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 2i1l_1_A DATA FIRST_RESID 2 DATA SEQUENCE VVSIGVFDGV HIGHQKVLRT XKEIAFFRKD DSLIYTISYP PEYFLPDFPG DATA SEQUENCE LLXTVESRVE XLSRYARTVV LDFFRIKDLT PEGFVERYLS GVSAVVVGRD DATA SEQUENCE FRFGKNASGN ASFLRKKGVE VYEIEDVVVQ GKRVSSSLIR NLVQEGRVEE DATA SEQUENCE IPAYLGRYFE IEGIVXXXXX XXXXXXFPTA NIDRGNEKLV DLKRGVYLVR DATA SEQUENCE VHLPDGKKKF GVXNVGFXXX XXXXRNVKYE VYILDFEGDL YGQRLKLEVL DATA SEQUENCE KFXRDEKKXX XXEELKAAID QDVKSARNXI DDIINSKFE 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.070 176.094 -0.040 0.000 1.182 2 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 2 V CB 0.000 31.813 31.823 -0.017 0.000 1.184 3 V N 3.585 123.486 119.914 -0.022 0.000 2.971 3 V HA 0.826 4.948 4.120 0.004 0.000 0.309 3 V C -0.362 175.726 176.094 -0.011 0.000 1.130 3 V CA -0.085 62.185 62.300 -0.050 0.000 0.964 3 V CB 2.391 34.185 31.823 -0.048 0.000 1.029 3 V HN 1.205 nan 8.190 nan 0.000 0.427 4 S N 3.627 119.317 115.700 -0.015 0.000 2.478 4 S HA 0.838 5.310 4.470 0.004 0.000 0.312 4 S C -0.937 173.736 174.600 0.121 0.000 1.094 4 S CA -0.610 57.609 58.200 0.033 0.000 1.081 4 S CB 1.202 64.410 63.200 0.014 0.000 1.007 4 S HN 0.536 nan 8.310 nan 0.000 0.475 5 I N 2.715 123.295 120.570 0.016 0.000 2.404 5 I HA 0.831 5.003 4.170 0.004 0.000 0.293 5 I C 0.710 176.694 176.117 -0.221 0.000 0.992 5 I CA -0.386 60.922 61.300 0.014 0.000 1.149 5 I CB 1.706 39.718 38.000 0.020 0.000 1.315 5 I HN 1.021 nan 8.210 nan 0.000 0.446 6 G N 3.531 112.157 108.800 -0.290 0.000 2.321 6 G HA2 0.340 4.303 3.960 0.004 0.000 0.296 6 G HA3 0.340 4.303 3.960 0.004 0.000 0.296 6 G C -0.153 174.280 174.900 -0.780 0.000 1.287 6 G CA -0.491 44.163 45.100 -0.743 0.000 0.846 6 G HN 0.253 nan 8.290 nan 0.000 0.508 7 V N -0.795 118.643 119.914 -0.794 0.000 2.341 7 V HA 0.245 4.367 4.120 0.004 0.000 0.240 7 V C 1.424 177.250 176.094 -0.446 0.000 1.035 7 V CA 1.662 63.695 62.300 -0.445 0.000 1.033 7 V CB -1.181 30.499 31.823 -0.238 0.000 0.678 7 V HN 1.105 nan 8.190 nan 0.000 0.464 8 F N 0.452 120.110 119.950 -0.486 0.000 3.056 8 F HA -0.149 4.380 4.527 0.004 0.000 0.301 8 F C 0.188 175.741 175.800 -0.412 0.000 0.907 8 F CA 0.276 57.740 58.000 -0.893 0.000 1.113 8 F CB -2.435 36.240 39.000 -0.541 0.000 1.123 8 F HN 0.314 nan 8.300 nan 0.000 0.661 9 D N 0.572 120.945 120.400 -0.045 0.000 2.358 9 D HA 0.434 5.077 4.640 0.004 0.000 0.258 9 D C 1.278 177.728 176.300 0.249 0.000 1.223 9 D CA 1.924 56.002 54.000 0.129 0.000 0.886 9 D CB 0.691 41.600 40.800 0.182 0.000 1.120 9 D HN 0.642 nan 8.370 nan 0.000 0.482 10 G N 2.551 111.471 108.800 0.199 0.000 2.317 10 G HA2 -0.303 3.660 3.960 0.004 0.000 0.227 10 G HA3 -0.303 3.660 3.960 0.004 0.000 0.227 10 G C 0.662 175.699 174.900 0.228 0.000 1.042 10 G CA -0.066 45.171 45.100 0.228 0.000 0.623 10 G HN 1.409 nan 8.290 nan 0.000 0.509 11 V N 1.826 121.934 119.914 0.323 0.000 6.016 11 V HA -0.182 3.941 4.120 0.004 0.000 0.265 11 V C 0.869 177.094 176.094 0.219 0.000 0.621 11 V CA 2.228 64.690 62.300 0.270 0.000 0.592 11 V CB -2.619 29.247 31.823 0.072 0.000 0.298 11 V HN 1.828 nan 8.190 nan 0.000 0.615 12 H N 0.234 119.444 119.070 0.234 0.000 2.490 12 H HA 0.672 5.231 4.556 0.004 0.000 0.354 12 H C 1.199 176.509 175.328 -0.030 0.000 1.365 12 H CA -0.835 55.225 56.048 0.020 0.000 1.413 12 H CB 0.387 30.113 29.762 -0.059 0.000 1.631 12 H HN -0.048 nan 8.280 nan 0.000 0.607 13 I N 0.308 121.032 120.570 0.256 0.000 2.229 13 I HA -0.239 3.933 4.170 0.004 0.000 0.250 13 I C 2.414 178.637 176.117 0.177 0.000 1.096 13 I CA 2.108 63.495 61.300 0.146 0.000 1.358 13 I CB -1.897 36.132 38.000 0.049 0.000 1.047 13 I HN 0.935 nan 8.210 nan 0.000 0.422 14 G N -0.985 108.016 108.800 0.336 0.000 2.421 14 G HA2 -0.196 3.766 3.960 0.004 0.000 0.217 14 G HA3 -0.196 3.766 3.960 0.004 0.000 0.217 14 G C 1.534 176.551 174.900 0.196 0.000 1.143 14 G CA 0.551 45.796 45.100 0.242 0.000 0.784 14 G HN 0.481 nan 8.290 nan 0.000 0.541 15 H N -0.048 119.100 119.070 0.131 0.000 2.363 15 H HA 0.001 4.560 4.556 0.005 0.000 0.301 15 H C 2.881 178.123 175.328 -0.142 0.000 1.074 15 H CA 1.128 57.165 56.048 -0.018 0.000 1.354 15 H CB 0.156 29.838 29.762 -0.134 0.000 1.397 15 H HN 0.353 nan 8.280 nan 0.000 0.516 16 Q N 0.875 120.676 119.800 0.001 0.000 2.030 16 Q HA -0.213 4.130 4.340 0.004 0.000 0.204 16 Q C 2.249 178.203 176.000 -0.076 0.000 0.986 16 Q CA 1.511 57.250 55.803 -0.107 0.000 0.843 16 Q CB -0.078 28.689 28.738 0.049 0.000 0.904 16 Q HN 0.149 nan 8.270 nan 0.000 0.420 17 K N 0.781 121.188 120.400 0.013 0.000 2.127 17 K HA -0.179 4.144 4.320 0.004 0.000 0.208 17 K C 1.749 178.349 176.600 -0.001 0.000 1.047 17 K CA 1.433 57.733 56.287 0.021 0.000 0.927 17 K CB -0.401 32.131 32.500 0.053 0.000 0.716 17 K HN 0.077 nan 8.250 nan 0.000 0.450 18 V N 0.622 120.538 119.914 0.004 0.000 2.453 18 V HA -0.161 3.961 4.120 0.004 0.000 0.247 18 V C 2.218 178.245 176.094 -0.112 0.000 1.048 18 V CA 1.566 63.865 62.300 -0.002 0.000 1.049 18 V CB -0.363 31.525 31.823 0.109 0.000 0.672 18 V HN 0.271 nan 8.190 nan 0.000 0.457 19 L N -0.870 120.194 121.223 -0.264 0.000 2.131 19 L HA -0.032 4.311 4.340 0.004 0.000 0.206 19 L C 2.757 179.502 176.870 -0.209 0.000 1.087 19 L CA 1.179 55.777 54.840 -0.403 0.000 0.767 19 L CB -0.536 40.950 42.059 -0.955 0.000 0.917 19 L HN 0.196 nan 8.230 nan 0.000 0.441 20 R N -0.452 119.980 120.500 -0.114 0.000 2.092 20 R HA -0.038 4.304 4.340 0.004 0.000 0.231 20 R C 1.021 177.307 176.300 -0.023 0.000 1.119 20 R CA 0.811 56.911 56.100 0.001 0.000 0.970 20 R CB -0.318 30.000 30.300 0.030 0.000 0.864 20 R HN 0.307 nan 8.270 nan 0.000 0.440 24 E N 1.686 121.895 120.200 0.016 0.000 2.072 24 E HA 0.009 4.362 4.350 0.004 0.000 0.191 24 E C 1.869 178.573 176.600 0.175 0.000 0.985 24 E CA 1.384 57.830 56.400 0.078 0.000 0.801 24 E CB 0.035 29.789 29.700 0.090 0.000 0.750 24 E HN 0.241 nan 8.360 nan 0.000 0.452 25 I N 0.779 121.380 120.570 0.051 0.000 2.252 25 I HA -0.240 3.932 4.170 0.004 0.000 0.245 25 I C 2.550 178.706 176.117 0.065 0.000 1.102 25 I CA 0.916 62.232 61.300 0.026 0.000 1.385 25 I CB -0.389 37.487 38.000 -0.208 0.000 1.064 25 I HN 0.221 nan 8.210 nan 0.000 0.414 26 A N 0.852 123.686 122.820 0.022 0.000 1.883 26 A HA -0.289 4.033 4.320 0.004 0.000 0.217 26 A C 2.265 179.844 177.584 -0.008 0.000 1.186 26 A CA 1.664 53.704 52.037 0.005 0.000 0.624 26 A CB -1.121 17.874 19.000 -0.008 0.000 0.822 26 A HN 0.458 nan 8.150 nan 0.000 0.444 27 F N -0.404 119.460 119.950 -0.143 0.000 2.091 27 F HA -0.175 4.356 4.527 0.005 0.000 0.299 27 F C 1.562 177.172 175.800 -0.317 0.000 1.103 27 F CA 1.700 59.533 58.000 -0.279 0.000 1.228 27 F CB -0.298 38.428 39.000 -0.456 0.000 0.984 27 F HN 0.202 nan 8.300 nan 0.000 0.477 28 F N 0.209 120.216 119.950 0.095 0.000 2.769 28 F HA 0.150 4.679 4.527 0.004 0.000 0.304 28 F C 1.434 177.202 175.800 -0.053 0.000 1.158 28 F CA 0.299 58.314 58.000 0.024 0.000 1.398 28 F CB -0.082 38.987 39.000 0.115 0.000 1.094 28 F HN -0.098 nan 8.300 nan 0.000 0.553 29 R N -0.447 120.064 120.500 0.018 0.000 2.539 29 R HA 0.073 4.416 4.340 0.004 0.000 0.342 29 R C 0.136 176.392 176.300 -0.073 0.000 0.941 29 R CA -0.197 55.905 56.100 0.004 0.000 1.146 29 R CB 0.322 30.643 30.300 0.035 0.000 1.541 29 R HN -0.028 nan 8.270 nan 0.000 0.525 30 K N 1.039 121.335 120.400 -0.173 0.000 3.003 30 K HA -0.247 4.076 4.320 0.004 0.000 0.257 30 K C -0.359 176.177 176.600 -0.106 0.000 0.958 30 K CA 1.175 57.349 56.287 -0.190 0.000 0.707 30 K CB -1.522 30.876 32.500 -0.171 0.000 1.279 30 K HN 0.163 nan 8.250 nan 0.000 0.479 31 D N 0.241 120.594 120.400 -0.077 0.000 2.388 31 D HA 0.243 4.886 4.640 0.004 0.000 0.254 31 D C -0.336 175.935 176.300 -0.048 0.000 1.111 31 D CA -0.762 53.211 54.000 -0.046 0.000 0.993 31 D CB 0.966 41.753 40.800 -0.021 0.000 1.118 31 D HN 0.168 nan 8.370 nan 0.000 0.502 32 D N -0.527 119.849 120.400 -0.041 0.000 2.340 32 D HA 0.331 4.974 4.640 0.004 0.000 0.251 32 D C -0.912 175.359 176.300 -0.048 0.000 1.080 32 D CA -0.167 53.806 54.000 -0.044 0.000 0.971 32 D CB 1.141 41.914 40.800 -0.043 0.000 1.137 32 D HN 0.088 nan 8.370 nan 0.000 0.475 33 S N 0.452 116.119 115.700 -0.055 0.000 2.482 33 S HA 0.632 5.105 4.470 0.004 0.000 0.303 33 S C -1.002 173.541 174.600 -0.097 0.000 1.091 33 S CA -0.617 57.543 58.200 -0.067 0.000 1.057 33 S CB 1.330 64.500 63.200 -0.050 0.000 1.031 33 S HN 0.373 nan 8.310 nan 0.000 0.485 34 L N 4.066 125.208 121.223 -0.135 0.000 2.505 34 L HA 0.636 4.978 4.340 0.004 