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 3a0b_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 0.002 0.000 0.244 13 G C 0.000 175.031 174.900 0.218 0.000 0.946 13 G CA 0.000 45.231 45.100 0.218 0.000 0.502 14 W N 0.309 121.685 121.300 0.127 0.000 2.296 14 W HA -0.208 4.453 4.660 0.001 0.000 0.296 14 W C 1.293 177.925 176.519 0.190 0.000 1.220 14 W CA 1.118 58.539 57.345 0.127 0.000 1.223 14 W CB -1.100 28.431 29.460 0.118 0.000 1.139 14 W HN 0.243 nan 8.180 nan 0.000 0.534 15 F N 3.091 122.552 119.950 -0.815 0.000 2.171 15 F HA -0.172 4.356 4.527 0.001 0.000 0.300 15 F C 1.935 177.596 175.800 -0.231 0.000 1.090 15 F CA 2.033 59.576 58.000 -0.762 0.000 1.293 15 F CB -0.735 37.908 39.000 -0.596 0.000 1.013 15 F HN -0.190 nan 8.300 nan 0.000 0.486 16 D N 0.205 120.391 120.400 -0.357 0.000 2.323 16 D HA -0.031 4.610 4.640 0.002 0.000 0.209 16 D C 2.467 178.641 176.300 -0.210 0.000 0.973 16 D CA 0.824 54.608 54.000 -0.361 0.000 0.874 16 D CB 0.164 40.853 40.800 -0.184 0.000 0.930 16 D HN 0.381 nan 8.370 nan 0.000 0.521 17 I N 0.675 121.186 120.570 -0.099 0.000 2.193 17 I HA -0.222 3.949 4.170 0.002 0.000 0.240 17 I C 2.400 178.493 176.117 -0.040 0.000 1.084 17 I CA 0.515 61.807 61.300 -0.013 0.000 1.365 17 I CB -0.080 37.979 38.000 0.098 0.000 1.064 17 I HN -0.003 nan 8.210 nan 0.000 0.410 18 L N 1.458 122.637 121.223 -0.074 0.000 1.976 18 L HA -0.263 4.078 4.340 0.002 0.000 0.209 18 L C 2.111 178.748 176.870 -0.389 0.000 1.071 18 L CA 2.447 57.212 54.840 -0.125 0.000 0.746 18 L CB -0.903 41.113 42.059 -0.071 0.000 0.890 18 L HN 0.314 nan 8.230 nan 0.000 0.432 19 D N -0.598 119.457 120.400 -0.576 0.000 2.177 19 D HA -0.304 4.337 4.640 0.002 0.000 0.189 19 D C 1.735 177.741 176.300 -0.490 0.000 1.002 19 D CA 2.095 55.608 54.000 -0.812 0.000 0.845 19 D CB -0.351 40.081 40.800 -0.612 0.000 0.960 19 D HN 0.496 nan 8.370 nan 0.000 0.447 20 D N -0.242 119.992 120.400 -0.276 0.000 2.303 20 D HA -0.239 4.402 4.640 0.002 0.000 0.190 20 D C 1.675 177.972 176.300 -0.005 0.000 1.011 20 D CA 1.539 55.466 54.000 -0.122 0.000 0.860 20 D CB -1.021 39.743 40.800 -0.060 0.000 0.961 20 D HN 0.623 nan 8.370 nan 0.000 0.453 21 W N 1.480 122.660 121.300 -0.200 0.000 2.260 21 W HA -0.270 4.391 4.660 0.002 0.000 0.326 21 W C 1.919 178.322 176.519 -0.193 0.000 1.229 21 W CA 0.828 58.075 57.345 -0.163 0.000 1.190 21 W CB -0.651 28.724 29.460 -0.141 0.000 1.177 21 W HN -0.010 nan 8.180 nan 0.000 0.457 22 L N 1.358 122.171 121.223 -0.683 0.000 2.306 22 L HA -0.395 3.945 4.340 0.002 0.000 0.249 22 L C 1.998 178.533 176.870 -0.557 0.000 1.112 22 L CA 2.620 56.865 54.840 -0.992 0.000 0.829 22 L CB -1.897 39.597 42.059 -0.941 0.000 0.975 22 L HN 0.175 nan 8.230 nan 0.000 0.429 23 K N 0.924 121.136 120.400 -0.313 0.000 2.942 23 K HA -0.014 4.307 4.320 0.002 0.000 0.249 23 K C 0.379 176.937 176.600 -0.070 0.000 0.911 23 K CA 0.662 56.943 56.287 -0.009 0.000 1.100 23 K CB -0.620 31.816 32.500 -0.107 0.000 0.952 23 K HN 0.211 nan 8.250 nan 0.000 0.467 24 R N 1.853 122.369 120.500 0.026 0.000 2.196 24 R HA 0.017 4.358 4.340 0.002 0.000 0.340 24 R C -0.521 175.850 176.300 0.118 0.000 1.043 24 R CA -0.365 55.796 56.100 0.102 0.000 0.883 24 R CB 0.473 30.936 30.300 0.272 0.000 1.078 24 R HN 0.322 nan 8.270 nan 0.000 0.462 25 D N 4.455 124.845 120.400 -0.016 0.000 3.266 25 D HA -0.158 4.483 4.640 0.002 0.000 0.229 25 D C 0.357 176.716 176.300 0.098 0.000 1.072 25 D CA 0.722 54.709 54.000 -0.022 0.000 1.690 25 D CB 0.236 40.999 40.800 -0.062 0.000 1.185 25 D HN 0.282 nan 8.370 nan 0.000 0.513 26 R N 0.199 120.812 120.500 0.188 0.000 3.213 26 R HA -0.031 4.310 4.340 0.002 0.000 0.188 26 R C 1.410 177.855 176.300 0.241 0.000 0.931 26 R CA -0.314 55.926 56.100 0.234 0.000 1.218 26 R CB -0.697 29.777 30.300 0.289 0.000 0.742 26 R HN 0.276 nan 8.270 nan 0.000 0.484 27 F N 0.113 120.121 119.950 0.098 0.000 2.179 27 F HA 0.064 4.592 4.527 0.002 0.000 0.292 27 F C 0.839 176.700 175.800 0.102 0.000 1.089 27 F CA 0.703 58.751 58.000 0.079 0.000 1.295 27 F CB 0.156 39.195 39.000 0.064 0.000 1.041 27 F HN 0.006 nan 8.300 nan 0.000 0.487 28 V N 3.343 123.255 119.914 -0.003 0.000 2.266 28 V HA 0.266 4.387 4.120 0.002 0.000 0.271 28 V C -0.741 175.412 176.094 0.098 0.000 1.032 28 V CA -1.123 61.137 62.300 -0.066 0.000 0.806 28 V CB -0.430 31.373 31.823 -0.033 0.000 1.052 28 V HN 0.157 nan 8.190 nan 0.000 0.449 29 F N 6.452 126.371 119.950 -0.051 0.000 2.517 29 F HA 0.004 4.532 4.527 0.001 0.000 0.398 29 F C 0.693 176.448 175.800 -0.075 0.000 1.005 29 F CA 1.102 59.065 58.000 -0.061 0.000 1.221 29 F CB 0.427 39.387 39.000 -0.066 0.000 0.936 29 F HN 0.344 nan 8.300 nan 0.000 0.557 30 V N 4.856 124.563 119.914 -0.345 0.000 2.913 30 V HA 0.725 4.846 4.120 0.002 0.000 0.193 30 V C 1.289 176.701 176.094 -1.138 0.000 1.208 30 V CA 0.392 62.268 62.300 -0.707 0.000 1.335 30 V CB -0.939 30.478 31.823 -0.676 0.000 1.011 30 V HN 1.488 nan 8.190 nan 0.000 0.493 31 G N -2.254 106.091 108.800 -0.759 0.000 2.541 31 G HA2 -0.164 3.797 3.960 0.002 0.000 0.686 31 G HA3 -0.164 3.797 3.960 0.002 0.000 0.686 31 G C -0.373 174.358 174.900 -0.283 0.000 1.286 31 G CA -0.000 44.785 45.100 -0.525 0.000 0.894 31 G HN 0.401 nan 8.290 nan 0.000 0.575 32 W N 0.564 121.767 121.300 -0.161 0.000 2.355 32 W HA -0.046 4.615 4.660 0.002 0.000 0.309 32 W C 3.158 179.610 176.519 -0.113 0.000 1.206 32 W CA 2.183 59.459 57.345 -0.117 0.000 1.284 32 W CB -0.206 29.226 29.460 -0.048 0.000 1.145 32 W HN 0.958 nan 8.180 nan 0.000 0.502 33 S N 0.353 116.132 115.700 0.133 0.000 2.392 33 S HA -0.214 4.256 4.470 0.002 0.000 0.232 33 S C 2.018 176.637 174.600 0.032 0.000 1.041 33 S CA 1.624 59.851 58.200 0.046 0.000 1.026 33 S CB -1.473 61.703 63.200 -0.039 0.000 0.845 33 S HN 0.304 nan 8.310 nan 0.000 0.465 34 G N 2.142 110.916 108.800 -0.044 0.000 2.517 34 G HA2 -0.177 3.784 3.960 0.002 0.000 0.222 34 G HA3 -0.177 3.784 3.960 0.002 0.000 0.222 34 G C 1.365 176.284 174.900 0.032 0.000 1.109 34 G CA 1.176 46.278 45.100 0.004 0.000 0.746 34 G HN 0.727 nan 8.290 nan 0.000 0.576 35 I N -0.670 119.912 120.570 0.020 0.000 3.111 35 I HA 0.114 4.285 4.170 0.002 0.000 0.272 35 I C 2.140 178.278 176.117 0.035 0.000 1.268 35 I CA 0.253 61.569 61.300 0.027 0.000 1.467 35 I CB -0.088 37.949 38.000 0.062 0.000 1.087 35 I HN 0.220 nan 8.210 nan 0.000 0.467 36 L N 0.209 121.463 121.223 0.053 0.000 2.590 36 L HA 0.213 4.554 4.340 0.002 0.000 0.181 36 L C 1.813 178.728 176.870 0.075 0.000 1.134 36 L CA 0.861 55.726 54.840 0.041 0.000 0.850 36 L CB -0.909 41.173 42.059 0.039 0.000 1.172 36 L HN 0.034 nan 8.230 nan 0.000 0.498 37 L N 0.440 121.715 121.223 0.087 0.000 1.980 37 L HA -0.284 4.057 4.340 0.002 0.000 0.232 37 L C 2.312 179.206 176.870 0.039 0.000 1.092 37 L CA 2.676 57.555 54.840 0.065 0.000 0.808 37 L CB -1.403 40.677 42.059 0.034 0.000 0.908 37 L HN 0.331 nan 8.230 nan 0.000 0.442 38 F N 0.350 120.288 119.950 -0.021 0.000 2.087 38 F HA -0.211 4.317 4.527 0.001 0.000 0.299 38 F C -0.174 175.627 175.800 0.002 0.000 1.100 38 F CA 2.759 60.745 58.000 -0.023 0.000 1.226 38 F CB -2.063 36.887 39.000 -0.084 0.000 0.983 38 F HN 0.316 nan 8.300 nan 0.000 0.479 39 P HA -0.130 nan 4.420 nan 0.000 0.212 39 P C 1.721 179.063 177.300 0.070 0.000 1.180 39 P CA 2.122 65.275 63.100 0.088 0.000 0.902 39 P CB -0.401 31.308 31.700 0.015 0.000 0.778 40 C N 0.776 120.069 119.300 -0.013 0.000 2.398 40 C HA -0.042 4.419 4.460 0.002 0.000 0.276 40 C C 3.096 178.102 174.990 0.026 0.000 1.222 40 C CA 1.184 60.166 59.018 -0.060 0.000 1.746 40 C CB -2.153 25.620 27.740 0.056 0.000 2.039 40 C HN 0.290 nan 8.230 nan 0.000 0.470 41 A N -1.838 120.999 122.820 0.030 0.000 2.259 41 A HA -0.069 4.252 4.320 0.002 0.000 0.212 41 A C 1.628 179.246 177.584 0.058 0.000 1.178 41 A CA 1.185 53.215 52.037 -0.013 0.000 0.734 41 A CB -0.602 18.341 19.000 -0.095 0.000 0.774 41 A HN 0.760 nan 8.150 nan 0.000 0.481 42 Y N -0.565 119.723 120.300 -0.019 0.000 2.583 42 Y HA 0.166 4.717 4.550 0.001 0.000 0.270 42 Y C 1.601 177.554 175.900 0.089 0.000 1.113 42 Y CA 0.404 58.523 58.100 0.032 0.000 1.307 42 Y CB 0.024 38.519 38.460 0.058 0.000 1.369 42 Y HN 0.129 nan 8.280 nan 0.000 0.506 43 L N 0.873 122.171 121.223 0.125 0.000 2.450 43 L HA -0.068 4.273 4.340 0.002 0.000 0.224 43 L C 2.128 179.196 176.870 0.330 0.000 1.149 43 L CA 1.555 56.523 54.840 0.214 0.000 0.816 43 L CB -2.672 39.607 42.059 0.367 0.000 0.932 43 L HN 0.413 nan 8.230 nan 0.000 0.449 44 A N 0.457 123.391 122.820 0.190 0.000 1.849 44 A HA -0.044 4.277 4.320 0.002 0.000 0.214 44 A C 2.175 179.784 177.584 0.041 0.000 1.269 44 A CA 0.706 52.824 52.037 0.136 0.000 0.605 44 A CB -0.899 18.120 19.000 0.033 0.000 0.937 44 A HN 0.255 nan 8.150 nan 0.000 0.461 45 L N 0.388 121.596 121.223 -0.025 0.000 2.064 45 L HA -0.202 4.139 4.340 0.002 0.000 0.216 45 L C 2.052 178.951 176.870 0.047 0.000 1.077 45 L CA 3.071 57.892 54.840 -0.033 0.000 0.766 45 L CB -1.791 40.227 42.059 -0.069 0.000 0.890 45 L HN 0.414 nan 8.230 nan 0.000 0.435 46 G N -0.467 108.296 108.800 -0.061 0.000 2.637 46 G HA2 -0.219 3.742 3.960 0.002 0.000 0.215 46 G HA3 -0.219 3.742 3.960 0.002 0.000 0.215 46 G C 1.571 176.496 174.900 0.041 0.000 1.289 46 G CA 1.131 46.179 45.100 -0.087 0.000 0.816 46 G HN 0.558 nan 8.290 nan 0.000 0.580 47 G N 0.090 108.918 108.800 0.046 0.000 2.656 47 G HA2 -0.384 3.576 3.960 0.002 0.000 0.223 47 G HA3 -0.384 3.576 3.960 0.002 0.000 0.223 47 G C 1.547 176.414 174.900 -0.055 0.000 1.130 47 G CA 1.470 46.538 45.100 -0.052 0.000 0.758 47 G HN 0.524 nan 8.290 nan 0.000 0.608 48 W N 1.156 122.365 121.300 -0.152 0.000 2.304 48 W HA -0.125 4.535 4.660 0.002 0.000 0.328 48 W C 2.505 178.978 176.519 -0.077 0.000 1.242 48 W CA 2.035 59.291 57.345 -0.148 0.000 1.243 48 W CB -0.757 28.622 29.460 -0.135 0.000 1.170 48 W HN 0.167 nan 8.180 nan 0.000 0.460 49 L N 0.203 121.500 121.223 0.123 0.000 2.081 49 L HA -0.319 4.022 4.340 0.002 0.000 0.212 49 L C 2.466 179.281 176.870 -0.091 0.000 1.080 49 L CA 2.120 56.944 54.840 -0.027 0.000 0.754 49 L CB -1.444 40.767 42.059 0.254 0.000 0.893 49 L HN 0.053 nan 8.230 nan 0.000 0.433 50 T N -0.670 113.879 114.554 -0.009 0.000 2.708 50 T HA -0.151 4.200 4.350 0.002 0.000 0.266 50 T C 1.778 176.514 174.700 0.060 0.000 1.037 50 T CA 1.535 63.690 62.100 0.091 0.000 1.146 50 T CB -0.591 68.317 68.868 0.065 0.000 0.865 50 T HN 0.581 nan 8.240 nan 0.000 0.435 51 G N 0.587 109.309 108.800 -0.131 0.000 2.453 51 G HA2 -0.108 3.853 3.960 0.002 0.000 0.215 51 G HA3 -0.108 3.853 3.960 0.002 0.000 0.215 51 G C 1.691 176.383 174.900 -0.346 0.000 1.147 51 G CA 1.024 46.013 45.100 -0.185 0.000 0.802 51 G HN 0.429 nan 8.290 nan 0.000 0.535 52 T N 0.754 114.954 114.554 -0.589 0.000 2.737 52 T HA -0.190 4.161 4.350 0.002 0.000 0.269 52 T C 2.522 176.679 174.700 -0.905 0.000 1.040 52 T CA 2.158 63.708 62.100 -0.917 0.000 1.142 52 T CB -0.329 67.742 68.868 -1.328 0.000 0.861 52 T HN 0.565 nan 8.240 nan 0.000 0.456 53 T N -2.052 112.204 114.554 -0.497 0.000 3.023 53 T HA 0.313 4.664 4.350 0.002 0.000 0.253 53 T C 1.020 175.366 174.700 -0.591 0.000 1.038 53 T CA -0.244 61.633 62.100 -0.372 0.000 0.962 53 T CB -0.028 68.727 68.868 -0.188 0.000 1.018 53 T HN 0.283 nan 8.240 nan 0.000 0.521 54 F N 0.713 120.606 119.950 -0.095 0.000 2.767 54 F HA 0.462 4.990 4.527 0.001 0.000 0.329 54 F C 0.291 176.059 175.800 -0.052 0.000 0.912 54 F CA -0.543 57.433 58.000 -0.040 0.000 1.115 54 F CB 0.895 39.895 39.000 0.000 0.000 0.936 54 F HN -0.044 nan 8.300 nan 0.000 0.624 55 V N 0.242 120.200 119.914 0.074 0.000 2.539 55 V HA 0.473 4.594 4.120 0.002 0.000 0.292 55 V C 0.292 176.365 176.094 -0.034 0.000 1.045 55 V CA -0.713 61.594 62.300 0.011 0.000 0.945 55 V CB 1.447 33.239 31.823 -0.052 0.000 0.993 55 V HN 0.076 nan 8.190 nan 0.000 0.464 56 