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 3al5_1_D DATA FIRST_RESID 4 DATA SEQUENCE QHLPVPRLEG VSREQFMQHL YPQRKPLVLE GIDLGPCTSK WTVDYLSQVG DATA SEQUENCE GKKEVKIHVA AVAQMDFISK NFVYRTLPFD QLVQRAAEEK HKEFFVSEDE DATA SEQUENCE KYYLRSLGED PRKDVADIRK QFPLLKGDIK FPEFFKEEQF FSSVFRISSP DATA SEQUENCE GLQLWTHYDV MDNLLIQVTG KKRVVLFSPR DAQYLYLKGT KSEVLNIDNP DATA SEQUENCE DLAKYPLFSK ARRYECSLEA GDVLFIPALW FHNVISEEFG VGVNIFWKHL DATA SEQUENCE PSECYDKTDT YGNKDPTAAS RAAQILDRAL KTLAELPEEY RDFYARRMVL DATA SEQUENCE HIQDKAYS 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.971 176.000 -0.049 0.000 1.003 4 Q CA 0.000 55.765 55.803 -0.064 0.000 1.022 4 Q CB 0.000 28.698 28.738 -0.067 0.000 1.108 5 H N 1.391 120.379 119.070 -0.136 0.000 2.569 5 H HA 0.471 5.027 4.556 0.001 0.000 0.247 5 H C -1.582 173.657 175.328 -0.150 0.000 1.346 5 H CA -0.348 55.623 56.048 -0.129 0.000 1.502 5 H CB 0.312 30.031 29.762 -0.072 0.000 1.512 5 H HN 0.340 nan 8.280 nan 0.000 0.502 6 L N 5.348 126.396 121.223 -0.292 0.000 2.360 6 L HA 0.512 4.852 4.340 0.001 0.000 0.271 6 L C -2.092 174.682 176.870 -0.160 0.000 1.057 6 L CA -1.932 52.773 54.840 -0.225 0.000 0.803 6 L CB 1.317 43.119 42.059 -0.429 0.000 1.207 6 L HN 0.417 nan 8.230 nan 0.000 0.445 7 P HA 0.171 nan 4.420 nan 0.000 0.281 7 P C -0.890 176.445 177.300 0.059 0.000 1.249 7 P CA -0.392 62.715 63.100 0.013 0.000 0.810 7 P CB 1.456 33.178 31.700 0.037 0.000 1.008 8 V N 4.147 124.103 119.914 0.069 0.000 2.432 8 V HA 0.212 4.332 4.120 0.001 0.000 0.275 8 V C -1.909 174.219 176.094 0.057 0.000 1.043 8 V CA -1.688 60.664 62.300 0.086 0.000 0.925 8 V CB 0.485 32.331 31.823 0.039 0.000 0.985 8 V HN 0.560 nan 8.190 nan 0.000 0.466 9 P HA 0.216 nan 4.420 nan 0.000 0.266 9 P C -0.605 176.725 177.300 0.050 0.000 1.195 9 P CA 0.070 63.203 63.100 0.054 0.000 0.768 9 P CB 0.401 32.135 31.700 0.057 0.000 0.838 10 R N 2.334 122.862 120.500 0.046 0.000 2.562 10 R HA 0.695 5.035 4.340 0.001 0.000 0.298 10 R C -0.733 175.593 176.300 0.044 0.000 0.961 10 R CA -0.777 55.350 56.100 0.045 0.000 0.881 10 R CB 1.478 31.800 30.300 0.036 0.000 1.159 10 R HN 0.416 nan 8.270 nan 0.000 0.450 11 L N 1.616 122.868 121.223 0.049 0.000 2.436 11 L HA 0.449 4.790 4.340 0.001 0.000 0.268 11 L C -0.423 176.472 176.870 0.041 0.000 0.974 11 L CA -0.683 54.184 54.840 0.044 0.000 0.826 11 L CB 2.395 44.486 42.059 0.054 0.000 1.291 11 L HN 0.624 nan 8.230 nan 0.000 0.406 12 E N 1.635 121.853 120.200 0.029 0.000 2.214 12 E HA 0.478 4.828 4.350 0.001 0.000 0.274 12 E C 0.627 177.240 176.600 0.023 0.000 0.977 12 E CA -0.015 56.399 56.400 0.024 0.000 0.827 12 E CB 1.721 31.431 29.700 0.015 0.000 1.130 12 E HN 0.786 nan 8.360 nan 0.000 0.394 13 G N 2.210 111.024 108.800 0.024 0.000 2.273 13 G HA2 -0.225 3.736 3.960 0.001 0.000 0.280 13 G HA3 -0.225 3.736 3.960 0.001 0.000 0.280 13 G C -0.066 174.851 174.900 0.029 0.000 1.047 13 G CA 0.346 45.459 45.100 0.021 0.000 0.869 13 G HN 0.351 nan 8.290 nan 0.000 0.502 14 V N 1.079 121.023 119.914 0.050 0.000 2.498 14 V HA 0.585 4.705 4.120 0.001 0.000 0.279 14 V C 1.099 177.241 176.094 0.079 0.000 1.048 14 V CA 0.174 62.505 62.300 0.051 0.000 0.967 14 V CB 1.534 33.394 31.823 0.061 0.000 0.988 14 V HN 0.965 nan 8.190 nan 0.000 0.473 15 S N 5.328 121.060 115.700 0.052 0.000 2.616 15 S HA 0.396 4.867 4.470 0.001 0.000 0.277 15 S C 1.075 175.734 174.600 0.097 0.000 1.234 15 S CA -0.527 57.718 58.200 0.075 0.000 1.028 15 S CB 1.345 64.567 63.200 0.037 0.000 0.988 15 S HN 0.686 nan 8.310 nan 0.000 0.522 16 R N 0.947 121.551 120.500 0.174 0.000 2.136 16 R HA -0.245 4.095 4.340 0.001 0.000 0.242 16 R C 2.203 178.560 176.300 0.094 0.000 1.131 16 R CA 2.470 58.700 56.100 0.217 0.000 0.937 16 R CB -0.656 29.748 30.300 0.174 0.000 0.863 16 R HN 0.962 nan 8.270 nan 0.000 0.435 17 E N -0.128 120.108 120.200 0.060 0.000 2.051 17 E HA -0.245 4.105 4.350 0.001 0.000 0.192 17 E C 2.144 178.757 176.600 0.022 0.000 0.991 17 E CA 1.518 57.940 56.400 0.037 0.000 0.799 17 E CB 0.041 29.756 29.700 0.025 0.000 0.748 17 E HN 0.443 nan 8.360 nan 0.000 0.449 18 Q N -0.315 119.490 119.800 0.009 0.000 2.014 18 Q HA -0.227 4.113 4.340 0.001 0.000 0.207 18 Q C 2.083 178.078 176.000 -0.009 0.000 0.993 18 Q CA 2.075 57.872 55.803 -0.011 0.000 0.850 18 Q CB -0.385 28.328 28.738 -0.042 0.000 0.916 18 Q HN 0.340 nan 8.270 nan 0.000 0.417 19 F N 0.707 120.524 119.950 -0.222 0.000 2.065 19 F HA -0.270 4.258 4.527 0.001 0.000 0.298 19 F C 2.143 177.803 175.800 -0.234 0.000 1.112 19 F CA 1.734 59.510 58.000 -0.373 0.000 1.212 19 F CB -0.148 38.258 39.000 -0.990 0.000 0.975 19 F HN 0.024 nan 8.300 nan 0.000 0.476 20 M N -0.288 119.230 119.600 -0.137 0.000 2.077 20 M HA -0.198 4.282 4.480 0.001 0.000 0.261 20 M C 2.101 178.368 176.300 -0.055 0.000 1.070 20 M CA 1.599 56.827 55.300 -0.120 0.000 1.125 20 M CB -0.421 32.199 32.600 0.033 0.000 1.339 20 M HN 0.192 nan 8.290 nan 0.000 0.409 21 Q N -1.837 117.959 119.800 -0.006 0.000 2.331 21 Q HA -0.068 4.272 4.340 0.001 0.000 0.203 21 Q C 1.345 177.362 176.000 0.027 0.000 0.944 21 Q CA 1.372 57.194 55.803 0.031 0.000 0.892 21 Q CB -0.251 28.516 28.738 0.048 0.000 0.983 21 Q HN 0.649 nan 8.270 nan 0.000 0.482 22 H N 0.051 119.061 119.070 -0.099 0.000 2.336 22 H HA 0.235 4.792 4.556 0.001 0.000 0.307 22 H C 1.946 177.185 175.328 -0.148 0.000 1.056 22 H CA 0.314 56.305 56.048 -0.095 0.000 1.471 22 H CB 0.107 29.826 29.762 -0.071 0.000 1.502 22 H HN -0.030 nan 8.280 nan 0.000 0.630 23 L N -0.325 120.860 121.223 -0.064 0.000 2.005 23 L HA -0.150 4.190 4.340 0.001 0.000 0.207 23 L C 2.211 178.864 176.870 -0.362 0.000 1.072 23 L CA 1.599 56.330 54.840 -0.182 0.000 0.744 23 L CB -0.692 41.270 42.059 -0.162 0.000 0.895 23 L HN 0.370 nan 8.230 nan 0.000 0.433 24 Y N 1.941 121.711 120.300 -0.882 0.000 2.102 24 Y HA -0.241 4.310 4.550 0.001 0.000 0.280 24 Y C -0.521 175.183 175.900 -0.327 0.000 1.178 24 Y CA 1.846 59.419 58.100 -0.878 0.000 1.146 24 Y CB -1.262 36.587 38.460 -1.019 0.000 0.968 24 Y HN 0.168 nan 8.280 nan 0.000 0.504 25 P HA -0.117 nan 4.420 nan 0.000 0.236 25 P C 0.825 178.001 177.300 -0.207 0.000 1.172 25 P CA 1.198 64.148 63.100 -0.251 0.000 0.759 25 P CB -0.029 31.596 31.700 -0.126 0.000 0.843 26 Q N -0.695 118.987 119.800 -0.195 0.000 2.389 26 Q HA 0.062 4.403 4.340 0.001 0.000 0.204 26 Q C 0.505 176.450 176.000 -0.092 0.000 0.944 26 Q CA 0.380 56.108 55.803 -0.126 0.000 0.908 26 Q CB -0.339 28.335 28.738 -0.107 0.000 1.002 26 Q HN -0.218 nan 8.270 nan 0.000 0.493 27 R N -0.691 119.736 120.500 -0.122 0.000 3.770 27 R HA -0.154 4.187 4.340 0.001 0.000 0.305 27 R C -1.103 175.126 176.300 -0.119 0.000 1.184 27 R CA 0.845 56.888 56.100 -0.096 0.000 0.823 27 R CB -1.953 28.314 30.300 -0.054 0.000 