0.000 0.266 34 L C -1.810 174.913 176.870 -0.245 0.000 0.954 34 L CA -0.214 54.499 54.840 -0.211 0.000 0.852 34 L CB 1.242 43.120 42.059 -0.301 0.000 1.282 34 L HN 0.662 nan 8.230 nan 0.000 0.403 35 I N 5.372 125.819 120.570 -0.205 0.000 2.321 35 I HA 0.296 4.468 4.170 0.004 0.000 0.291 35 I C -1.080 174.987 176.117 -0.084 0.000 0.998 35 I CA -0.543 60.679 61.300 -0.131 0.000 1.227 35 I CB 1.068 39.000 38.000 -0.112 0.000 1.368 35 I HN 0.493 nan 8.210 nan 0.000 0.466 36 Y N 4.269 124.596 120.300 0.045 0.000 2.385 36 Y HA 0.255 4.808 4.550 0.004 0.000 0.341 36 Y C 0.673 176.613 175.900 0.068 0.000 0.965 36 Y CA -0.716 57.395 58.100 0.019 0.000 1.180 36 Y CB 1.563 40.022 38.460 -0.002 0.000 1.139 36 Y HN 0.346 nan 8.280 nan 0.000 0.502 37 T N 6.232 120.915 114.554 0.214 0.000 2.801 37 T HA 0.474 4.826 4.350 0.004 0.000 0.306 37 T C -0.006 174.692 174.700 -0.003 0.000 1.020 37 T CA -0.575 61.601 62.100 0.127 0.000 0.948 37 T CB -0.443 68.517 68.868 0.154 0.000 0.962 37 T HN 0.453 nan 8.240 nan 0.000 0.465 38 I N 4.896 125.433 120.570 -0.054 0.000 2.742 38 I HA -0.019 4.154 4.170 0.004 0.000 0.287 38 I C 2.064 178.088 176.117 -0.154 0.000 1.186 38 I CA -0.060 61.190 61.300 -0.084 0.000 1.417 38 I CB 0.861 38.826 38.000 -0.058 0.000 1.377 38 I HN 0.792 nan 8.210 nan 0.000 0.556 39 S N 5.926 121.480 115.700 -0.243 0.000 2.374 39 S HA -0.186 4.287 4.470 0.004 0.000 0.227 39 S C 0.237 174.399 174.600 -0.730 0.000 1.037 39 S CA 1.057 58.933 58.200 -0.541 0.000 1.024 39 S CB -0.159 62.564 63.200 -0.795 0.000 0.861 39 S HN 0.542 nan 8.310 nan 0.000 0.456 40 Y N 1.608 121.725 120.300 -0.305 0.000 2.492 40 Y HA 0.650 5.203 4.550 0.004 0.000 0.346 40 Y C -2.652 173.037 175.900 -0.351 0.000 0.997 40 Y CA -3.287 54.458 58.100 -0.590 0.000 1.025 40 Y CB 1.105 38.841 38.460 -1.207 0.000 1.263 40 Y HN 0.006 nan 8.280 nan 0.000 0.454 41 P HA 0.113 nan 4.420 nan 0.000 0.272 41 P C -2.112 175.145 177.300 -0.072 0.000 1.240 41 P CA -1.357 61.706 63.100 -0.062 0.000 0.791 41 P CB 1.061 32.745 31.700 -0.027 0.000 0.978 42 P HA -0.151 nan 4.420 nan 0.000 0.219 42 P C 0.431 177.749 177.300 0.030 0.000 1.146 42 P CA 1.698 64.880 63.100 0.136 0.000 0.808 42 P CB 0.008 31.768 31.700 0.100 0.000 0.779 43 E N -2.152 118.000 120.200 -0.081 0.000 2.465 43 E HA 0.002 4.355 4.350 0.004 0.000 0.195 43 E C 1.494 177.818 176.600 -0.461 0.000 1.028 43 E CA -0.399 55.941 56.400 -0.099 0.000 0.899 43 E CB -1.260 28.492 29.700 0.087 0.000 1.032 43 E HN 0.226 nan 8.360 nan 0.000 0.468 44 Y N 0.512 120.220 120.300 -0.985 0.000 2.193 44 Y HA -0.244 4.308 4.550 0.004 0.000 0.285 44 Y C 0.996 176.236 175.900 -1.100 0.000 1.166 44 Y CA 1.572 58.731 58.100 -1.568 0.000 1.181 44 Y CB -0.107 37.420 38.460 -1.555 0.000 0.976 44 Y HN 0.077 nan 8.280 nan 0.000 0.520 45 F N -0.113 119.567 119.950 -0.450 0.000 2.615 45 F HA 0.073 4.603 4.527 0.005 0.000 0.297 45 F C 0.883 176.570 175.800 -0.188 0.000 1.124 45 F CA -0.071 57.730 58.000 -0.332 0.000 1.451 45 F CB -0.590 38.301 39.000 -0.181 0.000 1.103 45 F HN -0.182 nan 8.300 nan 0.000 0.569 46 L N 1.786 123.007 121.223 -0.002 0.000 2.506 46 L HA -0.041 4.302 4.340 0.004 0.000 0.281 46 L C -1.151 175.740 176.870 0.035 0.000 1.228 46 L CA -1.147 53.719 54.840 0.044 0.000 0.850 46 L CB -0.071 42.028 42.059 0.067 0.000 1.110 46 L HN -0.109 nan 8.230 nan 0.000 0.496 47 P HA -0.111 nan 4.420 nan 0.000 0.223 47 P C 0.440 177.756 177.300 0.026 0.000 1.151 47 P CA 0.850 63.962 63.100 0.019 0.000 0.787 47 P CB 0.054 31.763 31.700 0.015 0.000 0.788 48 D N -1.508 118.919 120.400 0.045 0.000 2.336 48 D HA -0.024 4.619 4.640 0.004 0.000 0.228 48 D C -0.224 176.109 176.300 0.054 0.000 1.120 48 D CA -0.544 53.477 54.000 0.036 0.000 0.839 48 D CB -0.737 40.082 40.800 0.032 0.000 0.932 48 D HN 0.095 nan 8.370 nan 0.000 0.509 49 F N 2.145 122.048 119.950 -0.078 0.000 2.424 49 F HA 0.307 4.837 4.527 0.005 0.000 0.356 49 F C -1.433 174.319 175.800 -0.081 0.000 1.110 49 F CA -2.367 55.578 58.000 -0.091 0.000 1.161 49 F CB 1.455 40.354 39.000 -0.168 0.000 1.115 49 F HN -0.273 nan 8.300 nan 0.000 0.507 50 P HA 0.106 nan 4.420 nan 0.000 0.216 50 P C -0.167 176.875 177.300 -0.430 0.000 1.150 50 P CA 1.458 64.267 63.100 -0.484 0.000 0.837 50 P CB -0.123 31.296 31.700 -0.468 0.000 0.786 51 G N -1.838 106.496 108.800 -0.776 0.000 2.484 51 G HA2 -0.067 3.895 3.960 0.004 0.000 0.685 51 G HA3 -0.067 3.895 3.960 0.004 0.000 0.685 51 G C -1.166 173.796 174.900 0.104 0.000 1.294 51 G CA -1.066 44.010 45.100 -0.039 0.000 0.879 51 G HN 0.138 nan 8.290 nan 0.000 0.646 52 L N 1.090 122.537 121.223 0.374 0.000 2.426 52 L HA 0.408 4.750 4.340 0.004 0.000 0.271 52 L C 1.575 178.569 176.870 0.207 0.000 1.169 52 L CA -0.668 54.356 54.840 0.306 0.000 0.836 52 L CB 0.470 42.711 42.059 0.304 0.000 1.112 52 L HN 0.544 nan 8.230 nan 0.000 0.465 56 V N 0.923 120.847 119.914 0.016 0.000 2.392 56 V HA -0.138 3.984 4.120 0.004 0.000 0.249 56 V C 2.714 178.796 176.094 -0.020 0.000 1.059 56 V CA 2.541 64.822 62.300 -0.031 0.000 1.051 56 V CB -0.961 30.807 31.823 -0.093 0.000 0.658 56 V HN 1.028 nan 8.190 nan 0.000 0.455 57 E N 0.358 120.553 120.200 -0.009 0.000 2.023 57 E HA -0.232 4.121 4.350 0.004 0.000 0.196 57 E C 2.387 178.977 176.600 -0.017 0.000 1.003 57 E CA 1.830 58.223 56.400 -0.012 0.000 0.809 57 E CB -0.202 29.494 29.700 -0.007 0.000 0.755 57 E HN 0.552 nan 8.360 nan 0.000 0.449 58 S N 0.331 116.018 115.700 -0.021 0.000 2.370 58 S HA -0.230 4.243 4.470 0.004 0.000 0.226 58 S C 1.901 176.489 174.600 -0.020 0.000 1.033 58 S CA 1.516 59.697 58.200 -0.031 0.000 1.011 58 S CB -0.395 62.777 63.200 -0.047 0.000 0.852 58 S HN 0.292 nan 8.310 nan 0.000 0.457 59 R N 0.773 121.268 120.500 -0.007 0.000 2.105 59 R HA -0.100 4.243 4.340 0.004 0.000 0.239 59 R C 1.936 178.235 176.300 -0.001 0.000 1.135 59 R CA 1.472 57.575 56.100 0.005 0.000 0.967 59 R CB -0.360 29.948 30.300 0.013 0.000 0.861 59 R HN 0.272 nan 8.270 nan 0.000 0.442 60 V N 1.196 121.105 119.914 -0.008 0.000 2.453 60 V HA -0.124 3.999 4.120 0.004 0.000 0.247 60 V C 0.905 176.992 176.094 -0.012 0.000 1.048 60 V CA 1.404 63.698 62.300 -0.010 0.000 1.049 60 V CB -0.409 31.407 31.823 -0.012 0.000 0.672 60 V HN 0.425 nan 8.190 nan 0.000 0.457 64 S N 1.007 116.720 115.700 0.021 0.000 2.368 64 S HA -0.142 4.331 4.470 0.004 0.000 0.225 64 S C 1.363 175.953 174.600 -0.017 0.000 1.030 64 S CA 1.664 59.862 58.200 -0.003 0.000 0.999 64 S CB -0.185 63.002 63.200 -0.020 0.000 0.844 64 S HN 0.443 nan 8.310 nan 0.000 0.459 65 R N -0.503 119.965 120.500 -0.054 0.000 4.054 65 R HA 0.149 4.492 4.340 0.004 0.000 0.227 65 R C -0.028 176.082 176.300 -0.317 0.000 1.902 65 R CA 0.558 56.554 56.100 -0.173 0.000 1.590 65 R CB -0.473 29.691 30.300 -0.228 0.000 1.245 65 R HN 0.357 nan 8.270 nan 0.000 0.647 66 Y N -0.994 119.251 120.300 -0.092 0.000 2.463 66 Y HA 0.428 4.981 4.550 0.004 0.000 0.288 66 Y C 0.249 176.089 175.900 -0.101 0.000 1.041 66 Y CA 0.217 58.254 58.100 -0.104 0.000 1.054 66 Y CB 1.409 39.783 38.460 -0.142 0.000 1.380 66 Y HN 0.400 nan 8.280 nan 0.000 0.581 67 A N 0.188 123.041 122.820 0.055 0.000 2.529 67 A HA 0.397 4.719 4.320 0.004 0.000 0.300 67 A C -1.173 176.393 177.584 -0.031 0.000 0.942 67 A CA -0.918 51.114 52.037 -0.007 0.000 0.614 67 A CB 0.277 19.260 19.000 -0.028 0.000 1.367 67 A HN 0.090 nan 8.150 nan 0.000 0.443 68 R N 0.458 120.930 120.500 -0.047 0.000 2.583 68 R HA 0.351 4.693 4.340 0.004 0.000 0.274 68 R C -0.008 176.253 176.300 -0.065 0.000 0.998 68 R CA 1.462 57.532 56.100 -0.051 0.000 1.081 68 R CB 0.100 30.366 30.300 -0.056 0.000 0.940 68 R HN 1.052 nan 8.270 nan 0.000 0.413 69 T N 0.499 115.025 114.554 -0.047 0.000 2.848 69 T HA 0.496 4.849 4.350 0.004 0.000 0.285 69 T C -0.526 174.168 174.700 -0.011 0.000 0.995 69 T CA -0.922 61.154 62.100 -0.041 0.000 0.970 69 T CB 1.856 70.708 68.868 -0.027 0.000 0.976 69 T HN 0.224 nan 8.240 nan 0.000 0.441 70 V N 3.002 122.925 119.914 0.015 0.000 2.555 70 V HA 0.495 4.618 4.120 0.004 0.000 0.302 70 V C -0.078 176.082 176.094 0.110 0.000 1.038 70 V CA -0.899 61.449 62.300 0.079 0.000 0.887 70 V CB 2.087 34.002 31.823 0.154 0.000 0.991 70 V HN 0.903 nan 8.190 nan 0.000 0.434 71 V N 5.967 125.912 119.914 0.052 0.000 2.406 71 V HA 0.319 4.442 4.120 0.004 0.000 0.272 71 V C 0.086 176.160 176.094 -0.033 0.000 1.043 71 V CA -0.350 61.953 62.300 0.005 0.000 0.915 71 V CB 1.146 32.950 31.823 -0.032 0.000 0.988 71 V HN 0.573 nan 8.190 nan 0.000 0.466 72 L N 4.497 125.670 121.223 -0.083 0.000 2.261 72 L HA 0.317 4.660 4.340 0.004 0.000 0.289 72 L C 0.532 177.341 176.870 -0.101 0.000 1.059 72 L CA -0.359 54.366 54.840 -0.192 0.000 0.816 72 L CB 0.785 42.657 42.059 -0.311 0.000 1.191 72 L HN 0.625 nan 8.230 nan 0.000 0.431 73 D N 2.950 123.328 120.400 -0.036 0.000 2.412 73 D HA -0.152 4.490 4.640 0.004 0.000 0.257 73 D C 0.973 177.326 176.300 0.089 0.000 1.217 73 D CA 0.155 54.185 54.000 0.049 0.000 0.897 73 D CB 0.613 41.492 40.800 0.131 0.000 1.132 73 D HN 0.411 nan 8.370 nan 0.000 0.493 74 F N 4.735 124.617 119.950 -0.113 0.000 2.106 74 F HA -0.328 4.202 4.527 0.004 0.000 0.299 74 F C 1.122 176.812 175.800 -0.183 0.000 1.082 74 F CA 1.807 59.693 58.000 -0.189 0.000 1.244 74 F CB -0.277 38.557 39.000 -0.276 0.000 0.997 74 F HN 0.405 nan 8.300 nan 0.000 0.486 75 F N 0.103 120.127 119.950 0.123 0.000 2.219 75 F HA 0.074 4.604 4.527 0.004 0.000 0.294 75 F C 2.285 178.067 175.800 -0.029 0.000 1.086 75 F CA 0.865 58.862 58.000 -0.004 0.000 1.330 75 F CB -0.704 38.386 39.000 0.151 0.000 1.047 75 F HN -0.296 nan 8.300 nan 0.000 0.495 76 R N 0.972 121.609 120.500 0.229 0.000 2.377 76 R HA -0.044 4.298 4.340 0.004 0.000 0.207 76 R C 1.292 177.682 176.300 0.151 0.000 1.075 76 R CA 1.404 57.605 56.100 0.168 0.000 1.035 76 R CB -0.657 29.748 30.300 0.176 0.000 0.857 76 R HN 0.552 nan 8.270 nan 0.000 0.475 77 I N -3.250 117.362 120.570 0.071 0.000 4.887 77 I HA 0.074 4.247 4.170 0.004 0.000 0.349 77 I C 1.336 177.417 176.117 -0.059 0.000 1.266 77 I CA -0.358 61.004 61.300 0.103 0.000 1.376 77 I CB 0.301 38.419 38.000 0.198 0.000 1.556 77 I HN -0.180 nan 8.210 nan 0.000 0.530 78 K N 0.626 120.878 120.400 -0.246 0.000 2.574 78 K HA 0.039 4.362 4.320 0.004 0.000 0.193 78 K C 0.164 176.645 176.600 -0.199 0.000 1.035 78 K CA 1.346 57.423 56.287 -0.350 0.000 0.982 78 K CB -0.163 31.930 32.500 -0.680 0.000 0.795 78 K HN 0.294 nan 8.250 nan 0.000 0.491 79 D N 0.873 121.211 120.400 -0.105 0.000 2.538 79 D HA 0.185 4.828 4.640 0.004 0.000 0.231 79 D C -0.402 175.875 176.300 -0.039 0.000 1.229 79 D CA -0.096 53.864 54.000 -0.066 0.000 0.828 79 D CB 0.426 41.207 40.800 -0.031 0.000 1.035 79 D HN 0.182 nan 8.370 nan 0.000 0.495 80 L N 1.026 122.235 121.223 -0.023 0.000 2.322 80 L HA 0.343 4.685 4.340 0.004 0.000 0.279 80 L C 0.959 177.806 176.870 -0.039 0.000 1.036 80 L CA -0.636 54.217 54.840 0.021 0.000 0.807 80 L CB 1.582 43.731 42.059 0.150 0.000 1.226 80 L HN -0.111 nan 8.230 nan 0.000 0.433 81 T N -1.254 113.280 114.554 -0.033 0.000 2.882 81 T HA 0.237 4.590 4.350 0.004 0.000 0.287 81 T C -1.977 172.681 174.700 -0.070 0.000 1.014 81 T CA -1.688 60.350 62.100 -0.102 0.000 1.049 81 T CB 1.317 70.145 68.868 -0.067 0.000 1.001 81 T HN 0.324 nan 8.240 nan 0.000 0.525 82 P HA -0.185 nan 4.420 nan 0.000 0.215 82 P C 1.577 179.001 177.300 0.207 0.000 1.163 82 P CA 1.220 64.208 63.100 -0.187 0.000 0.894 82 P CB 0.072 31.075 31.700 -1.161 0.000 0.791 83 E N -0.513 119.790 120.200 0.173 0.000 2.086 83 E HA -0.185 4.168 4.350 0.004 0.000 0.200 83 E C 2.192 178.890 176.600 0.163 0.000 1.012 83 E CA 2.078 58.614 56.400 0.227 0.000 0.812 83 E CB -1.360 28.436 29.700 0.161 0.000 0.743 83 E HN 0.170 nan 8.360 nan 0.000 0.453 84 G N -0.609 108.263 108.800 0.121 0.000 2.446 84 G HA2 -0.294 3.669 3.960 0.004 0.000 0.217 84 G HA3 -0.294 3.669 3.960 0.004 0.000 0.217 84 G C 1.524 176.486 174.900 0.104 0.000 1.168 84 G CA 0.860 46.009 45.100 0.081 0.000 0.771 84 G HN 0.359 nan 8.290 nan 0.000 0.551 85 F N 1.094 121.111 119.950 0.111 0.000 2.039 85 F HA -0.044 4.485 4.527 0.004 0.000 0.294 85 F C 2.845 178.719 175.800 0.122 0.000 1.130 85 F CA 1.479 59.588 58.000 0.181 0.000 1.189 85 F CB -0.551 38.697 39.000 0.413 0.000 0.983 85 F HN -0.006 nan 8.300 nan 0.000 0.471 86 V N 0.488 120.606 119.914 0.341 0.000 2.278 86 V HA -0.388 3.734 4.120 0.004 0.000 0.251 86 V C 2.294 178.403 176.094 0.025 0.000 1.062 86 V CA 2.455 64.868 62.300 0.188 0.000 1.038 86 V CB -0.895 31.124 31.823 0.326 0.000 0.646 86 V HN 0.430 nan 8.190 nan 0.000 0.447 87 E N -0.843 119.375 120.200 0.031 0.000 2.401 87 E HA -0.203 4.149 4.350 0.004 0.000 0.199 87 E C 2.331 178.845 176.600 -0.144 0.000 1.023 87 E CA 0.810 57.192 56.400 -0.030 0.000 0.859 87 E CB 0.055 29.754 29.700 -0.001 0.000 0.780 87 E HN 0.476 nan 8.360 nan 0.000 0.523 88 R N -1.439 118.879 120.500 -0.305 0.000 2.257 88 R HA 0.027 4.370 4.340 0.004 0.000 0.195 88 R C 0.741 176.659 176.300 -0.637 0.000 0.921 88 R CA 0.337 56.117 56.100 -0.533 0.000 1.069 88 R CB 0.437 30.253 30.300 -0.808 0.000 1.115 88 R HN 0.176 nan 8.270 nan 0.000 0.571 89 Y N -1.365 118.710 120.300 -0.375 0.000 2.467 89 Y HA 0.233 4.786 4.550 0.005 0.000 0.259 89 Y C 0.848 176.700 175.900 -0.080 0.000 1.084 89 Y CA -0.258 57.638 58.100 -0.341 0.000 1.275 89 Y CB 0.629 38.513 38.460 -0.959 0.000 1.208 89 Y HN -0.069 nan 8.280 nan 0.000 0.511 90 L N 0.648 121.859 121.223 -0.020 0.000 2.791 90 L HA 0.283 4.625 4.340 0.004 0.000 0.239 90 L C 0.685 177.588 176.870 0.054 0.000 1.203 90 L CA -0.410 54.471 54.840 0.067 0.000 1.002 90 L CB -0.455 41.640 42.059 0.061 0.000 1.295 90 L HN 0.060 nan 8.230 nan 0.000 0.504 91 S N -1.431 114.286 115.700 0.029 0.000 2.554 91 S HA 0.584 5.056 4.470 0.004 0.000 0.278 91 S C 1.236 175.852 174.600 0.028 0.000 1.242 91 S CA 0.135 58.348 58.200 0.022 0.000 1.051 91 S CB 1.419 64.618 63.200 -0.002 0.000 0.986 91 S HN 0.584 nan 8.310 nan 0.000 0.502 92 G N 1.553 110.368 108.800 0.025 0.000 2.179 92 G HA2 -0.226 3.737 3.960 0.004 0.000 0.260 92 G HA3 -0.226 3.737 3.960 0.004 0.000 0.260 92 G C 0.023 174.939 174.900 0.025 0.000 0.977 92 G CA 0.086 45.198 45.100 0.020 0.000 0.641 92 G HN 1.228 nan 8.290 nan 0.000 0.533 93 V N 1.841 121.778 119.914 0.038 0.000 2.465 93 V HA 0.549 4.671 4.120 0.004 0.000 0.279 93 V C 1.410 177.535 176.094 0.052 0.000 1.045 93 V CA 0.705 63.032 62.300 0.046 0.000 0.938 93 V CB 1.549 33.412 31.823 0.068 0.000 0.986 93 V HN 0.789 nan 8.190 nan 0.000 0.467 94 S N 2.715 118.446 115.700 0.053 0.000 2.505 94 S HA 0.539 5.011 4.470 0.004 0.000 0.216 94 S C 0.490 175.142 174.600 0.087 0.000 1.018 94 S CA 0.334 58.570 58.200 0.060 0.000 0.911 94 S CB 0.579 63.810 63.200 0.052 0.000 0.818 94 S HN 1.102 nan 8.310 nan 0.000 0.497 95 A N 1.292 124.173 122.820 0.101 0.000 2.455 95 A HA 0.737 5.060 4.320 0.004 0.000 0.300 95 A C -0.786 176.880 177.584 0.136 0.000 1.040 95 A CA -0.577 51.554 52.037 0.157 0.000 0.697 95 A CB 1.821 20.952 19.000 0.217 0.000 1.265 95 A HN 1.100 nan 8.150 nan 0.000 0.407 96 V N -0.015 119.999 119.914 0.167 0.000 2.709 96 V HA 0.881 5.003 4.120 0.004 0.000 0.308 96 V C -0.816 175.362 176.094 0.139 0.000 1.062 96 V CA -0.765 61.603 62.300 0.113 0.000 0.901 96 V CB 1.391 33.264 31.823 0.084 0.000 1.003 96 V HN 0.825 nan 8.190 nan 0.000 0.425 97 V N 5.278 125.230 119.914 0.064 0.000 2.417 97 V HA 0.847 4.970 4.120 0.004 0.000 0.291 97 V C 0.089 176.162 176.094 -0.034 0.000 1.024 97 V CA -0.114 62.224 62.300 0.062 0.000 0.861 97 V CB 1.199 33.029 31.823 0.012 0.000 0.985 97 V HN 1.312 nan 8.190 nan 0.000 0.436 98 V N 1.531 121.410 119.914 -0.058 0.000 3.147 98 V HA 0.987 5.109 4.120 0.004 0.000 0.306 98 V C 0.380 176.447 176.094 -0.045 0.000 1.209 98 V CA -0.416 61.763 62.300 -0.201 0.000 1.023 98 V CB 1.466 32.901 31.823 -0.646 0.000 1.059 98 V HN 0.942 nan 8.190 nan 0.000 0.435 99 G N 1.304 110.097 108.800 -0.012 0.000 2.699 99 G HA2 0.366 4.329 3.960 0.004 0.000 0.246 99 G HA3 0.366 4.329 3.960 0.004 0.000 0.246 99 G C 0.639 175.610 174.900 0.119 0.000 1.219 99 G CA -0.169 44.984 45.100 0.088 0.000 0.866 99 G HN 0.956 nan 8.290 nan 0.000 0.572 100 R N 0.516 121.089 120.500 0.122 0.000 2.699 100 R HA -0.199 4.143 4.340 0.004 0.000 0.182 100 R C 0.396 176.785 176.300 0.148 0.000 0.832 100 R CA 1.901 58.073 56.100 0.119 0.000 0.686 100 R CB -1.306 29.056 30.300 0.103 0.000 0.694 100 R HN 0.741 nan 8.270 nan 0.000 0.430 101 D N -0.009 120.478 120.400 0.144 0.000 2.313 101 D HA 0.326 4.969 4.640 0.004 0.000 0.239 101 D C -0.524 175.905 176.300 0.214 0.000 1.142 101 D CA -0.075 54.014 54.000 0.150 0.000 0.847 101 D CB 0.385 41.241 40.800 0.093 0.000 1.082 101 D HN 0.179 nan 8.370 nan 0.000 0.480 102 F N 2.116 122.101 119.950 0.059 0.000 2.556 102 F HA 0.594 5.123 4.527 0.004 0.000 0.314 102 F C -1.065 174.783 175.800 0.081 0.000 1.106 102 F CA -0.838 57.197 58.000 0.059 0.000 0.911 102 F CB 1.355 40.395 39.000 0.068 0.000 1.190 102 F HN 0.064 nan 8.300 nan 0.000 0.448 103 R N 4.705 