T N 1.685 116.253 114.554 0.024 0.000 2.902 56 T HA 0.320 4.671 4.350 0.002 0.000 0.283 56 T C 0.813 175.574 174.700 0.103 0.000 1.009 56 T CA -0.231 61.916 62.100 0.078 0.000 1.051 56 T CB 1.444 70.419 68.868 0.178 0.000 0.999 56 T HN 0.734 nan 8.240 nan 0.000 0.474 57 S N 3.197 118.949 115.700 0.088 0.000 2.539 57 S HA 0.077 4.547 4.470 0.002 0.000 0.221 57 S C 1.347 176.036 174.600 0.148 0.000 0.987 57 S CA -0.665 57.555 58.200 0.033 0.000 0.929 57 S CB -0.070 63.034 63.200 -0.160 0.000 0.832 57 S HN 0.839 nan 8.310 nan 0.000 0.492 58 W N 1.736 123.054 121.300 0.029 0.000 2.337 58 W HA -0.221 4.440 4.660 0.002 0.000 0.272 58 W C -0.220 176.168 176.519 -0.218 0.000 1.203 58 W CA 1.162 58.452 57.345 -0.092 0.000 1.165 58 W CB -0.299 29.061 29.460 -0.167 0.000 1.133 58 W HN 0.440 nan 8.180 nan 0.000 0.571 59 Y N -0.005 120.362 120.300 0.112 0.000 2.458 59 Y HA 0.026 4.577 4.550 0.001 0.000 0.256 59 Y C 2.280 178.155 175.900 -0.041 0.000 1.159 59 Y CA 1.414 59.537 58.100 0.038 0.000 1.261 59 Y CB -0.352 38.161 38.460 0.088 0.000 1.119 59 Y HN -0.071 nan 8.280 nan 0.000 0.524 60 T N -5.669 108.923 114.554 0.062 0.000 3.028 60 T HA 0.125 4.476 4.350 0.002 0.000 0.250 60 T C 0.625 175.311 174.700 -0.024 0.000 0.979 60 T CA 0.413 62.522 62.100 0.015 0.000 1.004 60 T CB -0.009 68.870 68.868 0.018 0.000 1.120 60 T HN 0.132 nan 8.240 nan 0.000 0.482 61 H N 0.570 119.482 119.070 -0.263 0.000 2.885 61 H HA 0.559 5.115 4.556 0.001 0.000 0.254 61 H C 1.510 176.662 175.328 -0.294 0.000 1.185 61 H CA -0.837 55.056 56.048 -0.258 0.000 1.029 61 H CB 0.301 29.901 29.762 -0.270 0.000 1.743 61 H HN 0.490 nan 8.280 nan 0.000 0.632 62 G N 1.340 109.931 108.800 -0.349 0.000 2.439 62 G HA2 -0.301 3.659 3.960 0.002 0.000 0.305 62 G HA3 -0.301 3.659 3.960 0.002 0.000 0.305 62 G C 0.069 174.634 174.900 -0.559 0.000 0.966 62 G CA 1.120 45.692 45.100 -0.881 0.000 0.890 62 G HN 0.435 nan 8.290 nan 0.000 0.513 63 L N -1.022 120.142 121.223 -0.097 0.000 2.309 63 L HA 0.858 5.198 4.340 0.002 0.000 0.261 63 L C 0.460 177.446 176.870 0.193 0.000 1.021 63 L CA -0.818 54.065 54.840 0.072 0.000 0.823 63 L CB 1.785 43.857 42.059 0.022 0.000 1.366 63 L HN 0.239 nan 8.230 nan 0.000 0.423 64 A N 1.311 124.231 122.820 0.166 0.000 2.331 64 A HA 0.590 4.911 4.320 0.002 0.000 0.283 64 A C 0.052 177.632 177.584 -0.007 0.000 1.142 64 A CA -0.151 51.947 52.037 0.103 0.000 0.812 64 A CB 0.990 20.036 19.000 0.077 0.000 1.074 64 A HN 0.846 nan 8.150 nan 0.000 0.497 65 S N 0.826 116.494 115.700 -0.053 0.000 3.049 65 S HA 0.169 4.640 4.470 0.002 0.000 0.182 65 S C 1.275 175.729 174.600 -0.243 0.000 0.725 65 S CA 0.498 58.605 58.200 -0.155 0.000 0.811 65 S CB -0.693 62.410 63.200 -0.161 0.000 0.801 65 S HN 1.008 nan 8.310 nan 0.000 0.627 66 S N 0.459 116.013 115.700 -0.243 0.000 2.540 66 S HA -0.048 4.422 4.470 0.002 0.000 0.272 66 S C 0.694 175.131 174.600 -0.272 0.000 1.357 66 S CA 0.061 58.063 58.200 -0.330 0.000 1.011 66 S CB -0.165 62.925 63.200 -0.182 0.000 0.852 66 S HN 0.345 nan 8.310 nan 0.000 0.535 67 Y N 1.904 122.099 120.300 -0.176 0.000 2.373 67 Y HA 0.054 4.605 4.550 0.002 0.000 0.293 67 Y C 2.009 177.832 175.900 -0.128 0.000 1.129 67 Y CA 0.609 58.625 58.100 -0.140 0.000 1.226 67 Y CB -0.488 37.874 38.460 -0.164 0.000 1.000 67 Y HN 0.576 nan 8.280 nan 0.000 0.549 68 L N 0.304 121.515 121.223 -0.021 0.000 2.046 68 L HA -0.229 4.112 4.340 0.002 0.000 0.208 68 L C 1.880 178.746 176.870 -0.007 0.000 1.077 68 L CA 1.646 56.471 54.840 -0.025 0.000 0.747 68 L CB -0.219 41.826 42.059 -0.022 0.000 0.896 68 L HN 0.305 nan 8.230 nan 0.000 0.432 69 E N -0.709 119.480 120.200 -0.017 0.000 2.333 69 E HA -0.111 4.240 4.350 0.002 0.000 0.198 69 E C 1.472 178.069 176.600 -0.005 0.000 1.007 69 E CA 0.728 57.115 56.400 -0.021 0.000 0.845 69 E CB 0.021 29.708 29.700 -0.023 0.000 0.766 69 E HN 0.738 nan 8.360 nan 0.000 0.507 70 G N 0.606 109.415 108.800 0.015 0.000 2.284 70 G HA2 -0.247 3.714 3.960 0.002 0.000 0.201 70 G HA3 -0.247 3.714 3.960 0.002 0.000 0.201 70 G C 0.536 175.468 174.900 0.053 0.000 0.998 70 G CA -0.177 44.941 45.100 0.029 0.000 0.651 70 G HN 0.313 nan 8.290 nan 0.000 0.489 71 C N 1.009 120.335 119.300 0.045 0.000 2.674 71 C HA 0.393 4.854 4.460 0.002 0.000 0.405 71 C C 1.196 176.267 174.990 0.136 0.000 1.285 71 C CA 1.145 60.193 59.018 0.050 0.000 1.845 71 C CB -0.289 27.434 27.740 -0.029 0.000 2.689 71 C HN 0.734 nan 8.230 nan 0.000 0.643 72 N N 0.179 118.954 118.700 0.126 0.000 2.489 72 N HA 0.312 5.053 4.740 0.002 0.000 0.284 72 N C 0.637 176.320 175.510 0.289 0.000 1.158 72 N CA -0.683 52.487 53.050 0.200 0.000 0.965 72 N CB 0.313 38.884 38.487 0.140 0.000 1.195 72 N HN 0.549 nan 8.380 nan 0.000 0.506 73 F N 2.390 122.495 119.950 0.257 0.000 2.063 73 F HA -0.279 4.249 4.527 0.002 0.000 0.298 73 F C 1.285 177.186 175.800 0.168 0.000 1.105 73 F CA 1.806 60.010 58.000 0.341 0.000 1.215 73 F CB -0.444 38.674 39.000 0.197 0.000 0.972 73 F HN 0.534 nan 8.300 nan 0.000 0.483 74 L N -0.309 120.913 121.223 -0.002 0.000 2.017 74 L HA -0.185 4.155 4.340 0.002 0.000 0.208 74 L C 2.323 179.063 176.870 -0.216 0.000 1.073 74 L CA 1.896 56.612 54.840 -0.207 0.000 0.745 74 L CB -1.822 40.232 42.059 -0.009 0.000 0.894 74 L HN 0.358 nan 8.230 nan 0.000 0.432 75 T N -2.825 111.676 114.554 -0.087 0.000 3.284 75 T HA 0.193 4.544 4.350 0.002 0.000 0.252 75 T C 0.445 175.068 174.700 -0.129 0.000 1.144 75 T CA -0.185 61.864 62.100 -0.084 0.000 1.021 75 T CB -0.577 68.282 68.868 -0.015 0.000 0.984 75 T HN -0.018 nan 8.240 nan 0.000 0.545 76 V N 1.153 120.944 119.914 -0.205 0.000 2.834 76 V HA 0.896 5.017 4.120 0.002 0.000 0.313 76 V C 0.267 176.180 176.094 -0.302 0.000 1.060 76 V CA -0.304 61.807 62.300 -0.316 0.000 0.989 76 V CB 1.165 32.650 31.823 -0.564 0.000 1.041 76 V HN 0.805 nan 8.190 nan 0.000 0.459 77 A N 2.290 124.914 122.820 -0.326 0.000 2.517 77 A HA 0.557 4.878 4.320 0.002 0.000 0.296 77 A C -1.452 176.004 177.584 -0.213 0.000 0.983 77 A CA -0.471 51.430 52.037 -0.227 0.000 0.634 77 A CB 0.845 19.780 19.000 -0.108 0.000 1.341 77 A HN 0.654 nan 8.150 nan 0.000 0.438 78 V N 2.518 122.380 119.914 -0.088 0.000 2.221 78 V HA 0.298 4.419 4.120 0.002 0.000 0.258 78 V C 0.713 176.852 176.094 0.075 0.000 1.179 78 V CA -0.105 62.166 62.300 -0.048 0.000 1.022 78 V CB 0.198 32.008 31.823 -0.021 0.000 1.228 78 V HN 0.780 nan 8.190 nan 0.000 0.487 79 S N 3.460 119.083 115.700 -0.129 0.000 2.546 79 S HA 0.090 4.561 4.470 0.002 0.000 0.290 79 S C 1.077 175.515 174.600 -0.270 0.000 1.290 79 S CA 0.013 58.017 58.200 -0.326 0.000 1.069 79 S CB 0.415 63.184 63.200 -0.718 0.000 0.846 79 S HN 0.965 nan 8.310 nan 0.000 0.495 80 T N 3.089 117.431 114.554 -0.353 0.000 2.785 80 T HA 0.112 4.463 4.350 0.002 0.000 0.341 80 T C -2.096 172.343 174.700 -0.434 0.000 1.093 80 T CA -1.071 60.641 62.100 -0.646 0.000 1.103 80 T CB -0.274 68.098 68.868 -0.827 0.000 1.011 80 T HN 0.370 nan 8.240 nan 0.000 0.549 81 P HA 0.330 nan 4.420 nan 0.000 0.274 81 P C -0.329 176.859 177.300 -0.187 0.000 1.256 81 P CA -0.554 62.432 63.100 -0.189 0.000 0.795 81 P CB 0.363 32.004 31.700 -0.098 0.000 1.038 82 A N 1.599 124.354 122.820 -0.107 0.000 2.498 82 A HA -0.011 4.310 4.320 0.002 0.000 0.239 82 A C 1.680 179.290 177.584 0.043 0.000 1.068 82 A CA -0.256 51.743 52.037 -0.063 0.000 0.766 82 A CB -0.728 18.254 19.000 -0.030 0.000 1.003 82 A HN 0.759 nan 8.150 nan 0.000 0.497 83 N N 1.607 120.385 118.700 0.130 0.000 2.348 83 N HA -0.148 4.593 4.740 0.002 0.000 0.185 83 N C 1.167 176.657 175.510 -0.034 0.000 1.019 83 N CA 1.661 54.682 53.050 -0.048 0.000 0.880 83 N CB -0.149 37.994 38.487 -0.574 0.000 0.965 83 N HN 0.567 nan 8.380 nan 0.000 0.437 84 S N 0.497 116.185 115.700 -0.020 0.000 2.440 84 S HA -0.129 4.342 4.470 0.002 0.000 0.238 84 S C 1.784 176.377 174.600 -0.012 0.000 1.010 84 S CA 0.907 59.109 58.200 0.003 0.000 0.972 84 S CB -0.155 63.053 63.200 0.013 0.000 0.774 84 S HN 0.289 nan 8.310 nan 0.000 0.501 85 M N 0.656 120.254 119.600 -0.002 0.000 2.077 85 M HA 0.162 4.643 4.480 0.002 0.000 0.261 85 M C 1.671 177.951 176.300 -0.034 0.000 1.070 85 M CA 1.492 56.799 55.300 0.013 0.000 1.125 85 M CB -1.111 31.528 32.600 0.065 0.000 1.339 85 M HN 0.488 nan 8.290 nan 0.000 0.409 86 G N -1.608 107.129 108.800 -0.107 0.000 2.709 86 G HA2 -0.210 3.751 3.960 0.002 0.000 0.228 86 G HA3 -0.210 3.751 3.960 0.002 0.000 0.228 86 G C 0.128 174.749 174.900 -0.464 0.000 1.215 86 G CA -0.013 44.868 45.100 -0.364 0.000 1.003 86 G HN 0.444 nan 8.290 nan 0.000 0.584 87 H N 0.823 119.674 119.070 -0.364 0.000 2.923 87 H HA 0.476 5.033 4.556 0.001 0.000 0.268 87 H C 1.154 176.484 175.328 0.003 0.000 1.148 87 H CA 0.324 55.862 56.048 -0.850 0.000 1.146 87 H CB 0.132 29.335 29.762 -0.932 0.000 1.607 87 H HN 0.401 nan 8.280 nan 0.000 0.566 88 S N 2.949 118.771 115.700 0.204 0.000 2.593 88 S HA -0.034 4.437 4.470 0.002 0.000 0.300 88 S C 1.760 176.622 174.600 0.436 0.000 1.267 88 S CA -0.198 58.148 58.200 0.245 0.000 1.065 88 S CB 0.231 63.511 63.200 0.134 0.000 0.807 88 S HN 0.451 nan 8.310 nan 0.000 0.499 89 L N 2.631 124.065 121.223 0.351 0.000 2.713 89 L HA 0.303 4.644 4.340 0.002 0.000 0.245 89 L C 0.531 177.488 176.870 0.145 0.000 1.169 89 L CA 0.104 55.123 54.840 0.298 0.000 0.962 89 L CB -1.014 41.186 42.059 0.234 0.000 1.161 89 L HN 0.655 nan 8.230 nan 0.000 0.427 90 L N 1.053 122.357 121.223 0.135 0.000 4.060 90 L HA -0.248 4.093 4.340 0.002 0.000 0.467 90 L C 0.220 177.156 176.870 0.109 0.000 1.157 90 L CA -0.045 54.850 54.840 0.092 0.000 0.719 90 L CB -0.498 41.591 42.059 0.050 0.000 1.606 90 L HN 0.405 nan 8.230 nan 0.000 0.822 91 L N -0.081 121.061 121.223 -0.134 0.000 2.503 91 L HA -0.151 4.189 4.340 0.002 0.000 0.287 91 L C 1.339 177.932 176.870 -0.461 0.000 1.252 91 L CA 0.722 55.209 54.840 -0.588 0.000 0.835 91 L CB 0.112 41.419 42.059 -1.254 0.000 1.099 91 L HN 0.284 nan 8.230 nan 0.000 0.516 92 L N 1.704 122.424 121.223 -0.838 0.000 2.027 92 L HA -0.162 4.179 4.340 0.002 0.000 0.206 92 L C 1.637 178.461 176.870 -0.077 0.000 1.074 92 L CA 1.885 56.385 54.840 -0.567 0.000 0.745 92 L CB -0.843 40.962 42.059 -0.424 0.000 0.898 92 L HN 0.925 nan 8.230 nan 0.000 0.433 93 W N 0.198 121.479 121.300 -0.031 0.000 3.388 93 W HA 0.495 5.156 4.660 0.001 0.000 0.324 93 W C 0.894 177.451 176.519 0.063 0.000 1.250 93 W CA -0.510 56.845 57.345 0.017 0.000 1.809 93 W CB -1.270 28.194 29.460 0.006 0.000 1.083 93 W HN 0.116 nan 8.180 nan 0.000 0.685 94 G N 2.734 111.291 108.800 -0.406 0.000 2.441 94 G HA2 0.143 4.104 3.960 0.002 0.000 0.243 94 G HA3 0.143 4.104 3.960 0.002 0.000 0.243 94 G C -0.937 173.938 174.900 -0.041 0.000 1.281 94 G CA -0.936 44.012 45.100 -0.254 0.000 0.854 94 G HN -0.036 nan 8.290 nan 0.000 0.560 95 P HA -0.163 nan 4.420 nan 0.000 0.224 95 P C 1.135 178.460 177.300 0.041 0.000 1.142 95 P CA 1.078 64.199 63.100 0.035 0.000 0.778 95 P CB 0.350 32.071 31.700 0.035 0.000 0.764 96 E N 1.086 121.309 120.200 0.038 0.000 2.006 96 E HA -0.113 4.237 4.350 0.002 0.000 0.192 96 E C 2.070 178.712 176.600 0.070 0.000 0.993 96 E CA 1.597 58.027 56.400 0.050 0.000 0.808 96 E CB -1.291 28.439 29.700 0.050 0.000 0.764 96 E HN 0.253 nan 8.360 nan 0.000 0.449 97 A N 0.160 123.047 122.820 0.111 0.000 2.195 97 A HA -0.008 4.313 4.320 0.002 0.000 0.210 97 A C 1.026 178.684 177.584 0.123 0.000 1.165 97 A CA 0.642 52.767 52.037 0.146 0.000 0.806 97 A CB -0.153 19.017 19.000 0.284 0.000 0.847 97 A HN 0.306 nan 8.150 nan 0.000 0.482 98 Q N -2.690 117.171 119.800 0.101 0.000 2.284 98 Q HA -0.225 4.116 4.340 0.002 0.000 0.205 98 Q C 0.572 176.651 176.000 0.132 0.000 0.682 98 Q CA 0.871 56.734 55.803 0.101 0.000 1.401 98 Q CB -2.413 26.376 28.738 0.085 0.000 1.643 98 Q HN 1.823 nan 8.270 nan 0.000 0.717 99 G N 0.823 109.710 108.800 0.146 0.000 2.721 99 G HA2 0.073 