1.285 27 R HN 0.181 nan 8.270 nan 0.000 0.499 28 K N -0.373 119.910 120.400 -0.194 0.000 2.340 28 K HA 0.535 4.856 4.320 0.001 0.000 0.244 28 K C -2.515 173.727 176.600 -0.597 0.000 0.973 28 K CA -2.195 53.781 56.287 -0.519 0.000 0.828 28 K CB 2.007 34.350 32.500 -0.262 0.000 1.226 28 K HN -0.239 nan 8.250 nan 0.000 0.437 29 P HA 0.177 nan 4.420 nan 0.000 0.272 29 P C -1.321 175.844 177.300 -0.226 0.000 1.223 29 P CA -0.409 62.282 63.100 -0.683 0.000 0.784 29 P CB 0.501 31.734 31.700 -0.778 0.000 0.923 30 L N 2.829 124.042 121.223 -0.017 0.000 2.588 30 L HA 0.447 4.788 4.340 0.001 0.000 0.263 30 L C -1.448 175.496 176.870 0.123 0.000 0.935 30 L CA -0.858 54.049 54.840 0.110 0.000 0.891 30 L CB 2.000 44.216 42.059 0.263 0.000 1.318 30 L HN 0.175 nan 8.230 nan 0.000 0.409 31 V N 5.765 125.726 119.914 0.079 0.000 2.350 31 V HA 0.624 4.744 4.120 0.001 0.000 0.276 31 V C -0.814 175.328 176.094 0.080 0.000 1.028 31 V CA -0.301 62.043 62.300 0.073 0.000 0.860 31 V CB 1.222 33.069 31.823 0.040 0.000 0.990 31 V HN 0.705 nan 8.190 nan 0.000 0.453 32 L N 5.956 127.235 121.223 0.093 0.000 2.276 32 L HA 0.615 4.956 4.340 0.001 0.000 0.286 32 L C 0.366 177.269 176.870 0.055 0.000 1.061 32 L CA -0.089 54.803 54.840 0.088 0.000 0.807 32 L CB 1.191 43.326 42.059 0.127 0.000 1.177 32 L HN 0.687 nan 8.230 nan 0.000 0.429 33 E N 1.236 121.462 120.200 0.043 0.000 2.212 33 E HA 0.446 4.797 4.350 0.001 0.000 0.270 33 E C 0.613 177.221 176.600 0.014 0.000 0.956 33 E CA -0.208 56.205 56.400 0.022 0.000 0.825 33 E CB 1.710 31.422 29.700 0.020 0.000 1.167 33 E HN 0.770 nan 8.360 nan 0.000 0.400 34 G N 2.026 110.825 108.800 -0.003 0.000 2.203 34 G HA2 -0.300 3.660 3.960 0.001 0.000 0.263 34 G HA3 -0.300 3.660 3.960 0.001 0.000 0.263 34 G C 0.235 175.122 174.900 -0.020 0.000 1.012 34 G CA 0.130 45.222 45.100 -0.013 0.000 0.749 34 G HN 0.443 nan 8.290 nan 0.000 0.512 35 I N 0.528 121.084 120.570 -0.024 0.000 2.692 35 I HA 0.081 4.252 4.170 0.001 0.000 0.284 35 I C 0.612 176.682 176.117 -0.079 0.000 1.159 35 I CA -0.255 61.016 61.300 -0.049 0.000 1.423 35 I CB 0.575 38.533 38.000 -0.071 0.000 1.380 35 I HN 0.036 nan 8.210 nan 0.000 0.580 36 D N 6.424 126.769 120.400 -0.090 0.000 2.359 36 D HA 0.114 4.755 4.640 0.001 0.000 0.250 36 D C 0.176 176.395 176.300 -0.135 0.000 1.264 36 D CA -0.070 53.867 54.000 -0.105 0.000 0.911 36 D CB 0.836 41.580 40.800 -0.095 0.000 1.056 36 D HN 0.213 nan 8.370 nan 0.000 0.499 37 L N 3.118 124.252 121.223 -0.147 0.000 2.667 37 L HA 0.361 4.701 4.340 0.001 0.000 0.232 37 L C 1.475 178.223 176.870 -0.204 0.000 1.138 37 L CA 0.354 55.091 54.840 -0.172 0.000 0.921 37 L CB -0.418 41.532 42.059 -0.182 0.000 1.180 37 L HN 0.710 nan 8.230 nan 0.000 0.487 38 G N 0.285 108.978 108.800 -0.179 0.000 2.693 38 G HA2 -0.239 3.721 3.960 0.001 0.000 0.226 38 G HA3 -0.239 3.721 3.960 0.001 0.000 0.226 38 G C -1.926 172.845 174.900 -0.215 0.000 1.354 38 G CA -0.215 44.777 45.100 -0.180 0.000 0.873 38 G HN 0.094 nan 8.290 nan 0.000 0.562 39 P HA 0.024 nan 4.420 nan 0.000 0.225 39 P C 2.325 179.398 177.300 -0.379 0.000 1.156 39 P CA 2.024 64.991 63.100 -0.222 0.000 0.787 39 P CB -0.480 31.134 31.700 -0.144 0.000 0.802 40 C N -2.057 116.891 119.300 -0.585 0.000 2.369 40 C HA -0.243 4.218 4.460 0.001 0.000 0.273 40 C C 2.562 176.980 174.990 -0.952 0.000 1.172 40 C CA 1.739 59.993 59.018 -1.273 0.000 1.791 40 C CB -2.561 24.122 27.740 -1.763 0.000 2.086 40 C HN 0.205 nan 8.230 nan 0.000 0.459 41 T N 0.744 114.949 114.554 -0.581 0.000 2.897 41 T HA -0.104 4.246 4.350 0.001 0.000 0.271 41 T C 1.788 176.361 174.700 -0.212 0.000 1.084 41 T CA 2.167 64.067 62.100 -0.334 0.000 1.123 41 T CB -0.445 68.277 68.868 -0.243 0.000 0.865 41 T HN 0.946 nan 8.240 nan 0.000 0.496 42 S N -1.448 114.118 115.700 -0.224 0.000 2.559 42 S HA 0.310 4.780 4.470 0.001 0.000 0.226 42 S C 1.584 176.106 174.600 -0.131 0.000 1.030 42 S CA -0.543 57.578 58.200 -0.131 0.000 0.956 42 S CB 0.156 63.293 63.200 -0.104 0.000 0.900 42 S HN 0.369 nan 8.310 nan 0.000 0.510 43 K N -0.000 120.257 120.400 -0.239 0.000 2.284 43 K HA 0.140 4.460 4.320 0.001 0.000 0.198 43 K C -0.400 176.058 176.600 -0.237 0.000 1.048 43 K CA 0.109 56.209 56.287 -0.313 0.000 0.987 43 K CB 0.039 32.211 32.500 -0.547 0.000 0.800 43 K HN 0.368 nan 8.250 nan 0.000 0.486 44 W N 4.136 125.248 121.300 -0.313 0.000 1.371 44 W HA 0.054 4.715 4.660 0.001 0.000 0.482 44 W C 0.680 177.229 176.519 0.049 0.000 0.640 44 W CA -0.603 56.661 57.345 -0.135 0.000 2.164 44 W CB -1.579 27.875 29.460 -0.009 0.000 1.613 44 W HN 0.013 nan 8.180 nan 0.000 0.212 45 T N -2.680 112.034 114.554 0.267 0.000 2.754 45 T HA 0.116 4.466 4.350 0.001 0.000 0.286 45 T C 1.208 176.061 174.700 0.255 0.000 0.997 45 T CA -0.103 62.141 62.100 0.240 0.000 0.982 45 T CB 1.647 70.625 68.868 0.182 0.000 1.027 45 T HN 0.101 nan 8.240 nan 0.000 0.529 46 V N 0.069 120.089 119.914 0.175 0.000 2.548 46 V HA -0.052 4.068 4.120 0.001 0.000 0.249 46 V C 1.869 178.007 176.094 0.074 0.000 1.055 46 V CA 2.185 64.536 62.300 0.085 0.000 1.065 46 V CB -1.164 30.577 31.823 -0.135 0.000 0.681 46 V HN 0.887 nan 8.190 nan 0.000 0.462 47 D N -0.720 119.735 120.400 0.092 0.000 2.084 47 D HA -0.178 4.462 4.640 0.001 0.000 0.194 47 D C 1.889 178.270 176.300 0.135 0.000 0.990 47 D CA 2.097 56.150 54.000 0.088 0.000 0.826 47 D CB -0.364 40.487 40.800 0.085 0.000 0.971 47 D HN 0.675 nan 8.370 nan 0.000 0.453 48 Y N 0.755 121.094 120.300 0.065 0.000 2.145 48 Y HA -0.150 4.400 4.550 0.001 0.000 0.286 48 Y C 1.882 177.794 175.900 0.019 0.000 1.145 48 Y CA 1.040 59.182 58.100 0.069 0.000 1.148 48 Y CB -0.319 38.224 38.460 0.138 0.000 0.981 48 Y HN -0.069 nan 8.280 nan 0.000 0.507 49 L N -0.468 120.942 121.223 0.311 0.000 2.079 49 L HA -0.225 4.115 4.340 0.001 0.000 0.210 49 L C 2.520 179.468 176.870 0.131 0.000 1.081 49 L CA 1.881 56.798 54.840 0.128 0.000 0.752 49 L CB -1.778 40.340 42.059 0.098 0.000 0.896 49 L HN 0.239 nan 8.230 nan 0.000 0.433 50 S N -0.823 114.938 115.700 0.102 0.000 2.354 50 S HA -0.270 4.200 4.470 0.001 0.000 0.219 50 S C 1.913 176.530 174.600 0.029 0.000 1.035 50 S CA 1.520 59.767 58.200 0.078 0.000 1.037 50 S CB -0.170 63.044 63.200 0.023 0.000 0.956 50 S HN 0.467 nan 8.310 nan 0.000 0.428 51 Q N 0.182 119.958 119.800 -0.039 0.000 2.084 51 Q HA -0.091 4.250 4.340 0.001 0.000 0.202 51 Q C 2.026 177.941 176.000 -0.142 0.000 0.978 51 Q CA 1.389 57.138 55.803 -0.090 0.000 0.844 51 Q CB -0.020 28.646 28.738 -0.120 0.000 0.898 51 Q HN 0.371 nan 8.270 nan 0.000 0.426 52 V N -0.453 119.320 119.914 -0.236 0.000 2.535 52 V HA -0.053 4.067 4.120 0.001 0.000 0.246 52 V C 2.174 178.156 176.094 -0.188 0.000 1.045 52 V CA 1.468 63.616 62.300 -0.253 0.000 1.058 52 V CB -0.563 