 nan 0.000 0.453 308 D N 0.728 121.134 120.400 0.010 0.000 2.412 308 D HA 0.056 4.697 4.640 0.001 0.000 0.224 308 D C -1.913 174.433 176.300 0.077 0.000 1.093 308 D CA -2.572 51.444 54.000 0.027 0.000 0.850 308 D CB 1.256 42.056 40.800 0.000 0.000 1.046 308 D HN -0.124 nan 8.370 nan 0.000 0.507 309 P HA 0.011 nan 4.420 nan 0.000 0.247 309 P C 0.216 177.552 177.300 0.059 0.000 1.225 309 P CA 0.471 63.604 63.100 0.055 0.000 0.768 309 P CB 0.433 32.150 31.700 0.028 0.000 1.020 310 E N -1.266 118.984 120.200 0.084 0.000 2.526 310 E HA 0.126 4.477 4.350 0.001 0.000 0.208 310 E C -0.276 176.402 176.600 0.129 0.000 0.997 310 E CA -0.470 55.973 56.400 0.073 0.000 0.961 310 E CB 0.125 29.858 29.700 0.054 0.000 1.030 310 E HN 0.231 nan 8.360 nan 0.000 0.483 311 F N 2.342 122.286 119.950 -0.009 0.000 2.421 311 F HA 0.204 4.732 4.527 0.002 0.000 0.358 311 F C -0.104 175.693 175.800 -0.004 0.000 1.115 311 F CA -0.217 57.781 58.000 -0.004 0.000 1.160 311 F CB 0.577 39.582 39.000 0.009 0.000 1.123 311 F HN -0.201 nan 8.300 nan 0.000 0.508 312 E N 4.908 124.832 120.200 -0.459 0.000 2.278 312 E HA 0.390 4.741 4.350 0.001 0.000 0.272 312 E C -1.464 174.813 176.600 -0.539 0.000 0.890 312 E CA -0.689 55.447 56.400 -0.441 0.000 0.770 312 E CB 1.771 31.325 29.700 -0.244 0.000 1.212 312 E HN 0.652 nan 8.360 nan 0.000 0.415 313 T N 0.375 114.657 114.554 -0.454 0.000 2.906 313 T HA 0.344 4.695 4.350 0.001 0.000 0.295 313 T C 0.560 175.182 174.700 -0.129 0.000 1.075 313 T CA -0.712 61.216 62.100 -0.286 0.000 1.005 313 T CB 0.650 69.394 68.868 -0.207 0.000 1.136 313 T HN 0.404 nan 8.240 nan 0.000 0.498 314 F N 0.108 120.033 119.950 -0.040 0.000 2.346 314 F HA -0.034 4.494 4.527 0.001 0.000 0.301 314 F C 1.989 177.802 175.800 0.021 0.000 1.070 314 F CA 1.266 59.256 58.000 -0.018 0.000 1.407 314 F CB -0.454 38.544 39.000 -0.004 0.000 1.072 314 F HN 0.795 nan 8.300 nan 0.000 0.543 315 Y N 1.023 121.379 120.300 0.094 0.000 2.109 315 Y HA -0.300 4.251 4.550 0.002 0.000 0.285 315 Y C 2.836 178.738 175.900 0.003 0.000 1.131 315 Y CA 2.112 60.254 58.100 0.069 0.000 1.121 315 Y CB -0.877 37.653 38.460 0.117 0.000 0.987 315 Y HN 0.089 nan 8.280 nan 0.000 0.495 316 T N -1.284 113.174 114.554 -0.160 0.000 2.720 316 T HA -0.236 4.115 4.350 0.001 0.000 0.268 316 T C 1.781 176.337 174.700 -0.240 0.000 1.037 316 T CA 1.862 63.787 62.100 -0.291 0.000 1.144 316 T CB -0.548 68.259 68.868 -0.102 0.000 0.864 316 T HN 0.381 nan 