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 3bex_1_E DATA FIRST_RESID -2 DATA SEQUENCE MDPMYLLVDV GNTHSVFSIT EDGKTFRRWR LSTGVFQTED ELFSHLHPLL DATA SEQUENCE GDAMREIKGI GVASVVPTQN TVIERFSQKY FHISPIWVKA KNGCVKWNVK DATA SEQUENCE NPSEVGADRV ANVVAFVKEY GKNGIIIDMG TATTVDLVVN GSYEGGAILP DATA SEQUENCE GFFMMVHSLF RGTAKLPLVE VKPADFVVGK DTEENIRLGV VNGSVYALEG DATA SEQUENCE IIGRIKEVYG DLPVVLTGGQ SKIVKDMIKH EIFDEDLTIK GVYHFCFG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 -2 M C 0.000 176.273 176.300 -0.045 0.000 1.140 -2 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 -2 M CB 0.000 32.582 32.600 -0.031 0.000 1.302 -1 D N 3.170 123.534 120.400 -0.059 0.000 2.295 -1 D HA 0.396 5.037 4.640 0.001 0.000 0.248 -1 D C -2.362 173.856 176.300 -0.138 0.000 1.154 -1 D CA -0.794 53.157 54.000 -0.081 0.000 0.857 -1 D CB 1.158 41.916 40.800 -0.070 0.000 1.117 -1 D HN 0.195 nan 8.370 nan 0.000 0.468 0 P HA 0.205 nan 4.420 nan 0.000 0.271 0 P C -0.527 176.512 177.300 -0.435 0.000 1.216 0 P CA -0.274 62.608 63.100 -0.363 0.000 0.776 0 P CB 0.815 32.328 31.700 -0.312 0.000 0.881 1 M N 3.188 122.411 119.600 -0.629 0.000 2.255 1 M HA 0.372 4.852 4.480 0.001 0.000 0.275 1 M C -2.027 173.911 176.300 -0.603 0.000 1.050 1 M CA -0.541 54.474 55.300 -0.475 0.000 0.978 1 M CB 1.221 33.694 32.600 -0.211 0.000 1.761 1 M HN 0.170 nan 8.290 nan 0.000 0.479 2 Y N 3.968 124.169 120.300 -0.166 0.000 2.377 2 Y HA 0.628 5.179 4.550 0.001 0.000 0.339 2 Y C -0.719 175.161 175.900 -0.033 0.000 1.011 2 Y CA -0.922 57.043 58.100 -0.225 0.000 1.093 2 Y CB 1.666 39.933 38.460 -0.322 0.000 1.201 2 Y HN 0.619 nan 8.280 nan 0.000 0.455 3 L N 4.872 126.183 121.223 0.146 0.000 2.275 3 L HA 0.614 4.955 4.340 0.001 0.000 0.288 3 L C -1.390 175.634 176.870 0.256 0.000 1.046 3 L CA -0.418 54.538 54.840 0.193 0.000 0.805 3 L CB 0.448 42.568 42.059 0.102 0.000 1.193 3 L HN 0.551 nan 8.230 nan 0.000 0.426 4 L N 5.946 127.329 121.223 0.267 0.000 2.341 4 L HA 0.719 5.059 4.340 0.001 0.000 0.278 4 L C -0.919 175.992 176.870 0.069 0.000 1.005 4 L CA -0.897 54.067 54.840 0.206 0.000 0.818 4 L CB 1.945 44.156 42.059 0.253 0.000 1.259 4 L HN 0.296 nan 8.230 nan 0.000 0.418 5 V N 0.957 120.837 119.914 -0.057 0.000 2.588 5 V HA 0.363 4.483 4.120 0.001 0.000 0.304 5 V C -1.086 174.862 176.094 -0.243 0.000 1.042 5 V CA -0.452 61.678 62.300 -0.282 0.000 0.877 5 V CB 2.165 33.819 31.823 -0.280 0.000 0.996 5 V HN 0.714 nan 8.190 nan 0.000 0.425 6 D N 3.686 123.909 120.400 -0.295 0.000 2.454 6 D HA 0.374 5.014 4.640 0.001 0.000 0.247 6 D C -0.739 175.446 176.300 -0.191 0.000 1.129 6 D CA -0.248 53.641 54.000 -0.186 0.000 0.877 6 D CB 1.702 42.421 40.800 -0.135 0.000 1.082 6 D HN 0.246 nan 8.370 nan 0.000 0.537 7 V N 4.070 123.906 119.914 -0.131 0.000 2.356 7 V HA 0.630 4.751 4.120 0.001 0.000 0.258 7 V C 1.257 177.326 176.094 -0.041 0.000 1.065 7 V CA -0.300 61.953 62.300 -0.077 0.000 0.935 7 V CB 0.768 32.584 31.823 -0.011 0.000 1.061 7 V HN 0.587 nan 8.190 nan 0.000 0.484 8 G N 3.030 111.809 108.800 -0.035 0.000 2.521 8 G HA2 0.242 4.203 3.960 0.001 0.000 0.323 8 G HA3 0.242 4.203 3.960 0.001 0.000 0.323 8 G C 0.679 175.557 174.900 -0.036 0.000 1.211 8 G CA -0.566 44.516 45.100 -0.030 0.000 0.979 8 G HN 0.513 nan 8.290 nan 0.000 0.490 9 N N -0.719 117.951 118.700 -0.049 0.000 2.223 9 N HA -0.102 4.639 4.740 0.001 0.000 0.185 9 N C 1.928 177.377 175.510 -0.102 0.000 1.016 9 N CA 1.695 54.708 53.050 -0.062 0.000 0.863 9 N CB 0.185 38.640 38.487 -0.054 0.000 0.983 9 N HN 0.454 nan 8.380 nan 0.000 0.429 10 T N -0.410 114.046 114.554 -0.163 0.000 3.045 10 T HA 0.101 4.452 4.350 0.001 0.000 0.239 10 T C 0.295 174.751 174.700 -0.405 0.000 1.008 10 T CA 0.481 62.370 62.100 -0.352 0.000 1.143 10 T CB 0.315 68.875 68.868 -0.514 0.000 0.894 10 T HN 0.146 nan 8.240 nan 0.000 0.451 11 H N 0.511 119.570 119.070 -0.017 0.000 2.622 11 H HA 0.681 5.238 4.556 0.001 0.000 0.363 11 H C -0.941 174.379 175.328 -0.012 0.000 1.151 11 H CA -0.761 55.284 56.048 -0.005 0.000 1.184 11 H CB 1.716 31.472 29.762 -0.010 0.000 1.643 11 H HN 0.021 nan 8.280 nan 0.000 0.531 12 S N 1.457 117.251 115.700 0.156 0.000 2.498 12 S HA 0.338 4.808 4.470 0.001 0.000 0.317 12 S C -0.080 174.493 174.600 -0.046 0.000 1.090 12 S CA -0.698 57.499 58.200 -0.006 0.000 1.089 12 S CB 1.362 64.580 63.200 0.030 0.000 0.997 12 S HN 0.250 nan 8.310 nan 0.000 0.470 13 V N 4.460 124.253 119.914 -0.202 0.000 2.439 13 V HA 0.495 4.615 4.120 0.001 0.000 0.282 13 V C -0.955 174.926 176.094 -0.355 0.000 1.039 13 V CA -0.349 61.880 62.300 -0.117 0.000 0.913 13 V CB 0.497 32.276 31.823 -0.074 0.000 0.983 13 V HN 0.751 nan 8.190 nan 0.000 0.460 14 F N 2.880 122.926 119.950 0.160 0.000 2.467 14 F HA 0.646 5.173 4.527 0.001 0.000 0.336 14 F C 0.338 176.340 175.800 0.338 0.000 1.123 14 F CA -0.232 57.897 58.000 0.215 0.000 0.964 14 F CB 2.107 41.222 39.000 0.191 0.000 1.136 14 F HN 0.426 nan 8.300 nan 0.000 0.447 15 S N 4.572 120.515 115.700 0.405 0.000 2.536 15 S HA 0.829 5.300 4.470 0.001 0.000 0.287 15 S C -0.905 173.930 174.600 0.392 0.000 1.101 15 S CA -0.660 57.762 58.200 0.370 0.000 0.950 15 S CB 0.890 64.235 63.200 0.242 0.000 1.056 15 S HN 0.562 nan 8.310 nan 0.000 0.481 16 I N 1.414 122.209 120.570 0.374 0.000 2.493 16 I HA 0.824 4.994 4.170 0.001 0.000 0.298 16 I C -0.381 175.809 176.117 0.122 0.000 0.998 16 I CA -0.429 61.032 61.300 0.268 0.000 1.137 16 I CB 2.063 40.234 38.000 0.284 0.000 1.310 16 I HN 0.538 nan 8.210 nan 0.000 0.445 17 T N 2.495 117.071 114.554 0.036 0.000 2.923 17 T HA 0.352 4.702 4.350 0.001 0.000 0.311 17 T C 0.054 174.682 174.700 -0.119 0.000 1.183 17 T CA -0.360 61.625 62.100 -0.191 0.000 1.020 17 T CB 2.087 70.618 68.868 -0.562 0.000 1.165 17 T HN 0.861 nan 8.240 nan 0.000 0.482 18 E N 0.777 120.865 120.200 -0.186 0.000 2.431 18 E HA 0.108 4.458 4.350 0.001 0.000 0.200 18 E C 0.177 176.720 176.600 -0.095 0.000 0.995 18 E CA 0.337 56.649 56.400 -0.147 0.000 0.915 18 E CB 0.492 30.112 29.700 -0.134 0.000 0.930 18 E HN 0.707 nan 8.360 nan 0.000 0.496 19 D N -2.041 118.242 120.400 -0.196 0.000 2.480 19 D HA 0.064 4.705 4.640 0.001 0.000 0.276 19 D C 1.136 177.145 176.300 -0.485 0.000 1.294 19 D CA 0.466 54.352 54.000 -0.190 0.000 0.829 19 D CB -0.044 40.662 40.800 -0.157 0.000 1.242 19 D HN 0.089 nan 8.370 nan 0.000 0.513 20 G N 1.037 109.247 108.800 -0.984 0.000 2.168 20 G HA2 -0.352 3.609 3.960 0.001 0.000 0.257 20 G HA3 -0.352 3.609 3.960 0.001 0.000 0.257 20 G C 1.050 175.497 174.900 -0.755 0.000 0.997 20 G CA 0.930 45.107 45.100 -1.538 0.000 0.708 20 G HN 0.350 nan 8.290 nan 0.000 0.520 21 K N -0.415 119.609 120.400 -0.628 0.000 2.286 21 K HA 0.179 4.499 4.320 0.001 0.000 0.203 21 K C 1.430 177.876 176.600 -0.256 0.000 1.078 21 K CA 1.619 57.739 56.287 -0.279 0.000 0.957 21 K CB -0.089 32.306 32.500 -0.175 0.000 1.018 21 K HN 0.718 nan 8.250 nan 0.000 0.484 22 T N -0.953 113.326 114.554 -0.459 0.000 2.885 22 T HA 0.722 5.072 4.350 0.001 0.000 0.285 22 T C -0.475 173.880 174.700 -0.575 0.000 1.019 22 T CA -0.709 61.223 62.100 -0.281 0.000 1.010 22 T CB 1.282 70.058 68.868 -0.153 0.000 1.022 22 T HN -0.130 nan 8.240 nan 0.000 0.466 23 F N 0.146 120.041 119.950 -0.091 0.000 2.569 23 F HA 0.591 5.119 4.527 0.001 0.000 0.312 23 F C 0.477 176.197 175.800 -0.133 0.000 1.109 23 F CA -1.122 56.823 58.000 -0.093 0.000 0.919 23 F CB 2.408 41.357 39.000 -0.084 0.000 1.211 23 F HN 0.406 nan 8.300 nan 0.000 0.446 24 R N 1.848 122.342 120.500 -0.010 0.000 2.407 24 R HA 0.698 5.038 4.340 0.001 0.000 0.303 24 R C -0.652 175.400 176.300 -0.413 0.000 0.981 24 R CA -0.953 54.984 56.100 -0.272 0.000 0.905 24 R CB 2.190 32.313 30.300 -0.295 0.000 1.099 24 R HN 0.625 nan 8.270 nan 0.000 0.459 25 R N 2.941 123.021 120.500 -0.700 0.000 2.574 25 R HA 0.380 4.721 4.340 0.001 0.000 0.288 25 R C -1.388 174.525 176.300 -0.645 0.000 1.004 25 R CA -0.483 55.359 56.100 -0.430 0.000 0.895 25 R CB 1.499 31.673 30.300 -0.210 0.000 1.191 25 R HN 0.569 nan 8.270 nan 0.000 0.444 26 W N 2.891 124.245 121.300 0.090 0.000 2.975 26 W HA 0.523 5.184 4.660 0.001 0.000 0.342 26 W C -0.376 176.205 176.519 0.104 0.000 1.168 26 W CA -0.941 56.450 57.345 0.077 0.000 1.141 26 W CB 2.041 31.547 29.460 0.076 0.000 1.445 26 W HN 0.351 nan 8.180 nan 0.000 0.560 27 R N 1.672 122.343 120.500 0.284 0.000 2.575 27 R HA 0.666 5.007 4.340 0.001 0.000 0.293 27 R C -1.385 174.996 176.300 0.136 0.000 0.983 27 R CA -0.440 55.757 56.100 0.162 0.000 0.887 27 R CB 1.663 31.949 30.300 -0.022 0.000 1.184 27 R HN 0.528 nan 8.270 nan 0.000 0.445 28 L N 1.662 123.006 121.223 0.202 0.000 2.301 28 L HA 0.507 4.847 4.340 0.001 0.000 0.264 