31.018 31.823 -0.405 0.000 0.689 52 V HN 0.561 nan 8.190 nan 0.000 0.461 53 G N -0.174 108.499 108.800 -0.213 0.000 2.442 53 G HA2 0.212 4.172 3.960 0.001 0.000 0.219 53 G HA3 0.212 4.172 3.960 0.001 0.000 0.219 53 G C 0.972 175.726 174.900 -0.244 0.000 1.141 53 G CA 1.078 45.899 45.100 -0.466 0.000 0.763 53 G HN 1.050 nan 8.290 nan 0.000 0.554 54 G N -0.659 108.107 108.800 -0.057 0.000 2.782 54 G HA2 -0.190 3.770 3.960 0.001 0.000 0.228 54 G HA3 -0.190 3.770 3.960 0.001 0.000 0.228 54 G C 0.330 175.276 174.900 0.077 0.000 1.372 54 G CA 0.089 45.183 45.100 -0.010 0.000 0.862 54 G HN 0.231 nan 8.290 nan 0.000 0.547 55 K N 0.226 120.656 120.400 0.050 0.000 2.469 55 K HA 0.060 4.380 4.320 0.001 0.000 0.201 55 K C 1.248 177.897 176.600 0.082 0.000 1.028 55 K CA 0.200 56.530 56.287 0.071 0.000 1.170 55 K CB 0.132 32.653 32.500 0.034 0.000 0.874 55 K HN 0.634 nan 8.250 nan 0.000 0.507 56 K N 2.380 122.830 120.400 0.083 0.000 2.511 56 K HA -0.093 4.227 4.320 0.001 0.000 0.280 56 K C -0.204 176.475 176.600 0.131 0.000 1.008 56 K CA 0.246 56.572 56.287 0.063 0.000 1.050 56 K CB 0.354 32.847 32.500 -0.011 0.000 0.889 56 K HN 0.002 nan 8.250 nan 0.000 0.484 57 E N 3.683 123.933 120.200 0.083 0.000 2.290 57 E HA 0.173 4.523 4.350 0.001 0.000 0.277 57 E C -0.927 175.743 176.600 0.116 0.000 1.035 57 E CA -0.768 55.690 56.400 0.097 0.000 0.873 57 E CB 0.731 30.469 29.700 0.065 0.000 1.029 57 E HN 0.472 nan 8.360 nan 0.000 0.419 58 V N 1.444 121.442 119.914 0.139 0.000 2.735 58 V HA 0.483 4.603 4.120 0.001 0.000 0.310 58 V C -0.379 175.782 176.094 0.112 0.000 1.061 58 V CA -1.238 61.152 62.300 0.150 0.000 0.913 58 V CB 1.618 33.575 31.823 0.222 0.000 1.005 58 V HN 0.624 nan 8.190 nan 0.000 0.428 59 K N 2.562 123.026 120.400 0.107 0.000 2.350 59 K HA 0.673 4.994 4.320 0.001 0.000 0.279 59 K C -1.183 175.487 176.600 0.117 0.000 1.027 59 K CA -0.253 56.092 56.287 0.097 0.000 0.969 59 K CB 0.820 33.371 32.500 0.085 0.000 0.954 59 K HN 0.803 nan 8.250 nan 0.000 0.474 60 I N 2.987 123.619 120.570 0.105 0.000 2.656 60 I HA 0.170 4.341 4.170 0.001 0.000 0.292 60 I C -1.199 174.960 176.117 0.070 0.000 1.144 60 I CA -0.802 60.572 61.300 0.123 0.000 1.038 60 I CB 1.764 39.843 38.000 0.131 0.000 1.244 60 I HN 0.751 nan 8.210 nan 0.000 0.420 61 H N 4.680 123.802 119.070 0.086 0.000 2.502 61 H HA 0.650 5.207 4.556 0.001 0.000 0.327 61 H C -0.858 174.479 175.328 0.015 0.000 1.099 61 H CA -0.330 55.746 56.048 0.046 0.000 1.323 61 H CB 1.389 31.201 29.762 0.082 0.000 1.450 61 H HN 0.129 nan 8.280 nan 0.000 0.502 62 V N 1.757 121.712 119.914 0.069 0.000 2.638 62 V HA 0.744 4.865 4.120 0.001 0.000 0.306 62 V C -0.618 175.490 176.094 0.023 0.000 1.052 62 V CA -0.795 61.447 62.300 -0.097 0.000 0.885 62 V CB 1.777 33.480 31.823 -0.199 0.000 0.999 62 V HN 0.965 nan 8.190 nan 0.000 0.424 63 A N 2.798 125.606 122.820 -0.019 0.000 2.402 63 A HA 0.817 5.138 4.320 0.001 0.000 0.291 63 A C 0.616 178.211 177.584 0.018 0.000 1.051 63 A CA 0.159 52.232 52.037 0.060 0.000 0.716 63 A CB 1.794 20.845 19.000 0.084 0.000 1.223 63 A HN 1.296 nan 8.150 nan 0.000 0.425 64 A N 2.000 124.840 122.820 0.034 0.000 1.902 64 A HA 0.260 4.580 4.320 0.001 0.000 0.217 64 A C 1.230 178.823 177.584 0.016 0.000 1.181 64 A CA 2.097 54.145 52.037 0.018 0.000 0.623 64 A CB -1.020 17.993 19.000 0.022 0.000 0.818 64 A HN 1.938 nan 8.150 nan 0.000 0.443 65 V N -4.548 115.384 119.914 0.031 0.000 3.134 65 V HA 0.758 4.878 4.120 0.001 0.000 0.313 65 V C 1.278 177.384 176.094 0.019 0.000 1.069 65 V CA -0.291 62.023 62.300 0.025 0.000 1.048 65 V CB 0.917 32.759 31.823 0.032 0.000 1.119 65 V HN 0.377 nan 8.190 nan 0.000 0.461 66 A N 0.005 122.832 122.820 0.012 0.000 1.903 66 A HA 0.131 4.451 4.320 0.001 0.000 0.213 66 A C 1.434 179.009 177.584 -0.016 0.000 1.185 66 A CA 0.526 52.562 52.037 -0.001 0.000 0.628 66 A CB -0.464 18.538 19.000 0.004 0.000 0.830 66 A HN 0.898 nan 8.150 nan 0.000 0.446 67 Q N -0.176 119.627 119.800 0.005 0.000 2.304 67 Q HA 0.453 4.793 4.340 0.001 0.000 0.260 67 Q C -0.840 175.182 176.000 0.036 0.000 0.965 67 Q CA 0.089 55.901 55.803 0.014 0.000 0.898 67 Q CB 0.732 29.492 28.738 0.036 0.000 1.196 67 Q HN 0.494 nan 8.270 nan 0.000 0.402 68 M N 3.325 122.941 119.600 0.027 0.000 2.152 68 M HA 0.147 4.628 4.480 0.001 0.000 0.354 68 M C -0.758 175.751 176.300 0.349 0.000 1.173 68 M CA -0.598 54.751 55.300 0.082 0.000 1.110 68 M CB 0.784 33.243 32.600 -0.236 0.000 1.366 68 M HN 0.533 nan 8.290 nan 0.000 0.415 69 D N 2.615 123.189 120.400 0.291 0.000 2.493 69 D HA -0.048 4.592 4.640 0.001 0.000 0.240 69 D C 0.246 176.777 176.300 0.384 0.000 1.142 69 D CA 0.442 54.572 54.000 0.216 0.000 0.872 69 D CB 0.702 41.543 40.800 0.069 0.000 1.173 69 D HN 0.460 nan 8.370 nan 0.000 0.467 70 F N 3.895 123.918 119.950 0.122 0.000 2.213 70 F HA 0.063 4.591 4.527 0.001 0.000 0.272 70 F C 2.098 177.876 175.800 -0.035 0.000 1.095 70 F CA -0.269 57.634 58.000 -0.163 0.000 1.128 70 F CB -1.186 37.186 39.000 -1.046 0.000 1.091 70 F HN 0.306 nan 8.300 nan 0.000 0.530 71 I N 1.556 121.721 120.570 -0.674 0.000 2.094 71 I HA -0.277 3.893 4.170 0.001 0.000 0.236 71 I C 1.401 177.441 176.117 -0.129 0.000 1.016 71 I CA 1.846 62.994 61.300 -0.254 0.000 1.294 71 I CB -0.727 37.050 38.000 -0.371 0.000 1.006 71 I HN 0.377 nan 8.210 nan 0.000 0.397 72 S N 1.695 117.288 115.700 -0.179 0.000 2.481 72 S HA 0.141 4.611 4.470 0.001 0.000 0.276 72 S C -0.088 174.518 174.600 0.009 0.000 1.247 72 S CA -0.575 57.581 58.200 -0.073 0.000 1.053 72 S CB -0.197 62.957 63.200 -0.076 0.000 0.925 72 S HN 0.263 nan 8.310 nan 0.000 0.491 73 K N 4.303 124.718 120.400 0.026 0.000 2.263 73 K HA 0.151 4.471 4.320 0.001 0.000 0.282 73 K C 0.164 176.785 176.600 0.036 0.000 1.089 73 K CA -0.495 55.824 56.287 0.054 0.000 0.907 73 K CB 0.353 32.677 32.500 -0.293 0.000 1.148 73 K HN 0.727 nan 8.250 nan 0.000 0.470 74 N N 2.837 121.676 118.700 0.232 0.000 2.313 74 N HA 0.009 4.749 4.740 0.001 0.000 0.207 74 N C -0.357 175.291 175.510 0.229 0.000 1.141 74 N CA -0.240 52.909 53.050 0.164 0.000 0.830 74 N CB -0.274 38.303 38.487 0.150 0.000 1.008 74 N HN 0.358 nan 8.380 nan 0.000 0.481 75 F N -2.569 117.399 119.950 0.030 0.000 2.691 75 F HA 0.870 5.397 4.527 0.001 0.000 0.334 75 F C -0.944 174.815 175.800 -0.068 0.000 1.107 75 F CA -1.664 56.327 58.000 -0.015 0.000 0.991 75 F CB 0.817 39.819 39.000 0.002 0.000 1.400 75 F HN -0.217 nan 8.300 nan 0.000 0.503 76 V N 0.379 120.219 119.914 -0.123 0.000 3.049 76 V HA 0.453 4.574 4.120 0.001 0.000 0.309 76 V C -1.713 174.222 176.094 -0.265 0.000 1.148 76 V CA -0.925 61.214 62.300 -0.268 0.000 0.990 76 V CB 2.486 34.233 31.823 -0.127 0.000 1.039 76 V HN 0.709 nan 8.190 nan 0.000 0.430 77 Y N 4.747 124.982 120.300 -0.108 0.000 2.320 77 Y HA 0.749 5.299 4.550 0.001 0.000 0.334 77 Y C 0.647 176.441 175.900 -0.177 0.000 1.055 77 Y CA -0.353 57.676 58.100 -0.118 0.000 1.143 77 Y CB 1.050 39.446 38.460 -0.106 0.000 1.193 77 Y HN 0.433 nan 8.280 nan 0.000 0.477 78 R N 0.316 120.759 120.500 -0.096 0.000 3.003 78 R HA 0.645 4.985 4.340 0.001 0.000 0.251 78 R C -0.801 175.430 176.300 -0.115 0.000 1.265 78 R CA -0.930 55.008 56.100 -0.270 0.000 1.026 78 R CB 1.199 30.960 30.300 -0.898 0.000 1.307 78 R HN 0.685 nan 8.270 nan 0.000 0.475 79 T N -1.771 112.733 114.554 -0.083 0.000 2.906 79 T HA 0.759 5.109 4.350 0.001 0.000 0.295 79 T C -0.884 173.888 174.700 0.120 0.000 1.061 79 T CA -0.718 61.405 62.100 0.038 0.000 1.000 79 T CB 1.577 70.480 68.868 0.057 0.000 1.103 79 T HN 0.173 nan 8.240 nan 0.000 0.486 80 L N 1.360 122.660 121.223 0.129 0.000 2.415 80 L HA 0.734 5.075 4.340 0.001 0.000 0.256 80 L C -2.757 174.174 176.870 0.101 0.000 1.010 80 L CA -2.260 52.668 54.840 0.147 0.000 0.826 80 L CB 2.387 44.532 42.059 0.143 0.000 1.405 80 L HN 0.500 nan 8.230 nan 0.000 0.410 81 P HA 0.136 nan 4.420 nan 0.000 0.271 81 P C 0.422 177.784 177.300 0.102 0.000 1.216 81 P CA -0.044 63.113 63.100 0.095 0.000 0.776 81 P CB 0.311 32.049 31.700 0.064 0.000 0.881 82 F N 4.004 123.962 119.950 0.014 0.000 2.126 82 F HA -0.267 4.261 4.527 0.001 0.000 0.299 82 F C 1.762 177.527 175.800 -0.057 0.000 1.096 82 F CA 2.302 60.297 58.000 -0.008 0.000 1.255 82 F CB -0.390 38.632 39.000 0.038 0.000 0.997 82 F HN 0.326 nan 8.300 nan 0.000 0.479 83 D N -0.487 120.026 120.400 0.189 0.000 2.144 83 D HA -0.211 4.430 4.640 0.001 0.000 0.200 83 D C 1.783 178.028 176.300 -0.092 0.000 0.978 83 D CA 1.106 55.135 54.000 0.049 0.000 0.833 83 D CB -0.935 39.916 40.800 0.084 0.000 0.961 83 D HN 0.371 nan 8.370 nan 0.000 0.470 84 Q N 0.162 119.916 119.800 -0.076 0.000 2.077 84 Q HA -0.137 4.204 4.340 0.001 0.000 0.206 84 Q C 2.545 178.412 176.000 -0.223 0.000 0.989 84 Q CA 0.884 56.615 55.803 -0.121 0.000 0.853 84 Q CB -0.617 28.078 28.738 -0.071 0.000 0.907 84 Q HN 0.376 nan 8.270 nan 0.000 0.418 85 L N 0.306 121.377 121.223 -0.253 0.000 2.012 85 L HA -0.159 4.182 4.340 0.001 0.000 0.210 85 L C 2.294 178.949 176.870 -0.358 0.000 1.073 85 L CA 1.378 56.015 54.840 -0.338 0.000 0.748 85 L CB -0.582 41.287 42.059 -0.317 0.000 0.891 85 L HN -0.048 nan 8.230 nan 0.000 0.431 86 V N -0.238 119.424 119.914 -0.420 0.000 2.255 86 V HA -0.364 3.756 4.120 0.001 0.000 0.247 86 V C 2.603 178.548 176.094 -0.248 0.000 1.051 86 V CA 2.305 64.430 62.300 -0.291 0.000 1.018 86 V CB -0.719 30.945 31.823 -0.265 0.000 0.641 86 V HN 0.586 nan 8.190 nan 0.000 0.445 87 Q N -0.745 118.912 119.800 -0.238 0.000 2.135 87 Q HA -0.245 4.096 4.340 0.001 0.000 0.204 87 Q C 2.440 178.304 176.000 -0.226 0.000 0.981 87 Q CA 1.772 57.443 55.803 -0.220 0.000 0.856 87 Q CB -0.202 28.446 28.738 -0.150 0.000 0.902 87 Q HN 0.474 nan 8.270 nan 0.000 0.425 88 R N 0.012 120.345 120.500 -0.278 0.000 2.090 88 R HA -0.023 4.317 4.340 0.001 0.000 0.228 88 R C 2.061 178.266 176.300 -0.159 0.000 1.110 88 R CA 1.168 57.070 56.100 -0.331 0.000 0.973 88 R CB -0.191 29.626 30.300 -0.805 0.000 0.869 88 R HN 0.242 nan 8.270 nan 0.000 0.440 89 A N 0.046 122.788 122.820 -0.131 0.000 2.014 89 A HA 0.019 4.340 4.320 0.001 0.000 0.218 89 A C 2.110 179.752 177.584 0.097 0.000 1.163 89 A CA 1.337 53.473 52.037 0.166 0.000 0.652 89 A CB -0.463 18.744 19.000 0.345 0.000 0.808 89 A HN 0.404 nan 8.150 nan 0.000 0.449 90 A N 0.144 122.730 122.820 -0.391 0.000 2.119 90 A HA 0.089 4.410 4.320 0.001 0.000 0.217 90 A C 0.904 178.364 177.584 -0.206 0.000 1.153 90 A CA 0.909 52.528 52.037 -0.696 0.000 0.692 90 A CB -0.339 18.110 19.000 -0.918 0.000 0.799 90 A HN 0.766 nan 8.150 nan 0.000 0.458 91 E N -1.106 119.069 120.200 -0.042 0.000 2.263 91 E HA 0.508 4.858 4.350 0.001 0.000 0.264 91 E C -0.354 176.254 176.600 0.014 0.000 0.923 91 E CA -0.698 55.703 56.400 0.001 0.000 0.802 91 E CB 1.077 30.792 29.700 0.026 0.000 1.228 91 E HN 0.251 nan 8.360 nan 0.000 0.417 92 E N 0.654 120.813 120.200 -0.068 0.000 2.042 92 E HA -0.004 4.347 4.350 0.001 0.000 0.189 92 E C 0.391 176.781 176.600 -0.350 0.000 0.974 92 E CA 1.078 57.404 56.400 -0.124 0.000 0.806 92 E CB 0.147 29.805 29.700 -0.070 0.000 0.769 92 E HN 0.570 nan 8.360 nan 0.000 0.451 93 K N 1.414 121.632 120.400 -0.304 0.000 2.274 93 K HA 0.363 4.683 4.320 0.001 0.000 0.262 93 K C -1.400 175.042 176.600 -0.264 0.000 0.961 93 K CA -0.462 55.628 56.287 -0.328 0.000 0.833 93 K CB 0.479 32.893 32.500 -0.143 0.000 1.102 93 K HN 0.186 nan 8.250 nan 0.000 0.436 94 H N 1.465 120.585 119.070 0.084 0.000 2.519 94 H HA 0.395 4.951 4.556 0.001 0.000 0.316 94 H C 1.659 177.129 175.328 0.237 0.000 1.065 94 H CA -0.175 55.970 56.048 0.162 0.000 1.264 94 H CB 1.965 31.890 29.762 0.272 0.000 1.413 94 H HN 0.818 nan 8.280 nan 0.000 0.465 95 K N 2.414 122.966 120.400 0.254 0.000 2.032 95 K HA -0.042 4.279 4.320 0.001 0.000 0.209 95 K C 1.145 177.871 176.600 0.211 0.000 1.048 95 K CA 1.807 58.211 56.287 0.195 0.000 0.927 95 K CB -0.661 31.893 32.500 0.090 0.000 0.712 95 K HN 0.792 nan 8.250 nan 0.000 0.441 96 E N -0.476 119.811 120.200 0.145 0.000 2.207 96 E HA 0.715 5.066 4.350 0.001 0.000 0.270 96 E C -0.301 176.346 176.600 0.078 0.000 0.927 96 E CA -0.532 55.831 56.400 -0.061 0.000 0.799 96 E CB 0.578 30.185 29.700 -0.155 0.000 1.172 96 E HN 0.952 nan 8.360 nan 0.000 0.404 97 F N -2.332 117.563 119.950 -0.091 0.000 2.773 97 F HA 0.661 5.188 4.527 0.000 0.000 0.314 97 F C -0.238 175.461 175.800 -0.168 0.000 1.160 97 F CA -1.491 56.477 58.000 -0.054 0.000 0.920 97 F CB 0.731 39.821 39.000 0.150 0.000 1.323 97 F HN 0.311 nan 8.300 nan 0.000 0.457 98 F N 0.116 120.262 119.950 0.327 0.000 2.530 98 F HA 0.254 4.782 4.527 0.000 0.000 0.292 98 F C 1.461 177.413 175.800 0.252 0.000 1.109 98 F CA 0.977 59.087 58.000 0.184 0.000 1.450 98 F CB 0.259 39.337 39.000 0.130 0.000 1.114 98 F HN 0.296 nan 8.300 nan 0.000 0.560 99 V N -2.508 117.750 119.914 0.572 0.000 3.279 99 V HA 0.205 4.325 4.120 0.001 0.000 0.213 99 V C 0.238 176.510 176.094 0.297 0.000 1.335 99 V CA 0.610 63.133 62.300 0.371 0.000 1.317 99 V CB 0.555 32.495 31.823 0.195 0.000 1.209 99 V HN 0.133 nan 8.190 nan 0.000 0.525 100 S N -0.297 115.410 115.700 0.013 0.000 2.661 100 S HA 0.354 4.824 4.470 0.001 0.000 0.285 100 S C 0.198 174.162 174.600 -1.060 0.000 1.138 100 S CA -0.345 57.510 58.200 -0.574 0.000 0.855 100 S CB 1.910 64.970 63.200 -0.233 0.000 1.136 100 S HN 0.357 nan 8.310 nan 0.000 0.484 101 E N 0.451 119.981 120.200 -1.116 0.000 2.478 101 E HA 0.002 4.352 4.350 0.001 0.000 0.198 101 E C -0.369 176.067 176.600 -0.274 0.000 1.046 101 E CA 0.563 56.593 56.400 -0.617 0.000 