124.792 120.500 -0.689 0.000 2.912 103 R HA 0.560 4.902 4.340 0.004 0.000 0.262 103 R C -0.947 174.866 176.300 -0.812 0.000 1.057 103 R CA -0.418 55.267 56.100 -0.691 0.000 0.981 103 R CB 1.607 31.682 30.300 -0.375 0.000 1.201 103 R HN 0.948 nan 8.270 nan 0.000 0.484 104 F N -3.725 115.761 119.950 -0.774 0.000 3.146 104 F HA 0.398 4.927 4.527 0.004 0.000 0.395 104 F C 0.097 175.542 175.800 -0.592 0.000 1.103 104 F CA -0.365 57.191 58.000 -0.741 0.000 0.950 104 F CB 0.230 38.631 39.000 -0.997 0.000 1.495 104 F HN 0.599 nan 8.300 nan 0.000 0.521 105 G N 1.229 109.459 108.800 -0.950 0.000 3.016 105 G HA2 0.447 4.409 3.960 0.004 0.000 0.270 105 G HA3 0.447 4.409 3.960 0.004 0.000 0.270 105 G C -1.081 173.574 174.900 -0.409 0.000 1.352 105 G CA -1.186 43.542 45.100 -0.620 0.000 1.060 105 G HN 0.125 nan 8.290 nan 0.000 0.538 106 K N 0.656 120.879 120.400 -0.294 0.000 2.543 106 K HA -0.078 4.244 4.320 0.004 0.000 0.279 106 K C 0.356 176.824 176.600 -0.220 0.000 1.001 106 K CA 1.080 57.239 56.287 -0.214 0.000 1.088 106 K CB -0.111 32.292 32.500 -0.161 0.000 0.863 106 K HN 0.668 nan 8.250 nan 0.000 0.488 107 N N 1.715 120.311 118.700 -0.173 0.000 2.714 107 N HA -0.303 4.439 4.740 0.004 0.000 0.250 107 N C -0.260 175.138 175.510 -0.186 0.000 1.117 107 N CA 0.075 53.036 53.050 -0.149 0.000 0.719 107 N CB -0.839 37.571 38.487 -0.127 0.000 1.081 107 N HN 0.850 nan 8.380 nan 0.000 0.557 108 A N -0.639 122.038 122.820 -0.239 0.000 2.799 108 A HA -0.259 4.064 4.320 0.004 0.000 0.287 108 A C 0.903 178.282 177.584 -0.341 0.000 1.484 108 A CA 1.375 53.239 52.037 -0.289 0.000 0.813 108 A CB -2.019 16.863 19.000 -0.196 0.000 1.009 108 A HN 1.120 nan 8.150 nan 0.000 0.545 109 S N -0.660 114.803 115.700 -0.395 0.000 3.700 109 S HA 0.575 5.048 4.470 0.004 0.000 0.192 109 S C 0.385 174.605 174.600 -0.633 0.000 1.430 109 S CA 0.262 58.224 58.200 -0.397 0.000 0.999 109 S CB 0.218 63.236 63.200 -0.303 0.000 1.411 109 S HN 2.011 nan 8.310 nan 0.000 0.491 110 G N 1.621 109.970 108.800 -0.753 0.000 2.719 110 G HA2 0.677 4.640 3.960 0.004 0.000 0.298 110 G HA3 0.677 4.640 3.960 0.004 0.000 0.298 110 G C -1.246 173.395 174.900 -0.432 0.000 1.411 110 G CA -0.869 43.556 45.100 -1.126 0.000 0.991 110 G HN 0.608 nan 8.290 nan 0.000 0.509 111 N N -0.927 117.844 118.700 0.118 0.000 3.373 111 N HA 0.440 5.182 4.740 0.004 0.000 0.275 111 N C 0.996 176.758 175.510 0.421 0.000 1.489 111 N CA -0.029 53.171 53.050 0.251 0.000 0.872 111 N CB 0.824 39.373 38.487 0.103 0.000 1.555 111 N HN 0.853 nan 8.380 nan 0.000 0.500 112 A N 0.995 124.024 122.820 0.348 0.000 1.834 112 A HA -0.132 4.190 4.320 0.004 0.000 0.216 112 A C 2.101 179.815 177.584 0.217 0.000 1.203 112 A CA 3.017 55.218 52.037 0.273 0.000 0.621 112 A CB -1.508 17.608 19.000 0.193 0.000 0.841 112 A HN 0.699 nan 8.150 nan 0.000 0.446 113 S N -1.176 114.626 115.700 0.170 0.000 2.381 113 S HA -0.258 4.215 4.470 0.004 0.000 0.230 113 S C 1.678 176.363 174.600 0.142 0.000 1.052 113 S CA 1.982 60.257 58.200 0.126 0.000 1.068 113 S CB -0.626 62.638 63.200 0.106 0.000 0.918 113 S HN 0.582 nan 8.310 nan 0.000 0.448 114 F N 1.811 121.821 119.950 0.100 0.000 2.102 114 F HA -0.044 4.486 4.527 0.004 0.000 0.298 114 F C 1.939 177.825 175.800 0.144 0.000 1.105 114 F CA 1.210 59.275 58.000 0.109 0.000 1.239 114 F CB -0.391 38.679 39.000 0.116 0.000 0.991 114 F HN 0.086 nan 8.300 nan 0.000 0.474 115 L N 0.032 121.480 121.223 0.375 0.000 2.081 115 L HA -0.277 4.065 4.340 0.004 0.000 0.212 115 L C 2.597 179.511 176.870 0.073 0.000 1.080 115 L CA 1.571 56.572 54.840 0.269 0.000 0.754 115 L CB -0.599 41.639 42.059 0.298 0.000 0.893 115 L HN 0.123 nan 8.230 nan 0.000 0.433 116 R N -0.070 120.455 120.500 0.041 0.000 2.090 116 R HA -0.115 4.227 4.340 0.004 0.000 0.228 116 R C 2.171 178.430 176.300 -0.069 0.000 1.110 116 R CA 0.952 57.046 56.100 -0.010 0.000 0.973 116 R CB -0.107 30.192 30.300 -0.001 0.000 0.869 116 R HN 0.352 nan 8.270 nan 0.000 0.440 117 K N 0.351 120.662 120.400 -0.148 0.000 2.362 117 K HA -0.044 4.279 4.320 0.004 0.000 0.200 117 K C 1.039 177.508 176.600 -0.219 0.000 1.046 117 K CA 0.735 56.899 56.287 -0.206 0.000 0.952 117 K CB 0.217 32.528 32.500 -0.314 0.000 0.753 117 K HN -0.046 nan 8.250 nan 0.000 0.466 118 K N 0.073 120.344 120.400 -0.214 0.000 2.493 118 K HA 0.097 4.419 4.320 0.004 0.000 0.207 118 K C 0.410 176.986 176.600 -0.040 0.000 1.033 118 K CA 0.271 56.481 56.287 -0.128 0.000 1.161 118 K CB 1.059 33.497 32.500 -0.104 0.000 0.873 118 K HN 0.333 nan 8.250 nan 0.000 0.491 119 G N 1.035 109.813 108.800 -0.037 0.000 2.160 119 G HA2 -0.232 3.731 3.960 0.004 0.000 0.251 119 G HA3 -0.232 3.731 3.960 0.004 0.000 0.251 119 G C 0.022 174.930 174.900 0.012 0.000 1.008 119 G CA 0.167 45.261 45.100 -0.010 0.000 0.724 119 G HN 0.145 nan 8.290 nan 0.000 0.514 120 V N 0.314 120.242 119.914 0.022 0.000 2.398 120 V HA 0.499 4.621 4.120 0.004 0.000 0.286 120 V C 0.516 176.632 176.094 0.036 0.000 1.026 120 V CA -0.764 61.566 62.300 0.049 0.000 0.868 120 V CB 1.876 33.752 31.823 0.087 0.000 0.982 120 V HN 0.437 nan 8.190 nan 0.000 0.443 121 E N 3.757 123.980 120.200 0.037 0.000 2.259 121 E HA 0.440 4.793 4.350 0.004 0.000 0.281 121 E C -1.296 175.299 176.600 -0.008 0.000 1.037 121 E CA -0.310 56.081 56.400 -0.014 0.000 0.854 121 E CB 1.298 31.004 29.700 0.010 0.000 1.051 121 E HN 0.506 nan 8.360 nan 0.000 0.409 122 V N 5.850 125.703 119.914 -0.102 0.000 2.448 122 V HA 0.247 4.370 4.120 0.004 0.000 0.295 122 V C -1.104 174.880 176.094 -0.184 0.000 1.025 122 V CA -0.711 61.566 62.300 -0.039 0.000 0.859 122 V CB 1.023 32.873 31.823 0.045 0.000 0.988 122 V HN 0.611 nan 8.190 nan 0.000 0.431 123 Y N 2.360 122.680 120.300 0.033 0.000 2.402 123 Y HA 0.426 4.978 4.550 0.004 0.000 0.332 123 Y C 0.610 176.525 175.900 0.026 0.000 0.960 123 Y CA -0.508 57.609 58.100 0.030 0.000 1.228 123 Y CB 1.197 39.672 38.460 0.025 0.000 1.120 123 Y HN 0.603 nan 8.280 nan 0.000 0.491 124 E N 4.430 124.710 120.200 0.133 0.000 2.089 124 E HA 0.274 4.626 4.350 0.004 0.000 0.284 124 E C -0.658 176.012 176.600 0.115 0.000 1.023 124 E CA -0.529 55.937 56.400 0.110 0.000 0.819 124 E CB 0.888 30.644 29.700 0.094 0.000 1.076 124 E HN 0.406 nan 8.360 nan 0.000 0.396 125 I N 3.627 124.261 120.570 0.108 0.000 2.342 125 I HA 0.100 4.273 4.170 0.004 0.000 0.291 125 I C 0.889 177.061 176.117 0.092 0.000 1.010 125 I CA -0.518 60.841 61.300 0.099 0.000 1.308 125 I CB 0.466 38.521 38.000 0.091 0.000 1.400 125 I HN 0.397 nan 8.210 nan 0.000 0.488 126 E N 3.958 124.206 120.200 0.081 0.000 2.392 126 E HA 0.091 4.444 4.350 0.004 0.000 0.259 126 E C -0.608 176.038 176.600 0.076 0.000 1.108 126 E CA -0.422 56.022 56.400 0.073 0.000 0.916 126 E CB 0.777 30.514 29.700 0.060 0.000 0.989 126 E HN 0.369 nan 8.360 nan 0.000 0.432 127 D N 0.271 120.715 120.400 0.073 0.000 2.382 127 D HA 0.091 4.733 4.640 0.004 0.000 0.240 127 D C -0.455 175.879 176.300 0.056 0.000 1.146 127 D CA -0.130 53.914 54.000 0.073 0.000 0.897 127 D CB 0.784 41.623 40.800 0.065 0.000 1.197 127 D HN -0.038 nan 8.370 nan 0.000 0.432 128 V N 2.383 122.328 119.914 0.051 0.000 2.406 128 V HA 0.171 4.293 4.120 0.004 0.000 0.272 128 V C 0.164 176.273 176.094 0.026 0.000 1.043 128 V CA -0.652 61.669 62.300 0.034 0.000 0.915 128 V CB 1.497 33.338 31.823 0.030 0.000 0.988 128 V HN 0.219 nan 8.190 nan 0.000 0.466 129 V N 6.372 126.300 119.914 0.024 0.000 2.432 129 V HA 0.389 4.511 4.120 0.004 0.000 0.275 129 V C 0.024 176.126 176.094 0.013 0.000 1.043 129 V CA -0.372 61.946 62.300 0.030 0.000 0.925 129 V CB 1.646 33.485 31.823 0.028 0.000 0.985 129 V HN 0.584 nan 8.190 nan 0.000 0.466 130 V N 5.786 125.717 119.914 0.030 0.000 2.448 130 V HA 0.463 4.586 4.120 0.004 0.000 0.295 130 V C 0.308 176.395 176.094 -0.012 0.000 1.025 130 V CA -0.167 62.093 62.300 -0.065 0.000 0.859 130 V CB 1.010 32.671 31.823 -0.271 0.000 0.988 130 V HN 1.126 nan 8.190 nan 0.000 0.431 131 Q N 3.042 122.815 119.800 -0.044 0.000 1.437 131 Q HA -0.249 4.094 4.340 0.004 0.000 0.341 131 Q C 1.148 177.169 176.000 0.035 0.000 0.937 131 Q CA 1.236 57.040 55.803 0.002 0.000 0.776 131 Q CB -1.304 27.455 28.738 0.035 0.000 3.953 131 Q HN 1.012 nan 8.270 nan 0.000 0.583 132 G N 0.677 109.513 108.800 0.060 0.000 3.605 132 G HA2 0.392 4.354 3.960 0.004 0.000 0.277 132 G HA3 0.392 4.354 3.960 0.004 0.000 0.277 132 G C -0.545 174.390 174.900 0.058 0.000 1.093 132 G CA -0.041 45.088 45.100 0.048 0.000 0.821 132 G HN 0.116 nan 8.290 nan 0.000 0.532 133 K N 