28 L C 0.111 177.105 176.870 0.207 0.000 1.016 28 L CA -1.115 53.812 54.840 0.145 0.000 0.821 28 L CB 2.198 44.355 42.059 0.163 0.000 1.346 28 L HN 0.727 nan 8.230 nan 0.000 0.429 29 S N -1.296 114.511 115.700 0.178 0.000 2.562 29 S HA 0.100 4.570 4.470 0.001 0.000 0.281 29 S C 0.737 175.427 174.600 0.150 0.000 1.333 29 S CA -0.393 57.937 58.200 0.217 0.000 1.052 29 S CB 1.236 64.506 63.200 0.117 0.000 0.884 29 S HN 0.651 nan 8.310 nan 0.000 0.506 30 T N 3.019 117.631 114.554 0.097 0.000 2.812 30 T HA 0.307 4.657 4.350 0.001 0.000 0.264 30 T C 1.309 176.040 174.700 0.052 0.000 1.042 30 T CA 1.052 63.195 62.100 0.072 0.000 1.140 30 T CB -1.284 67.597 68.868 0.022 0.000 0.870 30 T HN 1.501 nan 8.240 nan 0.000 0.445 31 G N 0.599 109.409 108.800 0.018 0.000 2.645 31 G HA2 -0.145 3.815 3.960 0.001 0.000 0.246 31 G HA3 -0.145 3.815 3.960 0.001 0.000 0.246 31 G C -0.638 174.239 174.900 -0.037 0.000 1.322 31 G CA -0.390 44.716 45.100 0.011 0.000 0.898 31 G HN 0.752 nan 8.290 nan 0.000 0.573 32 V N -1.179 118.703 119.914 -0.054 0.000 2.888 32 V HA 0.649 4.770 4.120 0.001 0.000 0.309 32 V C 0.686 176.721 176.094 -0.098 0.000 1.114 32 V CA 0.468 62.639 62.300 -0.215 0.000 0.940 32 V CB 1.456 33.037 31.823 -0.403 0.000 1.021 32 V HN 1.604 nan 8.190 nan 0.000 0.426 33 F N 0.007 119.983 119.950 0.044 0.000 2.973 33 F HA -0.233 4.296 4.527 0.002 0.000 0.299 33 F C 1.140 176.968 175.800 0.048 0.000 0.737 33 F CA 1.038 59.064 58.000 0.043 0.000 1.151 33 F CB -0.647 38.375 39.000 0.036 0.000 1.440 33 F HN 0.703 nan 8.300 nan 0.000 0.367 34 Q N 1.725 121.632 119.800 0.178 0.000 2.386 34 Q HA 0.277 4.617 4.340 0.001 0.000 0.282 34 Q C 0.665 176.741 176.000 0.127 0.000 1.050 34 Q CA 0.880 56.762 55.803 0.132 0.000 0.918 34 Q CB 1.025 29.826 28.738 0.106 0.000 1.266 34 Q HN 0.318 nan 8.270 nan 0.000 0.423 35 T N -0.855 113.756 114.554 0.095 0.000 2.949 35 T HA 0.212 4.563 4.350 0.001 0.000 0.287 35 T C 0.988 175.760 174.700 0.119 0.000 1.034 35 T CA -0.349 61.817 62.100 0.110 0.000 1.018 35 T CB 1.254 70.178 68.868 0.094 0.000 1.135 35 T HN 0.760 nan 8.240 nan 0.000 0.532 36 E N 0.868 121.183 120.200 0.193 0.000 2.110 36 E HA -0.194 4.156 4.350 0.001 0.000 0.193 36 E C 0.813 177.632 176.600 0.364 0.000 0.988 36 E CA 1.448 58.046 56.400 0.329 0.000 0.804 36 E CB -0.559 29.392 29.700 0.418 0.000 0.745 36 E HN 0.703 nan 8.360 nan 0.000 0.458 37 D N 1.304 121.866 120.400 0.270 0.000 2.144 37 D HA -0.138 4.502 4.640 0.001 0.000 0.200 37 D C 1.903 178.241 176.300 0.063 0.000 0.978 37 D CA 1.145 55.281 54.000 0.226 0.000 0.833 37 D CB -0.197 40.702 40.800 0.165 0.000 0.961 37 D HN 0.431 nan 8.370 nan 0.000 0.470 38 E N 0.149 120.330 120.200 -0.031 0.000 2.077 38 E HA -0.163 4.187 4.350 0.001 0.000 0.193 38 E C 2.066 178.388 176.600 -0.463 0.000 0.989 38 E CA 0.435 56.681 56.400 -0.255 0.000 0.800 38 E CB -0.025 29.569 29.700 -0.177 0.000 0.746 38 E HN 0.029 nan 8.360 nan 0.000 0.452 39 L N 0.258 121.334 121.223 -0.245 0.000 2.017 39 L HA -0.128 4.212 4.340 0.001 0.000 0.208 39 L C 2.079 178.761 176.870 -0.314 0.000 1.073 39 L CA 1.786 56.423 54.840 -0.339 0.000 0.745 39 L CB -0.862 40.934 42.059 -0.439 0.000 0.894 39 L HN 0.263 nan 8.230 nan 0.000 0.432 40 F N -0.511 119.299 119.950 -0.234 0.000 2.126 40 F HA -0.255 4.272 4.527 0.001 0.000 0.299 40 F C 2.818 178.482 175.800 -0.226 0.000 1.096 40 F CA 1.885 59.756 58.000 -0.216 0.000 1.255 40 F CB -0.639 37.890 39.000 -0.785 0.000 0.997 40 F HN 0.232 nan 8.300 nan 0.000 0.479 41 S N -0.821 114.783 115.700 -0.160 0.000 2.382 41 S HA -0.258 4.212 4.470 0.001 0.000 0.228 41 S C 1.950 176.446 174.600 -0.174 0.000 1.027 41 S CA 1.844 59.929 58.200 -0.191 0.000 0.991 41 S CB -0.761 62.365 63.200 -0.123 0.000 0.823 41 S HN 0.702 nan 8.310 nan 0.000 0.469 42 H N 0.048 118.996 119.070 -0.204 0.000 2.389 42 H HA 0.117 4.673 4.556 0.001 0.000 0.299 42 H C 2.004 177.140 175.328 -0.320 0.000 1.081 42 H CA 1.384 57.300 56.048 -0.220 0.000 1.345 42 H CB -0.016 29.623 29.762 -0.206 0.000 1.393 42 H HN 0.307 nan 8.280 nan 0.000 0.520 43 L N -0.350 120.688 121.223 -0.308 0.000 2.313 43 L HA -0.113 4.227 4.340 0.001 0.000 0.214 43 L C 2.368 178.954 176.870 -0.473 0.000 1.119 43 L CA 0.545 55.112 54.840 -0.455 0.000 0.809 43 L CB -0.241 41.523 42.059 -0.491 0.000 0.933 43 L HN 0.357 nan 8.230 nan 0.000 0.449 44 H N 1.413 120.117 119.070 -0.611 0.000 2.289 44 H HA -0.135 4.422 4.556 0.001 0.000 0.296 44 H C -0.669 174.433 175.328 -0.377 0.000 1.091 44 H CA 2.217 57.892 56.048 -0.621 0.000 1.274 44 H CB -0.735 28.593 29.762 -0.723 0.000 1.364 44 H HN 0.115 nan 8.280 nan 0.000 0.490 45 P HA -0.048 nan 4.420 nan 0.000 0.237 45 P C 1.075 178.225 177.300 -0.251 0.000 1.178 45 P CA 0.924 63.903 63.100 -0.203 0.000 0.766 45 P CB 0.225 31.877 31.700 -0.081 0.000 0.876 46 L N -1.401 119.587 121.223 -0.392 0.000 2.130 46 L HA 0.004 4.345 4.340 0.001 0.000 0.200 46 L C 2.184 178.627 176.870 -0.711 0.000 1.075 46 L CA 0.692 55.189 54.840 -0.570 0.000 0.768 46 L CB -0.945 40.549 42.059 -0.941 0.000 0.933 46 L HN -0.121 nan 8.230 nan 0.000 0.451 47 L N -0.129 120.622 121.223 -0.787 0.000 2.240 47 L HA 0.116 4.457 4.340 0.001 0.000 0.211 47 L C 1.735 178.430 176.870 -0.292 0.000 1.106 47 L CA 1.313 55.802 54.840 -0.584 0.000 0.793 47 L CB -1.366 40.417 42.059 -0.459 0.000 0.927 47 L HN 0.380 nan 8.230 nan 0.000 0.446 48 G N -0.076 108.514 108.800 -0.351 0.000 2.651 48 G HA2 -0.446 3.515 3.960 0.001 0.000 0.315 48 G HA3 -0.446 3.515 3.960 0.001 0.000 0.315 48 G C 0.987 175.761 174.900 -0.210 0.000 1.258 48 G CA 0.627 45.552 45.100 -0.291 0.000 1.002 48 G HN 0.266 nan 8.290 nan 0.000 0.551 49 D N 1.068 121.402 120.400 -0.111 0.000 2.218 49 D HA 0.095 4.735 4.640 0.001 0.000 0.204 49 D C 2.758 179.042 176.300 -0.027 0.000 0.976 49 D CA 1.676 55.641 54.000 -0.058 0.000 0.853 49 D CB -0.663 40.119 40.800 -0.030 0.000 0.939 49 D HN 0.712 nan 8.370 nan 0.000 0.481 50 A N 0.699 123.508 122.820 -0.018 0.000 2.019 50 A HA -0.197 4.124 4.320 0.001 0.000 0.219 50 A C 2.122 179.734 177.584 0.048 0.000 1.164 50 A CA 1.358 53.407 52.037 0.021 0.000 0.644 50 A CB -0.493 18.540 19.000 0.055 0.000 0.805 50 A HN 0.172 nan 8.150 nan 0.000 0.449 51 M N 0.112 119.729 119.600 0.030 0.000 2.088 51 M HA -0.234 4.247 4.480 0.001 0.000 0.256 51 M C 1.996 178.416 176.300 0.201 0.000 1.071 51 M CA 2.013 57.395 55.300 0.136 0.000 1.097 51 M CB -0.335 32.288 32.600 0.038 0.000 1.315 51 M HN 0.392 nan 8.290 nan 0.000 0.406 52 R N -0.462 120.098 120.500 0.100 0.000 2.237 52 R HA -0.080 4.260 4.340 0.001 0.000 0.219 52 R C 1.456 177.811 176.300 0.092 0.000 1.080 52 R CA 0.903 57.057 56.100 0.089 0.000 0.995 52 R CB -0.233 30.095 30.300 0.047 0.000 0.875 52 R HN 0.455 nan 8.270 nan 0.000 0.462 53 E N 0.347 120.592 120.200 0.076 0.000 2.447 53 E HA 0.071 4.422 4.350 0.001 0.000 0.195 53 E C 0.412 177.019 176.600 0.013 0.000 1.028 53 E CA 0.133 56.550 56.400 0.029 0.000 0.876 53 E CB 0.268 29.967 29.700 -0.001 0.000 0.885 53 E HN 0.294 nan 8.360 nan 0.000 0.500 54 I N 1.746 122.363 120.570 0.077 0.000 2.598 54 I HA -0.088 4.083 4.170 0.001 0.000 0.284 54 I C 1.367 177.474 176.117 -0.017 0.000 1.140 54 I CA 0.705 62.005 61.300 0.001 0.000 1.420 54 I CB 0.535 38.521 38.000 -0.023 0.000 1.387 54 I HN -0.167 nan 8.210 nan 0.000 0.553 55 K N 3.890 124.210 120.400 -0.134 0.000 2.425 55 K HA 0.286 4.606 4.320 0.001 0.000 0.201 55 K C 0.536 177.087 176.600 -0.081 0.000 1.128 55 K CA -0.149 56.076 56.287 -0.104 0.000 1.000 55 K CB 1.094 33.498 32.500 -0.160 0.000 0.961 55 K HN 0.762 nan 8.250 nan 0.000 0.555 56 G N 0.861 109.586 108.800 -0.125 0.000 2.667 56 G HA2 0.662 4.622 3.960 0.001 0.000 0.298 56 G HA3 0.662 4.622 3.960 0.001 0.000 0.298 56 G C -1.431 173.530 174.900 0.101 0.000 1.377 56 G CA -0.576 44.544 45.100 0.034 0.000 0.964 56 G HN -0.016 nan 8.290 nan 0.000 0.493 57 I N 1.019 121.754 120.570 0.275 0.000 2.478 57 I HA 0.561 4.731 4.170 0.001 0.000 0.287 57 I C 0.359 176.630 176.117 0.256 0.000 1.042 57 I CA -0.748 60.673 61.300 0.201 0.000 1.067 57 I CB 2.472 40.466 38.000 -0.010 0.000 1.233 57 I HN 0.625 nan 8.210 nan 0.000 0.431 58 G N 5.194 114.144 108.800 0.250 0.000 2.452 58 G HA2 0.729 4.690 3.960 0.001 0.000 0.324 58 G HA3 0.729 4.690 3.960 0.001 0.000 0.324 58 G C -1.291 173.527 174.900 -0.136 0.000 1.214 58 G CA -0.485 44.595 45.100 -0.033 0.000 0.947 58 G HN 0.321 nan 8.290 nan 0.000 0.478 59 V N 0.614 120.344 119.914 -0.306 0.000 2.623 59 V HA 0.739 4.860 4.120 0.001 0.000 0.304 59 V C 0.039 176.023 176.094 -0.183 0.000 1.054 59 V CA -0.942 61.162 62.300 -0.326 0.000 0.882 59 V CB 1.529 32.923 31.823 -0.716 