4.034 3.960 0.002 0.000 0.462 99 G HA3 0.073 4.034 3.960 0.002 0.000 0.462 99 G C -1.095 173.888 174.900 0.139 0.000 1.062 99 G CA -0.150 45.049 45.100 0.165 0.000 1.233 99 G HN 0.187 nan 8.290 nan 0.000 0.545 100 D N 1.602 122.095 120.400 0.156 0.000 2.492 100 D HA 0.083 4.724 4.640 0.002 0.000 0.229 100 D C 0.979 177.450 176.300 0.285 0.000 1.345 100 D CA -0.498 53.614 54.000 0.186 0.000 0.912 100 D CB -0.083 40.810 40.800 0.155 0.000 1.526 100 D HN 0.197 nan 8.370 nan 0.000 0.505 101 F N 2.488 122.509 119.950 0.119 0.000 2.082 101 F HA -0.296 4.232 4.527 0.002 0.000 0.298 101 F C 1.954 177.915 175.800 0.267 0.000 1.091 101 F CA 2.453 60.583 58.000 0.216 0.000 1.230 101 F CB -0.419 38.637 39.000 0.093 0.000 0.983 101 F HN 0.331 nan 8.300 nan 0.000 0.485 102 T N -0.039 114.849 114.554 0.557 0.000 2.622 102 T HA -0.220 4.130 4.350 0.002 0.000 0.266 102 T C 2.061 176.856 174.700 0.158 0.000 1.047 102 T CA 2.000 64.313 62.100 0.355 0.000 1.159 102 T CB -0.190 68.794 68.868 0.194 0.000 0.863 102 T HN 0.180 nan 8.240 nan 0.000 0.422 103 R N -0.448 120.130 120.500 0.129 0.000 2.061 103 R HA -0.043 4.298 4.340 0.002 0.000 0.230 103 R C 2.075 178.396 176.300 0.036 0.000 1.140 103 R CA 1.677 57.803 56.100 0.042 0.000 0.940 103 R CB -0.643 29.694 30.300 0.062 0.000 0.839 103 R HN 0.537 nan 8.270 nan 0.000 0.429 104 W N 0.299 121.552 121.300 -0.078 0.000 2.303 104 W HA -0.343 4.318 4.660 0.001 0.000 0.287 104 W C 2.040 178.436 176.519 -0.205 0.000 1.213 104 W CA 1.282 58.555 57.345 -0.119 0.000 1.203 104 W CB -0.473 28.925 29.460 -0.104 0.000 1.136 104 W HN 0.243 nan 8.180 nan 0.000 0.547 105 C N 0.611 119.783 119.300 -0.213 0.000 2.486 105 C HA -0.104 4.357 4.460 0.002 0.000 0.279 105 C C 2.630 177.417 174.990 -0.339 0.000 1.302 105 C CA 1.793 60.551 59.018 -0.433 0.000 1.720 105 C CB -1.093 26.523 27.740 -0.207 0.000 2.030 105 C HN 0.503 nan 8.230 nan 0.000 0.490 106 Q N 0.309 119.971 119.800 -0.229 0.000 2.119 106 Q HA -0.030 4.311 4.340 0.002 0.000 0.201 106 Q C 1.750 177.634 176.000 -0.193 0.000 0.972 106 Q CA 1.134 56.789 55.803 -0.246 0.000 0.847 106 Q CB -0.268 28.245 28.738 -0.375 0.000 0.903 106 Q HN 0.636 nan 8.270 nan 0.000 0.433 107 L N 0.267 121.373 121.223 -0.196 0.000 2.737 107 L HA 0.066 4.407 4.340 0.002 0.000 0.246 107 L C 1.083 177.826 176.870 -0.212 0.000 1.153 107 L CA 0.490 55.240 54.840 -0.150 0.000 0.920 107 L CB -0.695 41.299 42.059 -0.108 0.000 1.090 107 L HN 0.507 nan 8.230 nan 0.000 0.430 108 G N -0.357 108.275 108.800 -0.281 0.000 2.234 108 G HA2 -0.347 3.614 3.960 0.002 0.000 0.260 108 G HA3 -0.347 3.614 3.960 0.002 0.000 0.260 108 G C 1.133 175.756 174.900 -0.463 0.000 0.987 108 G CA 0.399 45.325 45.100 -0.290 0.000 0.625 108 G HN 0.465 nan 8.290 nan 0.000 0.532 109 G N 1.096 109.428 108.800 -0.781 0.000 3.062 109 G HA2 -0.416 3.545 3.960 0.002 0.000 0.235 109 G HA3 -0.416 3.545 3.960 0.002 0.000 0.235 109 G C 1.790 176.148 174.900 -0.903 0.000 1.083 109 G CA 1.759 46.079 45.100 -1.301 0.000 0.728 109 G HN 1.076 nan 8.290 nan 0.000 0.669 110 L N -1.921 118.761 121.223 -0.901 0.000 2.127 110 L HA -0.090 4.251 4.340 0.002 0.000 0.211 110 L C 2.570 179.348 176.870 -0.152 0.000 1.089 110 L CA 1.464 55.984 54.840 -0.532 0.000 0.757 110 L CB -0.490 41.268 42.059 -0.502 0.000 0.899 110 L HN 0.486 nan 8.230 nan 0.000 0.434 111 W N 1.772 122.940 121.300 -0.221 0.000 2.282 111 W HA -0.297 4.364 4.660 0.001 0.000 0.325 111 W C 3.004 179.459 176.519 -0.108 0.000 1.211 111 W CA 3.050 60.350 57.345 -0.075 0.000 1.209 111 W CB -0.639 28.767 29.460 -0.089 0.000 1.185 111 W HN 0.255 nan 8.180 nan 0.000 0.454 112 T N -0.740 113.970 114.554 0.261 0.000 2.718 112 T HA -0.408 3.943 4.350 0.002 0.000 0.266 112 T C 1.541 176.160 174.700 -0.136 0.000 1.033 112 T CA 1.599 63.678 62.100 -0.034 0.000 1.151 112 T CB -1.351 67.497 68.868 -0.034 0.000 0.853 112 T HN 0.210 nan 8.240 nan 0.000 0.466 113 F N 2.433 122.259 119.950 -0.207 0.000 1.980 113 F HA 0.027 4.555 4.527 0.002 0.000 0.298 113 F C 2.288 177.855 175.800 -0.387 0.000 1.255 113 F CA 0.914 58.758 58.000 -0.260 0.000 1.179 113 F CB -0.819 38.161 39.000 -0.032 0.000 0.957 113 F HN 0.046 nan 8.300 nan 0.000 0.507 114 I N 0.681 121.372 120.570 0.202 0.000 2.188 114 I HA -0.489 3.681 4.170 0.002 0.000 0.246 114 I C 2.538 178.423 176.117 -0.387 0.000 1.033 114 I CA 1.823 63.021 61.300 -0.169 0.000 1.307 114 I CB -1.465 36.127 38.000 -0.681 0.000 1.005 114 I HN 0.439 nan 8.210 nan 0.000 0.421 115 A N 0.880 123.363 122.820 -0.561 0.000 1.858 115 A HA -0.159 4.162 4.320 0.002 0.000 0.216 115 A C 2.316 179.814 177.584 -0.144 0.000 1.190 115 A CA 1.678 53.509 52.037 -0.342 0.000 0.617 115 A CB -0.906 17.653 19.000 -0.735 0.000 0.827 115 A HN 0.422 nan 8.150 nan 0.000 0.443 116 L N -1.610 119.474 121.223 -0.233 0.000 2.083 116 L HA -0.212 4.129 4.340 0.002 0.000 0.209 116 L C 2.576 179.397 176.870 -0.081 0.000 1.083 116 L CA 1.686 56.423 54.840 -0.172 0.000 0.752 116 L CB -0.706 41.254 42.059 -0.165 0.000 0.899 116 L HN 0.564 nan 8.230 nan 0.000 0.433 117 H N -1.130 117.880 119.070 -0.099 0.000 2.357 117 H HA -0.087 4.470 4.556 0.001 0.000 0.301 117 H C 2.279 177.561 175.328 -0.077 0.000 1.082 117 H CA 0.640 56.659 56.048 -0.049 0.000 1.342 117 H CB -0.057 29.633 29.762 -0.119 0.000 1.389 117 H HN 0.370 nan 8.280 nan 0.000 0.511 118 G N 0.413 109.185 108.800 -0.046 0.000 2.448 118 G HA2 -0.242 3.719 3.960 0.002 0.000 0.219 118 G HA3 -0.242 3.719 3.960 0.002 0.000 0.219 118 G C 1.842 176.502 174.900 -0.400 0.000 1.127 118 G CA 0.672 45.633 45.100 -0.232 0.000 0.766 118 G HN 0.463 nan 8.290 nan 0.000 0.552 119 A N 0.819 123.436 122.820 -0.338 0.000 1.851 119 A HA 0.074 4.395 4.320 0.002 0.000 0.216 119 A C 2.073 179.447 177.584 -0.350 0.000 1.195 119 A CA 1.433 53.210 52.037 -0.433 0.000 0.622 119 A CB -0.622 18.151 19.000 -0.379 0.000 0.831 119 A HN 0.266 nan 8.150 nan 0.000 0.444 120 F N 0.455 120.381 119.950 -0.041 0.000 2.502 120 F HA 0.070 4.598 4.527 0.001 0.000 0.298 120 F C 2.482 178.276 175.800 -0.010 0.000 1.111 120 F CA 0.472 58.472 58.000 0.001 0.000 1.445 120 F CB -0.755 38.269 39.000 0.040 0.000 1.081 120 F HN 0.273 nan 8.300 nan 0.000 0.558 121 G N -0.569 108.284 108.800 0.090 0.000 2.408 121 G HA2 -0.142 3.819 3.960 0.002 0.000 0.215 121 G HA3 -0.142 3.819 3.960 0.002 0.000 0.215 121 G C 1.607 176.537 174.900 0.050 0.000 1.156 121 G CA 0.279 45.405 45.100 0.042 0.000 0.793 121 G HN 0.177 nan 8.290 nan 0.000 0.535 122 L N 0.956 122.146 121.223 -0.056 0.000 2.141 122 L HA 0.076 4.417 4.340 0.002 0.000 0.209 122 L C 2.658 179.658 176.870 0.217 0.000 1.094 122 L CA 0.714 55.574 54.840 0.033 0.000 0.763 122 L CB -0.340 41.537 42.059 -0.304 0.000 0.908 122 L HN 0.135 nan 8.230 nan 0.000 0.437 123 I N -0.915 119.735 120.570 0.133 0.000 2.130 123 I HA -0.124 4.047 4.170 0.002 0.000 0.234 123 I C 2.566 178.806 176.117 0.205 0.000 1.067 123 I CA 1.484 62.901 61.300 0.194 0.000 1.339 123 I CB -1.964 36.182 38.000 0.244 0.000 1.073 123 I HN 0.269 nan 8.210 nan 0.000 0.405 124 G N 0.462 109.375 108.800 0.188 0.000 2.507 124 G HA2 -0.339 3.622 3.960 0.002 0.000 0.221 124 G HA3 -0.339 3.622 3.960 0.002 0.000 0.221 124 G C 1.707 176.659 174.900 0.087 0.000 1.119 124 G CA 0.854 46.032 45.100 0.131 0.000 0.751 124 G HN 0.362 nan 8.290 nan 0.000 0.574 125 F N 0.122 120.048 119.950 -0.041 0.000 2.335 125 F HA 0.315 4.843 4.527 0.001 0.000 0.296 125 F C 2.515 178.141 175.800 -0.290 0.000 1.091 125 F CA 1.142 59.037 58.000 -0.175 0.000 1.399 125 F CB 0.008 38.879 39.000 -0.215 0.000 1.067 125 F HN 0.129 nan 8.300 nan 0.000 0.520 126 M N -0.363 119.253 119.600 0.026 0.000 2.175 126 M HA -0.137 4.344 4.480 0.002 0.000 0.264 126 M C 1.528 177.721 176.300 -0.178 0.000 1.063 126 M CA 1.221 56.459 55.300 -0.103 0.000 1.119 126 M CB -0.121 32.670 32.600 0.317 0.000 1.377 126 M HN 0.107 nan 8.290 nan 0.000 0.415 127 L N -0.097 121.126 121.223 0.000 0.000 2.275 127 L HA -0.127 4.213 4.340 0.002 0.000 0.215 127 L C 2.269 179.119 176.870 -0.034 0.000 1.119 127 L CA 1.310 56.209 54.840 0.097 0.000 0.790 127 L CB -1.596 40.539 42.059 0.127 0.000 0.919 127 L HN 0.352 nan 8.230 nan 0.000 0.443 128 R N 0.240 120.589 120.500 -0.253 0.000 2.237 128 R HA -0.116 4.225 4.340 0.002 0.000 0.219 128 R C 2.045 178.120 176.300 -0.374 0.000 1.080 128 R CA 1.106 56.984 56.100 -0.370 0.000 0.995 128 R CB -0.000 29.890 30.300 -0.682 0.000 0.875 128 R HN 0.455 nan 8.270 nan 0.000 0.462 129 Q N -1.664 117.887 119.800 -0.414 0.000 2.178 129 Q HA 0.121 4.462 4.340 0.002 0.000 0.195 129 Q C 1.708 177.651 176.000 -0.095 0.000 0.960 129 Q CA 1.027 56.629 55.803 -0.334 0.000 0.843 129 Q CB -0.119 28.333 28.738 -0.477 0.000 0.927 129 Q HN 0.299 nan 8.270 nan 0.000 0.487 130 F N 1.578 121.484 119.950 -0.073 0.000 2.154 130 F HA -0.273 4.255 4.527 0.001 0.000 0.301 130 F C 2.287 178.089 175.800 0.003 0.000 1.087 130 F CA 0.957 58.947 58.000 -0.018 0.000 1.274 130 F CB 0.160 39.163 39.000 0.005 0.000 1.009 130 F HN 0.230 nan 8.300 nan 0.000 0.485 131 E N 0.971 121.297 120.200 0.210 0.000 1.998 131 E HA -0.206 4.145 4.350 0.002 0.000 0.196 131 E C 2.164 178.854 176.600 0.150 0.000 1.003 131 E CA 1.580 58.094 56.400 0.190 0.000 0.829 131 E CB -0.206 29.631 29.700 0.228 0.000 0.777 131 E HN 0.249 nan 8.360 nan 0.000 0.460 132 I N 1.078 121.746 120.570 0.163 0.000 2.065 132 I HA -0.383 3.788 4.170 0.002 0.000 0.236 132 I C 2.575 178.696 176.117 0.008 0.000 1.028 132 I CA 1.450 62.787 61.300 0.062 0.000 1.299 132 I CB -0.739 37.302 38.000 0.069 0.000 1.015 132 I HN 0.253 nan 8.210 nan 0.000 0.396 133 A N 0.244 123.075 122.820 0.018 0.000 2.093 133 A HA -0.283 4.038 4.320 0.002 0.000 0.222 133 A C 2.266 179.863 177.584 0.023 0.000 1.162 133 A CA 2.287 54.332 52.037 0.013 0.000 0.655 133 A CB -0.660 18.357 19.000 0.028 0.000 0.805 133 A HN 0.420 nan 8.150 nan 0.000 0.461 134 R N -0.539 119.989 120.500 0.046 0.000 2.140 134 R HA 0.233 4.573 4.340 0.002 0.000 0.213 134 R C 1.781 178.079 176.300 -0.002 0.000 1.059 134 R CA 0.957 57.074 56.100 0.030 0.000 1.000 134 R CB -0.562 29.768 30.300 0.049 0.000 0.910 134 R HN 0.498 nan 8.270 nan 0.000 0.455 135 L N -0.540 120.671 121.223 -0.019 0.000 1.993 135 L HA -0.070 4.271 4.340 0.002 0.000 0.206 135 L C 2.058 178.885 176.870 -0.072 0.000 1.074 135 L CA 1.077 55.879 54.840 -0.062 0.000 0.746 135 L CB -0.517 41.464 42.059 -0.130 0.000 0.896 135 L HN -0.026 nan 8.230 nan 0.000 0.435 136 V N 0.162 120.026 119.914 -0.082 0.000 2.688 136 V HA -0.130 3.991 4.120 0.002 0.000 0.256 136 V C 1.159 177.223 176.094 -0.049 0.000 1.084 136 V CA 1.261 63.518 62.300 -0.073 0.000 1.103 136 V CB -1.315 30.465 31.823 -0.072 0.000 0.688 136 V HN 0.768 nan 8.190 nan 0.000 0.480 137 G N 0.522 109.299 108.800 -0.038 0.000 2.756 137 G HA2 -0.028 3.933 3.960 0.002 0.000 0.272 137 G HA3 -0.028 3.933 3.960 0.002 0.000 0.272 137 G C -0.476 174.402 174.900 -0.036 0.000 1.128 137 G CA -0.041 45.039 45.100 -0.033 0.000 1.145 137 G HN 1.136 nan 8.290 nan 0.000 0.545 138 V N -1.778 118.115 119.914 -0.035 0.000 3.147 138 V HA 0.777 4.897 4.120 0.002 0.000 0.306 138 V C 0.576 176.622 176.094 -0.080 0.000 1.209 138 V CA -2.160 60.106 62.300 -0.056 0.000 1.023 138 V CB 1.638 33.433 31.823 -0.047 0.000 1.059 138 V HN 0.589 nan 8.190 nan 0.000 0.435 139 R N 2.528 122.926 120.500 -0.170 0.000 2.644 139 R HA 0.113 4.454 4.340 0.002 0.000 0.265 139 R C -1.884 174.319 176.300 -0.162 0.000 0.985 139 R CA -0.657 55.246 56.100 -0.328 0.000 1.097 139 R CB -0.099 29.736 30.300 -0.775 0.000 0.931 139 R HN 0.663 nan 8.270 nan 0.000 0.419 140 P HA 0.015 nan 4.420 nan 0.000 0.253 140 P C 0.100 177.568 177.300 0.280 0.000 1.508 140 P CA 0.190 63.423 63.100 0.221 0.000 0.883 140 P CB 0.077 32.070 31.700 0.490 0.000 1.519 141 Y N 0.280 120.607 120.300 0.045 