0.050 120.505 120.400 0.092 0.000 2.395 133 K HA 0.525 4.848 4.320 0.004 0.000 0.247 133 K C -0.334 176.313 176.600 0.078 0.000 0.973 133 K CA -0.920 55.412 56.287 0.076 0.000 0.828 133 K CB 2.072 34.610 32.500 0.063 0.000 1.272 133 K HN -0.070 nan 8.250 nan 0.000 0.439 134 R N 1.298 121.818 120.500 0.034 0.000 2.296 134 R HA 0.138 4.481 4.340 0.004 0.000 0.323 134 R C -0.331 175.960 176.300 -0.016 0.000 1.067 134 R CA -0.406 55.706 56.100 0.021 0.000 0.946 134 R CB 0.268 30.578 30.300 0.017 0.000 0.991 134 R HN 0.298 nan 8.270 nan 0.000 0.448 135 V N 3.230 123.133 119.914 -0.019 0.000 2.694 135 V HA 0.002 4.124 4.120 0.004 0.000 0.306 135 V C 0.622 176.540 176.094 -0.293 0.000 1.054 135 V CA 0.574 62.780 62.300 -0.157 0.000 1.161 135 V CB 0.714 32.385 31.823 -0.253 0.000 0.916 135 V HN 1.015 nan 8.190 nan 0.000 0.490 136 S N 2.045 117.538 115.700 -0.344 0.000 2.567 136 S HA 0.333 4.806 4.470 0.004 0.000 0.270 136 S C 0.369 174.964 174.600 -0.009 0.000 1.152 136 S CA -0.108 58.035 58.200 -0.095 0.000 0.835 136 S CB 1.628 64.823 63.200 -0.007 0.000 1.115 136 S HN 0.451 nan 8.310 nan 0.000 0.459 137 S N 1.392 117.227 115.700 0.224 0.000 2.419 137 S HA -0.090 4.382 4.470 0.004 0.000 0.233 137 S C 1.994 176.641 174.600 0.078 0.000 1.016 137 S CA 1.640 59.977 58.200 0.227 0.000 0.974 137 S CB -0.615 62.759 63.200 0.289 0.000 0.786 137 S HN 0.880 nan 8.310 nan 0.000 0.492 138 S N 2.305 118.025 115.700 0.035 0.000 2.355 138 S HA 0.015 4.488 4.470 0.004 0.000 0.222 138 S C 1.825 176.374 174.600 -0.086 0.000 1.031 138 S CA 0.728 58.909 58.200 -0.033 0.000 0.993 138 S CB -0.768 62.422 63.200 -0.017 0.000 0.859 138 S HN 0.457 nan 8.310 nan 0.000 0.453 139 L N 1.354 122.504 121.223 -0.121 0.000 2.012 139 L HA -0.071 4.271 4.340 0.004 0.000 0.210 139 L C 2.294 179.031 176.870 -0.223 0.000 1.073 139 L CA 1.665 56.376 54.840 -0.214 0.000 0.748 139 L CB -0.363 41.491 42.059 -0.341 0.000 0.891 139 L HN 0.287 nan 8.230 nan 0.000 0.431 140 I N -0.823 119.644 120.570 -0.171 0.000 2.394 140 I HA -0.245 3.928 4.170 0.004 0.000 0.251 140 I C 2.632 178.696 176.117 -0.089 0.000 1.136 140 I CA 0.755 61.995 61.300 -0.100 0.000 1.425 140 I CB -0.263 37.751 38.000 0.023 0.000 1.079 140 I HN 0.230 nan 8.210 nan 0.000 0.425 141 R N 1.067 121.517 120.500 -0.083 0.000 2.081 141 R HA -0.112 4.231 4.340 0.004 0.000 0.235 141 R C 2.167 178.384 176.300 -0.139 0.000 1.131 141 R CA 1.450 57.482 56.100 -0.114 0.000 0.960 141 R CB -0.152 30.068 30.300 -0.133 0.000 0.856 141 R HN 0.356 nan 8.270 nan 0.000 0.436 142 N N 0.049 118.674 118.700 -0.126 0.000 2.142 142 N HA -0.135 4.608 4.740 0.004 0.000 0.186 142 N C 1.484 176.934 175.510 -0.100 0.000 1.023 142 N CA 0.893 53.878 53.050 -0.108 0.000 0.852 142 N CB -0.217 38.213 38.487 -0.095 0.000 0.998 142 N HN 0.074 nan 8.380 nan 0.000 0.424 143 L N 1.059 122.216 121.223 -0.110 0.000 2.127 143 L HA -0.090 4.253 4.340 0.004 0.000 0.211 143 L C 2.222 179.029 176.870 -0.105 0.000 1.089 143 L CA 0.926 55.718 54.840 -0.080 0.000 0.757 143 L CB -0.864 41.153 42.059 -0.071 0.000 0.899 143 L HN -0.043 nan 8.230 nan 0.000 0.434 144 V N -1.170 118.628 119.914 -0.194 0.000 2.379 144 V HA -0.280 3.843 4.120 0.004 0.000 0.245 144 V C 2.433 178.392 176.094 -0.224 0.000 1.044 144 V CA 1.418 63.513 62.300 -0.341 0.000 1.036 144 V CB -0.499 30.989 31.823 -0.558 0.000 0.664 144 V HN 0.499 nan 8.190 nan 0.000 0.453 145 Q N -0.186 119.525 119.800 -0.148 0.000 2.079 145 Q HA -0.198 4.145 4.340 0.004 0.000 0.200 145 Q C 2.077 178.058 176.000 -0.032 0.000 0.974 145 Q CA 1.468 57.222 55.803 -0.082 0.000 0.840 145 Q CB -0.160 28.538 28.738 -0.066 0.000 0.898 145 Q HN 0.673 nan 8.270 nan 0.000 0.430 146 E N -0.437 119.751 120.200 -0.021 0.000 2.516 146 E HA -0.045 4.307 4.350 0.004 0.000 0.199 146 E C 0.836 177.490 176.600 0.090 0.000 1.069 146 E CA 0.284 56.704 56.400 0.034 0.000 0.876 146 E CB -0.003 29.711 29.700 0.024 0.000 0.843 146 E HN 0.545 nan 8.360 nan 0.000 0.530 147 G N 2.076 110.896 108.800 0.034 0.000 2.175 147 G HA2 -0.366 3.596 3.960 0.004 0.000 0.265 147 G HA3 -0.366 3.596 3.960 0.004 0.000 0.265 147 G C 0.513 175.517 174.900 0.174 0.000 0.979 147 G CA 0.160 45.290 45.100 0.049 0.000 0.663 147 G HN 0.248 nan 8.290 nan 0.000 0.533 148 R N 0.843 121.420 120.500 0.129 0.000 4.902 148 R HA 0.241 4.583 4.340 0.004 0.000 0.201 148 R C 2.320 178.705 176.300 0.143 0.000 2.020 148 R CA 0.385 56.572 56.100 0.146 0.000 1.674 148 R CB -0.251 30.108 30.300 0.099 0.000 1.349 148 R HN 0.643 nan 8.270 nan 0.000 0.813 149 V N -2.095 117.925 119.914 0.177 0.000 2.282 149 V HA -0.317 3.806 4.120 0.004 0.000 0.249 149 V C 1.749 177.987 176.094 0.241 0.000 1.057 149 V CA 1.640 64.058 62.300 0.198 0.000 1.032 149 V CB -0.440 31.532 31.823 0.248 0.000 0.645 149 V HN 0.394 nan 8.190 nan 0.000 0.447 150 E N 0.490 120.833 120.200 0.237 0.000 2.233 150 E HA -0.253 4.100 4.350 0.004 0.000 0.199 150 E C 2.056 178.773 176.600 0.194 0.000 1.004 150 E CA 1.874 58.413 56.400 0.231 0.000 0.819 150 E CB -0.198 29.612 29.700 0.184 0.000 0.738 150 E HN 0.811 nan 8.360 nan 0.000 0.478 151 E N -0.221 120.087 120.200 0.180 0.000 2.465 151 E HA 0.031 4.383 4.350 0.004 0.000 0.191 151 E C 1.601 178.344 176.600 0.239 0.000 1.053 151 E CA -0.175 56.334 56.400 0.181 0.000 0.869 151 E CB 0.338 30.148 29.700 0.185 0.000 0.977 151 E HN 0.320 nan 8.360 nan 0.000 0.483 152 I N 1.321 122.023 120.570 0.220 0.000 2.193 152 I HA -0.113 4.060 4.170 0.004 0.000 0.240 152 I C -0.694 175.537 176.117 0.191 0.000 1.084 152 I CA 0.935 62.379 61.300 0.239 0.000 1.365 152 I CB -1.638 36.504 38.000 0.237 0.000 1.064 152 I HN -0.002 nan 8.210 nan 0.000 0.410 153 P HA -0.187 nan 4.420 nan 0.000 0.218 153 P C 1.414 178.669 177.300 -0.075 0.000 1.146 153 P CA 1.702 64.769 63.100 -0.055 0.000 0.820 153 P CB -0.036 31.527 31.700 -0.229 0.000 0.778 154 A N -2.574 120.177 122.820 -0.115 0.000 2.121 154 A HA -0.160 4.163 4.320 0.004 0.000 0.218 154 A C 1.414 178.735 177.584 -0.438 0.000 1.154 154 A CA 1.355 53.202 52.037 -0.316 0.000 0.679 154 A CB -1.250 17.466 19.000 -0.474 0.000 0.795 154 A HN 0.229 nan 8.150 nan 0.000 0.458 155 Y N -2.864 117.417 120.300 -0.032 0.000 2.609 155 Y HA 0.246 4.799 4.550 0.006 0.000 0.281 155 Y C 1.852 177.730 175.900 -0.038 0.000 1.132 155 Y CA 0.124 58.184 58.100 -0.067 0.000 1.264 155 Y CB -0.107 38.299 38.460 -0.089 0.000 1.325 155 Y HN 0.216 nan 8.280 nan 0.000 0.514 156 L N -0.138 121.196 121.223 0.185 0.000 2.179 156 L HA 0.267 4.609 4.340 0.004 0.000 0.208 156 L C 1.722 178.659 176.870 0.111 0.000 1.096 156 L CA 2.008 56.955 54.840 0.178 0.000 0.779 156 L CB -0.661 41.509 42.059 0.185 0.000 0.922 156 L HN 0.422 nan 8.230 nan 0.000 0.443 157 G N -0.396 108.428 108.800 0.040 0.000 2.157 157 G HA2 -0.256 3.707 3.960 0.004 0.000 0.239 157 G HA3 -0.256 3.707 3.960 0.004 0.000 0.239 157 G C 0.368 175.240 174.900 -0.046 0.000 0.982 157 G CA 0.309 45.406 45.100 -0.005 0.000 0.650 157 G HN 0.664 nan 8.290 nan 0.000 0.527 158 R N -2.493 117.970 120.500 -0.062 0.000 2.789 158 R HA 0.506 4.849 4.340 0.004 0.000 0.279 158 R C -1.065 175.177 176.300 -0.098 0.000 1.010 158 R CA -1.236 54.784 56.100 -0.133 0.000 0.855 158 R CB 0.299 30.578 30.300 -0.035 0.000 1.312 158 R HN 0.162 nan 8.270 nan 0.000 0.479 159 Y N 0.932 121.271 120.300 0.065 0.000 2.425 159 Y HA 0.219 4.771 4.550 0.003 0.000 0.331 159 Y C 0.685 176.630 175.900 0.075 0.000 1.157 159 Y CA -0.262 57.892 58.100 0.090 0.000 1.372 159 Y CB 0.255 38.759 38.460 0.073 0.000 1.253 159 Y HN 0.446 nan 8.280 nan 0.000 0.536 160 F N 4.209 124.269 119.950 0.183 0.000 2.602 160 F HA 0.131 4.660 4.527 0.004 0.000 0.367 160 F C -0.053 175.769 175.800 0.037 0.000 1.126 160 F CA -0.553 57.495 58.000 0.080 0.000 1.321 160 F CB 0.392 39.421 39.000 0.049 0.000 1.094 160 F HN 0.563 nan 8.300 nan 0.000 0.594 161 E N 6.307 125.893 120.200 -1.023 0.000 2.256 161 E HA 0.465 4.817 4.350 0.004 0.000 0.267 161 E C -1.227 174.792 176.600 -0.970 0.000 0.892 161 E CA -1.083 54.861 56.400 -0.761 0.000 0.775 161 E CB 2.437 31.876 29.700 -0.434 0.000 1.207 161 E HN 0.370 nan 8.360 nan 0.000 0.420 162 I N 2.303 122.544 120.570 -0.549 0.000 2.362 162 I HA 0.238 4.411 4.170 0.004 0.000 0.289 162 I C -0.069 175.863 176.117 -0.310 0.000 0.994 162 I CA -0.413 60.634 61.300 -0.421 0.000 1.158 162 I CB 1.298 39.109 38.000 -0.315 0.000 1.315 162 I HN 0.647 nan 8.210 nan 0.000 0.451 163 E N 5.063 125.105 120.200 -0.265 0.000 2.288 163 E HA 0.785 5.137 4.350 