0.000 1.002 59 V HN 1.177 nan 8.190 nan 0.000 0.424 60 A N 2.916 125.666 122.820 -0.115 0.000 2.288 60 A HA 0.879 5.199 4.320 0.001 0.000 0.320 60 A C -0.156 177.421 177.584 -0.012 0.000 1.217 60 A CA -0.436 51.560 52.037 -0.069 0.000 0.840 60 A CB 1.462 20.399 19.000 -0.106 0.000 1.179 60 A HN 0.917 nan 8.150 nan 0.000 0.504 61 S N 1.380 117.118 115.700 0.065 0.000 2.557 61 S HA 0.489 4.960 4.470 0.001 0.000 0.291 61 S C 0.015 174.626 174.600 0.018 0.000 1.116 61 S CA 0.030 58.274 58.200 0.073 0.000 0.992 61 S CB 1.482 64.807 63.200 0.208 0.000 1.028 61 S HN 1.714 nan 8.310 nan 0.000 0.484 62 V N 2.375 122.284 119.914 -0.008 0.000 3.214 62 V HA 0.543 4.664 4.120 0.001 0.000 0.330 62 V C -0.559 175.521 176.094 -0.024 0.000 1.403 62 V CA -0.226 62.057 62.300 -0.028 0.000 1.143 62 V CB 0.474 32.273 31.823 -0.040 0.000 1.098 62 V HN 0.519 nan 8.190 nan 0.000 0.463 63 V N 1.344 121.253 119.914 -0.008 0.000 2.380 63 V HA 0.379 4.500 4.120 0.001 0.000 0.268 63 V C -1.589 174.502 176.094 -0.004 0.000 1.008 63 V CA -1.017 61.276 62.300 -0.011 0.000 0.823 63 V CB 1.199 33.018 31.823 -0.008 0.000 1.053 63 V HN 0.206 nan 8.190 nan 0.000 0.446 64 P HA -0.125 nan 4.420 nan 0.000 0.216 64 P C 1.722 179.007 177.300 -0.025 0.000 1.150 64 P CA 1.459 64.532 63.100 -0.044 0.000 0.843 64 P CB 0.180 31.844 31.700 -0.060 0.000 0.787 65 T N -0.613 113.933 114.554 -0.014 0.000 2.929 65 T HA -0.133 4.217 4.350 0.001 0.000 0.271 65 T C 1.548 176.268 174.700 0.033 0.000 1.085 65 T CA 1.058 63.160 62.100 0.002 0.000 1.125 65 T CB -0.452 68.407 68.868 -0.015 0.000 0.874 65 T HN 0.177 nan 8.240 nan 0.000 0.494 66 Q N 0.774 120.601 119.800 0.044 0.000 2.432 66 Q HA 0.141 4.481 4.340 0.001 0.000 0.205 66 Q C 1.819 177.908 176.000 0.148 0.000 0.945 66 Q CA 0.386 56.243 55.803 0.090 0.000 0.924 66 Q CB -0.269 28.522 28.738 0.087 0.000 1.016 66 Q HN 0.486 nan 8.270 nan 0.000 0.503 67 N N 0.441 119.212 118.700 0.118 0.000 2.188 67 N HA -0.112 4.629 4.740 0.001 0.000 0.184 67 N C 1.852 177.492 175.510 0.215 0.000 1.018 67 N CA 1.917 55.075 53.050 0.180 0.000 0.858 67 N CB -0.505 37.894 38.487 -0.146 0.000 0.989 67 N HN 0.431 nan 8.380 nan 0.000 0.426 68 T N -1.412 113.213 114.554 0.118 0.000 2.788 68 T HA -0.046 4.304 4.350 0.001 0.000 0.268 68 T C 2.080 176.898 174.700 0.197 0.000 1.044 68 T CA 1.026 63.208 62.100 0.136 0.000 1.139 68 T CB -0.770 68.149 68.868 0.085 0.000 0.867 68 T HN -0.073 nan 8.240 nan 0.000 0.454 69 V N 1.912 121.944 119.914 0.197 0.000 2.295 69 V HA -0.116 4.005 4.120 0.001 0.000 0.246 69 V C 2.774 179.047 176.094 0.299 0.000 1.049 69 V CA 1.305 63.736 62.300 0.218 0.000 1.024 69 V CB -0.689 31.240 31.823 0.176 0.000 0.648 69 V HN 0.436 nan 8.190 nan 0.000 0.447 70 I N 0.208 120.976 120.570 0.329 0.000 2.252 70 I HA -0.186 3.984 4.170 0.001 0.000 0.245 70 I C 2.574 178.957 176.117 0.443 0.000 1.102 70 I CA 1.767 63.300 61.300 0.389 0.000 1.385 70 I CB -1.118 37.092 38.000 0.350 0.000 1.064 70 I HN 0.430 nan 8.210 nan 0.000 0.414 71 E N 1.540 122.013 120.200 0.454 0.000 2.051 71 E HA -0.202 4.148 4.350 0.001 0.000 0.192 71 E C 2.356 179.136 176.600 0.300 0.000 0.991 71 E CA 1.494 58.136 56.400 0.404 0.000 0.799 71 E CB -0.082 29.850 29.700 0.386 0.000 0.748 71 E HN 0.318 nan 8.360 nan 0.000 0.449 72 R N -0.845 119.820 120.500 0.276 0.000 2.092 72 R HA -0.091 4.250 4.340 0.001 0.000 0.231 72 R C 2.349 178.812 176.300 0.270 0.000 1.119 72 R CA 1.273 57.503 56.100 0.215 0.000 0.970 72 R CB -0.536 29.873 30.300 0.183 0.000 0.864 72 R HN 0.267 nan 8.270 nan 0.000 0.440 73 F N 1.537 121.631 119.950 0.240 0.000 2.102 73 F HA -0.187 4.341 4.527 0.001 0.000 0.298 73 F C 2.105 178.160 175.800 0.424 0.000 1.105 73 F CA 1.610 59.826 58.000 0.360 0.000 1.239 73 F CB -0.256 38.946 39.000 0.336 0.000 0.991 73 F HN -0.157 nan 8.300 nan 0.000 0.474 74 S N 0.364 116.241 115.700 0.296 0.000 2.368 74 S HA -0.198 4.273 4.470 0.001 0.000 0.225 74 S C 1.880 176.561 174.600 0.134 0.000 1.030 74 S CA 1.261 59.568 58.200 0.179 0.000 0.999 74 S CB -0.375 62.927 63.200 0.170 0.000 0.844 74 S HN 0.475 nan 8.310 nan 0.000 0.459 75 Q N 1.210 121.058 119.800 0.080 0.000 2.020 75 Q HA -0.007 4.334 4.340 0.001 0.000 0.198 75 Q C 2.246 178.058 176.000 -0.314 0.000 0.974 75 Q CA 1.182 56.964 55.803 -0.035 0.000 0.829 75 Q CB -0.452 28.303 28.738 0.029 0.000 0.894 75 Q HN 0.523 nan 8.270 nan 0.000 0.433 76 K N -0.234 119.984 120.400 -0.303 0.000 2.057 76 K HA -0.135 4.186 4.320 0.001 0.000 0.206 76 K C 1.646 177.734 176.600 -0.854 0.000 1.050 76 K CA 1.198 57.132 56.287 -0.589 0.000 0.935 76 K CB -0.013 32.134 32.500 -0.588 0.000 0.715 76 K HN 0.137 nan 8.250 nan 0.000 0.439 77 Y N -1.721 118.254 120.300 -0.541 0.000 2.497 77 Y HA 0.097 4.648 4.550 0.001 0.000 0.265 77 Y C 0.802 176.109 175.900 -0.988 0.000 1.111 77 Y CA 0.228 57.825 58.100 -0.838 0.000 1.288 77 Y CB 0.620 38.451 38.460 -1.048 0.000 1.082 77 Y HN 0.011 nan 8.280 nan 0.000 0.536 78 F N -3.268 116.534 119.950 -0.246 0.000 2.880 78 F HA 0.228 4.756 4.527 0.001 0.000 0.346 78 F C 0.010 175.793 175.800 -0.029 0.000 1.054 78 F CA -0.589 57.346 58.000 -0.107 0.000 1.151 78 F CB -0.179 38.768 39.000 -0.089 0.000 1.066 78 F HN -0.140 nan 8.300 nan 0.000 0.566 79 H N 1.124 120.251 119.070 0.094 0.000 2.506 79 H HA -0.156 4.401 4.556 0.001 0.000 0.323 79 H C -0.463 174.928 175.328 0.105 0.000 1.076 79 H CA 0.435 56.523 56.048 0.068 0.000 1.108 79 H CB -1.516 28.260 29.762 0.024 0.000 1.569 79 H HN 0.239 nan 8.280 nan 0.000 0.399 80 I N 0.048 120.729 120.570 0.185 0.000 2.569 80 I HA 0.224 4.395 4.170 0.001 0.000 0.296 80 I C 0.235 176.431 176.117 0.132 0.000 1.028 80 I CA -0.671 60.717 61.300 0.146 0.000 1.082 80 I CB 1.996 40.052 38.000 0.094 0.000 1.264 80 I HN 0.242 nan 8.210 nan 0.000 0.429 81 S N 7.433 123.212 115.700 0.132 0.000 2.410 81 S HA 0.454 4.924 4.470 0.001 0.000 0.304 81 S C -2.242 172.428 174.600 0.115 0.000 1.095 81 S CA -1.419 56.866 58.200 0.141 0.000 1.089 81 S CB 0.441 63.727 63.200 0.143 0.000 0.968 81 S HN 0.289 nan 8.310 nan 0.000 0.480 82 P HA 0.305 nan 4.420 nan 0.000 0.272 82 P C -0.715 176.486 177.300 -0.165 0.000 1.230 82 P CA -0.348 62.691 63.100 -0.102 0.000 0.788 82 P CB 0.520 32.028 31.700 -0.321 0.000 0.949 83 I N 1.068 121.494 120.570 -0.241 0.000 2.412 83 I HA 0.298 4.469 4.170 0.001 0.000 0.296 83 I C -0.334 175.596 176.117 -0.312 0.000 0.987 83 I CA -0.561 60.642 61.300 -0.162 0.000 1.180 83 I CB 0.954 38.841 38.000 -0.189 0.000 1.340 83 I HN 0.265 nan 8.210 nan 0.000 0.455 84 W N 5.301 126.628 121.300 0.045 0.000 2.429 84 W HA 0.498 5.158 4.660 0.001 0.000 0.314 84 W C -0.435 176.017 176.519 -0.113 0.000 1.062 84 W CA -0.717 56.615 57.345 -0.022 0.000 1.211 84 W CB 1.207 30.653 29.460 -0.023 0.000 1.305 84 W HN 0.060 nan 8.180 nan 0.000 0.476 85 V N 5.012 124.834 119.914 -0.153 0.000 2.585 85 V HA 0.223 4.344 4.120 0.001 0.000 0.296 85 V C 0.214 175.978 176.094 -0.550 0.000 1.035 85 V CA -0.137 61.700 62.300 -0.770 0.000 1.084 85 V CB 0.016 31.469 31.823 -0.617 0.000 0.953 85 V HN 0.630 nan 8.190 nan 0.000 0.483 86 K N 3.507 123.451 120.400 -0.761 0.000 2.579 86 K HA 0.809 5.130 4.320 0.001 0.000 0.284 86 K C -0.981 175.361 176.600 -0.430 0.000 0.990 86 K CA -0.866 55.169 56.287 -0.421 0.000 0.880 86 K CB 1.799 34.187 32.500 -0.187 0.000 1.488 86 K HN 0.594 nan 8.250 nan 0.000 0.425 87 A N 1.672 124.159 122.820 -0.556 0.000 2.444 87 A HA 0.255 4.576 4.320 0.001 0.000 0.273 87 A C -0.597 176.798 177.584 -0.314 0.000 1.136 87 A CA 0.132 51.636 52.037 -0.889 0.000 0.799 87 A CB -0.174 17.945 19.000 -1.469 0.000 1.081 87 A HN 0.577 nan 8.150 nan 0.000 0.509 88 K N 2.331 122.808 120.400 0.129 0.000 2.378 88 K HA 0.280 4.601 4.320 0.001 0.000 0.252 88 K C -0.962 175.883 176.600 0.409 0.000 0.931 88 K CA -0.798 55.650 56.287 0.268 0.000 0.794 88 K CB 0.980 33.682 32.500 0.338 0.000 1.181 88 K HN 0.648 nan 8.250 nan 0.000 0.425 89 N N 1.757 120.619 118.700 0.269 0.000 2.549 89 N HA 0.170 4.911 4.740 0.001 0.000 0.267 89 N C 0.129 175.727 175.510 0.147 0.000 1.182 89 N CA 0.164 53.353 53.050 0.232 0.000 1.019 89 N CB 1.079 39.661 38.487 0.159 0.000 1.380 89 N HN 0.848 nan 8.380 nan 0.000 0.505 90 G N -1.141 107.745 108.800 0.142 0.000 3.894 90 G HA2 -0.005 3.956 3.960 0.001 0.000 0.179 90 G HA3 -0.005 3.956 3.960 0.001 0.000 0.179 90 G C 0.571 175.490 174.900 0.032 0.000 1.083 90 G CA 0.064 45.205 45.100 0.067 0.000 0.841 90 G HN 0.567 nan 8.290 nan 0.000 0.598 91 C N -0.149 119.171 119.300 0.033 0.000 4.811 91 C HA 0.485 4.945 4.460 0.001 0.000 0.521 91 C C -0.078 174.860 174.990 -0.087 0.000 1.226 91 C CA 0.560 59.568 59.018 -0.017 0.000 