0.870 101 E CB -0.206 29.268 29.700 -0.378 0.000 0.818 101 E HN 0.658 nan 8.360 nan 0.000 0.527 102 D N 1.210 121.489 120.400 -0.202 0.000 2.500 102 D HA -0.008 4.633 4.640 0.001 0.000 0.217 102 D C 0.305 176.609 176.300 0.008 0.000 1.159 102 D CA 0.001 53.926 54.000 -0.124 0.000 0.828 102 D CB 0.240 40.974 40.800 -0.110 0.000 1.039 102 D HN 0.367 nan 8.370 nan 0.000 0.512 103 E N 1.791 122.035 120.200 0.073 0.000 2.467 103 E HA 0.002 4.352 4.350 0.001 0.000 0.264 103 E C -0.151 176.534 176.600 0.142 0.000 1.020 103 E CA 0.323 56.761 56.400 0.063 0.000 0.945 103 E CB 0.739 30.439 29.700 0.001 0.000 0.942 103 E HN -0.077 nan 8.360 nan 0.000 0.449 104 K N 2.376 122.789 120.400 0.022 0.000 2.123 104 K HA 0.273 4.593 4.320 0.001 0.000 0.259 104 K C -0.992 175.566 176.600 -0.068 0.000 0.960 104 K CA -0.728 55.611 56.287 0.087 0.000 0.872 104 K CB 0.931 33.477 32.500 0.077 0.000 1.079 104 K HN 0.432 nan 8.250 nan 0.000 0.440 105 Y N 0.793 121.191 120.300 0.164 0.000 2.361 105 Y HA 0.265 4.815 4.550 0.001 0.000 0.332 105 Y C -0.578 175.446 175.900 0.208 0.000 1.101 105 Y CA -0.606 57.587 58.100 0.155 0.000 1.137 105 Y CB 1.152 39.674 38.460 0.103 0.000 1.207 105 Y HN 0.446 nan 8.280 nan 0.000 0.463 106 Y N 4.208 124.613 120.300 0.175 0.000 2.354 106 Y HA 0.537 5.087 4.550 0.001 0.000 0.330 106 Y C -2.040 173.966 175.900 0.176 0.000 1.011 106 Y CA -1.737 56.404 58.100 0.069 0.000 1.099 106 Y CB 1.236 39.589 38.460 -0.178 0.000 1.179 106 Y HN 0.591 nan 8.280 nan 0.000 0.442 107 L N 7.013 128.053 121.223 -0.305 0.000 2.313 107 L HA 0.682 5.022 4.340 0.001 0.000 0.283 107 L C -1.249 175.337 176.870 -0.474 0.000 1.013 107 L CA -0.431 54.252 54.840 -0.262 0.000 0.816 107 L CB 1.148 43.146 42.059 -0.101 0.000 1.236 107 L HN 0.698 nan 8.230 nan 0.000 0.419 108 R N 4.001 124.347 120.500 -0.258 0.000 2.435 108 R HA 0.396 4.736 4.340 0.001 0.000 0.308 108 R C -0.622 175.737 176.300 0.099 0.000 0.975 108 R CA -0.388 55.656 56.100 -0.092 0.000 0.867 108 R CB 1.571 31.845 30.300 -0.043 0.000 1.171 108 R HN 0.892 nan 8.270 nan 0.000 0.470 109 S N 3.282 119.085 115.700 0.172 0.000 2.536 109 S HA 0.053 4.523 4.470 0.001 0.000 0.290 109 S C 0.014 174.713 174.600 0.164 0.000 1.302 109 S CA 0.382 58.732 58.200 0.249 0.000 1.037 109 S CB 0.238 63.641 63.200 0.338 0.000 0.804 109 S HN 0.422 nan 8.310 nan 0.000 0.506 110 L N 0.856 122.172 121.223 0.156 0.000 2.469 110 L HA 0.583 4.923 4.340 0.001 0.000 0.256 110 L C 0.668 177.585 176.870 0.079 0.000 1.006 110 L CA -1.141 53.761 54.840 0.103 0.000 0.832 110 L CB 1.657 43.780 42.059 0.106 0.000 1.421 110 L HN 0.736 nan 8.230 nan 0.000 0.410 111 G N -0.255 108.574 108.800 0.049 0.000 2.667 111 G HA2 0.210 4.170 3.960 0.001 0.000 0.250 111 G HA3 0.210 4.170 3.960 0.001 0.000 0.250 111 G C 0.637 175.548 174.900 0.018 0.000 1.212 111 G CA 0.043 45.160 45.100 0.027 0.000 0.874 111 G HN 0.891 nan 8.290 nan 0.000 0.561 112 E N -0.019 120.181 120.200 0.000 0.000 2.019 112 E HA -0.189 4.161 4.350 0.001 0.000 0.208 112 E C 0.405 177.008 176.600 0.004 0.000 1.030 112 E CA 1.199 57.595 56.400 -0.007 0.000 0.856 112 E CB -0.097 29.591 29.700 -0.020 0.000 0.781 112 E HN 0.390 nan 8.360 nan 0.000 0.471 113 D N 1.371 121.774 120.400 0.006 0.000 2.441 113 D HA 0.112 4.753 4.640 0.001 0.000 0.221 113 D C -2.027 174.283 176.300 0.018 0.000 1.156 113 D CA -2.879 51.127 54.000 0.010 0.000 0.896 113 D CB 1.254 42.059 40.800 0.008 0.000 1.028 113 D HN -0.122 nan 8.370 nan 0.000 0.509 114 P HA 0.009 nan 4.420 nan 0.000 0.247 114 P C 0.587 177.913 177.300 0.044 0.000 1.225 114 P CA 0.418 63.541 63.100 0.039 0.000 0.768 114 P CB -0.049 31.680 31.700 0.049 0.000 1.020 115 R N -2.090 118.430 120.500 0.033 0.000 2.312 115 R HA 0.337 4.678 4.340 0.001 0.000 0.205 115 R C 1.686 178.008 176.300 0.037 0.000 0.904 115 R CA 0.422 56.544 56.100 0.037 0.000 1.052 115 R CB -0.497 29.819 30.300 0.027 0.000 1.014 115 R HN 0.037 nan 8.270 nan 0.000 0.503 116 K N 0.774 121.193 120.400 0.031 0.000 2.474 116 K HA 0.150 4.471 4.320 0.001 0.000 0.202 116 K C -0.267 176.346 176.600 0.022 0.000 1.248 116 K CA 0.479 56.784 56.287 0.029 0.000 0.946 116 K CB 0.340 32.854 32.500 0.023 0.000 1.102 116 K HN 0.141 nan 8.250 nan 0.000 0.541 117 D N 0.582 120.991 120.400 0.015 0.000 2.350 117 D HA 0.393 5.033 4.640 0.001 0.000 0.245 117 D C -0.081 176.208 176.300 -0.019 0.000 1.036 117 D CA -0.409 53.590 54.000 -0.002 0.000 0.848 117 D CB 2.043 42.844 40.800 0.003 0.000 1.307 117 D HN 0.253 nan 8.370 nan 0.000 0.469 118 V N -1.084 118.784 119.914 -0.077 0.000 2.785 118 V HA 0.685 4.805 4.120 0.001 0.000 0.300 118 V C 0.485 176.547 176.094 -0.053 0.000 1.062 118 V CA -1.014 61.204 62.300 -0.137 0.000 1.029 118 V CB 0.901 32.487 31.823 -0.395 0.000 1.024 118 V HN 0.637 nan 8.190 nan 0.000 0.477 119 A N 2.775 125.583 122.820 -0.021 0.000 2.548 119 A HA 0.354 4.674 4.320 0.001 0.000 0.247 119 A C 0.117 177.751 177.584 0.082 0.000 1.067 119 A CA 0.436 52.505 52.037 0.053 0.000 0.757 119 A CB -0.358 18.694 19.000 0.086 0.000 0.996 119 A HN 1.064 nan 8.150 nan 0.000 0.504 120 D N 2.740 123.221 120.400 0.135 0.000 2.542 120 D HA 0.317 4.957 4.640 0.001 0.000 0.252 120 D C 0.960 177.392 176.300 0.221 0.000 1.222 120 D CA -0.641 53.490 54.000 0.218 0.000 0.895 120 D CB 0.645 41.572 40.800 0.210 0.000 1.207 120 D HN 0.163 nan 8.370 nan 0.000 0.558 121 I N 3.511 124.256 120.570 0.292 0.000 2.151 121 I HA -0.263 3.908 4.170 0.001 0.000 0.243 121 I C 2.308 178.585 176.117 0.266 0.000 1.080 121 I CA 1.205 62.716 61.300 0.353 0.000 1.339 121 I CB -0.650 37.546 38.000 0.327 0.000 1.039 121 I HN 0.516 nan 8.210 nan 0.000 0.409 122 R N 0.661 121.268 120.500 0.178 0.000 2.113 122 R HA -0.219 4.122 4.340 0.001 0.000 0.244 122 R C 2.186 178.516 176.300 0.050 0.000 1.142 122 R CA 1.740 57.886 56.100 0.077 0.000 0.953 122 R CB -0.271 30.035 30.300 0.010 0.000 0.860 122 R HN 0.450 nan 8.270 nan 0.000 0.438 123 K N -0.144 120.283 120.400 0.046 0.000 2.305 123 K HA -0.077 4.244 4.320 0.001 0.000 0.199 123 K C 1.832 178.388 176.600 -0.074 0.000 1.047 123 K CA 0.898 57.181 56.287 -0.007 0.000 0.976 123 K CB 0.231 32.732 32.500 0.003 0.000 0.765 123 K HN 0.284 nan 8.250 nan 0.000 0.474 124 Q N -0.944 118.803 119.800 -0.089 0.000 2.350 124 Q HA 0.147 4.487 4.340 0.001 0.000 0.225 124 Q C -0.437 175.050 176.000 -0.854 0.000 0.878 124 Q CA 0.224 55.787 55.803 -0.401 0.000 0.935 124 Q CB 0.729 29.273 28.738 -0.323 0.000 1.099 124 Q HN 0.104 nan 8.270 nan 0.000 0.527 125 F N -0.716 119.257 119.950 0.038 0.000 2.664 125 F HA 0.306 4.833 4.527 0.001 0.000 0.353 125 F C -2.258 173.565 175.800 0.038 0.000 1.498 125 F CA -1.888 56.112 58.000 -0.000 0.000 1.109 125 F CB 1.272 40.318 39.000 0.076 0.000 1.728 