8.240 nan 0.000 0.444 317 K N 1.107 121.415 120.400 -0.154 0.000 2.015 317 K HA -0.157 4.164 4.320 0.001 0.000 0.216 317 K C 2.453 178.987 176.600 -0.111 0.000 1.052 317 K CA 1.920 58.138 56.287 -0.116 0.000 0.937 317 K CB -0.345 32.111 32.500 -0.075 0.000 0.719 317 K HN 0.335 nan 8.250 nan 0.000 0.446 318 N N 0.980 119.619 118.700 -0.102 0.000 2.205 318 N HA -0.147 4.594 4.740 0.001 0.000 0.186 318 N C 1.753 177.146 175.510 -0.196 0.000 1.015 318 N CA 0.935 53.915 53.050 -0.116 0.000 0.862 318 N CB -0.241 38.192 38.487 -0.089 0.000 0.986 318 N HN 0.166 nan 8.380 nan 0.000 0.429 319 L N 0.303 121.340 121.223 -0.310 0.000 2.191 319 L HA -0.063 4.278 4.340 0.001 0.000 0.212 319 L C 2.008 178.773 176.870 -0.175 0.000 1.103 319 L CA 0.616 55.267 54.840 -0.316 0.000 0.769 319 L CB -0.183 41.613 42.059 -0.438 0.000 0.908 319 L HN 0.159 nan 8.230 nan 0.000 0.438 320 L N -0.993 120.140 121.223 -0.149 0.000 2.179 320 L HA -0.174 4.167 4.340 0.001 0.000 0.208 320 L C 2.386 179.200 176.870 -0.093 0.000 1.096 320 L CA 0.702 55.480 54.840 -0.105 0.000 0.779 320 L CB -0.227 41.777 42.059 -0.092 0.000 0.922 320 L HN 0.263 nan 8.230 nan 0.000 0.443 321 L N -0.287 120.878 121.223 -0.097 0.000 2.046 321 L HA -0.234 4.107 4.340 0.001 0.000 0.208 321 L C 2.379 179.197 176.870 -0.086 0.000 1.077 321 L CA 1.108 55.898 54.840 -0.084 0.000 0.747 321 L CB -0.688 41.328 42.059 -0.071 0.000 0.896 321 L HN 0.384 nan 8.230 nan 0.000 0.432 322 N N 0.221 118.862 118.700 -0.098 0.000 2.069 322 N HA -0.218 4.523 4.740 0.001 0.000 0.191 322 N C 1.791 177.213 175.510 -0.148 0.000 1.031 322 N CA 1.371 54.355 53.050 -0.110 0.000 0.852 322 N CB -0.259 38.183 38.487 -0.074 0.000 1.018 322 N HN 0.333 nan 8.380 nan 0.000 0.423 323 E N 0.050 120.178 120.200 -0.120 0.000 2.097 323 E HA -0.118 4.233 4.350 0.001 0.000 0.196 323 E C 1.997 178.551 176.600 -0.077 0.000 1.000 323 E CA 1.435 57.758 56.400 -0.127 0.000 0.804 323 E CB -0.471 29.172 29.700 -0.094 0.000 0.740 323 E HN 0.461 nan 8.360 nan 0.000 0.454 324 G N 0.394 109.169 108.800 -0.041 0.000 2.404 324 G HA2 -0.216 3.745 3.960 0.001 0.000 0.215 324 G HA3 -0.216 3.745 3.960 0.001 0.000 0.215 324 G C 1.581 176.512 174.900 0.051 0.000 1.174 324 G CA 0.608 45.723 45.100 0.026 0.000 0.780 324 G HN 0.171 nan 8.290 nan 0.000 0.537 325 I N 0.262 120.817 120.570 -0.025 0.000 2.264 325 I HA -0.189 3.982 4.170 0.001 0.000 0.248 325 I C 3.059 179.203 176.117 0.044 0.000 1.111 325 