2.495 91 C CB 0.045 27.784 27.740 -0.002 0.000 3.413 91 C HN 0.070 nan 8.230 nan 0.000 0.465 92 V N 2.764 122.575 119.914 -0.171 0.000 2.483 92 V HA 0.356 4.476 4.120 0.001 0.000 0.295 92 V C -0.252 175.474 176.094 -0.613 0.000 1.035 92 V CA -0.405 61.608 62.300 -0.477 0.000 0.896 92 V CB 1.534 32.812 31.823 -0.907 0.000 0.986 92 V HN 0.329 nan 8.190 nan 0.000 0.447 93 K N 3.790 123.924 120.400 -0.443 0.000 2.312 93 K HA 0.202 4.523 4.320 0.001 0.000 0.287 93 K C -1.173 175.208 176.600 -0.363 0.000 1.062 93 K CA -0.344 55.769 56.287 -0.290 0.000 0.934 93 K CB 0.475 32.908 32.500 -0.112 0.000 1.027 93 K HN 0.665 nan 8.250 nan 0.000 0.478 94 W N 4.798 126.164 121.300 0.110 0.000 2.120 94 W HA 0.193 4.854 4.660 0.001 0.000 0.371 94 W C 0.393 176.993 176.519 0.135 0.000 0.865 94 W CA -0.668 56.774 57.345 0.162 0.000 1.529 94 W CB 0.172 29.702 29.460 0.116 0.000 1.623 94 W HN 0.569 nan 8.180 nan 0.000 0.325 95 N N 3.303 122.144 118.700 0.235 0.000 3.243 95 N HA 0.151 4.891 4.740 0.001 0.000 0.310 95 N C -0.539 175.036 175.510 0.108 0.000 1.313 95 N CA -0.061 53.064 53.050 0.126 0.000 1.204 95 N CB 0.041 38.554 38.487 0.044 0.000 1.483 95 N HN 0.223 nan 8.380 nan 0.000 0.553 96 V N -2.014 118.006 119.914 0.176 0.000 3.141 96 V HA 0.383 4.504 4.120 0.001 0.000 0.312 96 V C 1.045 177.204 176.094 0.109 0.000 1.157 96 V CA -0.968 61.408 62.300 0.127 0.000 1.041 96 V CB 1.724 33.658 31.823 0.185 0.000 1.071 96 V HN 0.021 nan 8.190 nan 0.000 0.441 97 K N 0.408 120.852 120.400 0.073 0.000 2.057 97 K HA -0.024 4.297 4.320 0.001 0.000 0.207 97 K C 0.468 177.099 176.600 0.052 0.000 1.049 97 K CA 2.020 58.339 56.287 0.054 0.000 0.931 97 K CB -0.073 32.449 32.500 0.036 0.000 0.714 97 K HN 0.726 nan 8.250 nan 0.000 0.440 98 N N -0.553 118.178 118.700 0.052 0.000 2.675 98 N HA 0.166 4.906 4.740 0.001 0.000 0.254 98 N C -2.574 172.943 175.510 0.011 0.000 1.224 98 N CA -1.851 51.215 53.050 0.026 0.000 0.777 98 N CB 1.430 39.920 38.487 0.006 0.000 1.256 98 N HN -0.265 nan 8.380 nan 0.000 0.531 99 P HA -0.158 nan 4.420 nan 0.000 0.217 99 P C 1.239 178.418 177.300 -0.203 0.000 1.148 99 P CA 1.320 64.369 63.100 -0.086 0.000 0.828 99 P CB 0.261 31.913 31.700 -0.082 0.000 0.783 100 S N -0.091 115.527 115.700 -0.137 0.000 2.474 100 S HA -0.176 4.295 4.470 0.001 0.000 0.235 100 S C 1.749 176.268 174.600 -0.134 0.000 0.997 100 S CA 1.076 59.188 58.200 -0.148 0.000 0.949 100 S CB -1.051 62.091 63.200 -0.098 0.000 0.766 100 S HN 0.438 nan 8.310 nan 0.000 0.517 101 E N 0.797 120.936 120.200 -0.101 0.000 2.474 101 E HA 0.166 4.517 4.350 0.001 0.000 0.194 101 E C -0.155 176.393 176.600 -0.088 0.000 1.041 101 E CA -0.150 56.203 56.400 -0.078 0.000 0.874 101 E CB -0.064 29.611 29.700 -0.042 0.000 0.914 101 E HN 0.332 nan 8.360 nan 0.000 0.498 102 V N 2.444 122.283 119.914 -0.125 0.000 2.585 102 V HA 0.151 4.272 4.120 0.001 0.000 0.296 102 V C 1.128 177.117 176.094 -0.176 0.000 1.035 102 V CA 0.305 62.523 62.300 -0.136 0.000 1.084 102 V CB 0.813 32.499 31.823 -0.229 0.000 0.953 102 V HN 0.326 nan 8.190 nan 0.000 0.483 103 G N 3.423 112.150 108.800 -0.122 0.000 2.414 103 G HA2 0.314 4.275 3.960 0.001 0.000 0.236 103 G HA3 0.314 4.275 3.960 0.001 0.000 0.236 103 G C 1.059 175.860 174.900 -0.166 0.000 1.293 103 G CA 0.116 45.145 45.100 -0.120 0.000 0.869 103 G HN 1.133 nan 8.290 nan 0.000 0.556 104 A N 1.846 124.572 122.820 -0.158 0.000 1.972 104 A HA -0.104 4.217 4.320 0.001 0.000 0.219 104 A C 2.106 179.593 177.584 -0.162 0.000 1.169 104 A CA 2.086 54.008 52.037 -0.191 0.000 0.635 104 A CB -0.278 18.636 19.000 -0.142 0.000 0.810 104 A HN 0.729 nan 8.150 nan 0.000 0.446 105 D N 0.049 120.382 120.400 -0.112 0.000 2.144 105 D HA -0.197 4.443 4.640 0.001 0.000 0.200 105 D C 1.877 178.131 176.300 -0.076 0.000 0.978 105 D CA 1.369 55.319 54.000 -0.085 0.000 0.833 105 D CB -0.640 40.122 40.800 -0.063 0.000 0.961 105 D HN 0.532 nan 8.370 nan 0.000 0.470 106 R N 0.560 121.006 120.500 -0.090 0.000 2.075 106 R HA -0.007 4.334 4.340 0.001 0.000 0.232 106 R C 2.642 178.880 176.300 -0.104 0.000 1.126 106 R CA 1.002 57.052 56.100 -0.083 0.000 0.963 106 R CB -0.582 29.666 30.300 -0.087 0.000 0.858 106 R HN 0.093 nan 8.270 nan 0.000 0.435 107 V N 1.463 121.270 119.914 -0.179 0.000 2.287 107 V HA -0.297 3.824 4.120 0.001 0.000 0.248 107 V C 2.530 178.634 176.094 0.016 0.000 1.053 107 V CA 2.099 64.318 62.300 -0.136 0.000 1.027 107 V CB -0.837 30.748 31.823 -0.397 0.000 0.646 107 V HN 0.443 nan 8.190 nan 0.000 0.447 108 A N 0.330 123.114 122.820 -0.060 0.000 1.883 108 A HA -0.263 4.058 4.320 0.001 0.000 0.217 108 A C 2.061 179.689 177.584 0.074 0.000 1.186 108 A CA 2.189 54.228 52.037 0.003 0.000 0.624 108 A CB -0.760 18.215 19.000 -0.042 0.000 0.822 108 A HN 0.600 nan 8.150 nan 0.000 0.444 109 N N 0.134 118.862 118.700 0.047 0.000 2.069 109 N HA -0.135 4.606 4.740 0.001 0.000 0.191 109 N C 1.679 177.278 175.510 0.149 0.000 1.031 109 N CA 1.682 54.781 53.050 0.083 0.000 0.852 109 N CB -0.680 37.829 38.487 0.038 0.000 1.018 109 N HN 0.274 nan 8.380 nan 0.000 0.423 110 V N 0.572 120.563 119.914 0.128 0.000 2.358 110 V HA -0.135 3.986 4.120 0.001 0.000 0.246 110 V C 2.413 178.619 176.094 0.186 0.000 1.047 110 V CA 1.016 63.408 62.300 0.152 0.000 1.035 110 V CB -0.448 31.424 31.823 0.081 0.000 0.658 110 V HN 0.062 nan 8.190 nan 0.000 0.452 111 V N 0.389 120.420 119.914 0.194 0.000 2.295 111 V HA -0.273 3.847 4.120 0.001 0.000 0.246 111 V C 2.729 178.906 176.094 0.138 0.000 1.049 111 V CA 2.107 64.515 62.300 0.181 0.000 1.024 111 V CB -1.135 30.848 31.823 0.268 0.000 0.648 111 V HN 0.561 nan 8.190 nan 0.000 0.447 112 A N -0.606 122.329 122.820 0.191 0.000 1.908 112 A HA -0.260 4.061 4.320 0.001 0.000 0.218 112 A C 2.122 179.794 177.584 0.146 0.000 1.181 112 A CA 2.136 54.288 52.037 0.191 0.000 0.627 112 A CB -0.739 18.406 19.000 0.242 0.000 0.818 112 A HN 0.533 nan 8.150 nan 0.000 0.445 113 F N 0.641 120.665 119.950 0.122 0.000 2.102 113 F HA -0.151 4.377 4.527 0.001 0.000 0.298 113 F C 2.247 178.102 175.800 0.092 0.000 1.105 113 F CA 2.017 60.129 58.000 0.186 0.000 1.239 113 F CB -0.247 38.834 39.000 0.136 0.000 0.991 113 F HN 0.027 nan 8.300 nan 0.000 0.474 114 V N 0.696 120.674 119.914 0.107 0.000 2.407 114 V HA -0.266 3.855 4.120 0.001 0.000 0.248 114 V C 2.446 178.441 176.094 -0.166 0.000 1.055 114 V CA 1.790 64.072 62.300 -0.029 0.000 1.049 114 V CB -0.644 31.194 31.823 0.025 0.000 0.662 114 V HN 0.230 nan 8.190 nan 0.000 0.455 115 K N 0.012 120.283 120.400 -0.215 0.000 2.062 115 K HA -0.068 4.253 4.320 0.001 0.000 0.205 115 K C 1.958 178.339 176.600 -0.364 0.000 1.051 115 K CA 1.273 57.354 56.287 -0.343 0.000 0.941 115 K CB -0.097 31.996 32.500 -0.679 0.000 0.719 115 K HN 0.567 nan 8.250 nan 0.000 0.440 116 E N -1.492 118.453 120.200 -0.425 0.000 2.340 116 E HA 0.038 4.389 4.350 0.001 0.000 0.198 116 E C 1.221 177.382 176.600 -0.731 0.000 0.961 116 E CA 0.357 56.410 56.400 -0.578 0.000 0.905 116 E CB 0.367 29.633 29.700 -0.724 0.000 0.884 116 E HN 0.314 nan 8.360 nan 0.000 0.491 117 Y N -0.376 119.658 120.300 -0.445 0.000 2.652 117 Y HA 0.334 4.884 4.550 0.001 0.000 0.275 117 Y C 1.033 176.575 175.900 -0.596 0.000 1.133 117 Y CA 0.069 57.829 58.100 -0.565 0.000 1.246 117 Y CB 1.833 39.809 38.460 -0.807 0.000 1.334 117 Y HN 0.033 nan 8.280 nan 0.000 0.493 118 G N -0.076 108.378 108.800 -0.578 0.000 2.359 118 G HA2 0.058 4.019 3.960 0.001 0.000 0.293 118 G HA3 0.058 4.019 3.960 0.001 0.000 0.293 118 G C -0.688 174.159 174.900 -0.089 0.000 1.300 118 G CA -0.805 44.136 45.100 -0.264 0.000 0.888 118 G HN -0.088 nan 8.290 nan 0.000 0.541 119 K N -0.200 120.240 120.400 0.066 0.000 2.393 119 K HA 0.170 4.491 4.320 0.001 0.000 0.193 119 K C 0.039 176.761 176.600 0.204 0.000 1.026 119 K CA 0.209 56.567 56.287 0.117 0.000 1.064 119 K CB 0.137 32.666 32.500 0.048 0.000 0.833 119 K HN 0.322 nan 8.250 nan 0.000 0.521 120 N N 0.517 119.400 118.700 0.305 0.000 2.410 120 N HA 0.343 5.084 4.740 0.001 0.000 0.287 120 N C -0.733 174.943 175.510 0.276 0.000 1.044 120 N CA -0.213 52.965 53.050 0.214 0.000 0.881 120 N CB 2.263 40.825 38.487 0.124 0.000 1.405 120 N HN 0.127 nan 8.380 nan 0.000 0.490 121 G N 0.746 109.512 108.800 -0.057 0.000 2.466 121 G HA2 0.492 4.452 3.960 0.001 0.000 0.291 121 G HA3 0.492 4.452 3.960 0.001 0.000 0.291 121 G C -1.669 172.972 174.900 -0.433 0.000 1.460 121 G CA -0.622 44.272 45.100 -0.344 0.000 0.791 121 G HN 0.350 nan 8.290 nan 0.000 0.505 122 I N 0.544 120.904 120.570 -0.350 0.000 2.406 122 I HA 0.459 4.630 4.170 0.001 0.000 0.290 122 I C -0.536 175.423 176.117 -0.263 0.000 0.999 122 I CA -0.693 60.455 61.300 -0.254 