0.004 0.000 0.268 163 E C -0.868 175.651 176.600 -0.135 0.000 0.885 163 E CA -0.519 55.768 56.400 -0.189 0.000 0.767 163 E CB 2.972 32.567 29.700 -0.175 0.000 1.220 163 E HN 0.795 nan 8.360 nan 0.000 0.427 164 G N 2.089 110.831 108.800 -0.098 0.000 2.320 164 G HA2 0.326 4.289 3.960 0.004 0.000 0.296 164 G HA3 0.326 4.289 3.960 0.004 0.000 0.296 164 G C -1.464 173.410 174.900 -0.043 0.000 1.306 164 G CA -0.743 44.321 45.100 -0.061 0.000 0.836 164 G HN 0.390 nan 8.290 nan 0.000 0.517 165 I N 0.003 120.558 120.570 -0.025 0.000 2.677 165 I HA 0.666 4.838 4.170 0.004 0.000 0.305 165 I C 1.296 177.407 176.117 -0.009 0.000 0.988 165 I CA -0.089 61.193 61.300 -0.030 0.000 1.260 165 I CB 1.441 39.419 38.000 -0.037 0.000 1.410 165 I HN 0.884 nan 8.210 nan 0.000 0.523 179 P HA -0.245 nan 4.420 nan 0.000 0.292 179 P C 0.056 177.592 177.300 0.392 0.000 1.776 179 P CA 1.811 65.072 63.100 0.268 0.000 1.627 179 P CB -0.639 31.169 31.700 0.181 0.000 0.457 180 T N -3.935 110.782 114.554 0.272 0.000 2.819 180 T HA 0.749 5.102 4.350 0.004 0.000 0.271 180 T C -0.760 174.061 174.700 0.202 0.000 0.986 180 T CA -0.148 62.103 62.100 0.252 0.000 0.989 180 T CB 1.392 70.389 68.868 0.215 0.000 1.396 180 T HN 0.657 nan 8.240 nan 0.000 0.597 181 A N 0.839 123.766 122.820 0.178 0.000 2.375 181 A HA 0.628 4.951 4.320 0.004 0.000 0.295 181 A C -0.659 177.011 177.584 0.144 0.000 1.066 181 A CA -0.827 51.305 52.037 0.158 0.000 0.722 181 A CB 0.520 19.608 19.000 0.148 0.000 1.206 181 A HN 0.937 nan 8.150 nan 0.000 0.435 182 N N 2.097 120.882 118.700 0.140 0.000 2.472 182 N HA 0.452 5.195 4.740 0.004 0.000 0.277 182 N C -0.520 175.069 175.510 0.131 0.000 1.081 182 N CA -0.462 52.672 53.050 0.139 0.000 0.973 182 N CB 0.429 38.993 38.487 0.130 0.000 1.105 182 N HN 0.457 nan 8.380 nan 0.000 0.470 183 I N 2.547 123.202 120.570 0.143 0.000 2.304 183 I HA 0.132 4.305 4.170 0.004 0.000 0.291 183 I C -0.046 176.130 176.117 0.099 0.000 1.018 183 I CA -0.616 60.743 61.300 0.099 0.000 1.260 183 I CB 0.635 38.670 38.000 0.059 0.000 1.390 183 I HN 0.585 nan 8.210 nan 0.000 0.475 184 D N 6.370 126.810 120.400 0.067 0.000 2.339 184 D HA 0.173 4.816 4.640 0.004 0.000 0.241 184 D C 0.864 177.179 176.300 0.025 0.000 1.183 184 D CA -0.242 53.796 54.000 0.063 0.000 0.859 184 D CB 0.724 41.558 40.800 0.057 0.000 1.067 184 D HN 0.356 nan 8.370 nan 0.000 0.484 185 R N 2.593 123.105 120.500 0.020 0.000 2.325 185 R HA 0.336 4.678 4.340 0.004 0.000 0.214 185 R C 1.207 177.514 176.300 0.011 0.000 0.961 185 R CA 0.246 56.334 56.100 -0.020 0.000 1.086 185 R CB -0.087 30.172 30.300 -0.068 0.000 1.037 185 R HN 0.668 nan 8.270 nan 0.000 0.493 186 G N 1.116 109.935 108.800 0.031 0.000 2.698 186 G HA2 -0.250 3.713 3.960 0.004 0.000 0.225 186 G HA3 -0.250 3.713 3.960 0.004 0.000 0.225 186 G C -0.212 174.726 174.900 0.063 0.000 1.345 186 G CA -0.421 44.704 45.100 0.043 0.000 0.871 186 G HN 0.320 nan 8.290 nan 0.000 0.540 187 N N 0.801 119.546 118.700 0.075 0.000 2.230 187 N HA 0.124 4.867 4.740 0.004 0.000 0.202 187 N C 0.633 176.212 175.510 0.115 0.000 1.119 187 N CA 0.566 53.669 53.050 0.089 0.000 0.851 187 N CB 0.732 39.272 38.487 0.087 0.000 0.990 187 N HN 0.720 nan 8.380 nan 0.000 0.497 188 E N 0.864 121.146 120.200 0.136 0.000 2.351 188 E HA 0.215 4.568 4.350 0.004 0.000 0.255 188 E C -0.014 176.682 176.600 0.159 0.000 1.188 188 E CA -0.379 56.139 56.400 0.197 0.000 0.940 188 E CB 1.192 31.034 29.700 0.237 0.000 1.094 188 E HN -0.134 nan 8.360 nan 0.000 0.474 189 K N 1.716 122.227 120.400 0.184 0.000 2.262 189 K HA 0.237 4.560 4.320 0.004 0.000 0.288 189 K C -0.666 176.038 176.600 0.174 0.000 1.090 189 K CA -0.003 56.323 56.287 0.065 0.000 0.918 189 K CB 0.077 32.451 32.500 -0.210 0.000 1.139 189 K HN 0.253 nan 8.250 nan 0.000 0.462 190 L N 3.081 124.381 121.223 0.128 0.000 2.317 190 L HA 0.318 4.660 4.340 0.004 0.000 0.281 190 L C 0.501 177.431 176.870 0.100 0.000 1.024 190 L CA -1.032 53.887 54.840 0.131 0.000 0.810 190 L CB 1.661 43.781 42.059 0.101 0.000 1.240 190 L HN 0.262 nan 8.230 nan 0.000 0.427 191 V N 2.913 122.876 119.914 0.081 0.000 3.032 191 V HA 0.004 4.127 4.120 0.004 0.000 0.307 191 V C -0.088 176.042 176.094 0.061 0.000 1.097 191 V CA 0.441 62.750 62.300 0.015 0.000 1.191 191 V CB 1.023 32.824 31.823 -0.037 0.000 0.964 191 V HN 0.721 nan 8.190 nan 0.000 0.494 192 D N 4.121 124.549 120.400 0.047 0.000 2.340 192 D HA 0.423 5.065 4.640 0.004 0.000 0.240 192 D C -0.456 175.861 176.300 0.028 0.000 1.001 192 D CA -0.305 53.778 54.000 0.137 0.000 0.888 192 D CB 2.084 42.993 40.800 0.181 0.000 1.310 192 D HN 0.423 nan 8.370 nan 0.000 0.474 193 L N 1.143 122.402 121.223 0.062 0.000 2.395 193 L HA 0.215 4.558 4.340 0.004 0.000 0.269 193 L C 0.968 177.822 176.870 -0.027 0.000 1.133 193 L CA -0.494 54.292 54.840 -0.090 0.000 0.812 193 L CB 0.695 42.609 42.059 -0.242 0.000 1.125 193 L HN 0.196 nan 8.230 nan 0.000 0.452 194 K N 3.082 123.465 120.400 -0.029 0.000 2.524 194 K HA 0.005 4.327 4.320 0.004 0.000 0.279 194 K C -0.081 176.508 176.600 -0.019 0.000 0.993 194 K CA -0.078 56.204 56.287 -0.008 0.000 1.030 194 K CB 0.486 33.006 32.500 0.034 0.000 0.891 194 K HN 0.481 nan 8.250 nan 0.000 0.488 195 R N 1.713 122.178 120.500 -0.058 0.000 2.784 195 R HA 0.240 4.583 4.340 0.004 0.000 0.266 195 R C 0.577 176.894 176.300 0.027 0.000 1.044 195 R CA 0.779 56.820 56.100 -0.098 0.000 1.151 195 R CB 0.505 30.621 30.300 -0.307 0.000 1.037 195 R HN 0.984 nan 8.270 nan 0.000 0.478 196 G N -0.453 108.374 108.800 0.044 0.000 2.278 196 G HA2 0.024 3.986 3.960 0.004 0.000 0.265 196 G HA3 0.024 3.986 3.960 0.004 0.000 0.265 196 G C -1.597 173.385 174.900 0.136 0.000 1.329 196 G CA -0.792 44.391 45.100 0.140 0.000 1.017 196 G HN 0.464 nan 8.290 nan 0.000 0.472 197 V N 0.268 120.272 119.914 0.150 0.000 2.555 197 V HA 0.786 4.909 4.120 0.004 0.000 0.302 197 V C -0.978 175.145 176.094 0.048 0.000 1.038 197 V CA -0.626 61.761 62.300 0.145 0.000 0.887 197 V CB 1.369 33.262 31.823 0.117 0.000 0.991 197 V HN 0.717 nan 8.190 nan 0.000 0.434 198 Y N 2.892 123.275 120.300 0.137 0.000 2.477 198 Y HA 0.613 5.165 4.550 0.004 0.000 0.347 198 Y C -0.317 175.657 175.900 0.123 0.000 0.981 198 Y CA -0.924 57.252 58.100 0.128 0.000 1.033 198 Y CB 2.111 40.602 38.460 0.051 0.000 1.245 198 Y HN 0.575 nan 8.280 nan 0.000 0.455 199 L N 5.288 126.675 121.223 0.274 0.000 2.331 199 L HA 0.673 5.016 4.340 0.004 0.000 0.278 199 L C -0.489 176.502 176.870 0.201 0.000 1.106 199 L CA -0.278 54.685 54.840 0.206 0.000 0.824 199 L CB 0.405 42.552 42.059 0.147 0.000 1.142 199 L HN 0.473 nan 8.230 nan 0.000 0.443 200 V N 2.928 122.954 119.914 0.188 0.000 3.074 200 V HA 0.701 4.824 4.120 0.004 0.000 0.314 200 V C -0.583 175.564 176.094 0.088 0.000 1.117 200 V CA -1.110 61.257 62.300 0.112 0.000 1.014 200 V CB 1.847 33.713 31.823 0.072 0.000 1.057 200 V HN 0.881 nan 8.190 nan 0.000 0.438 201 R N 1.639 122.112 120.500 -0.045 0.000 2.320 201 R HA 0.692 5.035 4.340 0.004 0.000 0.319 201 R C -1.427 174.827 176.300 -0.077 0.000 0.969 201 R CA -0.451 55.519 56.100 -0.217 0.000 0.857 201 R CB 1.456 31.591 30.300 -0.276 0.000 1.160 201 R HN 0.802 nan 8.270 nan 0.000 0.491 202 V N 5.053 124.893 119.914 -0.122 0.000 2.432 202 V HA 0.143 4.266 4.120 0.004 0.000 0.271 202 V C 0.272 176.347 176.094 -0.032 0.000 1.046 202 V CA -0.325 61.935 62.300 -0.068 0.000 0.945 202 V CB 0.816 32.550 31.823 -0.148 0.000 0.992 202 V HN 0.767 nan 8.190 nan 0.000 0.471 203 H N 5.585 124.540 119.070 -0.192 0.000 2.820 203 H HA 0.374 4.932 4.556 0.004 0.000 0.278 203 H C -0.215 175.009 175.328 -0.174 0.000 1.142 203 H CA -0.697 55.247 56.048 -0.173 0.000 1.346 203 H CB 0.797 30.478 29.762 -0.134 0.000 1.438 203 H HN 0.502 nan 8.280 nan 0.000 0.473 204 L N 4.648 125.797 121.223 -0.123 0.000 2.452 204 L HA 0.054 4.396 4.340 0.004 0.000 0.267 204 L C -1.105 175.718 176.870 -0.079 0.000 1.188 204 L CA -1.797 52.945 54.840 -0.164 0.000 0.821 204 L CB 0.535 42.423 42.059 -0.285 0.000 1.102 204 L HN 0.371 nan 8.230 nan 0.000 0.470 205 P HA -0.147 nan 4.420 nan 0.000 0.221 205 P C 0.769 178.060 177.300 -0.014 0.000 1.145 205 P CA 0.863 63.949 63.100 -0.022 0.000 0.795 205 P CB 0.190 31.887 31.700 -0.005 0.000 0.775 206 D N -1.496 118.896 120.400 -0.014 0.000 2.149 206 D HA -0.097 4.545 4.640 0.004 0.000 0.198 206 D C 1.871 178.161 176.300 -0.018 0.000 0.990 206 D CA 2.044 56.044 54.000 -0.000 0.000 0.839 206 D CB -0.400 40.409 40.800 0.015 0.000 0.948 206 D HN 0.231 nan 8.370 nan 0.000 