0.000 2.574 141 Y HA -0.092 4.459 4.550 0.001 0.000 0.294 141 Y C 2.277 178.174 175.900 -0.006 0.000 1.142 141 Y CA -0.194 57.922 58.100 0.025 0.000 1.314 141 Y CB -1.471 37.009 38.460 0.034 0.000 0.991 141 Y HN 0.257 nan 8.280 nan 0.000 0.555 142 N N 0.006 118.771 118.700 0.108 0.000 2.124 142 N HA -0.127 4.614 4.740 0.002 0.000 0.189 142 N C 2.170 177.653 175.510 -0.045 0.000 1.050 142 N CA 1.067 54.128 53.050 0.018 0.000 0.848 142 N CB -0.075 38.385 38.487 -0.044 0.000 1.027 142 N HN 0.141 nan 8.380 nan 0.000 0.435 143 A N 1.208 123.894 122.820 -0.225 0.000 1.958 143 A HA -0.206 4.115 4.320 0.002 0.000 0.221 143 A C 2.176 179.627 177.584 -0.221 0.000 1.178 143 A CA 1.355 53.126 52.037 -0.442 0.000 0.642 143 A CB -0.894 17.358 19.000 -1.247 0.000 0.816 143 A HN 0.521 nan 8.150 nan 0.000 0.453 144 I N -0.308 120.199 120.570 -0.105 0.000 2.179 144 I HA -0.214 3.957 4.170 0.002 0.000 0.242 144 I C 2.630 178.774 176.117 0.044 0.000 1.088 144 I CA 1.506 62.829 61.300 0.038 0.000 1.357 144 I CB -0.249 37.823 38.000 0.119 0.000 1.051 144 I HN 0.301 nan 8.210 nan 0.000 0.409 145 A N -0.849 122.004 122.820 0.055 0.000 2.178 145 A HA -0.213 4.108 4.320 0.002 0.000 0.218 145 A C 2.018 179.700 177.584 0.163 0.000 1.157 145 A CA 1.015 53.091 52.037 0.065 0.000 0.689 145 A CB -1.086 17.952 19.000 0.063 0.000 0.787 145 A HN 0.495 nan 8.150 nan 0.000 0.465 146 F N 1.044 120.998 119.950 0.006 0.000 2.780 146 F HA -0.023 4.504 4.527 0.001 0.000 0.299 146 F C 2.480 178.350 175.800 0.117 0.000 1.146 146 F CA 0.555 58.585 58.000 0.050 0.000 1.428 146 F CB -0.176 38.850 39.000 0.043 0.000 1.115 146 F HN 0.348 nan 8.300 nan 0.000 0.583 147 S N 0.288 116.114 115.700 0.211 0.000 2.356 147 S HA -0.211 4.260 4.470 0.002 0.000 0.223 147 S C 2.481 177.421 174.600 0.567 0.000 1.032 147 S CA 0.974 59.398 58.200 0.374 0.000 1.005 147 S CB -1.207 62.163 63.200 0.284 0.000 0.867 147 S HN 0.313 nan 8.310 nan 0.000 0.449 148 A N 3.905 126.980 122.820 0.425 0.000 1.894 148 A HA -0.138 4.183 4.320 0.002 0.000 0.220 148 A C 0.642 178.274 177.584 0.080 0.000 1.237 148 A CA 2.248 54.530 52.037 0.408 0.000 0.660 148 A CB -2.043 17.054 19.000 0.161 0.000 0.835 148 A HN 0.666 nan 8.150 nan 0.000 0.461 149 P HA -0.081 nan 4.420 nan 0.000 0.216 149 P C 1.474 178.571 177.300 -0.340 0.000 1.153 149 P CA 0.923 63.836 63.100 -0.312 0.000 0.844 149 P CB -0.196 31.160 31.700 -0.574 0.000 0.787 150 I N 0.274 120.617 120.570 -0.378 0.000 2.361 150 I HA -0.177 3.994 4.170 0.002 0.000 0.251 150 I C 2.483 178.518 176.117 -0.136 0.000 1.133 150 I CA 1.026 62.188 61.300 -0.230 0.000 1.413 150 I CB -1.773 36.164 38.000 -0.104 0.000 1.073 150 I HN -0.079 nan 8.210 nan 0.000 0.424 151 A N 0.766 123.443 122.820 -0.237 0.000 1.824 151 A HA -0.204 4.117 4.320 0.002 0.000 0.215 151 A C 2.548 179.982 177.584 -0.251 0.000 1.209 151 A CA 2.118 53.876 52.037 -0.466 0.000 0.614 151 A CB -1.424 16.890 19.000 -1.143 0.000 0.852 151 A HN 0.200 nan 8.150 nan 0.000 0.447 152 V N -0.906 118.886 119.914 -0.203 0.000 2.242 152 V HA -0.350 3.771 4.120 0.002 0.000 0.257 152 V C 2.216 178.298 176.094 -0.021 0.000 1.073 152 V CA 3.226 65.477 62.300 -0.081 0.000 1.058 152 V CB -0.742 31.053 31.823 -0.046 0.000 0.664 152 V HN 0.634 nan 8.190 nan 0.000 0.451 153 F N -0.019 119.814 119.950 -0.194 0.000 2.102 153 F HA -0.117 4.411 4.527 0.001 0.000 0.298 153 F C 2.160 177.909 175.800 -0.085 0.000 1.105 153 F CA 2.323 60.172 58.000 -0.252 0.000 1.239 153 F CB -0.576 38.168 39.000 -0.427 0.000 0.991 153 F HN 0.068 nan 8.300 nan 0.000 0.474 154 V N -0.149 119.865 119.914 0.166 0.000 2.295 154 V HA -0.309 3.812 4.120 0.002 0.000 0.246 154 V C 2.499 178.601 176.094 0.013 0.000 1.049 154 V CA 2.176 64.540 62.300 0.106 0.000 1.024 154 V CB -1.057 30.805 31.823 0.066 0.000 0.648 154 V HN 0.396 nan 8.190 nan 0.000 0.447 155 S N -0.033 115.651 115.700 -0.026 0.000 2.368 155 S HA -0.118 4.353 4.470 0.002 0.000 0.225 155 S C 1.567 176.184 174.600 0.029 0.000 1.030 155 S CA 1.542 59.734 58.200 -0.013 0.000 0.999 155 S CB -0.133 63.036 63.200 -0.052 0.000 0.844 155 S HN 0.426 nan 8.310 nan 0.000 0.459 156 V N 0.295 120.221 119.914 0.020 0.000 3.421 156 V HA 0.289 4.410 4.120 0.002 0.000 0.316 156 V C 0.252 176.296 176.094 -0.082 0.000 1.347 156 V CA 0.619 62.901 62.300 -0.031 0.000 1.183 156 V CB -0.796 30.973 31.823 -0.090 0.000 1.092 156 V HN 0.378 nan 8.190 nan 0.000 0.433 157 F N -1.491 118.300 119.950 -0.265 0.000 2.938 157 F HA 0.382 4.910 4.527 0.001 0.000 0.370 157 F C 1.146 177.016 175.800 0.117 0.000 0.981 157 F CA 0.067 57.920 58.000 -0.246 0.000 1.108 157 F CB 0.495 38.910 39.000 -0.975 0.000 1.086 157 F HN -0.021 nan 8.300 nan 0.000 0.569 158 L N -0.739 120.646 121.223 0.269 0.000 2.775 158 L HA 0.201 4.542 4.340 0.002 0.000 0.175 158 L C 2.042 179.029 176.870 0.196 0.000 1.110 158 L CA 0.258 55.316 54.840 0.364 0.000 0.862 158 L CB -0.573 41.640 42.059 0.257 0.000 1.381 158 L HN -0.156 nan 8.230 nan 0.000 0.499 159 I N -0.853 119.786 120.570 0.115 0.000 2.179 159 I HA -0.301 3.870 4.170 0.002 0.000 0.242 159 I C 2.723 178.859 176.117 0.032 0.000 1.088 159 I CA 1.777 63.102 61.300 0.041 0.000 1.357 159 I CB -0.822 37.202 38.000 0.039 0.000 1.051 159 I HN 0.179 nan 8.210 nan 0.000 0.409 160 Y N 3.137 123.427 120.300 -0.017 0.000 2.006 160 Y HA -0.174 4.377 4.550 0.001 0.000 0.266 160 Y C -0.291 175.579 175.900 -0.049 0.000 1.133 160 Y CA 1.997 60.087 58.100 -0.017 0.000 1.098 160 Y CB -1.992 36.503 38.460 0.058 0.000 0.969 160 Y HN 0.057 nan 8.280 nan 0.000 0.482 161 P HA -0.277 nan 4.420 nan 0.000 0.214 161 P C 2.096 179.043 177.300 -0.588 0.000 1.172 161 P CA 2.669 65.633 63.100 -0.228 0.000 0.925 161 P CB -0.296 31.484 31.700 0.133 0.000 0.793 162 L N -1.497 119.269 121.223 -0.761 0.000 2.021 162 L HA -0.194 4.146 4.340 0.002 0.000 0.215 162 L C 2.507 179.137 176.870 -0.400 0.000 1.074 162 L CA 2.078 56.371 54.840 -0.912 0.000 0.760 162 L CB -1.645 40.111 42.059 -0.504 0.000 0.889 162 L HN 0.153 nan 8.230 nan 0.000 0.433 163 G N -1.902 106.731 108.800 -0.278 0.000 2.920 163 G HA2 -0.044 3.917 3.960 0.002 0.000 0.208 163 G HA3 -0.044 3.917 3.960 0.002 0.000 0.208 163 G C 0.805 175.571 174.900 -0.224 0.000 1.159 163 G CA -0.008 44.976 45.100 -0.193 0.000 0.784 163 G HN 0.268 nan 8.290 nan 0.000 0.535 164 Q N -0.725 118.900 119.800 -0.292 0.000 2.915 164 Q HA 0.600 4.940 4.340 0.002 0.000 0.186 164 Q C 1.997 177.854 176.000 -0.239 0.000 1.106 164 Q CA 0.046 55.640 55.803 -0.348 0.000 0.700 164 Q CB 0.556 28.949 28.738 -0.576 0.000 4.029 164 Q HN 0.037 nan 8.270 nan 0.000 0.362 165 S N -1.121 114.368 115.700 -0.352 0.000 2.321 165 S HA 0.129 4.600 4.470 0.002 0.000 0.188 165 S C 0.620 175.097 174.600 -0.206 0.000 1.080 165 S CA 0.597 58.613 58.200 -0.306 0.000 1.198 165 S CB -0.659 62.264 63.200 -0.463 0.000 0.926 165 S HN 0.549 nan 8.310 nan 0.000 0.426 166 S N -1.719 113.978 115.700 -0.005 0.000 2.758 166 S HA 0.328 4.799 4.470 0.002 0.000 0.292 166 S C 0.406 175.154 174.600 0.245 0.000 1.131 166 S CA -0.514 57.704 58.200 0.030 0.000 0.997 166 S CB 0.109 63.373 63.200 0.106 0.000 1.111 166 S HN 0.657 nan 8.310 nan 0.000 0.552 167 W N 0.617 121.994 121.300 0.129 0.000 2.467 167 W HA 0.010 4.671 4.660 0.002 0.000 0.275 167 W C 1.851 178.188 176.519 -0.304 0.000 1.239 167 W CA 0.101 57.349 57.345 -0.163 0.000 1.266 167 W CB -0.207 29.068 29.460 -0.308 0.000 1.112 167 W HN 0.850 nan 8.180 nan 0.000 0.576 168 F N 0.438 120.336 119.950 -0.087 0.000 2.052 168 F HA -0.412 4.116 4.527 0.002 0.000 0.297 168 F C 1.890 177.565 175.800 -0.208 0.000 1.166 168 F CA 1.908 59.773 58.000 -0.225 0.000 1.218 168 F CB -0.954 37.832 39.000 -0.357 0.000 0.943 168 F HN -0.240 nan 8.300 nan 0.000 0.521 169 F N 1.136 121.304 119.950 0.363 0.000 2.457 169 F HA -0.136 4.392 4.527 0.002 0.000 0.294 169 F C 1.478 177.376 175.800 0.163 0.000 1.078 169 F CA 0.223 58.306 58.000 0.138 0.000 1.484 169 F CB -1.391 37.536 39.000 -0.121 0.000 1.115 169 F HN 0.105 nan 8.300 nan 0.000 0.603 170 A N -0.147 122.819 122.820 0.244 0.000 2.313 170 A HA 0.410 4.730 4.320 0.002 0.000 0.261 170 A C -2.061 175.511 177.584 -0.020 0.000 1.090 170 A CA -1.496 50.662 52.037 0.201 0.000 0.807 170 A CB -0.257 18.766 19.000 0.038 0.000 1.055 170 A HN -0.096 nan 8.150 nan 0.000 0.492 171 P HA 0.149 nan 4.420 nan 0.000 0.269 171 P C -0.493 176.473 177.300 -0.556 0.000 1.217 171 P CA 0.189 62.697 63.100 -0.987 0.000 0.783 171 P CB 0.502 31.080 31.700 -1.869 0.000 0.898 172 S N 0.589 116.044 115.700 -0.409 0.000 2.502 172 S HA 0.456 4.927 4.470 0.002 0.000 0.304 172 S C -0.679 173.752 174.600 -0.281 0.000 1.097 172 S CA -0.412 57.614 58.200 -0.289 0.000 1.045 172 S CB 0.103 63.195 63.200 -0.180 0.000 1.019 172 S HN 0.164 nan 8.310 nan 0.000 0.481 173 F N 3.116 123.132 119.950 0.110 0.000 2.531 173 F HA 0.438 4.966 4.527 0.001 0.000 0.340 173 F C 1.396 177.326 175.800 0.216 0.000 1.247 173 F CA 0.366 58.474 58.000 0.180 0.000 1.027 173 F CB -0.637 38.514 39.000 0.253 0.000 1.241 173 F HN 0.693 nan 8.300 nan 0.000 0.622 174 G N 0.660 109.602 108.800 0.236 0.000 2.342 174 G HA2 0.400 4.361 3.960 0.002 0.000 0.297 174 G HA3 0.400 4.361 3.960 0.002 0.000 0.297 174 G C -0.248 174.589 174.900 -0.106 0.000 1.313 174 G CA -0.332 44.829 45.100 0.100 0.000 0.830 174 G HN 0.190 nan 8.290 nan 0.000 0.506 175 V N 0.057 119.778 119.914 -0.322 0.000 2.403 175 V HA 0.344 4.465 4.120 0.002 0.000 0.228 175 V C 3.238 178.776 176.094 -0.925 0.000 1.082 175 V CA 2.114 64.018 62.300 -0.661 0.000 1.073 175 V CB -1.366 29.985 31.823 -0.787 0.000 0.696 175 V HN 1.531 nan 8.190 nan 0.000 0.485 176 A N 0.580 122.899 122.820 -0.836 0.000 2.054 176 A HA -0.228 4.092 4.320 0.002 0.000 0.223 176 A C 2.318 179.803 177.584 -0.165 0.000 1.169 176 A CA 2.739 54.503 52.037 -0.454 0.000 0.655 176 A CB -1.060 17.826 19.000 -0.191 0.000 0.812 176 A HN 0.867 nan 8.150 nan 0.000 0.462 177 A N 0.566 123.276 122.820 -0.184 0.000 1.877 177 A HA -0.100 4.221 4.320 0.002 0.000 0.216 177 A C 2.154 179.749 177.584 0.018 0.000 1.186 177 A CA 1.658 53.653 52.037 -0.070 0.000 0.620 177 A CB -0.703 18.238 19.000 -0.098 0.000 0.822 177 A HN 1.022 nan 8.150 nan 0.000 0.443 178 I N -5.087 115.484 120.570 0.002 0.000 2.584 178 I HA -0.017 4.154 4.170 0.002 0.000 0.255 178 I C 2.008 178.341 176.117 0.361 0.000 1.145 178 I CA 0.844 62.220 61.300 0.126 0.000 1.462 178 I CB -0.600 37.445 38.000 0.075 0.000 1.102 178 I HN 0.068 nan 8.210 nan 0.000 0.433 179 F N 2.312 122.318 119.950 0.094 0.000 2.154 179 F HA -0.186 4.342 4.527 0.001 0.000 0.301 179 F C 2.773 178.661 175.800 0.146 0.000 1.087 179 F CA 1.311 59.375 58.000 0.106 0.000 1.274 179 F CB -1.188 37.859 39.000 0.079 0.000 1.009 179 F HN 0.193 nan 8.300 nan 0.000 0.485 180 R N 0.532 121.246 120.500 0.357 0.000 2.088 180 R HA -0.238 4.103 4.340 0.002 0.000 0.232 180 R C 2.369 178.893 176.300 0.372 0.000 1.136 180 R CA 1.761 58.049 56.100 0.314 0.000 0.926 180 R CB -1.673 28.790 30.300 0.272 0.000 0.837 180 R HN 0.262 nan 8.270 nan 0.000 0.429 181 F N 1.569 121.631 119.950 0.186 0.000 2.101 181 F HA -0.363 4.165 4.527 0.001 0.000 0.298 181 F C 2.251 178.194 175.800 0.239 0.000 1.076 181 F CA 2.149 60.228 58.000 0.132 0.000 1.248 181 F CB -0.291 38.657 39.000 -0.086 0.000 0.999 181 F HN 0.062 nan 8.300 nan 0.000 0.488 182 L N -0.425 120.969 121.223 0.285 0.000 1.943 182 L HA -0.307 4.034 4.340 0.002 0.000 0.215 182 L C 2.504 179.522 176.870 0.247 0.000 1.074 182 L CA 1.611 56.572 54.840 0.202 0.000 0.759 182 L CB -1.177 40.983 42.059 0.170 0.000 0.888 182 L HN 0.196 nan 8.230 nan 0.000 0.433 183 L N -1.028 120.330 121.223 0.224 0.000 2.043 183 L HA -0.295 4.046 4.340 0.002 0.000 0.212 183 L C 2.684 179.685 176.870 0.217 0.000 1.075 183 L CA 1.610 56.553 54.840 0.171 0.000 0.752 183 L CB -0.916 41.222 42.059 0.132 0.000 0.891 183 L HN 0.218 nan 8.230 nan 0.000 0.432 184 F N 0.947 120.995 119.950 0.164 0.000 2.045 184 F HA -0.327 4.201 4.527 0.001 0.000 0.297 184 F C 2.322 178.270 175.800 0.247 0.000 1.114 184 F CA 1.808 59.970 58.000 0.270 0.000 1.207 184 F CB -0.612 38.540 39.000 0.253 0.000 0.964 184 F HN -0.132 nan 8.300 nan 0.000 0.486 185 F N 0.402 120.554 119.950 0.337 0.000 2.171 185 F HA -0.214 4.314 4.527 0.001 0.000 0.300 185 F C 2.621 178.529 175.800 0.181 0.000 1.090 185 F CA 1.713 59.851 58.000 0.229 0.000 1.293 185 F CB -1.274 37.711 39.000 -0.025 0.000 1.013 185 F HN 0.111 nan 8.300 nan 0.000 0.486 186 Q N 0.729 120.699 119.800 0.283 0.000 2.170 186 Q HA -0.026 4.315 4.340 0.002 0.000 0.203 186 Q C 2.036 178.043 176.000 0.012 0.000 0.976 186 Q CA 1.694 57.586 55.803 0.149 0.000 0.858 186 Q CB -0.915 27.883 28.738 0.100 0.000 0.907 186 Q HN 0.342 nan 8.270 nan 0.000 0.433 187 G N -0.305 108.436 108.800 -0.099 0.000 2.830 187 G HA2 -0.109 3.852 3.960 0.002 0.000 0.172 187 G HA3 -0.109 3.852 3.960 0.002 0.000 0.172 187 G C 0.551 175.234 174.900 -0.361 0.000 1.782 187 G CA 0.402 45.287 45.100 -0.358 0.000 0.900 187 G HN 0.430 nan 8.290 nan 0.000 0.389 188 F N 0.061 119.743 119.950 -0.446 0.000 2.549 188 F HA 0.087 4.615 4.527 0.001 0.000 0.295 188 F C 2.010 177.454 175.800 -0.593 0.000 1.124 188 F CA 0.637 58.317 58.000 -0.534 0.000 1.482 188 F CB -0.844 37.787 39.000 -0.615 0.000 1.108 188 F HN 0.189 nan 8.300 nan 0.000 0.602 189 H N -1.051 117.903 119.070 -0.194 0.000 2.927 189 H HA 0.137 4.694 4.556 0.002 0.000 0.255 189 H C 0.600 175.795 175.328 -0.221 0.000 0.974 189 H CA 0.219 56.110 56.048 -0.262 0.000 1.199 189 H CB -0.256 29.329 29.762 -0.295 0.000 1.447 189 H HN 0.149 nan 8.280 nan 0.000 0.467 190 N N 0.575 119.262 118.700 -0.022 0.000 2.714 190 N HA -0.226 4.515 4.740 0.002 0.000 0.253 190 N C 0.871 176.557 175.510 0.293 0.000 1.024 190 N CA 0.625 53.736 53.050 0.102 0.000 0.726 190 N CB -1.528 37.021 38.487 0.104 0.000 0.908 190 N HN 0.621 nan 8.380 nan 0.000 0.542 191 W N 0.400 121.755 121.300 0.092 0.000 2.335 191 W HA -0.256 4.405 4.660 0.001 0.000 0.311 191 W C 2.104 178.640 176.519 0.029 0.000 1.213 191 W CA 1.309 58.698 57.345 0.072 0.000 1.274 191 W CB -0.509 28.997 29.460 0.076 0.000 1.148 191 W HN 0.449 nan 8.180 nan 0.000 0.498 192 T N 0.951 115.538 114.554 0.054 0.000 2.896 192 T HA -0.259 4.092 4.350 0.002 0.000 0.270 192 T C 1.360 176.085 174.700 0.043 0.000 1.104 192 T CA 1.511 63.592 62.100 -0.032 0.000 1.115 192 T CB -0.350 68.546 68.868 0.047 0.000 0.843 192 T HN 0.063 nan 8.240 nan 0.000 0.523 193 L N 1.241 122.541 121.223 0.127 0.000 2.607 193 L HA 0.451 4.792 4.340 0.002 0.000 0.228 193 L C 0.565 177.563 176.870 0.213 0.000 1.123 193 L CA 0.031 54.984 54.840 0.188 0.000 0.890 193 L CB -0.344 41.886 42.059 0.284 0.000 1.103 193 L HN 0.160 nan 8.230 nan 0.000 0.468 194 N N 0.124 118.898 118.700 0.123 0.000 2.520 194 N HA 0.090 4.831 4.740 0.002 0.000 0.273 194 N C -1.867 173.716 175.510 0.122 0.000 1.155 194 N CA -1.382 51.749 53.050 0.136 0.000 0.967 194 N CB 1.831 40.337 38.487 0.031 0.000 1.092 194 N HN -0.075 nan 8.380 nan 0.000 0.457 195 P HA -0.078 nan 4.420 nan 0.000 0.215 195 P C 0.998 178.378 177.300 0.133 0.000 1.157 195 P CA 1.297 64.509 63.100 0.187 0.000 0.868 195 P CB 0.062 31.900 31.700 0.230 0.000 0.788 196 F N -1.264 118.682 119.950 -0.006 0.000 1.997 196 F HA -0.238 4.290 4.527 0.001 0.000 0.296 196 F C 2.673 178.387 175.800 -0.144 0.000 1.160 196 F CA 1.568 59.563 58.000 -0.007 0.000 1.176 196 F CB -1.969 37.100 39.000 0.115 0.000 0.964 196 F HN 0.108 nan 8.300 nan 0.000 0.484 197 H N 0.330 119.246 119.070 -0.256 0.000 2.400 197 H HA -0.224 4.332 4.556 0.001 0.000 0.295 197 H C 1.965 177.121 175.328 -0.286 0.000 1.118 197 H CA 2.088 57.808 56.048 -0.547 0.000 1.256 197 H CB -0.340 28.423 29.762 -1.666 0.000 1.365 197 H HN 0.262 nan 8.280 nan 0.000 0.502 198 M N -0.395 119.097 119.600 -0.181 0.000 2.700 198 M HA -0.109 4.372 4.480 0.002 0.000 0.249 198 M C 1.950 178.175 176.300 -0.126 0.000 1.082 198 M CA 0.852 56.082 55.300 -0.117 0.000 1.077 198 M CB 0.103 32.689 32.600 -0.024 0.000 1.477 198 M HN 0.318 nan 8.290 nan 0.000 0.529 199 M N -1.702 117.811 119.600 -0.144 0.000 2.691 199 M HA 0.167 4.648 4.480 0.002 0.000 0.261 199 M C 2.318 178.544 176.300 -0.123 0.000 1.227 199 M CA 0.735 55.972 55.300 -0.105 0.000 1.197 199 M CB -0.564 31.977 32.600 -0.098 0.000 1.294 199 M HN 0.334 nan 8.290 nan 0.000 0.508 200 G N 1.084 109.782 108.800 -0.170 0.000 2.529 200 G HA2 -0.220 3.741 3.960 0.002 0.000 0.219 200 G HA3 -0.220 3.741 3.960 0.002 0.000 0.219 200 G C 1.432 176.217 174.900 -0.191 0.000 1.177 200 G CA 1.527 46.529 45.100 -0.162 0.000 0.773 200 G HN 0.276 nan 8.290 nan 0.000 0.573 201 V N 1.769 121.504 119.914 -0.298 0.000 2.282 201 V HA -0.231 3.890 4.120 0.002 0.000 0.249 201 V C 3.357 179.388 176.094 -0.105 0.000 1.057 201 V CA 2.292 64.475 62.300 -0.196 0.000 1.032 201 V CB -1.241 30.473 31.823 -0.182 0.000 0.645 201 V HN 0.545 nan 8.190 nan 0.000 0.447 202 A N 0.557 123.323 122.820 -0.089 0.000 1.892 202 A HA -0.160 4.161 4.320 0.002 0.000 0.218 202 A C 2.402 179.961 177.584 -0.041 0.000 1.188 202 A CA 2.389 54.398 52.037 -0.046 0.000 0.631 202 A CB -1.399 17.584 19.000 -0.029 0.000 0.822 202 A HN 0.550 nan 8.150 nan 0.000 0.447 203 G N -0.692 108.080 108.800 -0.046 0.000 2.524 203 G HA2 -0.123 3.838 3.960 0.002 0.000 0.215 203 G HA3 -0.123 3.838 3.960 0.002 0.000 0.215 203 G C 1.435 176.303 174.900 -0.054 0.000 1.239 203 G CA 1.249 46.324 45.100 -0.043 0.000 0.798 203 G HN 0.396 nan 8.290 nan 0.000 0.557 204 V N 1.040 120.921 119.914 -0.054 0.000 2.764 204 V HA -0.145 3.976 4.120 0.002 0.000 0.261 204 V C 2.627 178.694 176.094 -0.045 0.000 1.108 204 V CA 1.268 63.541 62.300 -0.046 0.000 1.129 204 V CB -0.443 31.357 31.823 -0.038 0.000 0.701 204 V HN 0.295 nan 8.190 nan 0.000 0.495 205 L N -0.654 120.540 121.223 -0.048 0.000 2.208 205 L HA 0.198 4.539 4.340 0.002 0.000 0.196 205 L C 2.739 179.577 176.870 -0.053 0.000 1.130 205 L CA 1.310 56.125 54.840 -0.042 0.000 0.791 205 L CB -1.414 40.624 42.059 -0.034 0.000 0.969 205 L HN 0.341 nan 8.230 nan 0.000 0.468 206 G N 0.190 108.956 108.800 -0.056 0.000 2.513 206 G HA2 -0.292 3.669 3.960 0.002 0.000 0.219 206 G HA3 -0.292 3.669 3.960 0.002 0.000 0.219 206 G C 1.534 176.361 174.900 -0.121 0.000 1.160 206 G CA 1.041 46.093 45.100 -0.079 0.000 0.767 206 G HN 0.528 nan 8.290 nan 0.000 0.571 207 G N 0.925 109.654 108.800 -0.117 0.000 2.469 207 G HA2 -0.003 3.958 3.960 0.002 0.000 0.220 207 G HA3 -0.003 3.958 3.960 0.002 0.000 0.220 207 G C 1.983 176.816 174.900 -0.113 0.000 1.136 207 G CA 1.597 46.616 45.100 -0.136 0.000 0.759 207 G HN 0.758 nan 8.290 nan 0.000 0.562 208 A N 0.181 122.951 122.820 -0.083 0.000 1.898 208 A HA 0.253 4.574 4.320 0.002 0.000 0.214 208 A C 2.341 179.882 177.584 -0.072 0.000 1.183 208 A CA 1.196 53.194 52.037 -0.066 0.000 0.622 208 A CB -0.366 18.606 19.000 -0.046 0.000 0.824 208 A HN 0.384 nan 8.150 nan 0.000 0.444 209 L N -0.144 121.032 121.223 -0.079 0.000 2.012 209 L HA -0.183 4.158 4.340 0.002 0.000 0.210 209 L C 2.441 179.245 176.870 -0.111 0.000 1.073 209 L CA 1.452 56.243 54.840 -0.081 0.000 0.748 209 L CB -0.274 41.736 42.059 -0.081 0.000 0.891 209 L HN 0.420 nan 8.230 nan 0.000 0.431 210 L N -1.170 119.964 121.223 -0.149 0.000 1.955 210 L HA -0.349 3.992 4.340 0.002 0.000 0.213 210 L C 2.749 179.549 176.870 -0.118 0.000 1.072 210 L CA 1.767 56.501 54.840 -0.177 0.000 0.755 210 L CB -1.083 40.815 42.059 -0.268 0.000 0.888 210 L HN 0.454 nan 8.230 nan 0.000 0.432 211 C N -0.337 118.899 119.300 -0.105 0.000 2.396 211 C HA -0.280 4.181 4.460 0.002 0.000 0.288 211 C C 2.720 177.678 174.990 -0.053 0.000 1.253 211 C CA 1.153 60.131 59.018 -0.066 0.000 1.834 211 C CB -0.899 26.803 27.740 -0.063 0.000 2.035 211 C HN 0.648 nan 8.230 nan 0.000 0.514 212 A N -1.585 121.195 122.820 -0.066 0.000 1.999 212 A HA 0.180 4.501 4.320 0.002 0.000 0.200 212 A C 1.718 179.252 177.584 -0.083 0.000 1.363 212 A CA 0.598 52.597 52.037 -0.064 0.000 0.844 212 A CB -0.665 18.307 19.000 -0.047 0.000 0.954 212 A HN 0.386 nan 8.150 nan 0.000 0.481 213 I N 0.347 120.855 120.570 -0.104 0.000 2.118 213 I HA -0.297 3.874 4.170 0.002 0.000 0.241 213 I C 2.067 178.060 176.117 -0.206 0.000 1.070 213 I CA 2.799 63.999 61.300 -0.167 0.000 1.327 213 I CB -0.837 37.011 38.000 -0.253 0.000 1.034 213 I HN 0.556 nan 8.210 nan 0.000 0.405 214 H N 0.258 119.159 119.070 -0.281 0.000 2.363 214 H HA 0.076 4.633 4.556 0.002 0.000 0.301 214 H C 2.156 177.340 175.328 -0.240 0.000 1.074 214 H CA 1.701 57.566 56.048 -0.307 0.000 1.354 214 H CB -0.859 28.733 29.762 -0.283 0.000 1.397 214 H HN 0.391 nan 8.280 nan 0.000 0.516 215 G N 0.286 108.962 108.800 -0.207 0.000 2.628 215 G HA2 -0.347 3.614 3.960 0.002 0.000 0.217 215 G HA3 -0.347 3.614 3.960 0.002 0.000 0.217 215 G C 1.801 176.551 174.900 -0.249 0.000 1.240 215 G CA 1.435 46.400 45.100 -0.224 0.000 0.792 215 G HN 0.602 nan 8.290 nan 0.000 0.593 216 A N -1.040 121.681 122.820 -0.166 0.000 2.209 216 A HA 0.185 4.506 4.320 0.002 0.000 0.212 216 A C 2.298 179.786 177.584 -0.161 0.000 1.158 216 A CA 2.032 53.990 52.037 -0.132 0.000 0.742 216 A CB -0.579 18.382 19.000 -0.065 0.000 0.790 216 A HN 0.377 nan 8.150 nan 0.000 0.472 217 T N -1.241 113.170 114.554 -0.238 0.000 2.951 217 T HA -0.031 4.320 4.350 0.002 0.000 0.268 217 T C 1.724 176.220 174.700 -0.341 0.000 1.073 217 T CA 1.526 63.473 62.100 -0.255 0.000 1.134 217 T CB -0.219 68.423 68.868 -0.376 0.000 0.884 217 T HN 0.145 nan 8.240 nan 0.000 0.479 218 V N 0.966 120.612 119.914 -0.447 0.000 2.283 218 V HA -0.021 4.100 4.120 0.002 0.000 0.239 218 V C 2.367 178.341 176.094 -0.201 0.000 1.035 218 V CA 1.835 63.887 62.300 -0.414 0.000 1.018 218 V CB -0.486 31.055 31.823 -0.469 0.000 0.658 218 V HN 0.530 nan 8.190 nan 0.000 0.459 219 E N 0.305 120.404 120.200 -0.169 0.000 2.301 219 E HA -0.296 4.055 4.350 0.002 0.000 0.202 219 E C 0.974 177.521 176.600 -0.088 0.000 1.017 219 E CA 1.867 58.203 56.400 -0.106 0.000 0.831 219 E CB -0.096 29.548 29.700 -0.092 0.000 0.742 219 E HN 0.640 nan 8.360 nan 0.000 0.491 220 N N -1.158 117.478 118.700 -0.107 0.000 2.234 220 N HA 0.033 4.774 4.740 0.002 0.000 0.227 220 N C 0.370 175.824 175.510 -0.093 0.000 1.151 220 N CA 0.358 53.356 53.050 -0.086 0.000 0.865 220 N CB 1.054 39.487 38.487 -0.090 0.000 1.066 220 N HN 0.058 nan 8.380 nan 0.000 0.515 221 T N -0.961 113.527 114.554 -0.109 0.000 3.138 221 T HA 0.161 4.512 4.350 0.002 0.000 0.245 221 T C 0.342 174.913 174.700 -0.214 0.000 0.982 221 T CA -0.141 61.889 62.100 -0.117 0.000 1.134 221 T CB -0.207 68.596 68.868 -0.109 0.000 1.032 221 T HN 0.020 nan 8.240 nan 0.000 0.442 222 L N 1.212 122.324 121.223 -0.185 0.000 2.463 222 L HA 0.275 4.616 4.340 0.002 0.000 0.300 222 L C 0.030 176.719 176.870 -0.301 0.000 1.315 222 L CA -0.146 54.524 54.840 -0.283 0.000 0.824 222 L CB -1.162 40.834 42.059 -0.106 0.000 1.058 222 L HN 0.096 nan 8.230 nan 0.000 0.588 223 F N -1.989 118.029 119.950 0.113 0.000 2.585 223 F HA 0.474 5.002 4.527 0.001 0.000 0.350 223 F C 0.730 176.589 175.800 0.098 0.000 1.074 223 F CA -0.854 57.210 58.000 0.108 0.000 1.032 223 F CB 0.534 39.610 39.000 0.127 0.000 1.330 223 F HN 0.543 nan 8.300 nan 0.000 0.495 224 Q N 1.238 121.247 119.800 0.348 0.000 2.678 224 Q HA 0.157 4.498 4.340 0.002 0.000 0.222 224 Q C -1.100 175.019 176.000 0.199 0.000 1.281 224 Q CA 0.088 56.012 55.803 0.202 0.000 0.994 224 Q CB -0.203 28.618 28.738 0.140 0.000 1.452 224 Q HN 0.507 nan 8.270 nan 0.000 0.570 225 D N 2.991 123.534 120.400 0.238 0.000 2.788 225 D HA 0.263 4.904 4.640 0.002 0.000 0.289 225 D C -0.207 176.223 176.300 0.216 0.000 1.340 225 D CA 0.145 