0.000 1.124 122 I CB 1.983 39.901 38.000 -0.136 0.000 1.289 122 I HN 0.221 nan 8.210 nan 0.000 0.441 123 I N 7.075 127.512 120.570 -0.223 0.000 2.354 123 I HA 0.423 4.593 4.170 0.001 0.000 0.292 123 I C -0.417 175.655 176.117 -0.075 0.000 0.989 123 I CA -0.358 60.846 61.300 -0.159 0.000 1.188 123 I CB 1.433 39.349 38.000 -0.139 0.000 1.342 123 I HN 0.354 nan 8.210 nan 0.000 0.457 124 I N 5.390 125.929 120.570 -0.052 0.000 2.355 124 I HA 0.284 4.455 4.170 0.001 0.000 0.288 124 I C -0.815 175.290 176.117 -0.020 0.000 0.999 124 I CA -0.361 60.923 61.300 -0.028 0.000 1.163 124 I CB 1.501 39.494 38.000 -0.011 0.000 1.316 124 I HN 0.489 nan 8.210 nan 0.000 0.454 125 D N 8.288 128.678 120.400 -0.017 0.000 2.462 125 D HA 0.359 5.000 4.640 0.001 0.000 0.245 125 D C -0.698 175.601 176.300 -0.002 0.000 1.122 125 D CA -0.411 53.581 54.000 -0.014 0.000 0.864 125 D CB 1.177 41.966 40.800 -0.019 0.000 1.098 125 D HN 0.364 nan 8.370 nan 0.000 0.541 126 M N 3.375 122.993 119.600 0.030 0.000 2.261 126 M HA 0.441 4.922 4.480 0.001 0.000 0.349 126 M C 0.646 176.995 176.300 0.081 0.000 1.305 126 M CA -0.328 55.011 55.300 0.064 0.000 1.240 126 M CB 1.370 34.082 32.600 0.186 0.000 1.394 126 M HN 0.408 nan 8.290 nan 0.000 0.438 127 G N 0.745 109.571 108.800 0.043 0.000 3.252 127 G HA2 0.283 4.243 3.960 0.001 0.000 0.181 127 G HA3 0.283 4.243 3.960 0.001 0.000 0.181 127 G C 0.515 175.444 174.900 0.048 0.000 1.187 127 G CA -0.242 44.889 45.100 0.051 0.000 0.886 127 G HN 0.404 nan 8.290 nan 0.000 0.615 128 T N 1.036 115.605 114.554 0.025 0.000 2.624 128 T HA 0.069 4.419 4.350 0.001 0.000 0.268 128 T C 1.233 175.940 174.700 0.013 0.000 1.041 128 T CA 1.793 63.905 62.100 0.020 0.000 1.159 128 T CB -0.407 68.453 68.868 -0.014 0.000 0.863 128 T HN 0.814 nan 8.240 nan 0.000 0.434 129 A N 0.620 123.434 122.820 -0.010 0.000 2.299 129 A HA 0.617 4.937 4.320 0.001 0.000 0.332 129 A C -0.030 177.525 177.584 -0.047 0.000 1.131 129 A CA -0.599 51.419 52.037 -0.032 0.000 0.844 129 A CB 0.948 19.931 19.000 -0.029 0.000 1.251 129 A HN 0.195 nan 8.150 nan 0.000 0.486 130 T N 1.975 116.478 114.554 -0.085 0.000 2.749 130 T HA 0.539 4.889 4.350 0.001 0.000 0.287 130 T C 0.213 174.878 174.700 -0.060 0.000 0.970 130 T CA -0.024 62.020 62.100 -0.092 0.000 0.980 130 T CB 0.541 69.300 68.868 -0.181 0.000 0.924 130 T HN 0.868 nan 8.240 nan 0.000 0.456 131 T N 0.342 114.874 114.554 -0.035 0.000 2.895 131 T HA 0.725 5.076 4.350 0.001 0.000 0.283 131 T C -0.308 174.384 174.700 -0.014 0.000 1.014 131 T CA -0.778 61.313 62.100 -0.016 0.000 1.037 131 T CB 1.207 70.076 68.868 0.001 0.000 1.006 131 T HN 0.250 nan 8.240 nan 0.000 0.468 132 V N 2.538 122.449 119.914 -0.006 0.000 2.448 132 V HA 0.505 4.625 4.120 0.001 0.000 0.295 132 V C -0.860 175.243 176.094 0.014 0.000 1.025 132 V CA -0.771 61.521 62.300 -0.013 0.000 0.859 132 V CB 1.665 33.474 31.823 -0.025 0.000 0.988 132 V HN 0.959 nan 8.190 nan 0.000 0.431 133 D N 3.665 124.074 120.400 0.014 0.000 2.629 133 D HA 0.491 5.131 4.640 0.001 0.000 0.250 133 D C -1.025 175.258 176.300 -0.027 0.000 1.126 133 D CA -0.356 53.708 54.000 0.106 0.000 0.852 133 D CB 2.872 43.808 40.800 0.225 0.000 1.335 133 D HN 0.370 nan 8.370 nan 0.000 0.518 134 L N 2.704 123.857 121.223 -0.118 0.000 2.296 134 L HA 0.486 4.826 4.340 0.001 0.000 0.286 134 L C -1.334 175.410 176.870 -0.211 0.000 1.023 134 L CA -0.551 54.145 54.840 -0.240 0.000 0.812 134 L CB 1.628 43.470 42.059 -0.362 0.000 1.223 134 L HN 0.112 nan 8.230 nan 0.000 0.421 135 V N 5.846 125.643 119.914 -0.195 0.000 2.444 135 V HA 0.609 4.730 4.120 0.001 0.000 0.294 135 V C -0.651 175.370 176.094 -0.121 0.000 1.022 135 V CA -0.637 61.599 62.300 -0.106 0.000 0.850 135 V CB 1.790 33.593 31.823 -0.034 0.000 0.992 135 V HN 0.518 nan 8.190 nan 0.000 0.426 136 V N 4.748 124.595 119.914 -0.112 0.000 2.525 136 V HA 0.489 4.610 4.120 0.001 0.000 0.299 136 V C 0.306 176.393 176.094 -0.011 0.000 1.034 136 V CA -0.814 61.446 62.300 -0.068 0.000 0.863 136 V CB 1.695 33.449 31.823 -0.115 0.000 0.999 136 V HN 0.970 nan 8.190 nan 0.000 0.423 137 N N 3.913 122.626 118.700 0.021 0.000 2.721 137 N HA -0.227 4.513 4.740 0.001 0.000 0.249 137 N C 1.191 176.701 175.510 0.000 0.000 1.072 137 N CA 1.459 54.521 53.050 0.020 0.000 0.710 137 N CB -0.852 37.648 38.487 0.022 0.000 0.993 137 N HN 1.592 nan 8.380 nan 0.000 0.547 138 G N -1.408 107.393 108.800 0.003 0.000 2.162 138 G HA2 -0.308 3.653 3.960 0.001 0.000 0.260 138 G HA3 -0.308 3.653 3.960 0.001 0.000 0.260 138 G C -0.022 174.824 174.900 -0.090 0.000 0.976 138 G CA 0.687 45.768 45.100 -0.031 0.000 0.655 138 G HN 0.865 nan 8.290 nan 0.000 0.533 139 S N -0.393 115.263 115.700 -0.075 0.000 2.437 139 S HA 0.587 5.057 4.470 0.001 0.000 0.305 139 S C -0.161 174.392 174.600 -0.079 0.000 1.109 139 S CA -0.703 57.438 58.200 -0.099 0.000 1.099 139 S CB 0.680 63.847 63.200 -0.056 0.000 1.004 139 S HN 0.829 nan 8.310 nan 0.000 0.475 140 Y N 4.284 124.432 120.300 -0.254 0.000 2.436 140 Y HA 0.299 4.850 4.550 0.001 0.000 0.336 140 Y C 1.050 176.923 175.900 -0.045 0.000 1.049 140 Y CA -0.016 57.995 58.100 -0.147 0.000 1.294 140 Y CB 0.709 39.102 38.460 -0.110 0.000 1.179 140 Y HN 0.720 nan 8.280 nan 0.000 0.520 141 E N 4.075 123.933 120.200 -0.570 0.000 2.476 141 E HA 0.275 4.625 4.350 0.001 0.000 0.199 141 E C 0.963 177.240 176.600 -0.539 0.000 1.021 141 E CA 0.696 56.840 56.400 -0.428 0.000 0.907 141 E CB 0.413 29.904 29.700 -0.348 0.000 0.974 141 E HN 0.993 nan 8.360 nan 0.000 0.489 142 G N -0.476 107.674 108.800 -1.083 0.000 2.342 142 G HA2 0.212 4.173 3.960 0.001 0.000 0.220 142 G HA3 0.212 4.173 3.960 0.001 0.000 0.220 142 G C 0.138 174.801 174.900 -0.395 0.000 1.243 142 G CA -0.189 44.525 45.100 -0.643 0.000 1.083 142 G HN 0.528 nan 8.290 nan 0.000 0.500 143 G N -1.751 106.963 108.800 -0.142 0.000 2.441 143 G HA2 0.843 4.803 3.960 0.001 0.000 0.225 143 G HA3 0.843 4.803 3.960 0.001 0.000 0.225 143 G C -0.629 174.259 174.900 -0.021 0.000 1.200 143 G CA 1.306 46.369 45.100 -0.062 0.000 0.947 143 G HN 2.568 nan 8.290 nan 0.000 0.484 144 A N -0.936 121.881 122.820 -0.004 0.000 2.556 144 A HA 0.857 5.178 4.320 0.001 0.000 0.294 144 A C -1.411 176.171 177.584 -0.004 0.000 1.091 144 A CA -0.532 51.502 52.037 -0.006 0.000 0.704 144 A CB 1.395 20.387 19.000 -0.014 0.000 1.300 144 A HN 0.961 nan 8.150 nan 0.000 0.406 145 I N 1.159 121.723 120.570 -0.010 0.000 2.466 145 I HA 0.462 4.633 4.170 0.001 0.000 0.289 145 I C -1.357 174.742 176.117 -0.030 0.000 1.026 145 I CA -0.512 60.777 61.300 -0.018 0.000 1.078 145 I CB 1.859 39.852 38.000 -0.011 0.000 1.249 145 I HN 0.465 nan 8.210 nan 0.000 0.429 146 L N 7.560 128.753 121.223 -0.050 0.000 2.341 146 L HA 0.638 4.978 4.340 0.001 0.000 0.267 146 L C -2.456 174.368 176.870 -0.078 0.000 1.009 146 L CA -1.734 53.066 54.840 -0.067 0.000 0.819 146 L CB 1.235 43.234 42.059 -0.099 0.000 1.323 146 L HN 0.278 nan 8.230 nan 0.000 0.425 147 P HA 0.154 nan 4.420 nan 0.000 0.268 147 P C -0.022 177.204 177.300 -0.123 0.000 1.205 147 P CA -0.161 62.900 63.100 -0.065 0.000 0.771 147 P CB 0.483 32.157 31.700 -0.043 0.000 0.858 148 G N 1.233 109.981 108.800 -0.087 0.000 2.651 148 G HA2 0.108 4.069 3.960 0.001 0.000 0.260 148 G HA3 0.108 4.069 3.960 0.001 0.000 0.260 148 G C 0.387 175.241 174.900 -0.077 0.000 1.216 148 G CA -0.464 44.561 45.100 -0.124 0.000 0.913 148 G HN 0.347 nan 8.290 nan 0.000 0.535 149 F N -0.742 119.254 119.950 0.076 0.000 2.102 149 F HA -0.011 4.517 4.527 0.001 0.000 0.298 149 F C 2.200 178.061 175.800 0.102 0.000 1.105 149 F CA 1.421 59.466 58.000 0.076 0.000 1.239 149 F CB -0.359 38.687 39.000 0.078 0.000 0.991 149 F HN 0.429 nan 8.300 nan 0.000 0.474 150 F N 0.496 120.583 119.950 0.228 0.000 2.134 150 F HA -0.239 4.288 4.527 0.001 0.000 0.299 150 F C 2.522 178.402 175.800 0.132 0.000 1.097 150 F CA 1.494 59.582 58.000 0.147 0.000 1.264 150 F CB -0.480 38.577 39.000 0.095 0.000 1.001 150 F HN -0.056 nan 8.300 nan 0.000 0.479 151 M N -0.336 119.334 119.600 0.118 0.000 2.106 151 M HA -0.306 4.175 4.480 0.001 0.000 0.259 151 M C 2.093 178.384 176.300 -0.015 0.000 1.068 151 M CA 2.015 57.335 55.300 0.034 0.000 1.100 151 M CB -0.199 32.434 32.600 0.054 0.000 1.351 151 M HN 0.286 nan 8.290 nan 0.000 0.404 152 M N -0.333 119.263 119.600 -0.006 0.000 2.077 152 M HA -0.166 4.315 4.480 0.001 0.000 0.261 152 M C 2.166 178.449 176.300 -0.028 0.000 1.070 152 M CA 1.991 57.288 55.300 -0.004 0.000 1.125 152 M CB -0.661 31.953 32.600 0.023 0.000 1.339 152 M HN 0.458 nan 8.290 nan 0.000 0.409 153 V N -2.348 117.529 119.914 -0.062 0.000 2.427 153 V HA -0.257 3.863 4.120 0.001 0.000 0.248 153 V C 