0.460 207 G N -0.471 108.305 108.800 -0.041 0.000 2.352 207 G HA2 -0.215 3.748 3.960 0.004 0.000 0.204 207 G HA3 -0.215 3.748 3.960 0.004 0.000 0.204 207 G C 0.458 175.307 174.900 -0.086 0.000 1.004 207 G CA -0.021 45.048 45.100 -0.051 0.000 0.648 207 G HN 0.311 nan 8.290 nan 0.000 0.491 208 K N 0.887 121.239 120.400 -0.080 0.000 2.230 208 K HA 0.485 4.808 4.320 0.004 0.000 0.253 208 K C -0.063 176.431 176.600 -0.177 0.000 1.008 208 K CA 0.394 56.619 56.287 -0.103 0.000 0.910 208 K CB 0.315 32.779 32.500 -0.059 0.000 0.994 208 K HN 0.201 nan 8.250 nan 0.000 0.495 209 K N 2.439 122.716 120.400 -0.204 0.000 2.507 209 K HA 0.340 4.662 4.320 0.004 0.000 0.251 209 K C -0.969 175.465 176.600 -0.276 0.000 0.943 209 K CA -0.721 55.386 56.287 -0.300 0.000 0.794 209 K CB 2.198 34.446 32.500 -0.420 0.000 1.188 209 K HN 0.393 nan 8.250 nan 0.000 0.428 210 K N 1.585 121.806 120.400 -0.299 0.000 2.433 210 K HA 0.511 4.834 4.320 0.004 0.000 0.252 210 K C -0.871 175.550 176.600 -0.298 0.000 1.015 210 K CA -0.873 55.277 56.287 -0.228 0.000 0.860 210 K CB 1.365 33.788 32.500 -0.129 0.000 1.359 210 K HN 0.229 nan 8.250 nan 0.000 0.452 211 F N -0.059 119.859 119.950 -0.053 0.000 2.408 211 F HA 0.642 5.171 4.527 0.004 0.000 0.325 211 F C 0.925 176.700 175.800 -0.043 0.000 1.082 211 F CA 0.065 58.044 58.000 -0.034 0.000 1.032 211 F CB 1.942 40.935 39.000 -0.011 0.000 1.259 211 F HN 0.595 nan 8.300 nan 0.000 0.503 212 G N 0.008 108.934 108.800 0.209 0.000 2.623 212 G HA2 0.550 4.513 3.960 0.004 0.000 0.290 212 G HA3 0.550 4.513 3.960 0.004 0.000 0.290 212 G C -1.976 173.024 174.900 0.166 0.000 1.437 212 G CA -0.651 44.517 45.100 0.114 0.000 0.798 212 G HN 0.523 nan 8.290 nan 0.000 0.488 216 V N 1.772 121.696 119.914 0.016 0.000 2.349 216 V HA 0.950 5.072 4.120 0.004 0.000 0.284 216 V C 0.553 176.533 176.094 -0.189 0.000 1.014 216 V CA -0.277 61.913 62.300 -0.182 0.000 0.826 216 V CB 0.890 32.633 31.823 -0.133 0.000 1.009 216 V HN 0.750 nan 8.190 nan 0.000 0.431 217 G N 2.907 111.586 108.800 -0.202 0.000 2.708 217 G HA2 0.707 4.670 3.960 0.004 0.000 0.289 217 G HA3 0.707 4.670 3.960 0.004 0.000 0.289 217 G C -0.968 173.920 174.900 -0.021 0.000 1.416 217 G CA -0.728 44.256 45.100 -0.193 0.000 0.829 217 G HN 0.351 nan 8.290 nan 0.000 0.480 227 N N 0.864 119.517 118.700 -0.078 0.000 2.751 227 N HA 0.216 4.959 4.740 0.004 0.000 0.234 227 N C -1.441 174.111 175.510 0.069 0.000 1.403 227 N CA -0.144 52.914 53.050 0.014 0.000 0.747 227 N CB 1.385 39.874 38.487 0.002 0.000 1.326 227 N HN -0.076 nan 8.380 nan 0.000 0.532 228 V N 1.703 121.692 119.914 0.125 0.000 2.637 228 V HA 0.218 4.341 4.120 0.004 0.000 0.296 228 V C 0.671 176.764 176.094 -0.002 0.000 1.046 228 V CA -0.058 62.306 62.300 0.105 0.000 1.066 228 V CB 0.872 32.720 31.823 0.041 0.000 0.968 228 V HN 0.361 nan 8.190 nan 0.000 0.483 229 K N 3.211 123.561 120.400 -0.084 0.000 2.110 229 K HA 0.546 4.868 4.320 0.004 0.000 0.263 229 K C -1.491 174.932 176.600 -0.296 0.000 0.975 229 K CA -0.461 55.794 56.287 -0.054 0.000 0.895 229 K CB 1.233 33.744 32.500 0.019 0.000 1.060 229 K HN 0.595 nan 8.250 nan 0.000 0.448 230 Y N 1.217 121.559 120.300 0.070 0.000 2.363 230 Y HA 0.217 4.769 4.550 0.004 0.000 0.325 230 Y C -0.455 175.486 175.900 0.069 0.000 0.984 230 Y CA -0.663 57.472 58.100 0.059 0.000 1.248 230 Y CB 1.519 40.002 38.460 0.039 0.000 1.116 230 Y HN 0.460 nan 8.280 nan 0.000 0.470 231 E N 2.289 122.590 120.200 0.167 0.000 2.199 231 E HA 0.627 4.979 4.350 0.004 0.000 0.269 231 E C -1.437 175.265 176.600 0.169 0.000 0.899 231 E CA -1.102 55.391 56.400 0.155 0.000 0.772 231 E CB 3.277 33.052 29.700 0.125 0.000 1.155 231 E HN 0.296 nan 8.360 nan 0.000 0.408 232 V N 4.127 124.143 119.914 0.170 0.000 2.577 232 V HA 0.311 4.434 4.120 0.004 0.000 0.303 232 V C -1.738 174.478 176.094 0.202 0.000 1.042 232 V CA -0.673 61.729 62.300 0.171 0.000 0.872 232 V CB 1.210 33.103 31.823 0.117 0.000 0.998 232 V HN 0.686 nan 8.190 nan 0.000 0.423 233 Y N 7.230 127.598 120.300 0.113 0.000 2.327 233 Y HA 0.644 5.197 4.550 0.004 0.000 0.336 233 Y C -0.168 175.807 175.900 0.124 0.000 1.035 233 Y CA -0.948 57.221 58.100 0.116 0.000 1.165 233 Y CB 1.063 39.580 38.460 0.096 0.000 1.181 233 Y HN 0.601 nan 8.280 nan 0.000 0.494 234 I N 7.718 127.968 120.570 -0.533 0.000 2.312 234 I HA 0.147 4.320 4.170 0.004 0.000 0.290 234 I C -0.857 174.953 176.117 -0.512 0.000 1.008 234 I CA -0.859 60.219 61.300 -0.369 0.000 1.226 234 I CB 0.755 38.699 38.000 -0.093 0.000 1.371 234 I HN 0.427 nan 8.210 nan 0.000 0.468 235 L N 6.682 127.729 121.223 -0.293 0.000 2.455 235 L HA 0.087 4.430 4.340 0.004 0.000 0.272 235 L C 0.519 177.401 176.870 0.020 0.000 1.174 235 L CA 0.431 55.203 54.840 -0.114 0.000 0.869 235 L CB -0.376 41.706 42.059 0.038 0.000 1.130 235 L HN 0.586 nan 8.230 nan 0.000 0.474 236 D N 2.012 122.441 120.400 0.050 0.000 2.697 236 D HA -0.305 4.338 4.640 0.004 0.000 0.238 236 D C -0.658 175.743 176.300 0.168 0.000 1.152 236 D CA 0.846 54.900 54.000 0.091 0.000 0.666 236 D CB -1.029 39.825 40.800 0.091 0.000 1.037 236 D HN 0.270 nan 8.370 nan 0.000 0.423 237 F N 0.390 120.317 119.950 -0.037 0.000 2.581 237 F HA 0.513 5.042 4.527 0.004 0.000 0.311 237 F C -0.421 175.388 175.800 0.014 0.000 1.113 237 F CA -0.996 56.992 58.000 -0.021 0.000 0.935 237 F CB 2.070 41.041 39.000 -0.048 0.000 1.232 237 F HN -0.206 nan 8.300 nan 0.000 0.445 238 E N 2.662 122.295 120.200 -0.946 0.000 2.299 238 E HA 0.777 5.129 4.350 0.004 0.000 0.260 238 E C -0.190 175.802 176.600 -1.012 0.000 0.944 238 E CA 0.170 56.153 56.400 -0.696 0.000 0.815 238 E CB 1.895 31.417 29.700 -0.297 0.000 1.252 238 E HN 1.181 nan 8.360 nan 0.000 0.418 239 G N 1.449 109.988 108.800 -0.436 0.000 2.814 239 G HA2 -0.125 3.837 3.960 0.004 0.000 0.677 239 G HA3 -0.125 3.837 3.960 0.004 0.000 0.677 239 G C -0.927 173.898 174.900 -0.125 0.000 1.429 239 G CA -0.107 44.844 45.100 -0.248 0.000 0.868 239 G HN 0.648 nan 8.290 nan 0.000 0.553 240 D N -1.204 119.225 120.400 0.048 0.000 2.350 240 D HA 0.664 5.306 4.640 0.004 0.000 0.238 240 D C 0.997 177.423 176.300 0.210 0.000 0.989 240 D CA -0.760 53.334 54.000 0.157 0.000 0.921 240 D CB 1.216 42.093 40.800 0.127 0.000 1.297 240 D HN 0.427 nan 8.370 nan 0.000 0.490 241 L N 2.430 123.790 121.223 0.230 0.000 3.034 241 L HA 0.284 4.626 4.340 0.004 0.000 0.245 241 L C -0.376 176.583 176.870 0.148 0.000 1.295 241 L CA -0.720 54.225 54.840 0.176 0.000 1.068 241 L CB -0.339 41.808 42.059 0.147 0.000 1.426 241 L HN 0.384 nan 8.230 nan 0.000 0.531 242 Y N 1.515 121.857 120.300 0.070 0.000 2.569 242 Y HA 0.386 4.938 4.550 0.004 0.000 0.332 242 Y C 1.346 177.271 175.900 0.042 0.000 1.120 242 Y CA 0.712 58.843 58.100 0.053 0.000 1.416 242 Y CB 0.697 39.184 38.460 0.045 0.000 1.210 242 Y HN 0.387 nan 8.280 nan 0.000 0.528 243 G N 3.934 112.353 108.800 -0.635 0.000 2.241 243 G HA2 -0.260 3.703 3.960 0.004 0.000 0.244 243 G HA3 -0.260 3.703 3.960 0.004 0.000 0.244 243 G C 0.212 174.985 174.900 -0.212 0.000 0.998 243 G CA 0.220 45.008 45.100 -0.520 0.000 0.621 243 G HN 0.641 nan 8.290 nan 0.000 0.519 244 Q N 0.227 119.957 119.800 -0.116 0.000 2.312 244 Q HA 0.570 4.913 4.340 0.004 0.000 0.236 244 Q C 0.558 176.527 176.000 -0.051 0.000 0.965 244 Q CA -0.542 55.227 55.803 -0.057 0.000 0.894 244 Q CB 1.143 29.875 28.738 -0.011 0.000 1.225 244 Q HN 0.393 nan 8.270 nan 0.000 0.478 245 R N 1.086 121.559 120.500 -0.045 0.000 2.500 245 R HA 0.493 4.835 4.340 0.004 0.000 0.275 245 R C -1.301 174.970 176.300 -0.048 0.000 1.051 245 R CA -0.395 55.676 56.100 -0.048 0.000 1.088 245 R CB 0.527 30.798 30.300 -0.049 0.000 1.063 245 R HN 0.424 nan 8.270 nan 0.000 0.511 246 L N 1.978 123.166 121.223 -0.059 0.000 2.409 246 L HA 0.480 4.822 4.340 0.004 0.000 0.262 246 L C -1.253 175.553 176.870 -0.107 0.000 0.992 246 L CA -0.420 54.378 54.840 -0.070 0.000 0.817 246 L CB 2.046 44.071 42.059 -0.057 0.000 1.350 246 L HN 0.560 nan 8.230 nan 0.000 0.411 247 K N 3.228 123.546 120.400 -0.136 0.000 2.443 247 K HA 0.760 5.083 4.320 0.004 0.000 0.252 247 K C -1.962 174.481 176.600 -0.262 0.000 0.933 247 K CA -0.493 55.650 56.287 -0.241 0.000 0.792 247 K CB 1.299 33.590 32.500 -0.347 0.000 1.185 247 K HN 0.566 nan 8.250 nan 0.000 0.425 248 L N 3.438 124.510 121.223 -0.252 0.000 2.381 248 L HA 0.421 4.764 4.340 0.004 0.000 0.274 248 L C -0.568 176.184 176.870 -0.197 0.000 0.988 248 L CA -0.808 53.924 54.840 -0.180 0.000 0.824 248 L CB 2.105 44.098 42.059 -0.110 0.000 1.263 248 L HN 