125 F HN -0.119 nan 8.300 nan 0.000 0.580 126 P HA -0.201 nan 4.420 nan 0.000 0.212 126 P C 2.056 179.409 177.300 0.089 0.000 1.178 126 P CA 1.186 64.323 63.100 0.062 0.000 0.915 126 P CB 0.433 32.135 31.700 0.003 0.000 0.788 127 L N -1.240 120.027 121.223 0.074 0.000 2.010 127 L HA -0.210 4.131 4.340 0.001 0.000 0.219 127 L C 2.512 179.488 176.870 0.176 0.000 1.077 127 L CA 1.836 56.730 54.840 0.090 0.000 0.773 127 L CB -1.820 40.267 42.059 0.047 0.000 0.892 127 L HN -0.018 nan 8.230 nan 0.000 0.436 128 L N -1.167 120.188 121.223 0.221 0.000 2.083 128 L HA -0.207 4.133 4.340 0.001 0.000 0.209 128 L C 2.598 179.733 176.870 0.443 0.000 1.083 128 L CA 0.918 55.970 54.840 0.354 0.000 0.752 128 L CB -0.522 41.654 42.059 0.195 0.000 0.899 128 L HN 0.256 nan 8.230 nan 0.000 0.433 129 K N 0.665 121.245 120.400 0.300 0.000 2.160 129 K HA -0.177 4.143 4.320 0.001 0.000 0.206 129 K C 1.819 178.457 176.600 0.063 0.000 1.047 129 K CA 1.490 57.876 56.287 0.165 0.000 0.930 129 K CB -0.548 32.003 32.500 0.085 0.000 0.720 129 K HN 0.404 nan 8.250 nan 0.000 0.450 130 G N 0.392 109.254 108.800 0.102 0.000 2.625 130 G HA2 -0.163 3.797 3.960 0.001 0.000 0.214 130 G HA3 -0.163 3.797 3.960 0.001 0.000 0.214 130 G C 0.874 175.804 174.900 0.050 0.000 1.132 130 G CA 0.469 45.596 45.100 0.046 0.000 0.782 130 G HN 0.308 nan 8.290 nan 0.000 0.538 131 D N -0.620 119.857 120.400 0.129 0.000 2.355 131 D HA 0.130 4.771 4.640 0.001 0.000 0.206 131 D C 0.685 176.880 176.300 -0.174 0.000 1.010 131 D CA -0.118 53.898 54.000 0.027 0.000 0.875 131 D CB 0.997 41.911 40.800 0.189 0.000 0.966 131 D HN 0.370 nan 8.370 nan 0.000 0.512 132 I N 1.607 122.092 120.570 -0.143 0.000 2.362 132 I HA 0.163 4.333 4.170 0.001 0.000 0.289 132 I C -0.731 175.206 176.117 -0.301 0.000 0.994 132 I CA -0.837 60.324 61.300 -0.232 0.000 1.158 132 I CB 0.794 38.719 38.000 -0.125 0.000 1.315 132 I HN -0.260 nan 8.210 nan 0.000 0.451 133 K N 6.818 127.068 120.400 -0.250 0.000 2.281 133 K HA 0.387 4.707 4.320 0.001 0.000 0.272 133 K C -1.395 175.123 176.600 -0.136 0.000 1.048 133 K CA -0.530 55.592 56.287 -0.275 0.000 0.898 133 K CB 0.704 33.073 32.500 -0.218 0.000 1.128 133 K HN 0.216 nan 8.250 nan 0.000 0.460 134 F N 3.142 122.988 119.950 -0.174 0.000 2.538 134 F HA 0.198 4.725 4.527 0.001 0.000 0.371 134 F C -1.673 173.937 175.800 -0.317 0.000 1.087 134 F CA -2.479 55.407 58.000 -0.189 0.000 1.250 134 F CB -0.356 38.596 39.000 -0.081 0.000 1.110 134 F HN 0.467 nan 8.300 nan 0.000 0.570 135 P HA -0.005 nan 4.420 nan 0.000 0.265 135 P C -0.316 176.595 177.300 -0.647 0.000 1.187 135 P CA -0.062 62.588 63.100 -0.749 0.000 0.766 135 P CB 0.275 31.075 31.700 -1.500 0.000 0.820 136 E N 2.578 122.449 120.200 -0.548 0.000 2.148 136 E HA 0.087 4.438 4.350 0.001 0.000 0.308 136 E C -0.391 176.131 176.600 -0.130 0.000 1.278 136 E CA -0.066 56.111 56.400 -0.372 0.000 1.368 136 E CB -0.485 29.077 29.700 -0.231 0.000 1.229 136 E HN 0.351 nan 8.360 nan 0.000 0.494 137 F N 1.029 120.780 119.950 -0.332 0.000 2.664 137 F HA 0.235 4.762 4.527 0.001 0.000 0.303 137 F C 0.074 175.719 175.800 -0.259 0.000 1.092 137 F CA -1.145 56.682 58.000 -0.288 0.000 1.305 137 F CB -0.440 38.186 39.000 -0.624 0.000 1.054 137 F HN 0.193 nan 8.300 nan 0.000 0.565 138 F N -2.043 117.688 119.950 -0.366 0.000 2.741 138 F HA 0.557 5.084 4.527 0.001 0.000 0.313 138 F C -0.831 174.849 175.800 -0.201 0.000 1.153 138 F CA -1.995 55.723 58.000 -0.470 0.000 0.931 138 F CB 0.799 39.028 39.000 -1.285 0.000 1.335 138 F HN -0.492 nan 8.300 nan 0.000 0.460 139 K N 1.504 121.904 120.400 -0.001 0.000 2.218 139 K HA 0.184 4.505 4.320 0.001 0.000 0.276 139 K C 0.551 177.189 176.600 0.063 0.000 1.022 139 K CA -0.322 55.961 56.287 -0.007 0.000 0.946 139 K CB 1.624 34.186 32.500 0.103 0.000 1.000 139 K HN 0.844 nan 8.250 nan 0.000 0.468 140 E N 2.238 122.423 120.200 -0.025 0.000 2.086 140 E HA -0.273 4.078 4.350 0.001 0.000 0.200 140 E C 1.390 178.119 176.600 0.215 0.000 1.012 140 E CA 1.872 58.303 56.400 0.052 0.000 0.812 140 E CB 0.024 29.715 29.700 -0.015 0.000 0.743 140 E HN 0.599 nan 8.360 nan 0.000 0.453 141 E N 1.130 121.434 120.200 0.172 0.000 2.171 141 E HA -0.250 4.100 4.350 0.001 0.000 0.197 141 E C 1.965 178.733 176.600 0.280 0.000 0.997 141 E CA 1.031 57.549 56.400 0.196 0.000 0.810 141 E CB -0.245 29.544 29.700 0.148 0.000 0.738 141 E HN 0.349 nan 8.360 nan 0.000 0.467 142 Q N -0.016 120.000 119.800 0.359 0.000 2.432 142 Q HA 0.044 4.385 4.340 0.001 0.000 0.205 142 Q C 0.206 176.530 176.000 0.539 0.000 0.945 142 Q CA -0.247 55.825 55.803 0.449 0.000 0.924 142 Q CB 0.031 29.106 28.738 0.561 0.000 1.016 142 Q HN 0.223 nan 8.270 nan 0.000 0.503 143 F N -0.099 120.120 119.950 0.449 0.000 2.602 143 F HA -0.124 4.403 4.527 0.001 0.000 0.367 143 F C 0.560 176.580 175.800 0.367 0.000 1.126 143 F CA 0.454 58.724 58.000 0.451 0.000 1.321 143 F CB 0.453 39.712 39.000 0.432 0.000 1.094 143 F HN -0.054 nan 8.300 nan 0.000 0.594 144 F N 2.651 122.020 119.950 -0.968 0.000 2.421 144 F HA 0.372 4.899 4.527 0.001 0.000 0.270 144 F C 0.077 175.382 175.800 -0.826 0.000 0.894 144 F CA 0.777 58.388 58.000 -0.649 0.000 1.128 144 F CB 0.095 38.904 39.000 -0.319 0.000 1.011 144 F HN 0.454 nan 8.300 nan 0.000 0.788 145 S N -0.427 114.691 115.700 -0.969 0.000 2.552 145 S HA 0.584 5.054 4.470 0.001 0.000 0.272 145 S C -1.599 172.898 174.600 -0.171 0.000 1.150 145 S CA -0.176 57.743 58.200 -0.468 0.000 0.849 145 S CB 1.174 64.250 63.200 -0.207 0.000 1.113 145 S HN 0.461 nan 8.310 nan 0.000 0.458 146 S N 1.837 117.579 115.700 0.070 0.000 2.594 146 S HA 0.821 5.292 4.470 0.001 0.000 0.296 146 S C -1.181 173.442 174.600 0.039 0.000 1.124 146 S CA -0.612 57.611 58.200 0.038 0.000 1.011 146 S CB 1.301 64.620 63.200 0.198 0.000 1.016 146 S HN 0.664 nan 8.310 nan 0.000 0.485 147 V N 3.332 123.209 119.914 -0.061 0.000 2.656 147 V HA 0.507 4.627 4.120 0.001 0.000 0.307 147 V C -0.769 175.317 176.094 -0.014 0.000 1.051 147 V CA -0.805 61.505 62.300 0.015 0.000 0.893 147 V CB 1.500 33.310 31.823 -0.023 0.000 0.999 147 V HN 0.935 nan 8.190 nan 0.000 0.426 148 F N 4.334 124.323 119.950 0.064 0.000 2.443 148 F HA 0.477 5.005 4.527 0.001 0.000 0.353 148 F C 0.992 176.788 175.800 -0.007 0.000 1.101 148 F CA -0.012 58.000 58.000 0.021 0.000 1.226 148 F CB 0.750 39.727 39.000 -0.038 0.000 1.140 148 F HN 0.281 nan 8.300 nan 0.000 0.557 149 R N 6.298 126.935 120.500 0.228 0.000 2.422 149 R HA 0.491 4.832 4.340 0.001 0.000 0.307 149 R C -1.305 175.073 176.300 0.129 0.000 1.004 149 R CA -0.537 55.647 56.100 0.139 0.000 0.882 149 R CB 1.494 31.886 30.300 0.153 0.000 1.164 149 R HN 0.622 nan 8.270 nan 0.000 0.489 150 I N 1.661 122.264 120.570 0.056 0.000 2.509 150 I HA 0.353 4.524 4.170 