2.094 178.109 176.094 -0.131 0.000 1.051 153 V CA 2.386 64.636 62.300 -0.083 0.000 1.048 153 V CB -1.524 30.256 31.823 -0.072 0.000 0.666 153 V HN 0.497 nan 8.190 nan 0.000 0.456 154 H N 2.270 121.090 119.070 -0.416 0.000 2.387 154 H HA -0.124 4.432 4.556 0.001 0.000 0.299 154 H C 2.413 177.710 175.328 -0.052 0.000 1.090 154 H CA 2.139 58.014 56.048 -0.290 0.000 1.332 154 H CB -0.228 29.221 29.762 -0.522 0.000 1.386 154 H HN 0.675 nan 8.280 nan 0.000 0.516 155 S N -0.264 115.400 115.700 -0.061 0.000 2.402 155 S HA -0.111 4.360 4.470 0.001 0.000 0.229 155 S C 2.196 176.743 174.600 -0.088 0.000 1.021 155 S CA 1.121 59.278 58.200 -0.072 0.000 0.974 155 S CB -0.558 62.638 63.200 -0.007 0.000 0.800 155 S HN 0.453 nan 8.310 nan 0.000 0.484 156 L N -0.235 120.962 121.223 -0.043 0.000 2.056 156 L HA 0.049 4.390 4.340 0.001 0.000 0.207 156 L C 2.512 179.387 176.870 0.007 0.000 1.078 156 L CA 1.528 56.360 54.840 -0.013 0.000 0.749 156 L CB -0.596 41.474 42.059 0.017 0.000 0.901 156 L HN 0.323 nan 8.230 nan 0.000 0.433 157 F N 0.756 120.610 119.950 -0.160 0.000 2.075 157 F HA -0.167 4.360 4.527 0.001 0.000 0.297 157 F C 2.651 178.341 175.800 -0.183 0.000 1.113 157 F CA 1.497 59.403 58.000 -0.157 0.000 1.218 157 F CB -0.278 38.616 39.000 -0.177 0.000 0.984 157 F HN -0.134 nan 8.300 nan 0.000 0.472 158 R N 0.312 120.491 120.500 -0.534 0.000 2.148 158 R HA 0.046 4.386 4.340 0.001 0.000 0.223 158 R C 2.223 178.314 176.300 -0.348 0.000 1.088 158 R CA 1.025 56.762 56.100 -0.606 0.000 0.985 158 R CB -1.509 28.468 30.300 -0.538 0.000 0.880 158 R HN 0.464 nan 8.270 nan 0.000 0.451 159 G N 0.270 108.932 108.800 -0.230 0.000 3.088 159 G HA2 -0.021 3.940 3.960 0.001 0.000 0.217 159 G HA3 -0.021 3.940 3.960 0.001 0.000 0.217 159 G C 0.270 175.104 174.900 -0.110 0.000 1.159 159 G CA 0.454 45.470 45.100 -0.140 0.000 0.760 159 G HN 0.364 nan 8.290 nan 0.000 0.550 160 T N -4.503 109.977 114.554 -0.124 0.000 2.883 160 T HA 0.666 5.017 4.350 0.001 0.000 0.296 160 T C 1.075 175.720 174.700 -0.092 0.000 1.117 160 T CA 0.198 62.250 62.100 -0.080 0.000 1.006 160 T CB 1.863 70.707 68.868 -0.038 0.000 1.191 160 T HN 0.100 nan 8.240 nan 0.000 0.508 161 A N 0.952 123.737 122.820 -0.057 0.000 1.898 161 A HA 0.170 4.491 4.320 0.001 0.000 0.214 161 A C 2.054 179.627 177.584 -0.018 0.000 1.183 161 A CA 0.811 52.819 52.037 -0.048 0.000 0.622 161 A CB -0.536 18.445 19.000 -0.032 0.000 0.824 161 A HN 0.850 nan 8.150 nan 0.000 0.444 162 K N -0.772 119.628 120.400 0.000 0.000 2.356 162 K HA 0.305 4.626 4.320 0.001 0.000 0.195 162 K C -0.280 176.351 176.600 0.052 0.000 1.037 162 K CA -0.119 56.182 56.287 0.023 0.000 1.014 162 K CB 0.102 32.611 32.500 0.015 0.000 0.815 162 K HN 0.354 nan 8.250 nan 0.000 0.507 163 L N 3.645 124.906 121.223 0.063 0.000 2.326 163 L HA 0.258 4.598 4.340 0.001 0.000 0.278 163 L C -2.083 174.910 176.870 0.205 0.000 1.092 163 L CA -2.120 52.778 54.840 0.097 0.000 0.810 163 L CB 0.356 42.460 42.059 0.076 0.000 1.153 163 L HN -0.070 nan 8.230 nan 0.000 0.439 164 P HA 0.146 nan 4.420 nan 0.000 0.278 164 P C -0.895 176.386 177.300 -0.032 0.000 1.266 164 P CA -0.758 62.394 63.100 0.087 0.000 0.807 164 P CB 1.242 32.944 31.700 0.003 0.000 1.094 165 L N 1.472 122.434 121.223 -0.435 0.000 2.315 165 L HA 0.208 4.549 4.340 0.001 0.000 0.283 165 L C -0.592 176.171 176.870 -0.178 0.000 1.089 165 L CA -0.166 54.415 54.840 -0.431 0.000 0.833 165 L CB 0.004 41.578 42.059 -0.808 0.000 1.170 165 L HN 0.026 nan 8.230 nan 0.000 0.442 166 V N 4.382 124.253 119.914 -0.072 0.000 2.532 166 V HA 0.340 4.461 4.120 0.001 0.000 0.295 166 V C 0.133 176.244 176.094 0.028 0.000 1.041 166 V CA -0.864 61.428 62.300 -0.012 0.000 0.926 166 V CB 1.602 33.434 31.823 0.015 0.000 0.992 166 V HN 0.728 nan 8.190 nan 0.000 0.457 167 E N 2.659 122.881 120.200 0.037 0.000 2.384 167 E HA 0.175 4.526 4.350 0.001 0.000 0.266 167 E C -0.601 176.031 176.600 0.054 0.000 1.012 167 E CA -0.016 56.420 56.400 0.060 0.000 0.901 167 E CB 1.172 30.893 29.700 0.036 0.000 0.967 167 E HN 0.427 nan 8.360 nan 0.000 0.435 168 V N 6.077 126.033 119.914 0.069 0.000 2.397 168 V HA 0.149 4.270 4.120 0.001 0.000 0.262 168 V C 0.227 176.287 176.094 -0.058 0.000 1.047 168 V CA 0.367 62.675 62.300 0.014 0.000 1.003 168 V CB -0.218 31.622 31.823 0.028 0.000 1.037 168 V HN 0.561 nan 8.190 nan 0.000 0.480 169 K N 7.038 127.399 120.400 -0.066 0.000 2.550 169 K HA 0.494 4.815 4.320 0.001 0.000 0.252 169 K C -3.035 173.506 176.600 -0.098 0.000 0.943 169 K CA -1.785 54.455 56.287 -0.078 0.000 0.806 169 K CB 2.845 35.330 32.500 -0.025 0.000 1.289 169 K HN 0.262 nan 8.250 nan 0.000 0.435 170 P HA 0.035 nan 4.420 nan 0.000 0.269 170 P C -1.169 176.009 177.300 -0.204 0.000 1.209 170 P CA -0.240 62.754 63.100 -0.177 0.000 0.776 170 P CB 0.848 32.438 31.700 -0.184 0.000 0.876 171 A N 2.274 124.887 122.820 -0.345 0.000 2.331 171 A HA 0.350 4.670 4.320 0.001 0.000 0.283 171 A C 0.267 177.408 177.584 -0.738 0.000 1.142 171 A CA -0.332 51.217 52.037 -0.813 0.000 0.812 171 A CB -0.039 18.265 19.000 -1.162 0.000 1.074 171 A HN 0.608 nan 8.150 nan 0.000 0.497 172 D N 0.799 120.775 120.400 -0.707 0.000 2.894 172 D HA 0.385 5.026 4.640 0.001 0.000 0.273 172 D C -0.669 175.549 176.300 -0.135 0.000 1.328 172 D CA -0.164 53.660 54.000 -0.294 0.000 0.845 172 D CB -0.702 40.054 40.800 -0.073 0.000 1.072 172 D HN 0.273 nan 8.370 nan 0.000 0.484 173 F N -2.434 117.525 119.950 0.016 0.000 2.631 173 F HA 0.433 4.961 4.527 0.001 0.000 0.308 173 F C 0.839 176.661 175.800 0.037 0.000 1.097 173 F CA -1.525 56.488 58.000 0.022 0.000 0.952 173 F CB 0.855 39.865 39.000 0.017 0.000 1.307 173 F HN -0.244 nan 8.300 nan 0.000 0.450 174 V N -0.627 119.433 119.914 0.243 0.000 3.052 174 V HA 0.298 4.418 4.120 0.001 0.000 0.254 174 V C 0.218 176.441 176.094 0.214 0.000 1.100 174 V CA 0.860 63.262 62.300 0.169 0.000 1.112 174 V CB -0.285 31.603 31.823 0.108 0.000 0.738 174 V HN 0.950 nan 8.190 nan 0.000 0.469 175 V N -2.099 117.980 119.914 0.276 0.000 2.841 175 V HA 0.960 5.080 4.120 0.001 0.000 0.310 175 V C 0.245 176.459 176.094 0.201 0.000 1.090 175 V CA -0.207 62.227 62.300 0.223 0.000 0.930 175 V CB 0.897 32.781 31.823 0.102 0.000 1.014 175 V HN 0.362 nan 8.190 nan 0.000 0.425 176 G N 2.098 110.984 108.800 0.145 0.000 2.467 176 G HA2 0.487 4.448 3.960 0.001 0.000 0.257 176 G HA3 0.487 4.448 3.960 0.001 0.000 0.257 176 G C 0.292 175.090 174.900 -0.171 0.000 1.227 176 G CA -0.547 44.466 45.100 -0.145 0.000 0.835 176 G HN 0.774 nan 8.290 nan 0.000 0.556 177 K N 0.398 120.623 120.400 -0.291 0.000 2.358 177 K HA 0.158 4.478 4.320 0.001 0.000 0.200 177 K C -0.138 176.385 176.600 -0.128 0.000 1.030 177 K CA 0.161 56.341 56.287 -0.178 0.000 1.097 177 K CB 0.836 33.220 32.500 -0.193 0.000 0.862 177 K HN 0.817 nan 8.250 nan 0.000 0.534 178 D N -2.614 117.710 120.400 -0.127 0.000 2.643 178 D HA 0.124 4.764 4.640 0.001 0.000 0.283 178 D C 0.681 176.957 176.300 -0.040 0.000 1.242 178 D CA -0.560 53.397 54.000 -0.071 0.000 0.863 178 D CB 0.355 41.114 40.800 -0.067 0.000 1.382 178 D HN -0.286 nan 8.370 nan 0.000 0.444 179 T N -0.157 114.388 114.554 -0.015 0.000 2.708 179 T HA -0.111 4.239 4.350 0.001 0.000 0.266 179 T C 1.139 175.852 174.700 0.021 0.000 1.037 179 T CA 1.948 64.052 62.100 0.007 0.000 1.146 179 T CB -0.270 68.605 68.868 0.012 0.000 0.865 179 T HN 0.467 nan 8.240 nan 0.000 0.435 180 E N 1.398 121.607 120.200 0.015 0.000 2.058 180 E HA -0.114 4.237 4.350 0.001 0.000 0.194 180 E C 2.251 178.894 176.600 0.071 0.000 0.997 180 E CA 1.148 57.568 56.400 0.033 0.000 0.801 180 E CB -0.285 29.428 29.700 0.020 0.000 0.746 180 E HN 0.590 nan 8.360 nan 0.000 0.450 181 E N 0.207 120.433 120.200 0.044 0.000 2.110 181 E HA -0.159 4.192 4.350 0.001 0.000 0.193 181 E C 1.825 178.560 176.600 0.226 0.000 0.988 181 E CA 0.966 57.440 56.400 0.122 0.000 0.804 181 E CB -0.163 29.351 29.700 -0.310 0.000 0.745 181 E HN 0.207 nan 8.360 nan 0.000 0.458 182 N N 0.763 119.528 118.700 0.107 0.000 2.069 182 N HA -0.141 4.600 4.740 0.001 0.000 0.191 182 N C 1.776 177.362 175.510 0.128 0.000 1.031 182 N CA 1.042 54.164 53.050 0.120 0.000 0.852 182 N CB -0.088 38.438 38.487 0.063 0.000 1.018 182 N HN 0.120 nan 8.380 nan 0.000 0.423 183 I N 0.327 120.958 120.570 0.102 0.000 2.252 183 I HA -0.204 3.966 4.170 0.001 0.000 0.245 183 I C 2.142 178.320 176.117 0.103 0.000 1.102 183 I CA 0.887 62.240 61.300 0.089 0.000 1.385 183 I CB -0.122 37.916 38.000 0.065 0.000 1.064 183 I HN 0.100 nan 8.210 nan 0.000 0.414 184 R N 0.253 120.827 120.500 0.124 0.000 2.083 184 R HA -0.210 4.131 4.340 0.001 0.000 0.237 184 R C 2.278 178.622 176.300 0.075 0.000 1.137 