0.616 nan 8.230 nan 0.000 0.410 249 E N 2.187 122.305 120.200 -0.136 0.000 2.200 249 E HA 0.254 4.607 4.350 0.004 0.000 0.283 249 E C -0.883 175.671 176.600 -0.078 0.000 1.015 249 E CA -0.435 55.913 56.400 -0.085 0.000 0.819 249 E CB 2.898 32.590 29.700 -0.013 0.000 1.081 249 E HN 0.224 nan 8.360 nan 0.000 0.397 250 V N 6.600 126.513 119.914 -0.002 0.000 2.364 250 V HA 0.129 4.252 4.120 0.004 0.000 0.272 250 V C 0.532 176.641 176.094 0.024 0.000 1.036 250 V CA 0.129 62.457 62.300 0.047 0.000 0.880 250 V CB 0.259 32.140 31.823 0.096 0.000 0.991 250 V HN 0.714 nan 8.190 nan 0.000 0.460 251 L N 5.219 126.425 121.223 -0.028 0.000 2.189 251 L HA 0.386 4.728 4.340 0.004 0.000 0.199 251 L C 0.939 177.882 176.870 0.122 0.000 1.074 251 L CA 0.619 55.406 54.840 -0.089 0.000 0.783 251 L CB -0.162 41.828 42.059 -0.115 0.000 0.955 251 L HN 0.450 nan 8.230 nan 0.000 0.460 252 K N -0.527 119.985 120.400 0.188 0.000 2.502 252 K HA 0.361 4.683 4.320 0.004 0.000 0.257 252 K C -1.350 175.421 176.600 0.284 0.000 0.938 252 K CA -0.577 55.843 56.287 0.222 0.000 0.819 252 K CB 3.044 35.630 32.500 0.144 0.000 1.333 252 K HN -0.158 nan 8.250 nan 0.000 0.434 256 D N 0.606 120.881 120.400 -0.209 0.000 2.411 256 D HA 0.051 4.694 4.640 0.004 0.000 0.251 256 D C -0.576 175.717 176.300 -0.012 0.000 1.201 256 D CA -0.161 53.794 54.000 -0.075 0.000 0.996 256 D CB 1.123 41.856 40.800 -0.111 0.000 1.101 256 D HN 0.414 nan 8.370 nan 0.000 0.504 257 E N 0.504 120.706 120.200 0.003 0.000 2.383 257 E HA 0.135 4.488 4.350 0.004 0.000 0.264 257 E C -0.766 175.813 176.600 -0.034 0.000 1.050 257 E CA -0.230 56.154 56.400 -0.026 0.000 0.896 257 E CB 0.547 30.204 29.700 -0.071 0.000 0.982 257 E HN 0.372 nan 8.360 nan 0.000 0.424 258 K N 2.481 122.863 120.400 -0.029 0.000 2.572 258 K HA 0.261 4.584 4.320 0.004 0.000 0.263 258 K C -0.997 175.593 176.600 -0.017 0.000 0.932 258 K CA -1.048 55.224 56.287 -0.024 0.000 0.838 258 K CB 1.060 33.544 32.500 -0.026 0.000 1.366 258 K HN 0.348 nan 8.250 nan 0.000 0.425 265 E N 4.150 124.345 120.200 -0.008 0.000 2.663 265 E HA 0.123 4.475 4.350 0.004 0.000 0.240 265 E C 0.536 177.128 176.600 -0.014 0.000 1.227 265 E CA -0.096 56.297 56.400 -0.011 0.000 1.528 265 E CB 0.485 30.178 29.700 -0.012 0.000 1.472 265 E HN 0.439 nan 8.360 nan 0.000 0.433 266 L N 0.978 122.193 121.223 -0.014 0.000 2.130 266 L HA 0.054 4.396 4.340 0.004 0.000 0.200 266 L C 2.014 178.868 176.870 -0.027 0.000 1.075 266 L CA 1.490 56.320 54.840 -0.017 0.000 0.768 266 L CB -0.166 41.886 42.059 -0.011 0.000 0.933 266 L HN 0.097 nan 8.230 nan 0.000 0.451 267 K N -0.668 119.715 120.400 -0.027 0.000 2.589 267 K HA -0.120 4.203 4.320 0.004 0.000 0.195 267 K C 1.241 177.817 176.600 -0.041 0.000 1.040 267 K CA 0.953 57.217 56.287 -0.038 0.000 0.950 267 K CB 0.080 32.562 32.500 -0.029 0.000 0.781 267 K HN 0.417 nan 8.250 nan 0.000 0.486 268 A N -0.595 122.206 122.820 -0.033 0.000 2.074 268 A HA 0.310 4.632 4.320 0.004 0.000 0.200 268 A C 1.948 179.514 177.584 -0.030 0.000 1.335 268 A CA 0.439 52.458 52.037 -0.031 0.000 0.922 268 A CB -0.031 18.955 19.000 -0.023 0.000 0.972 268 A HN 0.276 nan 8.150 nan 0.000 0.475 269 A N 0.798 123.601 122.820 -0.028 0.000 1.969 269 A HA 0.018 4.340 4.320 0.004 0.000 0.218 269 A C 2.056 179.624 177.584 -0.026 0.000 1.169 269 A CA 1.485 53.508 52.037 -0.024 0.000 0.635 269 A CB -0.739 18.249 19.000 -0.020 0.000 0.810 269 A HN 1.029 nan 8.150 nan 0.000 0.445 270 I N -2.573 117.974 120.570 -0.038 0.000 2.406 270 I HA -0.057 4.115 4.170 0.004 0.000 0.249 270 I C 1.392 177.475 176.117 -0.057 0.000 1.122 270 I CA 1.977 63.247 61.300 -0.049 0.000 1.431 270 I CB -0.341 37.607 38.000 -0.086 0.000 1.087 270 I HN -0.003 nan 8.210 nan 0.000 0.424 271 D N 0.771 121.133 120.400 -0.064 0.000 2.218 271 D HA -0.215 4.428 4.640 0.004 0.000 0.204 271 D C 2.132 178.415 176.300 -0.028 0.000 0.976 271 D CA 1.122 55.089 54.000 -0.055 0.000 0.853 271 D CB -0.162 40.606 40.800 -0.053 0.000 0.939 271 D HN 0.597 nan 8.370 nan 0.000 0.481 272 Q N 0.284 120.070 119.800 -0.024 0.000 2.049 272 Q HA -0.144 4.198 4.340 0.004 0.000 0.198 272 Q C 1.153 177.149 176.000 -0.005 0.000 0.971 272 Q CA 1.098 56.891 55.803 -0.015 0.000 0.833 272 Q CB 0.176 28.903 28.738 -0.018 0.000 0.896 272 Q HN 0.142 nan 8.270 nan 0.000 0.434 273 D N 0.160 120.559 120.400 -0.001 0.000 2.106 273 D HA -0.183 4.459 4.640 0.004 0.000 0.191 273 D C 2.027 178.351 176.300 0.040 0.000 0.997 273 D CA 1.376 55.388 54.000 0.020 0.000 0.834 273 D CB -0.458 40.361 40.800 0.031 0.000 0.956 273 D HN 0.120 nan 8.370 nan 0.000 0.448 274 V N 1.224 121.164 119.914 0.044 0.000 2.214 274 V HA -0.318 3.805 4.120 0.004 0.000 0.247 274 V C 2.497 178.621 176.094 0.050 0.000 1.051 274 V CA 2.392 64.741 62.300 0.081 0.000 1.003 274 V CB -0.595 31.274 31.823 0.078 0.000 0.635 274 V HN 0.243 nan 8.190 nan 0.000 0.447 275 K N -0.114 120.301 120.400 0.024 0.000 2.286 275 K HA -0.219 4.104 4.320 0.004 0.000 0.203 275 K C 2.145 178.746 176.600 0.002 0.000 1.045 275 K CA 2.022 58.315 56.287 0.010 0.000 0.935 275 K CB -0.342 32.158 32.500 -0.001 0.000 0.737 275 K HN 0.414 nan 8.250 nan 0.000 0.460 276 S N -0.919 114.784 115.700 0.006 0.000 2.439 276 S HA 0.135 4.608 4.470 0.004 0.000 0.224 276 S C 1.876 176.475 174.600 -0.001 0.000 1.029 276 S CA 0.506 58.705 58.200 -0.002 0.000 0.946 276 S CB -0.195 63.004 63.200 -0.002 0.000 0.797 276 S HN 0.495 nan 8.310 nan 0.000 0.504 277 A N 2.338 125.168 122.820 0.016 0.000 1.858 277 A HA 0.039 4.362 4.320 0.004 0.000 0.216 277 A C 1.302 178.860 177.584 -0.044 0.000 1.190 277 A CA 0.742 52.786 52.037 0.012 0.000 0.617 277 A CB -0.551 18.486 19.000 0.061 0.000 0.827 277 A HN 0.566 nan 8.150 nan 0.000 0.443 278 R N 0.606 121.087 120.500 -0.032 0.000 2.449 278 R HA 0.369 4.712 4.340 0.004 0.000 0.296 278 R C -0.467 175.801 176.300 -0.053 0.000 1.047 278 R CA 0.410 56.475 56.100 -0.059 0.000 1.018 278 R CB -0.195 30.092 30.300 -0.023 0.000 0.962 278 R HN 0.737 nan 8.270 nan 0.000 0.428 282 D N 2.092 122.401 120.400 -0.152 0.000 2.116 282 D HA -0.203 4.440 4.640 0.004 0.000 0.193 282 D C 1.199 177.477 176.300 -0.036 0.000 0.998 282 D CA 1.962 55.916 54.000 -0.077 0.000 0.836 282 D CB -0.170 40.594 40.800 -0.060 0.000 0.951 282 D HN 0.340 nan 8.370 nan 0.000 0.449 283 D N -0.375 120.004 120.400 -0.035 0.000 2.312 283 D HA 0.005 4.648 4.640 0.004 0.000 0.211 283 D C 2.107 178.421 176.300 0.023 0.000 0.964 283 D CA 0.121 54.119 54.000 -0.002 0.000 0.877 283 D CB 0.053 40.851 40.800 -0.004 0.000 0.924 283 D HN 0.315 nan 8.370 nan 0.000 0.515 284 I N -0.074 120.502 120.570 0.009 0.000 2.494 284 I HA -0.090 4.082 4.170 0.004 0.000 0.250 284 I C 2.172 178.346 176.117 0.095 0.000 1.112 284 I CA 0.331 61.664 61.300 0.054 0.000 1.438 284 I CB 0.186 38.213 38.000 0.044 0.000 1.111 284 I HN -0.073 nan 8.210 nan 0.000 0.431 285 I N 1.009 121.630 120.570 0.085 0.000 2.142 285 I HA -0.322 3.850 4.170 0.004 0.000 0.240 285 I C 2.260 178.528 176.117 0.251 0.000 1.078 285 I CA 1.325 62.729 61.300 0.173 0.000 1.343 285 I CB -0.649 37.448 38.000 0.161 0.000 1.046 285 I HN 0.300 nan 8.210 nan 0.000 0.405 286 N N 0.933 119.731 118.700 0.163 0.000 2.036 286 N HA -0.214 4.528 4.740 0.004 0.000 0.199 286 N C 1.953 177.580 175.510 0.195 0.000 1.036 286 N CA 1.908 55.050 53.050 0.153 0.000 0.870 286 N CB -0.750 37.767 38.487 0.050 0.000 1.055 286 N HN 0.195 nan 8.380 nan 0.000 0.436 287 S N 0.645 116.423 115.700 0.130 0.000 2.423 287 S HA -0.107 4.366 4.470 0.004 0.000 0.238 287 S C 1.675 176.346 174.600 0.120 0.000 1.028 287 S CA 1.090 59.356 58.200 0.110 0.000 1.000 287 S CB -0.035 63.218 63.200 0.087 0.000 0.797 287 S HN 0.298 nan 8.310 nan 0.000 0.487 288 K N 0.460 120.945 120.400 0.141 0.000 2.155 288 K HA 0.096 4.419 4.320 0.004 0.000 0.203 288 K C 1.425 178.020 176.600 -0.009 0.000 1.052 288 K CA 0.844 57.161 56.287 0.050 0.000 0.948 288 K CB -0.551 31.949 32.500 -0.000 0.000 0.728 288 K HN 0.427 nan 8.250 nan 0.000 0.448 289 F N 1.392 121.358 119.950 0.026 0.000 2.456 289 F HA -0.006 4.521 4.527 0.000 0.000 0.298 289 F C 0.590 176.399 175.800 0.015 0.000 1.104 289 F CA 0.395 58.406 58.000 0.019 0.000 1.435 289 F CB 0.021 39.031 39.000 0.015 0.000 1.078 289 F HN 0.055 nan 8.300 nan 0.000 0.546 290 E N 0.000 120.307 120.200 0.178 0.000 2.725 290 E HA 0.000 4.353 4.350 0.004 0.000 0.291 290 E CA 0.000 56.462 56.400 0.104 0.000 0.976 290 E CB 0.000 29.738 29.700 0.063 0.000 0.812 290 E HN 0.000 nan 8.360 nan 0.000 0.440