0.001 0.000 0.293 150 I C 0.033 176.220 176.117 0.116 0.000 1.020 150 I CA -0.487 60.821 61.300 0.013 0.000 1.088 150 I CB 2.229 40.198 38.000 -0.052 0.000 1.267 150 I HN 0.616 nan 8.210 nan 0.000 0.430 151 S N 2.769 118.538 115.700 0.114 0.000 2.556 151 S HA 0.518 4.988 4.470 0.001 0.000 0.271 151 S C -0.648 174.102 174.600 0.249 0.000 1.135 151 S CA -0.853 57.487 58.200 0.234 0.000 0.858 151 S CB 1.640 64.967 63.200 0.213 0.000 1.114 151 S HN 0.419 nan 8.310 nan 0.000 0.468 152 S N 3.102 118.980 115.700 0.296 0.000 2.563 152 S HA 0.330 4.800 4.470 0.001 0.000 0.284 152 S C -2.357 172.366 174.600 0.205 0.000 1.331 152 S CA -0.280 58.103 58.200 0.305 0.000 1.047 152 S CB -0.223 63.160 63.200 0.306 0.000 0.859 152 S HN 0.636 nan 8.310 nan 0.000 0.514 153 P HA 0.261 nan 4.420 nan 0.000 0.271 153 P C 0.786 178.140 177.300 0.089 0.000 1.218 153 P CA 0.354 63.535 63.100 0.136 0.000 0.780 153 P CB 0.304 32.091 31.700 0.145 0.000 0.901 154 G N 1.438 110.271 108.800 0.055 0.000 2.159 154 G HA2 -0.221 3.739 3.960 0.001 0.000 0.256 154 G HA3 -0.221 3.739 3.960 0.001 0.000 0.256 154 G C -0.180 174.727 174.900 0.012 0.000 0.977 154 G CA -0.363 44.757 45.100 0.033 0.000 0.652 154 G HN 0.578 nan 8.290 nan 0.000 0.531 155 L N 0.822 122.044 121.223 -0.001 0.000 2.290 155 L HA 0.565 4.905 4.340 0.001 0.000 0.284 155 L C 0.268 177.071 176.870 -0.112 0.000 1.078 155 L CA -0.328 54.478 54.840 -0.056 0.000 0.815 155 L CB 1.368 43.388 42.059 -0.066 0.000 1.162 155 L HN 0.342 nan 8.230 nan 0.000 0.435 156 Q N 4.756 124.481 119.800 -0.125 0.000 2.368 156 Q HA 0.484 4.825 4.340 0.001 0.000 0.263 156 Q C -0.850 175.009 176.000 -0.236 0.000 1.009 156 Q CA -0.572 55.153 55.803 -0.130 0.000 0.818 156 Q CB 1.603 30.315 28.738 -0.043 0.000 1.239 156 Q HN 0.686 nan 8.270 nan 0.000 0.464 157 L N 3.782 124.797 121.223 -0.347 0.000 2.305 157 L HA 0.473 4.814 4.340 0.001 0.000 0.281 157 L C 0.112 176.786 176.870 -0.328 0.000 1.085 157 L CA -0.754 53.727 54.840 -0.599 0.000 0.813 157 L CB -0.769 40.854 42.059 -0.727 0.000 1.157 157 L HN 0.870 nan 8.230 nan 0.000 0.436 158 W N 1.743 123.020 121.300 -0.037 0.000 2.073 158 W HA 0.478 5.139 4.660 0.000 0.000 0.358 158 W C 0.307 176.886 176.519 0.100 0.000 1.321 158 W CA -0.183 57.194 57.345 0.052 0.000 1.317 158 W CB -0.913 28.610 29.460 0.105 0.000 1.226 158 W HN 0.670 nan 8.180 nan 0.000 0.622 159 T N 3.282 118.106 114.554 0.449 0.000 2.817 159 T HA 0.249 4.600 4.350 0.001 0.000 0.293 159 T C -0.108 174.802 174.700 0.350 0.000 0.964 159 T CA -0.149 62.151 62.100 0.333 0.000 1.085 159 T CB -0.184 68.856 68.868 0.286 0.000 0.921 159 T HN 0.619 nan 8.240 nan 0.000 0.502 160 H N 1.052 120.227 119.070 0.174 0.000 3.017 160 H HA 0.466 5.023 4.556 0.001 0.000 0.346 160 H C -1.676 173.643 175.328 -0.016 0.000 1.286 160 H CA -1.091 55.004 56.048 0.078 0.000 1.120 160 H CB 0.994 30.765 29.762 0.017 0.000 1.860 160 H HN 0.666 nan 8.280 nan 0.000 0.542 161 Y N 0.068 120.295 120.300 -0.122 0.000 2.549 161 Y HA 0.636 5.186 4.550 0.001 0.000 0.339 161 Y C -1.092 174.817 175.900 0.016 0.000 1.053 161 Y CA -0.971 56.971 58.100 -0.263 0.000 1.105 161 Y CB 1.579 39.641 38.460 -0.664 0.000 1.258 161 Y HN 0.477 nan 8.280 nan 0.000 0.478 162 D N 0.723 121.219 120.400 0.160 0.000 2.392 162 D HA 0.369 5.009 4.640 0.001 0.000 0.246 162 D C 0.032 176.370 176.300 0.062 0.000 1.013 162 D CA -0.604 53.422 54.000 0.043 0.000 0.993 162 D CB 2.584 43.454 40.800 0.116 0.000 1.219 162 D HN 0.533 nan 8.370 nan 0.000 0.538 163 V N -0.078 119.792 119.914 -0.074 0.000 3.643 163 V HA 0.088 4.209 4.120 0.001 0.000 0.280 163 V C 0.556 176.625 176.094 -0.041 0.000 1.351 163 V CA 0.374 62.672 62.300 -0.004 0.000 1.073 163 V CB 0.028 31.860 31.823 0.015 0.000 0.863 163 V HN 0.367 nan 8.190 nan 0.000 0.436 164 M N -0.057 119.419 119.600 -0.208 0.000 2.471 164 M HA 0.451 4.931 4.480 0.001 0.000 0.309 164 M C -0.413 175.783 176.300 -0.174 0.000 1.186 164 M CA -0.405 54.759 55.300 -0.227 0.000 1.008 164 M CB 0.782 33.155 32.600 -0.379 0.000 1.551 164 M HN -0.006 nan 8.290 nan 0.000 0.477 165 D N 1.627 121.790 120.400 -0.396 0.000 2.360 165 D HA 0.330 4.970 4.640 0.001 0.000 0.242 165 D C -0.361 175.687 176.300 -0.420 0.000 1.184 165 D CA 0.407 54.050 54.000 -0.594 0.000 0.930 165 D CB 0.587 40.686 40.800 -1.169 0.000 1.161 165 D HN 0.510 nan 8.370 nan 0.000 0.447 166 N N 0.575 119.182 118.700 -0.154 0.000 2.600 166 N HA 0.120 4.860 4.740 0.001 0.000 0.272 166 N C -2.149 173.535 175.510 0.291 0.000 1.095 166 N CA -0.508 52.625 53.050 0.138 0.000 0.993 166 N CB 0.662 39.232 38.487 0.139 0.000 1.603 166 N HN 0.033 nan 8.380 nan 0.000 0.526 167 L N 3.091 124.500 121.223 0.309 0.000 2.259 167 L HA 0.427 4.767 4.340 0.001 0.000 0.288 167 L C -0.313 176.533 176.870 -0.040 0.000 1.051 167 L CA -0.763 54.180 54.840 0.172 0.000 0.824 167 L CB 0.218 42.346 42.059 0.113 0.000 1.206 167 L HN 0.614 nan 8.230 nan 0.000 0.429 168 L N 6.275 127.471 121.223 -0.046 0.000 2.369 168 L HA 0.370 4.711 4.340 0.001 0.000 0.279 168 L C -0.162 176.674 176.870 -0.055 0.000 1.108 168 L CA 0.471 55.261 54.840 -0.083 0.000 0.852 168 L CB 0.231 42.246 42.059 -0.072 0.000 1.169 168 L HN 0.374 nan 8.230 nan 0.000 0.452 169 I N 4.910 125.435 120.570 -0.075 0.000 2.330 169 I HA 0.246 4.416 4.170 0.001 0.000 0.289 169 I C -0.261 175.835 176.117 -0.035 0.000 1.001 169 I CA -0.707 60.559 61.300 -0.057 0.000 1.193 169 I CB 1.420 39.377 38.000 -0.072 0.000 1.345 169 I HN 0.582 nan 8.210 nan 0.000 0.461 170 Q N 5.295 125.080 119.800 -0.025 0.000 2.344 170 Q HA 0.191 4.531 4.340 0.001 0.000 0.253 170 Q C 0.166 176.155 176.000 -0.018 0.000 1.050 170 Q CA 0.097 55.893 55.803 -0.012 0.000 0.912 170 Q CB 1.340 30.072 28.738 -0.010 0.000 1.258 170 Q HN 0.626 nan 8.270 nan 0.000 0.443 171 V N 2.687 122.607 119.914 0.010 0.000 2.649 171 V HA 0.095 4.215 4.120 0.001 0.000 0.248 171 V C 0.430 176.530 176.094 0.009 0.000 1.054 171 V CA 1.296 63.583 62.300 -0.021 0.000 1.073 171 V CB 0.435 32.269 31.823 0.018 0.000 0.699 171 V HN 0.743 nan 8.190 nan 0.000 0.463 172 T N -0.822 113.758 114.554 0.044 0.000 3.172 172 T HA 0.577 4.928 4.350 0.001 0.000 0.320 172 T C -0.338 174.360 174.700 -0.002 0.000 1.085 172 T CA 0.213 62.344 62.100 0.051 0.000 1.052 172 T CB 1.244 70.194 68.868 0.137 0.000 1.107 172 T HN 0.809 nan 8.240 nan 0.000 0.458 173 G N 3.081 111.895 108.800 0.022 0.000 2.707 173 G HA2 -0.082 3.878 3.960 0.001 0.000 0.686 173 G HA3 -0.082 3.878 3.960 0.001 0.000 0.686 173 G C -1.132 173.773 174.900 0.010 0.000 1.315 173 G CA -0.922 44.188 45.100 0.016 0.000 0.832 173 G HN 0.740 nan 8.290 nan 0.000 0.573 174 K N 0.404 120.816 120.400 0.020 0.000 2.172 174 K HA 0.527 4.848 4.320 0.001 0.000 0.276 174 K C 0.005 