54.298 54.000 0.256 0.000 0.831 225 D CB 1.102 42.170 40.800 0.446 0.000 1.103 225 D HN 0.604 nan 8.370 nan 0.000 0.476 226 G N -0.353 108.535 108.800 0.147 0.000 2.687 226 G HA2 0.296 4.257 3.960 0.002 0.000 0.291 226 G HA3 0.296 4.257 3.960 0.002 0.000 0.291 226 G C 0.323 175.275 174.900 0.088 0.000 1.420 226 G CA -0.323 44.844 45.100 0.111 0.000 0.796 226 G HN -0.220 nan 8.290 nan 0.000 0.485 227 E N 0.021 120.264 120.200 0.072 0.000 2.062 227 E HA 0.172 4.523 4.350 0.002 0.000 0.196 227 E C 1.924 178.561 176.600 0.061 0.000 0.949 227 E CA 0.555 56.991 56.400 0.061 0.000 0.889 227 E CB -0.895 28.834 29.700 0.048 0.000 0.928 227 E HN 0.659 nan 8.360 nan 0.000 0.476 228 G N 0.633 109.471 108.800 0.063 0.000 2.833 228 G HA2 -0.006 3.955 3.960 0.002 0.000 0.498 228 G HA3 -0.006 3.955 3.960 0.002 0.000 0.498 228 G C 0.625 175.562 174.900 0.061 0.000 1.262 228 G CA 0.658 45.796 45.100 0.063 0.000 1.262 228 G HN 0.336 nan 8.290 nan 0.000 0.749 229 A N -0.803 122.049 122.820 0.053 0.000 2.370 229 A HA 0.568 4.889 4.320 0.002 0.000 0.238 229 A C 0.949 178.553 177.584 0.033 0.000 1.289 229 A CA 0.433 52.494 52.037 0.040 0.000 0.885 229 A CB 0.031 19.047 19.000 0.028 0.000 0.961 229 A HN 0.493 nan 8.150 nan 0.000 0.499 230 S N -1.189 114.544 115.700 0.056 0.000 2.536 230 S HA 0.382 4.853 4.470 0.002 0.000 0.298 230 S C 0.734 175.388 174.600 0.091 0.000 1.083 230 S CA -0.416 57.811 58.200 0.046 0.000 0.995 230 S CB 1.734 64.969 63.200 0.059 0.000 1.058 230 S HN 0.273 nan 8.310 nan 0.000 0.488 231 T N 1.489 116.078 114.554 0.058 0.000 3.148 231 T HA 0.096 4.447 4.350 0.002 0.000 0.253 231 T C 0.380 175.169 174.700 0.148 0.000 1.134 231 T CA 0.237 62.378 62.100 0.068 0.000 1.051 231 T CB -0.542 68.332 68.868 0.010 0.000 0.959 231 T HN 0.692 nan 8.240 nan 0.000 0.525 232 F N 2.340 122.276 119.950 -0.023 0.000 2.351 232 F HA 0.704 5.232 4.527 0.001 0.000 0.362 232 F C 0.870 176.664 175.800 -0.009 0.000 1.131 232 F CA -1.243 56.744 58.000 -0.023 0.000 1.187 232 F CB 0.408 39.397 39.000 -0.018 0.000 1.434 232 F HN -0.003 nan 8.300 nan 0.000 0.553 233 R N 3.221 123.751 120.500 0.050 0.000 1.620 233 R HA 0.104 4.445 4.340 0.002 0.000 0.033 233 R C -0.696 175.616 176.300 0.020 0.000 0.788 233 R CA 0.430 56.512 56.100 -0.031 0.000 3.210 233 R CB -1.397 28.899 30.300 -0.007 0.000 0.770 233 R HN 0.682 nan 8.270 nan 0.000 0.569 234 A N 2.565 125.406 122.820 0.035 0.000 2.613 234 A HA 0.299 4.620 4.320 0.002 0.000 0.230 234 A C 0.621 178.193 177.584 -0.019 0.000 1.051 234 A CA 0.474 52.513 52.037 0.004 0.000 0.754 234 A CB -0.652 18.303 19.000 -0.075 0.000 0.979 234 A HN 0.776 nan 8.150 nan 0.000 0.510 235 F N 1.702 121.675 119.950 0.037 0.000 2.654 235 F HA 0.288 4.816 4.527 0.001 0.000 0.338 235 F C 0.305 176.116 175.800 0.018 0.000 1.126 235 F CA 0.393 58.408 58.000 0.025 0.000 1.352 235 F CB -0.315 38.702 39.000 0.028 0.000 1.013 235 F HN 0.849 nan 8.300 nan 0.000 0.632 236 N N -1.865 117.085 118.700 0.417 0.000 4.221 236 N HA 0.098 4.839 4.740 0.002 0.000 0.231 236 N C -3.103 172.494 175.510 0.146 0.000 1.175 236 N CA -0.101 53.100 53.050 0.251 0.000 0.638 236 N CB -0.461 38.065 38.487 0.065 0.000 1.675 236 N HN 0.658 nan 8.380 nan 0.000 0.355 237 P HA 0.265 nan 4.420 nan 0.000 0.234 237 P C -0.483 176.864 177.300 0.077 0.000 1.799 237 P CA 0.465 63.609 63.100 0.074 0.000 1.118 237 P CB 0.585 32.309 31.700 0.041 0.000 1.827 238 T N 0.125 114.748 114.554 0.114 0.000 5.334 238 T HA -0.114 4.237 4.350 0.002 0.000 0.267 238 T C 1.024 175.767 174.700 0.071 0.000 2.218 238 T CA 0.898 63.052 62.100 0.091 0.000 3.802 238 T CB -0.884 68.016 68.868 0.052 0.000 0.286 238 T HN 0.280 nan 8.240 nan 0.000 0.975 239 Q N 1.540 121.387 119.800 0.079 0.000 0.955 239 Q HA 0.560 4.901 4.340 0.002 0.000 0.826 239 Q C 1.648 177.604 176.000 -0.072 0.000 0.874 239 Q CA 1.129 56.941 55.803 0.014 0.000 0.885 239 Q CB -1.193 27.559 28.738 0.024 0.000 1.233 239 Q HN 0.860 nan 8.270 nan 0.000 0.223 240 A N 1.952 124.650 122.820 -0.204 0.000 2.639 240 A HA -0.054 4.267 4.320 0.002 0.000 0.229 240 A C -0.023 177.287 177.584 -0.457 0.000 1.062 240 A CA 0.201 51.976 52.037 -0.436 0.000 0.761 240 A CB -0.061 18.463 19.000 -0.793 0.000 0.988 240 A HN 0.269 nan 8.150 nan 0.000 0.510 241 E N 1.312 121.312 120.200 -0.333 0.000 2.167 241 E HA 0.351 4.702 4.350 0.002 0.000 0.284 241 E C 0.104 176.642 176.600 -0.104 0.000 1.016 241 E CA -0.135 56.167 56.400 -0.163 0.000 0.817 241 E CB 0.926 30.576 29.700 -0.083 0.000 1.080 241 E HN 0.775 nan 8.360 nan 0.000 0.397 242 E N 1.222 121.456 120.200 0.056 0.000 7.586 242 E HA -0.226 4.125 4.350 0.002 0.000 0.459 242 E C -0.054 176.775 176.600 0.382 0.000 0.356 242 E CA 0.773 57.218 56.400 0.074 0.000 0.644 242 E CB 0.002 29.652 29.700 -0.083 0.000 0.967 242 E HN 0.673 nan 8.360 nan 0.000 0.271 243 T N 1.781 116.430 114.554 0.158 0.000 3.010 243 T HA 0.040 4.391 4.350 0.002 0.000 0.252 243 T C 0.788 175.419 174.700 -0.116 0.000 1.047 243 T CA 0.966 63.114 62.100 0.079 0.000 1.140 243 T CB -0.240 68.453 68.868 -0.292 0.000 0.885 243 T HN 0.513 nan 8.240 nan 0.000 0.464 244 Y N 0.933 121.168 120.300 -0.108 0.000 2.331 244 Y HA 0.768 5.319 4.550 0.001 0.000 0.338 244 Y C -0.265 175.523 175.900 -0.186 0.000 0.976 244 Y CA -1.506 56.443 58.100 -0.252 0.000 1.137 244 Y CB 1.148 39.503 38.460 -0.174 0.000 1.172 244 Y HN -0.200 nan 8.280 nan 0.000 0.478 245 S N 5.685 121.297 115.700 -0.146 0.000 2.423 245 S HA 0.119 4.590 4.470 0.002 0.000 0.302 245 S C 0.961 175.672 174.600 0.185 0.000 1.143 245 S CA -0.498 57.761 58.200 0.098 0.000 1.080 245 S CB -0.027 63.334 63.200 0.269 0.000 1.081 245 S HN 0.877 nan 8.310 nan 0.000 0.522 246 M N 3.110 122.856 119.600 0.243 0.000 2.763 246 M HA -0.063 4.418 4.480 0.002 0.000 0.244 246 M C 0.920 177.335 176.300 0.191 0.000 1.065 246 M CA 0.666 56.103 55.300 0.229 0.000 1.070 246 M CB -0.346 32.394 32.600 0.234 0.000 1.494 246 M HN 0.501 nan 8.290 nan 0.000 0.546 247 V N -1.911 118.117 119.914 0.189 0.000 2.908 247 V HA -0.073 4.048 4.120 0.002 0.000 0.240 247 V C 2.276 178.489 176.094 0.198 0.000 1.117 247 V CA 1.550 63.959 62.300 0.181 0.000 1.133 247 V CB -0.636 31.286 31.823 0.164 0.000 0.857 247 V HN 0.470 nan 8.190 nan 0.000 0.478 248 T N -0.186 114.493 114.554 0.209 0.000 2.951 248 T HA 0.020 4.371 4.350 0.002 0.000 0.268 248 T C 1.862 176.704 174.700 0.237 0.000 1.073 248 T CA 1.371 63.603 62.100 0.220 0.000 1.134 248 T CB -0.216 68.800 68.868 0.245 0.000 0.884 248 T HN 0.443 nan 8.240 nan 0.000 0.479 249 A N 2.437 125.388 122.820 0.217 0.000 1.903 249 A HA 0.005 4.326 4.320 0.002 0.000 0.213 249 A C 2.339 180.176 177.584 0.422 0.000 1.185 249 A CA 1.065 53.258 52.037 0.259 0.000 0.628 249 A CB -0.796 18.278 19.000 0.124 0.000 0.830 249 A HN 0.526 nan 8.150 nan 0.000 0.446 250 N N 0.823 119.715 118.700 0.319 0.000 2.020 250 N HA -0.297 4.444 4.740 0.002 0.000 0.200 250 N C 1.858 177.597 175.510 0.382 0.000 1.054 250 N CA 2.231 55.481 53.050 0.333 0.000 0.874 250 N CB -0.540 38.089 38.487 0.237 0.000 1.075 250 N HN 0.482 nan 8.380 nan 0.000 0.446 251 R N -0.759 119.911 120.500 0.283 0.000 2.316 251 R HA -0.154 4.187 4.340 0.002 0.000 0.232 251 R C 2.145 178.584 176.300 0.232 0.000 1.137 251 R CA 0.954 57.187 56.100 0.221 0.000 1.012 251 R CB -0.473 29.921 30.300 0.157 0.000 0.859 251 R HN 0.406 nan 8.270 nan 0.000 0.474 252 F N -0.792 119.257 119.950 0.164 0.000 2.163 252 F HA -0.065 4.463 4.527 0.001 0.000 0.297 252 F C 0.913 176.624 175.800 -0.147 0.000 1.094 252 F CA 1.184 59.185 58.000 0.001 0.000 1.290 252 F CB -0.169 38.831 39.000 -0.002 0.000 1.017 252 F HN -0.007 nan 8.300 nan 0.000 0.483 253 W N 0.496 122.080 121.300 0.474 0.000 2.539 253 W HA 0.076 4.737 4.660 0.001 0.000 0.281 253 W C 2.781 179.444 176.519 0.240 0.000 1.220 253 W CA 1.250 58.827 57.345 0.387 0.000 1.332 253 W CB -1.375 28.317 29.460 0.386 0.000 1.095 253 W HN 0.031 nan 8.180 nan 0.000 0.571 254 S N 0.079 116.012 115.700 0.388 0.000 2.528 254 S HA -0.194 4.277 4.470 0.002 0.000 0.244 254 S C 1.322 175.985 174.600 0.106 0.000 0.982 254 S CA 1.325 59.659 58.200 0.223 0.000 0.953 254 S CB -0.477 62.832 63.200 0.181 0.000 0.754 254 S HN 0.499 nan 8.310 nan 0.000 0.529 255 Q N -0.790 119.043 119.800 0.054 0.000 2.280 255 Q HA 0.464 4.805 4.340 0.002 0.000 0.244 255 Q C 1.680 177.617 176.000 -0.105 0.000 0.847 255 Q CA 0.038 55.815 55.803 -0.043 0.000 0.945 255 Q CB 0.272 28.959 28.738 -0.085 0.000 1.115 255 Q HN 0.601 nan 8.270 nan 0.000 0.513 256 I N -0.721 119.777 120.570 -0.120 0.000 2.834 256 I HA 0.028 4.198 4.170 0.002 0.000 0.239 256 I C 1.106 177.248 176.117 0.042 0.000 1.073 256 I CA 0.385 61.592 61.300 -0.155 0.000 1.459 256 I CB 0.354 38.104 38.000 -0.417 0.000 1.288 256 I HN 0.129 nan 8.210 nan 0.000 0.455 257 F N 1.544 121.520 119.950 0.045 0.000 2.692 257 F HA 0.348 4.876 4.527 0.001 0.000 0.303 257 F C 1.220 177.096 175.800 0.126 0.000 1.114 257 F CA 0.528 58.610 58.000 0.137 0.000 1.361 257 F CB 0.180 39.366 39.000 0.309 0.000 1.063 257 F HN 0.370 nan 8.300 nan 0.000 0.550 258 G N 1.225 110.027 108.800 0.004 0.000 2.900 258 G HA2 -0.269 3.692 3.960 0.002 0.000 0.223 258 G HA3 -0.269 3.692 3.960 0.002 0.000 0.223 258 G C 0.126 175.047 174.900 0.035 0.000 1.293 258 G CA 0.385 45.437 45.100 -0.080 0.000 0.792 258 G HN 0.258 nan 8.290 nan 0.000 0.527 259 I N 1.372 122.024 120.570 0.137 0.000 2.545 259 I HA 0.827 4.998 4.170 0.002 0.000 0.292 259 I C 0.484 176.842 176.117 0.402 0.000 1.040 259 I CA -0.503 60.929 61.300 0.219 0.000 1.068 259 I CB 1.209 39.278 38.000 0.114 0.000 1.251 259 I HN 0.733 nan 8.210 nan 0.000 0.424 260 A N 4.656 127.643 122.820 0.278 0.000 2.470 260 A HA 0.836 5.157 4.320 0.002 0.000 0.271 260 A C -0.656 177.009 177.584 0.135 0.000 1.269 260 A CA -0.440 51.764 52.037 0.278 0.000 0.828 260 A CB 0.916 20.142 19.000 0.377 0.000 1.374 260 A HN 0.453 nan 8.150 nan 0.000 0.454 261 F N 0.591 120.601 119.950 0.100 0.000 2.137 261 F HA 0.510 5.038 4.527 0.002 0.000 0.238 261 F C 1.029 176.873 175.800 0.074 0.000 0.875 261 F CA 1.324 59.378 58.000 0.090 0.000 1.146 261 F CB 0.584 39.631 39.000 0.079 0.000 1.988 261 F HN 0.853 nan 8.300 nan 0.000 0.595 262 S N 0.662 116.623 115.700 0.435 0.000 2.858 262 S HA 0.172 4.642 4.470 0.002 0.000 0.286 262 S C -1.379 173.396 174.600 0.291 0.000 0.807 262 S CA -1.109 57.240 58.200 0.248 0.000 0.800 262 S CB 0.301 63.575 63.200 0.124 0.000 1.005 262 S HN 1.105 nan 8.310 nan 0.000 0.520 263 N N 1.979 120.800 118.700 0.203 0.000 2.413 263 N HA -0.161 4.580 4.740 0.002 0.000 0.282 263 N C 0.504 176.127 175.510 0.190 0.000 1.368 263 N CA 1.041 54.204 53.050 0.188 0.000 0.627 263 N CB -0.480 38.119 38.487 0.186 0.000 0.899 263 N HN 1.040 nan 8.380 nan 0.000 0.517 264 K N 1.693 122.123 120.400 0.049 0.000 2.515 264 K HA -0.010 4.311 4.320 0.002 0.000 0.196 264 K C 1.544 178.052 176.600 -0.153 0.000 1.038 264 K CA 0.350 56.536 56.287 -0.168 0.000 0.967 264 K CB 0.125 32.510 32.500 -0.192 0.000 0.780 264 K HN 0.277 nan 8.250 nan 0.000 0.483 265 R N 0.658 121.206 120.500 0.080 0.000 2.096 265 R HA -0.102 4.238 4.340 0.002 0.000 0.235 265 R C 1.786 178.295 176.300 0.347 0.000 1.127 265 R CA 1.416 57.628 56.100 0.187 0.000 0.968 265 R CB -0.588 29.832 30.300 0.200 0.000 0.861 265 R HN 0.656 nan 8.270 nan 0.000 0.440 266 W N 1.106 122.535 121.300 0.214 0.000 2.588 266 W HA 0.005 4.666 4.660 0.001 0.000 0.277 266 W C 1.459 178.186 176.519 0.347 0.000 1.221 266 W CA 0.157 57.716 57.345 0.356 0.000 1.355 266 W CB -0.585 29.077 29.460 0.337 0.000 1.083 266 W HN 0.024 nan 8.180 nan 0.000 0.581 267 L N 0.849 122.274 121.223 0.337 0.000 2.349 267 L HA -0.196 4.145 4.340 0.002 0.000 0.220 267 L C 1.846 178.585 176.870 -0.219 0.000 1.130 267 L CA 1.845 56.472 54.840 -0.355 0.000 0.791 267 L CB -0.674 40.436 