I CA 1.035 62.344 61.300 0.015 0.000 1.382 325 I CB -0.153 37.843 38.000 -0.006 0.000 1.060 325 I HN 0.135 nan 8.210 nan 0.000 0.418 326 R N 0.544 120.963 120.500 -0.135 0.000 2.062 326 R HA -0.032 4.309 4.340 0.001 0.000 0.229 326 R C 2.496 178.807 176.300 0.019 0.000 1.128 326 R CA 1.282 57.233 56.100 -0.249 0.000 0.960 326 R CB -0.430 29.436 30.300 -0.723 0.000 0.855 326 R HN 0.313 nan 8.270 nan 0.000 0.432 327 A N 0.642 123.496 122.820 0.058 0.000 1.877 327 A HA -0.174 4.147 4.320 0.001 0.000 0.216 327 A C 1.590 179.333 177.584 0.265 0.000 1.186 327 A CA 1.239 53.363 52.037 0.144 0.000 0.620 327 A CB -0.742 18.311 19.000 0.089 0.000 0.822 327 A HN 0.409 nan 8.150 nan 0.000 0.443 328 W N -1.058 120.288 121.300 0.077 0.000 2.576 328 W HA 0.165 4.826 4.660 0.001 0.000 0.270 328 W C 2.390 178.960 176.519 0.084 0.000 1.255 328 W CA 0.985 58.379 57.345 0.081 0.000 1.314 328 W CB -0.257 29.234 29.460 0.053 0.000 1.101 328 W HN 0.359 nan 8.180 nan 0.000 0.595 329 M N 0.378 120.175 119.600 0.329 0.000 2.171 329 M HA 0.014 4.495 4.480 0.001 0.000 0.260 329 M C 2.365 178.811 176.300 0.243 0.000 1.087 329 M CA 1.932 57.398 55.300 0.277 0.000 1.154 329 M CB -0.753 32.029 32.600 0.304 0.000 1.331 329 M HN -0.073 nan 8.290 nan 0.000 0.431 330 A N 1.361 124.345 122.820 0.272 0.000 1.916 330 A HA -0.264 4.057 4.320 0.001 0.000 0.224 330 A C -0.382 177.301 177.584 0.165 0.000 1.366 330 A CA 2.743 54.929 52.037 0.249 0.000 0.692 330 A CB -2.598 16.469 19.000 0.112 0.000 0.841 330 A HN 0.470 nan 8.150 nan 0.000 0.480 331 P HA -0.212 nan 4.420 nan 0.000 0.216 331 P C 1.464 178.778 177.300 0.024 0.000 1.167 331 P CA 2.033 65.086 63.100 -0.079 0.000 0.914 331 P CB -0.164 31.373 31.700 -0.272 0.000 0.793 332 Q N -1.956 117.879 119.800 0.059 0.000 2.432 332 Q HA -0.070 4.271 4.340 0.001 0.000 0.205 332 Q C 1.594 177.678 176.000 0.140 0.000 0.945 332 Q CA 0.531 56.383 55.803 0.081 0.000 0.924 332 Q CB -0.235 28.562 28.738 0.097 0.000 1.016 332 Q HN 0.280 nan 8.270 nan 0.000 0.503 333 D N 0.380 120.895 120.400 0.191 0.000 2.346 333 D HA -0.036 4.605 4.640 0.001 0.000 0.206 333 D C 0.220 176.712 176.300 0.320 0.000 1.001 333 D CA 0.605 54.765 54.000 0.268 0.000 0.871 333 D CB 0.550 41.540 40.800 0.317 0.000 0.943 333 D HN 0.198 nan 8.370 nan 0.000 0.518 334 Q N 0.498 120.413 119.800 0.191 0.000 2.506 334 Q HA 0.163 4.504 4.340 0.001 0.000 0.380 334 Q C -1.894 173.860 176.000 -0.410 0.000 0.867 334 Q CA -1.214 54.567 55.803 -0.037 0.000 1.093 334 Q CB 1.845 30.627 28.738 0.073 0.000 1.388 334 Q HN 0.118 nan 8.270 nan 0.000 0.400 335 P HA -0.293 nan 4.420 nan 0.000 0.220 335 P C 0.983 178.060 177.300 -0.371 0.000 1.155 335 P CA 1.717 64.672 63.100 -0.242 0.000 0.880 335 P CB -0.196 31.427 31.700 -0.129 0.000 0.790 336 H N -0.761 118.073 119.070 -0.393 0.000 2.557 336 H HA 0.005 4.562 4.556 0.001 0.000 0.287 336 H C 1.282 176.385 175.328 -0.374 0.000 1.043 336 H CA 1.028 56.846 56.048 -0.383 0.000 1.226 336 H CB -0.574 28.906 29.762 -0.471 0.000 1.361 336 H HN 0.197 nan 8.280 nan 0.000 0.592 337 E N 0.870 120.567 120.200 -0.839 0.000 2.472 337 E HA 0.004 4.355 4.350 0.001 0.000 0.196 337 E C 0.087 176.217 176.600 -0.782 0.000 1.033 337 E CA -0.097 55.752 56.400 -0.919 0.000 0.886 337 E CB 0.150 28.981 29.700 -1.450 0.000 0.944 337 E HN 0.343 nan 8.360 nan 0.000 0.492 338 N N 0.872 119.265 118.700 -0.511 0.000 2.714 338 N HA -0.239 4.502 4.740 0.001 0.000 0.252 338 N C -0.997 174.360 175.510 -0.254 0.000 1.014 338 N CA 0.652 53.517 53.050 -0.309 0.000 0.735 338 N CB -1.666 36.686 38.487 -0.225 0.000 0.924 338 N HN 0.095 nan 8.380 nan 0.000 0.540 339 F N 0.014 119.822 119.950 -0.235 0.000 2.506 339 F HA 0.235 4.763 4.527 0.001 0.000 0.351 339 F C 1.244 176.839 175.800 -0.341 0.000 1.136 339 F CA -0.310 57.504 58.000 -0.310 0.000 1.298 339 F CB 0.844 39.504 39.000 -0.567 0.000 1.145 339 F HN -0.139 nan 8.300 nan 0.000 0.593 340 V N 4.726 124.636 119.914 -0.006 0.000 2.498 340 V HA 0.259 4.379 4.120 0.001 0.000 0.283 340 V C -1.137 175.075 176.094 0.196 0.000 1.015 340 V CA -0.736 61.556 62.300 -0.012 0.000 0.867 340 V CB 1.008 32.848 31.823 0.029 0.000 1.025 340 V HN 0.364 nan 8.190 nan 0.000 0.441 341 F N 4.322 124.233 119.950 -0.066 0.000 2.325 341 F HA 0.593 5.121 4.527 0.001 0.000 0.369 341 F C -1.903 173.815 175.800 -0.137 0.000 1.095 341 F CA -3.639 54.287 58.000 -0.123 0.000 1.082 341 F CB 0.873 39.754 39.000 -0.199 0.000 1.289 341 F HN 0.294 nan 8.300 nan 0.000 0.462 342 P HA 0.050 nan 4.420 nan 0.000 0.265 342 P C 0.916 178.188 177.300 -0.048 0.000 1.187 342 P CA 0.133 63.231 63.100 -0.004 0.000 0.766 342 P CB 0.828 32.524 31.700 -0.007 0.000 0.820 343 E N 1.849 122.010 120.200 -0.065 0.000 2.233 343 E HA -0.287 4.064 4.350 0.001 0.000 0.199 343 E C 1.383 177.938 176.600 -0.076 0.000 1.004 343 E CA 1.475 57.820 56.400 -0.092 0.000 0.819 343 E CB -0.040 29.624 29.700 -0.059 0.000 