184 R CA 1.436 57.596 56.100 0.101 0.000 0.951 184 R CB -0.576 29.803 30.300 0.131 0.000 0.851 184 R HN 0.221 nan 8.270 nan 0.000 0.434 185 L N 0.369 121.667 121.223 0.125 0.000 2.017 185 L HA -0.032 4.309 4.340 0.001 0.000 0.208 185 L C 2.126 179.057 176.870 0.102 0.000 1.073 185 L CA 2.239 57.129 54.840 0.082 0.000 0.745 185 L CB -1.034 41.143 42.059 0.197 0.000 0.894 185 L HN 0.196 nan 8.230 nan 0.000 0.432 186 G N -1.259 107.611 108.800 0.116 0.000 2.421 186 G HA2 -0.167 3.793 3.960 0.001 0.000 0.216 186 G HA3 -0.167 3.793 3.960 0.001 0.000 0.216 186 G C 1.445 176.410 174.900 0.107 0.000 1.171 186 G CA 1.113 46.278 45.100 0.108 0.000 0.775 186 G HN 0.334 nan 8.290 nan 0.000 0.543 187 V N -0.052 119.928 119.914 0.110 0.000 2.331 187 V HA -0.050 4.070 4.120 0.001 0.000 0.242 187 V C 2.886 179.115 176.094 0.224 0.000 1.034 187 V CA 1.249 63.633 62.300 0.141 0.000 1.027 187 V CB 0.128 32.036 31.823 0.142 0.000 0.667 187 V HN 0.232 nan 8.190 nan 0.000 0.457 188 V N 0.477 120.499 119.914 0.181 0.000 2.283 188 V HA -0.150 3.970 4.120 0.001 0.000 0.239 188 V C 2.108 178.264 176.094 0.104 0.000 1.035 188 V CA 2.040 64.447 62.300 0.178 0.000 1.018 188 V CB -0.923 30.860 31.823 -0.065 0.000 0.658 188 V HN 0.527 nan 8.190 nan 0.000 0.459 189 N N 0.882 119.559 118.700 -0.038 0.000 2.104 189 N HA -0.155 4.586 4.740 0.001 0.000 0.190 189 N C 1.903 177.326 175.510 -0.144 0.000 1.024 189 N CA 1.562 54.497 53.050 -0.192 0.000 0.853 189 N CB -0.362 38.001 38.487 -0.207 0.000 1.008 189 N HN 0.550 nan 8.380 nan 0.000 0.424 190 G N 0.785 109.637 108.800 0.087 0.000 2.440 190 G HA2 -0.216 3.745 3.960 0.001 0.000 0.218 190 G HA3 -0.216 3.745 3.960 0.001 0.000 0.218 190 G C 1.721 176.707 174.900 0.143 0.000 1.154 190 G CA 0.746 45.969 45.100 0.204 0.000 0.767 190 G HN 0.224 nan 8.290 nan 0.000 0.552 191 S N -0.171 115.592 115.700 0.104 0.000 2.383 191 S HA -0.074 4.396 4.470 0.001 0.000 0.227 191 S C 2.493 177.117 174.600 0.041 0.000 1.026 191 S CA 0.982 59.201 58.200 0.032 0.000 0.981 191 S CB -0.132 63.001 63.200 -0.113 0.000 0.818 191 S HN 0.189 nan 8.310 nan 0.000 0.472 192 V N 0.676 120.624 119.914 0.057 0.000 2.343 192 V HA -0.175 3.945 4.120 0.001 0.000 0.247 192 V C 1.947 178.039 176.094 -0.002 0.000 1.051 192 V CA 1.572 63.869 62.300 -0.005 0.000 1.036 192 V CB -0.825 30.937 31.823 -0.101 0.000 0.654 192 V HN 0.453 nan 8.190 nan 0.000 0.451 193 Y N 0.725 121.049 120.300 0.040 0.000 2.224 193 Y HA -0.154 4.396 4.550 0.001 0.000 0.289 193 Y C 2.518 178.427 175.900 0.014 0.000 1.146 193 Y CA 0.930 59.044 58.100 0.023 0.000 1.182 193 Y CB -1.220 37.251 38.460 0.018 0.000 0.983 193 Y HN 0.196 nan 8.280 nan 0.000 0.524 194 A N 0.094 123.016 122.820 0.170 0.000 1.877 194 A HA -0.167 4.154 4.320 0.001 0.000 0.216 194 A C 2.319 179.936 177.584 0.055 0.000 1.186 194 A CA 1.713 53.800 52.037 0.084 0.000 0.620 194 A CB -1.140 17.884 19.000 0.040 0.000 0.822 194 A HN 0.454 nan 8.150 nan 0.000 0.443 195 L N -0.756 120.492 121.223 0.042 0.000 2.046 195 L HA -0.217 4.124 4.340 0.001 0.000 0.208 195 L C 2.609 179.505 176.870 0.043 0.000 1.077 195 L CA 1.717 56.573 54.840 0.026 0.000 0.747 195 L CB -0.644 41.424 42.059 0.015 0.000 0.896 195 L HN 0.471 nan 8.230 nan 0.000 0.432 196 E N -0.070 120.173 120.200 0.071 0.000 2.118 196 E HA -0.185 4.165 4.350 0.001 0.000 0.195 196 E C 2.201 178.842 176.600 0.068 0.000 0.992 196 E CA 1.063 57.511 56.400 0.079 0.000 0.804 196 E CB -0.277 29.498 29.700 0.124 0.000 0.741 196 E HN 0.587 nan 8.360 nan 0.000 0.458 197 G N 1.062 109.905 108.800 0.070 0.000 2.394 197 G HA2 -0.192 3.768 3.960 0.001 0.000 0.215 197 G HA3 -0.192 3.768 3.960 0.001 0.000 0.215 197 G C 1.594 176.514 174.900 0.033 0.000 1.165 197 G CA 0.325 45.453 45.100 0.047 0.000 0.784 197 G HN 0.092 nan 8.290 nan 0.000 0.535 198 I N 0.517 121.105 120.570 0.029 0.000 2.179 198 I HA -0.143 4.027 4.170 0.001 0.000 0.242 198 I C 2.661 178.790 176.117 0.019 0.000 1.088 198 I CA 0.876 62.187 61.300 0.018 0.000 1.357 198 I CB -0.184 37.820 38.000 0.007 0.000 1.051 198 I HN 0.128 nan 8.210 nan 0.000 0.409 199 I N 0.607 121.188 120.570 0.020 0.000 2.163 199 I HA -0.244 3.927 4.170 0.001 0.000 0.243 199 I C 2.651 178.786 176.117 0.030 0.000 1.085 199 I CA 1.735 63.045 61.300 0.018 0.000 1.347 199 I CB -0.861 37.151 38.000 0.020 0.000 1.044 199 I HN 0.281 nan 8.210 nan 0.000 0.408 200 G N 0.411 109.231 108.800 0.034 0.000 2.418 200 G HA2 -0.313 3.648 3.960 0.001 0.000 0.217 200 G HA3 -0.313 3.648 3.960 0.001 0.000 0.217 200 G C 1.735 176.657 174.900 0.036 0.000 1.158 200 G CA 0.836 45.957 45.100 0.035 0.000 0.771 200 G HN 0.200 nan 8.290 nan 0.000 0.545 201 R N 0.458 120.979 120.500 0.035 0.000 2.090 201 R HA 0.160 4.501 4.340 0.001 0.000 0.228 201 R C 2.456 178.794 176.300 0.063 0.000 1.110 201 R CA 0.854 56.976 56.100 0.036 0.000 0.973 201 R CB -0.604 29.713 30.300 0.028 0.000 0.869 201 R HN 0.438 nan 8.270 nan 0.000 0.440 202 I N 0.528 121.145 120.570 0.078 0.000 2.179 202 I HA -0.308 3.863 4.170 0.001 0.000 0.242 202 I C 2.001 178.227 176.117 0.181 0.000 1.088 202 I CA 1.621 63.010 61.300 0.147 0.000 1.357 202 I CB -0.211 37.825 38.000 0.061 0.000 1.051 202 I HN 0.172 nan 8.210 nan 0.000 0.409 203 K N 0.428 120.888 120.400 0.100 0.000 2.211 203 K HA -0.174 4.146 4.320 0.001 0.000 0.203 203 K C 1.913 178.554 176.600 0.069 0.000 1.050 203 K CA 1.132 57.472 56.287 0.088 0.000 0.945 203 K CB -0.120 32.412 32.500 0.054 0.000 0.732 203 K HN 0.389 nan 8.250 nan 0.000 0.451 204 E N 0.298 120.527 120.200 0.048 0.000 2.153 204 E HA -0.149 4.201 4.350 0.001 0.000 0.194 204 E C 1.838 178.429 176.600 -0.015 0.000 0.988 204 E CA 1.042 57.451 56.400 0.015 0.000 0.811 204 E CB 0.188 29.892 29.700 0.008 0.000 0.746 204 E HN 0.068 nan 8.360 nan 0.000 0.466 205 V N -0.586 119.314 119.914 -0.023 0.000 2.575 205 V HA -0.124 3.997 4.120 0.001 0.000 0.242 205 V C 1.145 177.083 176.094 -0.260 0.000 1.045 205 V CA 1.215 63.405 62.300 -0.182 0.000 1.065 205 V CB -0.162 31.490 31.823 -0.286 0.000 0.717 205 V HN 0.239 nan 8.190 nan 0.000 0.467 206 Y N 0.438 120.730 120.300 -0.013 0.000 2.458 206 Y HA 0.552 5.103 4.550 0.001 0.000 0.256 206 Y C 1.343 177.240 175.900 -0.005 0.000 1.159 206 Y CA 0.422 58.515 58.100 -0.012 0.000 1.261 206 Y CB 0.431 38.880 38.460 -0.019 0.000 1.119 206 Y HN 0.340 nan 8.280 nan 0.000 0.524 207 G N 0.672 109.540 108.800 0.112 0.000 2.795 207 G HA2 -0.253 3.708 3.960 0.001 0.000 0.664 207 G HA3 -0.253 3.708 3.960 0.001 0.000 0.664 207 G C -1.065 173.880 174.900 0.075 0.000 1.381 207 G CA -0.669 44.475 45.100 0.074 0.000 0.853 207 G HN 0.130 nan 8.290 nan 0.000 0.545 208 D N -0.495 119.936 120.400 0.053 0.000 2.472 208 D HA 0.480 5.120 4.640 0.001 0.000 0.237 208 D C 0.545 176.875 176.300 0.049 0.000 1.141 208 D CA 0.602 54.629 54.000 0.045 0.000 0.875 208 D CB 0.372 41.193 40.800 0.036 0.000 1.192 208 D HN 0.593 nan 8.370 nan 0.000 0.450 209 L N 4.007 125.254 121.223 0.041 0.000 2.434 209 L HA 0.427 4.768 4.340 0.001 0.000 0.260 209 L C -2.276 174.616 176.870 0.037 0.000 0.983 209 L CA -1.919 52.944 54.840 0.037 0.000 0.820 209 L CB 2.612 44.673 42.059 0.004 0.000 1.361 209 L HN 0.316 nan 8.230 nan 0.000 0.410 210 P HA 0.163 nan 4.420 nan 0.000 0.275 210 P C -0.929 176.389 177.300 0.030 0.000 1.227 210 P CA -0.239 62.905 63.100 0.073 0.000 0.781 210 P CB 1.373 33.159 31.700 0.144 0.000 0.906 211 V N 3.877 123.812 119.914 0.035 0.000 2.398 211 V HA 0.267 4.387 4.120 0.001 0.000 0.286 211 V C 0.373 176.498 176.094 0.051 0.000 1.026 211 V CA -0.736 61.575 62.300 0.017 0.000 0.868 211 V CB 1.957 33.812 31.823 0.052 0.000 0.982 211 V HN 0.382 nan 8.190 nan 0.000 0.443 212 V N 7.039 126.945 119.914 -0.014 0.000 2.483 212 V HA 0.662 4.783 4.120 0.001 0.000 0.295 212 V C -0.820 175.266 176.094 -0.014 0.000 1.035 212 V CA -0.569 61.726 62.300 -0.008 0.000 0.896 212 V CB 1.698 33.495 31.823 -0.043 0.000 0.986 212 V HN 0.726 nan 8.190 nan 0.000 0.447 213 L N 6.281 127.503 121.223 -0.002 0.000 2.329 213 L HA 0.883 5.224 4.340 0.001 0.000 0.279 213 L C -0.126 176.672 176.870 -0.121 0.000 1.014 213 L CA 0.804 55.631 54.840 -0.023 0.000 0.814 213 L CB 1.873 43.914 42.059 -0.031 0.000 1.257 213 L HN 0.920 nan 8.230 nan 0.000 0.424 214 T N 2.408 116.898 114.554 -0.107 0.000 2.731 214 T HA 0.831 5.182 4.350 0.001 0.000 0.300 214 T C -0.798 173.855 174.700 -0.077 0.000 1.283 214 T CA -0.035 61.951 62.100 -0.190 0.000 1.005 214 T CB 1.106 69.876 68.868 -0.162 0.000 1.420 214 T HN 1.464 nan 8.240 nan 0.000 0.503 215 G N -0.634 108.117 108.800 -0.083 0.000 2.617 215 G HA2 0.278 4.238 3.960 0.001 0.000 0.686 215 G HA3 0.278 4.238 