42.059 -1.581 0.000 0.918 267 L HN 0.039 nan 8.230 nan 0.000 0.444 268 H N -2.238 116.750 119.070 -0.137 0.000 2.575 268 H HA 0.003 4.560 4.556 0.001 0.000 0.267 268 H C 0.945 176.285 175.328 0.020 0.000 0.966 268 H CA 0.455 56.448 56.048 -0.092 0.000 1.165 268 H CB 0.612 30.374 29.762 0.000 0.000 1.433 268 H HN 0.506 nan 8.280 nan 0.000 0.544 269 F N -0.386 119.552 119.950 -0.020 0.000 2.728 269 F HA 0.100 4.628 4.527 0.001 0.000 0.314 269 F C 0.841 176.512 175.800 -0.214 0.000 1.094 269 F CA -0.482 57.462 58.000 -0.092 0.000 1.217 269 F CB 0.017 38.991 39.000 -0.042 0.000 1.056 269 F HN -0.060 nan 8.300 nan 0.000 0.577 270 F N 0.650 120.026 119.950 -0.957 0.000 2.698 270 F HA 0.276 4.804 4.527 0.002 0.000 0.295 270 F C 1.679 177.209 175.800 -0.449 0.000 1.124 270 F CA 0.752 58.127 58.000 -1.042 0.000 1.426 270 F CB -0.260 38.004 39.000 -1.226 0.000 1.120 270 F HN -0.024 nan 8.300 nan 0.000 0.583 271 M N -0.618 118.758 119.600 -0.373 0.000 2.349 271 M HA -0.061 4.420 4.480 0.002 0.000 0.266 271 M C 1.989 178.152 176.300 -0.228 0.000 1.076 271 M CA 0.890 55.981 55.300 -0.349 0.000 1.126 271 M CB -0.247 32.194 32.600 -0.264 0.000 1.392 271 M HN 0.316 nan 8.290 nan 0.000 0.440 272 L N -0.164 120.967 121.223 -0.154 0.000 2.034 272 L HA -0.043 4.297 4.340 0.002 0.000 0.203 272 L C 2.017 178.826 176.870 -0.102 0.000 1.074 272 L CA 1.692 56.483 54.840 -0.082 0.000 0.748 272 L CB -0.808 41.263 42.059 0.020 0.000 0.905 272 L HN 0.066 nan 8.230 nan 0.000 0.439 273 F N -0.205 119.585 119.950 -0.266 0.000 2.005 273 F HA -0.346 4.181 4.527 0.001 0.000 0.297 273 F C 2.407 178.115 175.800 -0.153 0.000 1.175 273 F CA 2.692 60.560 58.000 -0.221 0.000 1.192 273 F CB -0.873 37.936 39.000 -0.318 0.000 0.953 273 F HN -0.046 nan 8.300 nan 0.000 0.504 274 V N 0.530 120.507 119.914 0.104 0.000 2.308 274 V HA -0.445 3.676 4.120 0.002 0.000 0.251 274 V C -0.431 175.625 176.094 -0.063 0.000 1.055 274 V CA 3.070 65.363 62.300 -0.010 0.000 1.105 274 V CB -2.320 29.365 31.823 -0.229 0.000 0.785 274 V HN 0.313 nan 8.190 nan 0.000 0.479 275 P HA 0.018 nan 4.420 nan 0.000 0.213 275 P C 1.832 179.087 177.300 -0.075 0.000 1.176 275 P CA 1.070 64.123 63.100 -0.078 0.000 0.894 275 P CB -0.131 31.524 31.700 -0.075 0.000 0.771 276 V N -0.254 119.600 119.914 -0.101 0.000 2.527 276 V HA -0.293 3.828 4.120 0.002 0.000 0.255 276 V C 2.265 178.270 176.094 -0.148 0.000 1.081 276 V CA 2.495 64.741 62.300 -0.091 0.000 1.092 276 V CB -1.684 30.050 31.823 -0.147 0.000 0.673 276 V HN 0.263 nan 8.190 nan 0.000 0.470 277 T N -0.133 114.247 114.554 -0.291 0.000 2.673 277 T HA -0.010 4.341 4.350 0.002 0.000 0.248 277 T C 1.924 176.581 174.700 -0.072 0.000 1.080 277 T CA 1.444 63.327 62.100 -0.361 0.000 1.203 277 T CB -0.772 67.735 68.868 -0.600 0.000 0.893 277 T HN 0.567 nan 8.240 nan 0.000 0.404 278 G N 1.611 110.388 108.800 -0.039 0.000 2.505 278 G HA2 -0.225 3.736 3.960 0.002 0.000 0.220 278 G HA3 -0.225 3.736 3.960 0.002 0.000 0.220 278 G C 1.565 176.490 174.900 0.042 0.000 1.145 278 G CA 0.814 45.916 45.100 0.003 0.000 0.761 278 G HN 0.462 nan 8.290 nan 0.000 0.571 279 L N -1.314 119.940 121.223 0.051 0.000 2.127 279 L HA -0.081 4.260 4.340 0.002 0.000 0.211 279 L C 2.638 179.597 176.870 0.149 0.000 1.089 279 L CA 1.384 56.271 54.840 0.078 0.000 0.757 279 L CB -0.198 41.900 42.059 0.066 0.000 0.899 279 L HN 0.407 nan 8.230 nan 0.000 0.434 280 W N -0.530 120.754 121.300 -0.027 0.000 2.381 280 W HA -0.209 4.452 4.660 0.001 0.000 0.301 280 W C 2.409 178.976 176.519 0.080 0.000 1.205 280 W CA 0.952 58.304 57.345 0.012 0.000 1.285 280 W CB -0.341 29.102 29.460 -0.028 0.000 1.133 280 W HN 0.126 nan 8.180 nan 0.000 0.521 281 M N 0.810 120.569 119.600 0.266 0.000 2.800 281 M HA -0.332 4.149 4.480 0.002 0.000 0.271 281 M C 2.593 179.111 176.300 0.364 0.000 1.059 281 M CA 2.762 58.190 55.300 0.215 0.000 1.071 281 M CB -1.524 31.107 32.600 0.051 0.000 1.227 281 M HN 0.061 nan 8.290 nan 0.000 0.505 282 S N 0.137 116.009 115.700 0.288 0.000 2.390 282 S HA -0.321 4.150 4.470 0.002 0.000 0.234 282 S C 2.111 176.966 174.600 0.425 0.000 1.063 282 S CA 2.309 60.759 58.200 0.417 0.000 1.108 282 S CB -1.714 61.675 63.200 0.315 0.000 0.975 282 S HN 0.633 nan 8.310 nan 0.000 0.442 283 A N 1.866 124.815 122.820 0.215 0.000 2.009 283 A HA -0.116 4.205 4.320 0.002 0.000 0.222 283 A C 2.180 179.816 177.584 0.088 0.000 1.175 283 A CA 1.912 53.984 52.037 0.059 0.000 0.651 283 A CB -0.970 17.920 19.000 -0.182 0.000 0.815 283 A HN 0.674 nan 8.150 nan 0.000 0.459 284 I N -0.996 119.709 120.570 0.224 0.000 2.130 284 I HA -0.133 4.038 4.170 0.002 0.000 0.232 284 I C 2.843 178.983 176.117 0.040 0.000 1.064 284 I CA 1.016 62.441 61.300 0.209 0.000 1.338 284 I CB -1.212 37.100 38.000 0.520 0.000 1.084 284 I HN 0.373 nan 8.210 nan 0.000 0.404 285 G N 1.103 109.875 108.800 -0.048 0.000 2.663 285 G HA2 -0.304 3.657 3.960 0.002 0.000 0.222 285 G HA3 -0.304 3.657 3.960 0.002 0.000 0.222 285 G C 1.676 176.589 174.900 0.023 0.000 1.146 285 G CA 1.614 46.583 45.100 -0.219 0.000 0.764 285 G HN 0.274 nan 8.290 nan 0.000 0.608 286 V N 1.137 121.099 119.914 0.080 0.000 2.392 286 V HA -0.226 3.895 4.120 0.002 0.000 0.249 286 V C 3.167 179.212 176.094 -0.082 0.000 1.059 286 V CA 1.910 64.099 62.300 -0.186 0.000 1.051 286 V CB -0.518 31.237 31.823 -0.114 0.000 0.658 286 V HN 0.519 nan 8.190 nan 0.000 0.455 287 V N 0.255 120.150 119.914 -0.032 0.000 2.407 287 V HA -0.073 4.048 4.120 0.002 0.000 0.248 287 V C 2.377 178.444 176.094 -0.045 0.000 1.055 287 V CA 2.302 64.595 62.300 -0.012 0.000 1.049 287 V CB -1.516 30.300 31.823 -0.012 0.000 0.662 287 V HN 0.418 nan 8.190 nan 0.000 0.455 288 G N 0.414 109.157 108.800 -0.096 0.000 2.450 288 G HA2 -0.147 3.814 3.960 0.002 0.000 0.220 288 G HA3 -0.147 3.814 3.960 0.002 0.000 0.220 288 G C 1.500 176.323 174.900 -0.128 0.000 1.130 288 G CA 1.125 46.157 45.100 -0.114 0.000 0.760 288 G HN 0.495 nan 8.290 nan 0.000 0.557 289 L N 0.569 121.687 121.223 -0.174 0.000 2.395 289 L HA 0.084 4.425 4.340 0.002 0.000 0.218 289 L C 3.207 180.007 176.870 -0.117 0.000 1.130 289 L CA 1.184 55.847 54.840 -0.295 0.000 0.826 289 L CB -1.078 40.683 42.059 -0.497 0.000 0.941 289 L HN 0.342 nan 8.230 nan 0.000 0.451 290 A N 0.430 123.240 122.820 -0.017 0.000 1.865 290 A HA -0.183 4.138 4.320 0.002 0.000 0.217 290 A C 1.620 179.103 177.584 -0.168 0.000 1.191 290 A CA 1.324 53.290 52.037 -0.117 0.000 0.623 290 A CB -0.498 18.458 19.000 -0.074 0.000 0.826 290 A HN 0.310 nan 8.150 nan 0.000 0.444 291 L N 0.470 121.623 121.223 -0.117 0.000 2.715 291 L HA 0.147 4.488 4.340 0.002 0.000 0.238 291 L C 0.608 177.423 176.870 -0.092 0.000 1.212 291 L CA 0.194 54.971 54.840 -0.104 0.000 1.017 291 L CB -1.990 40.026 42.059 -0.073 0.000 1.269 291 L HN 0.464 nan 8.230 nan 0.000 0.452 292 N N -0.642 117.991 118.700 -0.112 0.000 2.758 292 N HA -0.240 4.501 4.740 0.002 0.000 0.245 292 N C 0.731 176.208 175.510 -0.055 0.000 1.059 292 N CA 0.516 53.525 53.050 -0.069 0.000 0.900 292 N CB -0.538 37.938 38.487 -0.018 0.000 1.145 292 N HN 0.271 nan 8.380 nan 0.000 0.590 293 L N 2.727 123.912 121.223 -0.064 0.000 2.450 293 L HA 0.005 4.346 4.340 0.002 0.000 0.256 293 L C 1.085 177.938 176.870 -0.029 0.000 1.374 293 L CA 0.855 55.676 54.840 -0.031 0.000 1.210 293 L CB -0.842 41.194 42.059 -0.037 0.000 1.394 293 L HN 0.183 nan 8.230 nan 0.000 0.438 294 R N 0.823 121.328 120.500 0.009 0.000 2.893 294 R HA 0.374 4.715 4.340 0.002 0.000 0.245 294 R C -0.593 175.803 176.300 0.160 0.000 1.192 294 R CA -0.779 55.358 56.100 0.061 0.000 1.077 294 R CB 0.834 31.145 30.300 0.020 0.000 1.253 294 R HN 0.235 nan 8.270 nan 0.000 0.505 295 S N 0.483 116.323 115.700 0.234 0.000 2.464 295 S HA 0.208 4.679 4.470 0.002 0.000 0.313 295 S C -0.667 174.184 174.600 0.418 0.000 1.078 295 S CA -0.588 57.786 58.200 0.290 0.000 1.096 295 S CB -0.302 63.072 63.200 0.291 0.000 1.032 295 S HN 0.559 nan 8.310 nan 0.000 0.498 296 Y N 4.125 124.575 120.300 0.250 0.000 2.576 296 Y HA 0.272 4.823 4.550 0.001 0.000 0.282 296 Y C 0.130 176.251 175.900 0.369 0.000 1.139 296 Y CA 0.123 58.384 58.100 0.269 0.000 1.265 296 Y CB -0.101 38.476 38.460 0.195 0.000 1.376 296 Y HN 0.646 nan 8.280 nan 0.000 0.511 297 D N -0.772 119.851 120.400 0.373 0.000 2.272 297 D HA 0.265 4.906 4.640 0.002 0.000 0.247 297 D C -1.568 175.010 176.300 0.462 0.000 0.990 297 D CA -0.409 53.801 54.000 0.351 0.000 0.931 297 D CB 0.932 41.804 40.800 0.119 0.000 1.195 297 D HN -0.103 nan 8.370 nan 0.000 0.477 298 F N 1.020 120.986 119.950 0.027 0.000 2.449 298 F HA 0.371 4.900 4.527 0.002 0.000 0.344 298 F C 1.401 177.146 175.800 -0.091 0.000 1.180 298 F CA -1.158 56.761 58.000 -0.135 0.000 1.209 298 F CB -0.126 38.609 39.000 -0.442 0.000 1.440 298 F HN 0.412 nan 8.300 nan 0.000 0.526 299 I N 0.556 121.162 120.570 0.059 0.000 2.419 299 I HA -0.554 3.617 4.170 0.002 0.000 0.229 299 I C 2.641 178.768 176.117 0.016 0.000 0.948 299 I CA 2.321 63.636 61.300 0.026 0.000 1.247 299 I CB -0.469 37.526 38.000 -0.009 0.000 0.956 299 I HN 0.557 nan 8.210 nan 0.000 0.388 300 S N -0.150 115.554 115.700 0.006 0.000 2.434 300 S HA -0.316 4.155 4.470 0.002 0.000 0.243 300 S C 1.794 176.388 174.600 -0.010 0.000 1.045 300 S CA 1.973 60.178 58.200 0.008 0.000 1.019 300 S CB -0.234 62.982 63.200 0.027 0.000 0.811 300 S HN 0.477 nan 8.310 nan 0.000 0.485 301 Q N 0.353 120.150 119.800 -0.005 0.000 2.042 301 Q HA 0.089 4.430 4.340 0.002 0.000 0.194 301 Q C 2.372 178.322 176.000 -0.083 0.000 0.978 301 Q CA 1.001 56.764 55.803 -0.067 0.000 0.828 301 Q CB -0.739 27.953 28.738 -0.077 0.000 0.901 301 Q HN 0.548 nan 8.270 nan 0.000 0.461 302 E N 1.282 121.504 120.200 0.037 0.000 2.169 302 E HA -0.209 4.142 4.350 0.002 0.000 0.202 302 E C 2.087 178.643 176.600 -0.073 0.000 1.016 302 E CA 1.407 57.800 56.400 -0.011 0.000 0.817 302 E CB -0.601 29.107 29.700 0.013 0.000 0.736 302 E HN 0.463 nan 8.360 nan 0.000 0.462 303 I N -0.401 120.131 120.570 -0.063 0.000 2.252 303 I HA -0.134 4.037 4.170 0.002 0.000 0.245 303 I C 2.340 178.397 176.117 -0.100 0.000 1.102 303 I CA 1.405 62.666 61.300 -0.064 0.000 1.385 303 I CB -0.660 37.317 38.000 -0.038 0.000 1.064 303 I HN -0.107 nan 8.210 nan 0.000 0.414 304 R N 1.478 121.884 120.500 -0.157 0.000 2.235 304 R HA 0.185 4.526 4.340 0.002 0.000 0.213 304 R C 1.897 177.984 176.300 -0.356 0.000 1.059 304 R CA 1.202 57.174 56.100 -0.214 0.000 0.997 304 R CB -0.478 29.676 30.300 -0.244 0.000 0.884 304 R HN 0.502 nan 8.270 nan 0.000 0.462 305 A N 0.213 122.813 122.820 -0.367 0.000 1.887 305 A HA 0.258 4.578 4.320 0.002 0.000 0.212 305 A C 2.328 179.824 177.584 -0.148 0.000 1.198 305 A CA 0.806 52.646 52.037 -0.328 0.000 0.628 305 A CB -1.029 17.812 19.000 -0.266 0.000 0.847 305 A HN 0.381 nan 8.150 nan 0.000 0.449 306 A N 0.703 123.456 122.820 -0.113 0.000 1.882 306 A HA -0.277 4.044 4.320 0.002 0.000 0.220 306 A C 1.462 179.016 177.584 -0.050 0.000 1.253 306 A CA 2.131 54.127 52.037 -0.068 0.000 0.664 306 A CB -0.859 18.108 19.000 -0.056 0.000 0.838 306 A HN 0.594 nan 8.150 nan 0.000 0.460 307 E N -0.384 119.789 120.200 -0.045 0.000 2.303 307 E HA 0.316 4.667 4.350 0.002 0.000 0.211 307 E C -0.843 175.754 176.600 -0.006 0.000 1.223 307 E CA 0.392 56.779 56.400 -0.022 0.000 1.344 307 E CB -0.000 29.690 29.700 -0.017 0.000 1.299 307 E HN 0.529 nan 8.360 nan 0.000 0.441 308 D N -0.625 119.773 120.400 -0.004 0.000 2.491 308 D HA 0.120 4.761 4.640 0.002 0.000 0.232 308 D C -2.362 173.969 176.300 0.051 0.000 1.334 308 D CA -1.506 52.515 54.000 0.035 0.000 0.909 308 D CB 0.862 41.707 40.800 0.076 0.000 1.513 308 D HN -0.210 nan 8.370 nan 0.000 0.514 309 P HA -0.035 nan 4.420 nan 0.000 0.234 309 P C 0.206 177.535 177.300 0.048 0.000 1.162 309 P CA 0.819 63.937 63.100 0.029 0.000 0.759 309 P CB 0.263 31.970 31.700 0.012 