0.738 343 E HN 0.693 nan 8.360 nan 0.000 0.478 344 E N 0.446 120.613 120.200 -0.055 0.000 2.418 344 E HA -0.077 4.274 4.350 0.001 0.000 0.197 344 E C 1.822 178.382 176.600 -0.067 0.000 1.026 344 E CA 0.639 57.010 56.400 -0.048 0.000 0.862 344 E CB 0.169 29.847 29.700 -0.036 0.000 0.799 344 E HN 0.077 nan 8.360 nan 0.000 0.518 345 V N 0.868 120.725 119.914 -0.095 0.000 2.685 345 V HA -0.029 4.092 4.120 0.001 0.000 0.244 345 V C 0.886 176.884 176.094 -0.161 0.000 1.054 345 V CA 0.142 62.358 62.300 -0.140 0.000 1.076 345 V CB -0.092 31.620 31.823 -0.185 0.000 0.725 345 V HN 0.219 nan 8.190 nan 0.000 0.467 346 L N 3.990 125.107 121.223 -0.178 0.000 2.737 346 L HA 0.054 4.395 4.340 0.001 0.000 0.275 346 L C -1.779 175.092 176.870 0.001 0.000 1.179 346 L CA -0.894 53.825 54.840 -0.202 0.000 0.970 346 L CB -0.618 41.167 42.059 -0.455 0.000 1.268 346 L HN 0.189 nan 8.230 nan 0.000 0.485 347 P HA 0.130 nan 4.420 nan 0.000 0.267 347 P C -0.752 176.683 177.300 0.226 0.000 1.205 347 P CA -0.022 63.134 63.100 0.094 0.000 0.765 347 P CB 0.616 32.344 31.700 0.047 0.000 0.828 348 R N 1.475 122.060 120.500 0.142 0.000 2.680 348 R HA 0.565 4.906 4.340 0.001 0.000 0.269 348 R C 0.721 177.053 176.300 0.054 0.000 1.026 348 R CA -0.943 55.240 56.100 0.140 0.000 0.889 348 R CB 1.378 31.799 30.300 0.201 0.000 1.241 348 R HN 0.453 nan 8.270 nan 0.000 0.463 349 G N 0.743 109.555 108.800 0.020 0.000 2.711 349 G HA2 -0.024 3.937 3.960 0.001 0.000 0.186 349 G HA3 -0.024 3.937 3.960 0.001 0.000 0.186 349 G C -0.348 174.556 174.900 0.007 0.000 1.635 349 G CA -0.016 45.083 45.100 -0.002 0.000 1.065 349 G HN 0.481 nan 8.290 nan 0.000 0.545 350 N N -1.865 116.833 118.700 -0.002 0.000 2.430 350 N HA 0.481 5.222 4.740 0.001 0.000 0.298 350 N C 0.787 176.300 175.510 0.004 0.000 1.130 350 N CA 0.832 53.883 53.050 0.002 0.000 0.894 350 N CB 1.674 40.158 38.487 -0.004 0.000 1.209 350 N HN 1.098 nan 8.380 nan 0.000 0.503 351 A N 1.308 124.134 122.820 0.009 0.000 3.669 351 A HA -0.322 3.999 4.320 0.001 0.000 0.348 351 A C 0.524 178.118 177.584 0.016 0.000 1.734 351 A CA 1.567 53.611 52.037 0.010 0.000 0.908 351 A CB -2.369 16.633 19.000 0.002 0.000 1.468 351 A HN 0.653 nan 8.150 nan 0.000 0.604 352 L N 0.000 121.224 121.223 0.002 0.000 2.949 352 L HA 0.000 4.341 4.340 0.001 0.000 0.249 352 L CA 0.000 54.837 54.840 -0.006 0.000 0.813 352 L CB 0.000 42.036 42.059 -0.039 0.000 0.961 352 L HN 0.000 nan 8.230 nan 0.000 0.502