3.960 0.001 0.000 0.686 215 G C 0.734 175.646 174.900 0.020 0.000 1.214 215 G CA 0.045 45.137 45.100 -0.013 0.000 0.796 215 G HN 1.369 nan 8.290 nan 0.000 0.654 216 G N -0.892 107.933 108.800 0.041 0.000 2.470 216 G HA2 0.036 3.996 3.960 0.001 0.000 0.220 216 G HA3 0.036 3.996 3.960 0.001 0.000 0.220 216 G C 1.234 176.186 174.900 0.086 0.000 1.121 216 G CA 1.560 46.693 45.100 0.056 0.000 0.766 216 G HN 0.770 nan 8.290 nan 0.000 0.553 217 Q N 0.240 120.118 119.800 0.129 0.000 2.282 217 Q HA 0.092 4.432 4.340 0.001 0.000 0.206 217 Q C 2.406 178.504 176.000 0.162 0.000 0.878 217 Q CA 0.446 56.350 55.803 0.170 0.000 0.944 217 Q CB 0.586 29.515 28.738 0.318 0.000 1.100 217 Q HN 0.580 nan 8.270 nan 0.000 0.509 218 S N 0.462 116.259 115.700 0.162 0.000 2.414 218 S HA -0.105 4.366 4.470 0.001 0.000 0.227 218 S C 1.855 176.540 174.600 0.142 0.000 1.022 218 S CA 0.604 58.917 58.200 0.189 0.000 0.958 218 S CB -0.000 63.339 63.200 0.231 0.000 0.797 218 S HN 0.195 nan 8.310 nan 0.000 0.493 219 K N 1.265 121.756 120.400 0.151 0.000 2.063 219 K HA 0.015 4.336 4.320 0.001 0.000 0.208 219 K C 1.982 178.533 176.600 -0.082 0.000 1.048 219 K CA 1.593 57.905 56.287 0.042 0.000 0.928 219 K CB -0.432 32.119 32.500 0.084 0.000 0.713 219 K HN 0.453 nan 8.250 nan 0.000 0.442 220 I N 0.791 121.307 120.570 -0.089 0.000 2.335 220 I HA -0.240 3.931 4.170 0.001 0.000 0.251 220 I C 1.797 177.800 176.117 -0.190 0.000 1.129 220 I CA 1.287 62.495 61.300 -0.155 0.000 1.402 220 I CB -0.050 37.823 38.000 -0.212 0.000 1.069 220 I HN 0.137 nan 8.210 nan 0.000 0.424 221 V N -2.999 116.805 119.914 -0.184 0.000 3.427 221 V HA 0.130 4.250 4.120 0.001 0.000 0.305 221 V C 1.952 177.978 176.094 -0.113 0.000 1.412 221 V CA -0.072 62.133 62.300 -0.160 0.000 1.086 221 V CB -0.141 31.594 31.823 -0.146 0.000 0.964 221 V HN 0.265 nan 8.190 nan 0.000 0.439 222 K N 1.267 121.572 120.400 -0.159 0.000 2.074 222 K HA -0.249 4.072 4.320 0.001 0.000 0.209 222 K C 1.395 177.946 176.600 -0.083 0.000 1.048 222 K CA 2.413 58.556 56.287 -0.240 0.000 0.926 222 K CB -0.173 32.019 32.500 -0.512 0.000 0.713 222 K HN 0.516 nan 8.250 nan 0.000 0.444 223 D N -0.091 120.257 120.400 -0.087 0.000 2.363 223 D HA -0.040 4.600 4.640 0.001 0.000 0.226 223 D C 1.345 177.624 176.300 -0.034 0.000 1.020 223 D CA 0.789 54.763 54.000 -0.044 0.000 0.892 223 D CB 0.192 40.950 40.800 -0.070 0.000 0.900 223 D HN 0.411 nan 8.370 nan 0.000 0.531 224 M N -0.422 119.151 119.600 -0.044 0.000 2.461 224 M HA 0.179 4.660 4.480 0.001 0.000 0.255 224 M C 0.440 176.726 176.300 -0.023 0.000 1.137 224 M CA -0.047 55.218 55.300 -0.058 0.000 1.086 224 M CB 1.381 33.918 32.600 -0.105 0.000 1.356 224 M HN -0.149 nan 8.290 nan 0.000 0.487 225 I N 0.957 121.546 120.570 0.032 0.000 2.406 225 I HA 0.251 4.422 4.170 0.001 0.000 0.290 225 I C -0.015 176.207 176.117 0.174 0.000 0.999 225 I CA -0.630 60.714 61.300 0.073 0.000 1.124 225 I CB 1.169 39.205 38.000 0.060 0.000 1.289 225 I HN -0.089 nan 8.210 nan 0.000 0.441 226 K N 7.560 128.025 120.400 0.110 0.000 2.447 226 K HA 0.173 4.494 4.320 0.001 0.000 0.281 226 K C -1.058 175.633 176.600 0.152 0.000 1.031 226 K CA 0.203 56.539 56.287 0.082 0.000 1.019 226 K CB 0.177 32.697 32.500 0.033 0.000 0.918 226 K HN 0.785 nan 8.250 nan 0.000 0.476 227 H N 1.522 120.598 119.070 0.010 0.000 3.046 227 H HA 0.216 4.772 4.556 0.001 0.000 0.361 227 H C -0.797 174.544 175.328 0.022 0.000 1.235 227 H CA -0.853 55.208 56.048 0.022 0.000 1.146 227 H CB 1.400 31.190 29.762 0.046 0.000 1.859 227 H HN 0.523 nan 8.280 nan 0.000 0.548 228 E N 1.333 121.556 120.200 0.038 0.000 2.389 228 E HA 0.365 4.715 4.350 0.001 0.000 0.199 228 E C -0.041 176.584 176.600 0.042 0.000 0.978 228 E CA 0.391 56.784 56.400 -0.012 0.000 0.912 228 E CB 0.865 30.577 29.700 0.021 0.000 0.907 228 E HN 0.495 nan 8.360 nan 0.000 0.494 229 I N 0.212 120.862 120.570 0.134 0.000 2.569 229 I HA 0.307 4.478 4.170 0.001 0.000 0.290 229 I C -1.378 174.898 176.117 0.264 0.000 1.088 229 I CA -1.028 60.320 61.300 0.080 0.000 1.047 229 I CB 2.118 39.962 38.000 -0.260 0.000 1.237 229 I HN -0.174 nan 8.210 nan 0.000 0.421 230 F N 5.924 125.934 119.950 0.100 0.000 2.460 230 F HA 0.535 5.062 4.527 0.001 0.000 0.341 230 F C -0.902 174.913 175.800 0.024 0.000 1.130 230 F CA -0.449 57.574 58.000 0.039 0.000 0.962 230 F CB 0.955 40.000 39.000 0.075 0.000 1.171 230 F HN 0.336 nan 8.300 nan 0.000 0.436 231 D N 5.042 125.141 120.400 -0.501 0.000 2.336 231 D HA 0.153 4.793 4.640 0.001 0.000 0.248 231 D C 0.294 176.332 176.300 -0.437 0.000 1.326 231 D CA -0.100 53.705 54.000 -0.325 0.000 0.973 231 D CB 0.927 41.711 40.800 -0.028 0.000 1.255 231 D HN 0.719 nan 8.370 nan 0.000 0.558 232 E N 0.951 120.827 120.200 -0.541 0.000 2.409 232 E HA -0.087 4.264 4.350 0.001 0.000 0.198 232 E C 0.217 176.673 176.600 -0.241 0.000 1.024 232 E CA 0.654 56.817 56.400 -0.396 0.000 0.861 232 E CB 0.453 29.967 29.700 -0.311 0.000 0.788 232 E HN 0.370 nan 8.360 nan 0.000 0.521 233 D N 0.127 120.393 120.400 -0.224 0.000 2.342 233 D HA -0.003 4.637 4.640 0.001 0.000 0.221 233 D C 1.489 177.652 176.300 -0.229 0.000 1.101 233 D CA -0.043 53.797 54.000 -0.268 0.000 0.837 233 D CB 0.341 40.913 40.800 -0.379 0.000 0.938 233 D HN 0.094 nan 8.370 nan 0.000 0.508 234 L N 0.885 122.034 121.223 -0.124 0.000 2.013 234 L HA -0.199 4.141 4.340 0.001 0.000 0.212 234 L C 2.081 178.936 176.870 -0.024 0.000 1.073 234 L CA 1.804 56.633 54.840 -0.018 0.000 0.753 234 L CB -0.776 41.301 42.059 0.029 0.000 0.890 234 L HN -0.056 nan 8.230 nan 0.000 0.432 235 T N -0.364 114.153 114.554 -0.060 0.000 2.708 235 T HA -0.139 4.211 4.350 0.001 0.000 0.266 235 T C 1.928 176.592 174.700 -0.060 0.000 1.037 235 T CA 1.433 63.505 62.100 -0.047 0.000 1.146 235 T CB -0.248 68.583 68.868 -0.062 0.000 0.865 235 T HN 0.127 nan 8.240 nan 0.000 0.435 236 I N 1.490 121.983 120.570 -0.128 0.000 2.286 236 I HA -0.080 4.091 4.170 0.001 0.000 0.248 236 I C 2.226 178.260 176.117 -0.139 0.000 1.115 236 I CA 1.323 62.536 61.300 -0.146 0.000 1.392 236 I CB -0.805 37.056 38.000 -0.231 0.000 1.065 236 I HN 0.250 nan 8.210 nan 0.000 0.418 237 K N 0.014 120.266 120.400 -0.248 0.000 2.063 237 K HA -0.148 4.172 4.320 0.001 0.000 0.208 237 K C 2.094 178.811 176.600 0.195 0.000 1.048 237 K CA 1.461 57.713 56.287 -0.058 0.000 0.928 237 K CB -0.576 31.920 32.500 -0.007 0.000 0.713 237 K HN 0.440 nan 8.250 nan 0.000 0.442 238 G N 0.684 109.587 108.800 0.170 0.000 2.422 238 G HA2 -0.203 3.758 3.960 0.001 0.000 0.218 238 G HA3 -0.203 3.758 3.960 0.001 0.000 0.218 238 G C 1.544 176.545 174.900 0.169 0.000 1.146 238 G CA 0.690 45.917 45.100 0.213 0.000 0.769 238 G HN 0.096 nan 8.290 nan 0.000 0.547 239 V N 0.030 120.000 119.914 0.092 0.000 2.295 239 V HA -0.229 3.892 4.120 0.001 0.000 0.246 239 V C 2.274 178.421 176.094 0.089 0.000 1.049 239 V CA 1.882 64.218 62.300 0.060 0.000 1.024 239 V CB -0.784 31.058 31.823 0.030 0.000 0.648 239 V HN 0.495 nan 8.190 nan 0.000 0.447 240 Y N 0.763 121.101 120.300 0.063 0.000 2.097 240 Y HA -0.296 4.255 4.550 0.001 0.000 0.282 240 Y C 2.776 178.651 175.900 -0.041 0.000 1.152 240 Y CA 2.224 60.355 58.100 0.053 0.000 1.136 240 Y CB -0.571 37.915 38.460 0.043 0.000 0.975 240 Y HN 0.341 nan 8.280 nan 0.000 0.498 241 H N -1.305 117.770 119.070 0.007 0.000 2.353 241 H HA -0.186 4.370 4.556 0.001 0.000 0.300 241 H C 2.194 177.426 175.328 -0.159 0.000 1.090 241 H CA 1.836 57.821 56.048 -0.105 0.000 1.327 241 H CB -0.963 28.854 29.762 0.091 0.000 1.383 241 H HN 0.510 nan 8.280 nan 0.000 0.508 242 F N 0.844 120.748 119.950 -0.076 0.000 2.113 242 F HA -0.195 4.333 4.527 0.001 0.000 0.297 242 F C 2.400 178.026 175.800 -0.291 0.000 1.103 242 F CA 1.260 59.187 58.000 -0.122 0.000 1.248 242 F CB -0.389 38.565 39.000 -0.078 0.000 0.999 242 F HN 0.065 nan 8.300 nan 0.000 0.475 243 C N -0.763 118.330 119.300 -0.345 0.000 2.492 243 C HA 0.071 4.532 4.460 0.001 0.000 0.279 243 C C 2.109 176.448 174.990 -1.084 0.000 1.335 243 C CA 0.593 59.114 59.018 -0.827 0.000 1.734 243 C CB -1.251 25.709 27.740 -1.299 0.000 2.027 243 C HN 0.512 nan 8.230 nan 0.000 0.496 244 F N -0.105 119.521 119.950 -0.539 0.000 2.817 244 F HA 0.323 4.851 4.527 0.001 0.000 0.333 244 F C 1.650 177.048 175.800 -0.670 0.000 1.085 244 F CA 0.033 57.627 58.000 -0.676 0.000 1.170 244 F CB -0.418 37.896 39.000 -1.144 0.000 1.066 244 F HN 0.163 nan 8.300 nan 0.000 0.564 245 G N 0.000 108.463 108.800 -0.562 0.000 5.446 245 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 245 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 245 G CA 0.000 44.923 45.100 -0.294 0.000 0.502 245 G HN 0.000 nan 8.290 nan 0.000 0.925