0.000 0.813 310 E N -2.398 117.848 120.200 0.077 0.000 2.526 310 E HA 0.098 4.449 4.350 0.002 0.000 0.208 310 E C -0.191 176.489 176.600 0.133 0.000 0.997 310 E CA -0.303 56.142 56.400 0.076 0.000 0.961 310 E CB 0.214 29.944 29.700 0.051 0.000 1.030 310 E HN 0.169 nan 8.360 nan 0.000 0.483 311 F N 2.457 122.404 119.950 -0.006 0.000 2.388 311 F HA 0.381 4.909 4.527 0.001 0.000 0.358 311 F C -0.575 175.224 175.800 -0.003 0.000 1.122 311 F CA -1.146 56.855 58.000 0.002 0.000 1.056 311 F CB 0.897 39.905 39.000 0.013 0.000 1.155 311 F HN -0.275 nan 8.300 nan 0.000 0.461 312 E N 3.941 124.337 120.200 0.325 0.000 2.275 312 E HA 0.492 4.843 4.350 0.002 0.000 0.270 312 E C -1.325 175.358 176.600 0.138 0.000 0.882 312 E CA -0.616 55.930 56.400 0.243 0.000 0.758 312 E CB 1.855 31.584 29.700 0.047 0.000 1.195 312 E HN 0.684 nan 8.360 nan 0.000 0.419 313 T N 0.125 114.823 114.554 0.241 0.000 2.916 313 T HA 0.345 4.696 4.350 0.002 0.000 0.292 313 T C 0.747 175.528 174.700 0.134 0.000 1.064 313 T CA -0.696 61.526 62.100 0.203 0.000 1.011 313 T CB 0.664 69.756 68.868 0.374 0.000 1.152 313 T HN 0.284 nan 8.240 nan 0.000 0.510 314 F N -0.117 119.884 119.950 0.085 0.000 2.065 314 F HA -0.093 4.435 4.527 0.001 0.000 0.298 314 F C 2.409 178.256 175.800 0.078 0.000 1.112 314 F CA 2.155 60.189 58.000 0.057 0.000 1.212 314 F CB -0.822 38.200 39.000 0.038 0.000 0.975 314 F HN 0.849 nan 8.300 nan 0.000 0.476 315 Y N 1.011 121.400 120.300 0.147 0.000 2.100 315 Y HA -0.502 4.049 4.550 0.002 0.000 0.267 315 Y C 2.830 178.737 175.900 0.012 0.000 1.250 315 Y CA 2.846 60.958 58.100 0.020 0.000 1.105 315 Y CB -0.970 37.448 38.460 -0.070 0.000 0.924 315 Y HN 0.246 nan 8.280 nan 0.000 0.508 316 T N -1.586 112.910 114.554 -0.096 0.000 2.708 316 T HA -0.203 4.148 4.350 0.002 0.000 0.266 316 T C 1.733 176.327 174.700 -0.175 0.000 1.037 316 T CA 1.856 63.813 62.100 -0.238 0.000 1.146 316 T CB -0.448 68.395 68.868 -0.043 0.000 0.865 316 T HN 0.507 nan 8.240 nan 0.000 0.435 317 K N 1.126 121.466 120.400 -0.100 0.000 1.987 317 K HA -0.161 4.159 4.320 0.002 0.000 0.216 317 K C 2.521 179.079 176.600 -0.070 0.000 1.051 317 K CA 1.917 58.144 56.287 -0.100 0.000 0.942 317 K CB -0.423 31.987 32.500 -0.149 0.000 0.722 317 K HN 0.337 nan 8.250 nan 0.000 0.444 318 N N 1.296 119.984 118.700 -0.020 0.000 2.021 318 N HA -0.226 4.515 4.740 0.002 0.000 0.198 318 N C 1.890 177.371 175.510 -0.048 0.000 1.041 318 N CA 1.268 54.320 53.050 0.003 0.000 0.862 318 N CB -0.653 37.865 38.487 0.053 0.000 1.048 318 N HN 0.121 nan 8.380 nan 0.000 0.427 319 L N 0.752 121.883 121.223 -0.153 0.000 2.137 319 L HA -0.164 4.177 4.340 0.002 0.000 0.213 319 L C 2.213 179.019 176.870 -0.106 0.000 1.085 319 L CA 0.886 55.617 54.840 -0.181 0.000 0.760 319 L CB -0.167 41.608 42.059 -0.473 0.000 0.893 319 L HN 0.218 nan 8.230 nan 0.000 0.434 320 L N -1.313 119.846 121.223 -0.108 0.000 2.072 320 L HA -0.217 4.123 4.340 0.002 0.000 0.205 320 L C 2.450 179.285 176.870 -0.059 0.000 1.079 320 L CA 0.964 55.757 54.840 -0.079 0.000 0.752 320 L CB -0.396 41.615 42.059 -0.079 0.000 0.906 320 L HN 0.297 nan 8.230 nan 0.000 0.436 321 L N 0.069 121.258 121.223 -0.057 0.000 1.976 321 L HA -0.347 3.994 4.340 0.002 0.000 0.223 321 L C 2.305 179.136 176.870 -0.064 0.000 1.081 321 L CA 1.969 56.773 54.840 -0.059 0.000 0.784 321 L CB -0.904 41.130 42.059 -0.042 0.000 0.896 321 L HN 0.363 nan 8.230 nan 0.000 0.438 322 N N 0.005 118.679 118.700 -0.044 0.000 2.106 322 N HA -0.284 4.456 4.740 0.002 0.000 0.200 322 N C 1.624 177.073 175.510 -0.101 0.000 1.014 322 N CA 2.019 55.028 53.050 -0.070 0.000 0.891 322 N CB -0.518 37.992 38.487 0.038 0.000 1.069 322 N HN 0.363 nan 8.380 nan 0.000 0.490 323 E N -0.420 119.752 120.200 -0.047 0.000 2.097 323 E HA -0.123 4.228 4.350 0.002 0.000 0.196 323 E C 2.114 178.704 176.600 -0.016 0.000 1.000 323 E CA 1.477 57.851 56.400 -0.042 0.000 0.804 323 E CB -0.654 29.030 29.700 -0.027 0.000 0.740 323 E HN 0.518 nan 8.360 nan 0.000 0.454 324 G N 0.945 109.738 108.800 -0.011 0.000 2.484 324 G HA2 -0.224 3.737 3.960 0.002 0.000 0.215 324 G HA3 -0.224 3.737 3.960 0.002 0.000 0.215 324 G C 1.266 176.171 174.900 0.008 0.000 1.219 324 G CA 0.622 45.737 45.100 0.026 0.000 0.791 324 G HN 0.219 nan 8.290 nan 0.000 0.550 325 I N 0.567 121.074 120.570 -0.104 0.000 3.441 325 I HA 0.060 4.231 4.170 0.002 0.000 0.316 325 I C 2.149 178.115 176.117 -0.251 0.000 1.214 325 I CA 0.440 61.652 61.300 -0.146 0.000 1.226 325 I CB -0.134 37.768 38.000 -0.163 0.000 0.993 325 I HN 0.176 nan 8.210 nan 0.000 0.563 326 R N 0.058 120.443 120.500 -0.191 0.000 2.756 326 R HA 0.215 4.556 4.340 0.002 0.000 0.170 326 R C 2.312 178.531 176.300 -0.135 0.000 0.800 326 R CA 0.824 56.709 56.100 -0.359 0.000 1.052 326 R CB -0.218 29.824 30.300 -0.429 0.000 1.437 326 R HN 0.193 nan 8.270 nan 0.000 0.607 327 A N 0.468 123.298 122.820 0.017 0.000 1.883 327 A HA -0.185 4.136 4.320 0.002 0.000 0.217 327 A C 1.440 179.074 177.584 0.083 0.000 1.186 327 A CA 1.464 53.548 52.037 0.077 0.000 0.624 327 A CB -0.850 18.141 19.000 -0.015 0.000 0.822 327 A HN 0.496 nan 8.150 nan 0.000 0.444 328 W N -0.976 120.304 121.300 -0.033 0.000 2.436 328 W HA 0.123 4.784 4.660 0.001 0.000 0.284 328 W C 2.307 178.786 176.519 -0.067 0.000 1.225 328 W CA 1.008 58.338 57.345 -0.026 0.000 1.271 328 W CB -0.468 28.968 29.460 -0.040 0.000 1.114 328 W HN 0.336 nan 8.180 nan 0.000 0.559 329 M N 0.407 120.061 119.600 0.090 0.000 2.294 329 M HA 0.019 4.500 4.480 0.002 0.000 0.257 329 M C 2.535 178.793 176.300 -0.071 0.000 1.151 329 M CA 2.126 57.425 55.300 -0.002 0.000 1.088 329 M CB -1.003 31.546 32.600 -0.086 0.000 1.168 329 M HN -0.056 nan 8.290 nan 0.000 0.463 330 A N 0.614 123.362 122.820 -0.120 0.000 1.698 330 A HA -0.328 3.993 4.320 0.002 0.000 0.304 330 A C -0.369 177.134 177.584 -0.136 0.000 3.354 330 A CA 3.123 55.076 52.037 -0.140 0.000 0.884 330 A CB -3.143 15.604 19.000 -0.422 0.000 0.798 330 A HN 0.558 nan 8.150 nan 0.000 0.543 331 P HA -0.205 nan 4.420 nan 0.000 0.214 331 P C 1.695 178.976 177.300 -0.033 0.000 1.169 331 P CA 1.957 64.940 63.100 -0.195 0.000 0.908 331 P CB -0.136 31.284 31.700 -0.468 0.000 0.791 332 Q N -1.364 118.408 119.800 -0.047 0.000 2.444 332 Q HA -0.097 4.244 4.340 0.002 0.000 0.206 332 Q C 1.406 177.426 176.000 0.033 0.000 0.948 332 Q CA 0.587 56.383 55.803 -0.011 0.000 0.946 332 Q CB -0.236 28.500 28.738 -0.003 0.000 1.027 332 Q HN 0.168 nan 8.270 nan 0.000 0.513 333 D N -0.220 120.219 120.400 0.064 0.000 2.379 333 D HA -0.017 4.624 4.640 0.002 0.000 0.218 333 D C -0.069 176.307 176.300 0.127 0.000 1.006 333 D CA 0.490 54.567 54.000 0.128 0.000 0.893 333 D CB 0.559 41.459 40.800 0.166 0.000 1.019 333 D HN 0.270 nan 8.370 nan 0.000 0.503 334 Q N 1.552 121.421 119.800 0.116 0.000 2.851 334 Q HA 0.217 4.558 4.340 0.002 0.000 0.331 334 Q C -1.901 174.147 176.000 0.080 0.000 0.979 334 Q CA -1.495 54.359 55.803 0.085 0.000 0.955 334 Q CB 1.889 30.723 28.738 0.160 0.000 1.298 334 Q HN 0.162 nan 8.270 nan 0.000 0.432 335 P HA -0.285 nan 4.420 nan 0.000 0.216 335 P C 0.862 178.149 177.300 -0.023 0.000 1.153 335 P CA 1.747 64.853 63.100 0.010 0.000 0.858 335 P CB -0.006 31.686 31.700 -0.014 0.000 0.789 336 H N -0.756 118.223 119.070 -0.153 0.000 2.518 336 H HA 0.083 4.640 4.556 0.001 0.000 0.289 336 H C 1.060 176.254 175.328 -0.223 0.000 1.051 336 H CA 0.495 56.449 56.048 -0.157 0.000 1.280 336 H CB -0.566 29.123 29.762 -0.122 0.000 1.380 336 H HN 0.176 nan 8.280 nan 0.000 0.566 337 E N 1.146 120.896 120.200 -0.750 0.000 2.663 337 E HA 0.111 4.462 4.350 0.002 0.000 0.240 337 E C -0.758 175.352 176.600 -0.817 0.000 1.227 337 E CA -0.576 55.330 56.400 -0.824 0.000 1.528 337 E CB -0.371 28.706 29.700 -1.039 0.000 1.472 337 E HN 0.362 nan 8.360 nan 0.000 0.433 338 N N 1.324 119.749 118.700 -0.458 0.000 3.096 338 N HA -0.221 4.520 4.740 0.002 0.000 0.305 338 N C -1.136 174.161 175.510 -0.355 0.000 1.112 338 N CA 0.654 53.514 53.050 -0.316 0.000 0.852 338 N CB -0.354 38.009 38.487 -0.207 0.000 0.946 338 N HN 0.248 nan 8.380 nan 0.000 0.628 339 F N 0.317 120.108 119.950 -0.264 0.000 2.443 339 F HA 0.202 4.730 4.527 0.001 0.000 0.353 339 F C 0.786 176.407 175.800 -0.298 0.000 1.101 339 F CA -0.883 56.886 58.000 -0.384 0.000 1.226 339 F CB 0.759 39.320 39.000 -0.732 0.000 1.140 339 F HN 0.008 nan 8.300 nan 0.000 0.557 340 V N 3.020 123.000 119.914 0.109 0.000 2.305 340 V HA 0.401 4.522 4.120 0.002 0.000 0.275 340 V C -0.935 175.419 176.094 0.434 0.000 1.020 340 V CA -0.755 61.636 62.300 0.152 0.000 0.811 340 V CB 0.556 32.444 31.823 0.108 0.000 1.031 340 V HN 0.409 nan 8.190 nan 0.000 0.439 341 F N 4.244 124.170 119.950 -0.039 0.000 2.359 341 F HA 0.677 5.204 4.527 0.001 0.000 0.369 341 F C -1.687 174.035 175.800 -0.131 0.000 1.084 341 F CA -3.167 54.770 58.000 -0.106 0.000 1.096 341 F CB 0.961 39.850 39.000 -0.185 0.000 1.335 341 F HN 0.398 nan 8.300 nan 0.000 0.457 342 P HA -0.008 nan 4.420 nan 0.000 0.270 342 P C 1.188 178.426 177.300 -0.103 0.000 1.221 342 P CA 0.054 63.125 63.100 -0.048 0.000 0.788 342 P CB 1.008 32.671 31.700 -0.062 0.000 0.904 343 E N 0.674 120.820 120.200 -0.090 0.000 2.072 343 E HA -0.192 4.159 4.350 0.002 0.000 0.191 343 E C 1.425 177.952 176.600 -0.121 0.000 0.985 343 E CA 1.013 57.345 56.400 -0.114 0.000 0.801 343 E CB 0.164 29.823 29.700 -0.070 0.000 0.750 343 E HN 0.591 nan 8.360 nan 0.000 0.452 344 E N 0.463 120.606 120.200 -0.095 0.000 1.997 344 E HA -0.216 4.135 4.350 0.002 0.000 0.201 344 E C 2.137 178.661 176.600 -0.128 0.000 1.011 344 E CA 1.757 58.104 56.400 -0.089 0.000 0.847 344 E CB -0.788 28.869 29.700 -0.071 0.000 0.787 344 E HN 0.098 nan 8.360 nan 0.000 0.472 345 V N 1.783 121.602 119.914 -0.157 0.000 2.295 345 V HA -0.295 3.826 4.120 0.002 0.000 0.262 345 V C 1.692 177.623 176.094 -0.271 0.000 1.098 345 V CA 1.845 64.012 62.300 -0.223 0.000 1.095 345 V CB -1.318 30.323 31.823 -0.304 0.000 0.704 345 V HN 0.360 nan 8.190 nan 0.000 0.454 346 L N 3.355 124.388 121.223 -0.316 0.000 2.660 346 L HA 0.194 4.535 4.340 0.002 0.000 0.272 346 L C -1.999 174.788 176.870 -0.138 0.000 1.194 346 L CA -1.134 53.497 54.840 -0.348 0.000 0.945 346 L CB -0.290 41.455 42.059 -0.523 0.000 1.212 346 L HN 0.079 nan 8.230 nan 0.000 0.490 347 P HA 0.387 nan 4.420 nan 0.000 0.272 347 P C -1.535 175.900 177.300 0.225 0.000 1.223 347 P CA -0.295 62.839 63.100 0.057 0.000 0.784 347 P CB 0.625 32.343 31.700 0.030 0.000 0.923 348 R N -0.027 120.558 120.500 0.141 0.000 3.964 348 R HA 0.406 4.746 4.340 0.002 0.000 0.244 348 R C -0.304 176.029 176.300 0.055 0.000 1.004 348 R CA -0.773 55.414 56.100 0.145 0.000 1.148 348 R CB -0.360 30.132 30.300 0.320 0.000 1.234 348 R HN 0.552 nan 8.270 nan 0.000 0.567 349 G N 1.561 110.365 108.800 0.007 0.000 2.846 349 G HA2 -0.095 3.866 3.960 0.002 0.000 0.257 349 G HA3 -0.095 3.866 3.960 0.002 0.000 0.257 349 G C -0.302 174.598 174.900 0.000 0.000 1.253 349 G CA -0.018 45.076 45.100 -0.011 0.000 0.918 349 G HN 0.759 nan 8.290 nan 0.000 0.597 350 N N -0.687 118.007 118.700 -0.009 0.000 2.444 350 N HA 0.410 5.151 4.740 0.002 0.000 0.271 350 N C 0.828 176.334 175.510 -0.006 0.000 1.069 350 N CA 0.909 53.956 53.050 -0.005 0.000 0.965 350 N CB 0.839 39.320 38.487 -0.010 0.000 1.092 350 N HN 1.292 nan 8.380 nan 0.000 0.476 351 A N 2.071 124.891 122.820 0.001 0.000 3.907 351 A HA -0.206 4.115 4.320 0.002 0.000 0.257 351 A C -0.229 177.355 177.584 0.001 0.000 0.945 351 A CA 0.954 52.991 52.037 0.001 0.000 1.394 351 A CB -2.130 16.867 19.000 -0.006 0.000 1.011 351 A HN 0.518 nan 8.150 nan 0.000 0.829 352 L N 0.000 121.221 121.223 -0.004 0.000 2.949 352 L HA 0.000 4.341 4.340 0.002 0.000 0.249 352 L CA 0.000 54.830 54.840 -0.016 0.000 0.813 352 L CB 0.000 42.027 42.059 -0.053 0.000 0.961 352 L HN 0.000 nan 8.230 nan 0.000 0.502