176.612 176.600 0.012 0.000 1.013 174 K CA -0.528 55.771 56.287 0.019 0.000 0.913 174 K CB 1.697 34.214 32.500 0.029 0.000 1.055 174 K HN 0.609 nan 8.250 nan 0.000 0.461 175 K N 3.024 123.430 120.400 0.011 0.000 2.565 175 K HA 0.203 4.523 4.320 0.001 0.000 0.249 175 K C -1.269 175.339 176.600 0.014 0.000 0.958 175 K CA -0.690 55.602 56.287 0.009 0.000 0.806 175 K CB 1.707 34.209 32.500 0.003 0.000 1.194 175 K HN 0.508 nan 8.250 nan 0.000 0.434 176 R N 3.348 123.859 120.500 0.018 0.000 2.368 176 R HA 0.487 4.827 4.340 0.001 0.000 0.302 176 R C -1.339 174.975 176.300 0.023 0.000 1.002 176 R CA -0.522 55.591 56.100 0.022 0.000 0.929 176 R CB 1.330 31.648 30.300 0.029 0.000 1.073 176 R HN 0.322 nan 8.270 nan 0.000 0.464 177 V N 5.479 125.403 119.914 0.018 0.000 2.588 177 V HA 0.396 4.516 4.120 0.001 0.000 0.304 177 V C -0.390 175.706 176.094 0.002 0.000 1.042 177 V CA -0.841 61.474 62.300 0.025 0.000 0.877 177 V CB 1.672 33.506 31.823 0.018 0.000 0.996 177 V HN 0.662 nan 8.190 nan 0.000 0.425 178 V N 4.104 124.020 119.914 0.002 0.000 2.715 178 V HA 0.902 5.022 4.120 0.001 0.000 0.310 178 V C -1.076 174.944 176.094 -0.122 0.000 1.054 178 V CA -0.571 61.669 62.300 -0.099 0.000 0.928 178 V CB 1.748 33.483 31.823 -0.146 0.000 1.007 178 V HN 0.649 nan 8.190 nan 0.000 0.437 179 L N 4.251 125.347 121.223 -0.213 0.000 2.371 179 L HA 0.747 5.087 4.340 0.001 0.000 0.262 179 L C -1.070 175.678 176.870 -0.204 0.000 1.006 179 L CA -0.146 54.668 54.840 -0.044 0.000 0.818 179 L CB 2.276 44.420 42.059 0.141 0.000 1.354 179 L HN 0.673 nan 8.230 nan 0.000 0.415 180 F N -0.084 120.112 119.950 0.411 0.000 2.518 180 F HA 0.492 5.019 4.527 0.001 0.000 0.323 180 F C 0.561 176.417 175.800 0.095 0.000 1.129 180 F CA -0.737 57.443 58.000 0.299 0.000 0.920 180 F CB 2.120 41.232 39.000 0.186 0.000 1.160 180 F HN 0.414 nan 8.300 nan 0.000 0.440 181 S N 3.797 119.397 115.700 -0.166 0.000 2.550 181 S HA 0.043 4.514 4.470 0.001 0.000 0.285 181 S C -1.561 172.701 174.600 -0.563 0.000 1.326 181 S CA -0.659 56.852 58.200 -1.150 0.000 1.037 181 S CB 0.819 63.590 63.200 -0.715 0.000 0.838 181 S HN 0.425 nan 8.310 nan 0.000 0.519 182 P HA -0.046 nan 4.420 nan 0.000 0.216 182 P C 1.050 178.201 177.300 -0.248 0.000 1.150 182 P CA 1.284 64.112 63.100 -0.454 0.000 0.837 182 P CB 0.012 31.357 31.700 -0.592 0.000 0.786 183 R N -0.736 119.576 120.500 -0.312 0.000 2.285 183 R HA -0.072 4.268 4.340 0.001 0.000 0.213 183 R C 0.796 176.983 176.300 -0.188 0.000 1.068 183 R CA 0.836 56.787 56.100 -0.247 0.000 1.004 183 R CB -0.628 29.545 30.300 -0.211 0.000 0.873 183 R HN 0.170 nan 8.270 nan 0.000 0.467 184 D N 0.123 120.453 120.400 -0.117 0.000 2.325 184 D HA 0.113 4.753 4.640 0.001 0.000 0.234 184 D C 1.231 177.392 176.300 -0.231 0.000 1.122 184 D CA 0.080 54.037 54.000 -0.070 0.000 0.850 184 D CB 0.337 41.197 40.800 0.100 0.000 0.921 184 D HN 0.182 nan 8.370 nan 0.000 0.513 185 A N 1.033 123.711 122.820 -0.237 0.000 1.940 185 A HA -0.239 4.081 4.320 0.001 0.000 0.219 185 A C 2.093 179.474 177.584 -0.338 0.000 1.176 185 A CA 1.418 53.291 52.037 -0.275 0.000 0.631 185 A CB -0.497 18.430 19.000 -0.121 0.000 0.814 185 A HN 0.369 nan 8.150 nan 0.000 0.446 186 Q N -1.453 118.087 119.800 -0.433 0.000 2.291 186 Q HA -0.200 4.140 4.340 0.001 0.000 0.206 186 Q C 1.153 176.880 176.000 -0.455 0.000 0.976 186 Q CA 1.736 57.258 55.803 -0.469 0.000 0.875 186 Q CB -0.528 27.887 28.738 -0.539 0.000 0.927 186 Q HN 0.724 nan 8.270 nan 0.000 0.450 187 Y N 0.274 120.462 120.300 -0.186 0.000 2.482 187 Y HA 0.253 4.804 4.550 0.001 0.000 0.270 187 Y C 1.773 177.704 175.900 0.052 0.000 1.152 187 Y CA 0.011 58.052 58.100 -0.098 0.000 1.292 187 Y CB 0.267 38.661 38.460 -0.110 0.000 1.070 187 Y HN 0.019 nan 8.280 nan 0.000 0.528 188 L N -1.691 119.529 121.223 -0.004 0.000 2.585 188 L HA 0.064 4.405 4.340 0.001 0.000 0.226 188 L C -0.382 176.563 176.870 0.126 0.000 1.113 188 L CA 0.006 54.831 54.840 -0.024 0.000 0.876 188 L CB -0.083 41.681 42.059 -0.492 0.000 1.072 188 L HN 0.128 nan 8.230 nan 0.000 0.468 189 Y N -0.801 119.407 120.300 -0.154 0.000 3.004 189 Y HA -0.200 4.350 4.550 0.001 0.000 0.160 189 Y C -0.164 175.671 175.900 -0.109 0.000 1.739 189 Y CA -0.467 57.567 58.100 -0.110 0.000 0.959 189 Y CB -2.015 36.356 38.460 -0.150 0.000 1.460 189 Y HN -0.028 nan 8.280 nan 0.000 0.385 190 L N 1.303 122.526 121.223 0.000 0.000 2.371 190 L HA 0.635 4.975 4.340 0.001 0.000 0.272 190 L C 0.519 177.414 176.870 0.042 0.000 1.124 190 L CA -0.098 54.750 54.840 0.014 0.000 0.816 190 L CB 1.038 43.117 42.059 0.033 0.000 1.129 190 L HN 0.327 nan 8.230 nan 0.000 0.448 191 K N 2.235 122.653 120.400 0.031 0.000 2.604 191 K HA 0.671 4.991 4.320 0.001 0.000 0.247 191 K C 0.450 177.029 176.600 -0.035 0.000 0.956 191 K CA -0.175 56.131 56.287 0.033 0.000 0.896 191 K CB 0.506 33.073 32.500 0.111 0.000 1.131 191 K HN 1.113 nan 8.250 nan 0.000 0.440 192 G N 1.022 109.817 108.800 -0.007 0.000 2.574 192 G HA2 -0.322 3.639 3.960 0.001 0.000 0.286 192 G HA3 -0.322 3.639 3.960 0.001 0.000 0.286 192 G C 1.375 176.279 174.900 0.006 0.000 1.212 192 G CA 1.796 46.880 45.100 -0.026 0.000 0.979 192 G HN 2.027 nan 8.290 nan 0.000 0.557 193 T N -0.754 113.726 114.554 -0.123 0.000 3.129 193 T HA 0.419 4.770 4.350 0.001 0.000 0.251 193 T C 0.696 175.335 174.700 -0.100 0.000 1.117 193 T CA 1.433 63.414 62.100 -0.197 0.000 1.034 193 T CB -0.019 68.470 68.868 -0.632 0.000 0.968 193 T HN 0.604 nan 8.240 nan 0.000 0.526 194 K N 1.541 121.802 120.400 -0.233 0.000 2.281 194 K HA 0.651 4.972 4.320 0.001 0.000 0.242 194 K C -0.473 175.947 176.600 -0.300 0.000 0.971 194 K CA -0.645 55.374 56.287 -0.447 0.000 0.834 194 K CB 1.918 33.648 32.500 -1.284 0.000 1.181 194 K HN 0.195 nan 8.250 nan 0.000 0.435 195 S N -0.231 115.329 115.700 -0.235 0.000 2.568 195 S HA 0.248 4.718 4.470 0.001 0.000 0.302 195 S C 0.311 174.966 174.600 0.092 0.000 1.082 195 S CA -0.559 57.593 58.200 -0.079 0.000 1.009 195 S CB 1.357 64.478 63.200 -0.131 0.000 1.069 195 S HN 0.523 nan 8.310 nan 0.000 0.500 196 E N 1.309 121.509 120.200 -0.001 0.000 2.481 196 E HA 0.059 4.409 4.350 0.001 0.000 0.195 196 E C -0.123 176.218 176.600 -0.431 0.000 1.047 196 E CA 0.341 56.690 56.400 -0.084 0.000 0.867 196 E CB 0.171 29.774 29.700 -0.162 0.000 0.858 196 E HN 0.466 nan 8.360 nan 0.000 0.513 197 V N 3.160 122.709 119.914 -0.609 0.000 2.153 197 V HA -0.004 4.117 4.120 0.001 0.000 0.250 197 V C 1.555 177.459 176.094 -0.317 0.000 1.334 197 V CA 0.135 61.993 62.300 -0.737 0.000 1.249 197 V CB -0.419 30.670 31.823 -1.223 0.000 1.371 197 V HN 0.299 nan 8.190 nan 0.000 0.498 198 L N 1.292 122.445 121.223 -0.117 0.000 2.010 198 L HA -0.182 4.159 4.340 0.001 0.000 0.219 198 L C 1.532 178.403 176.870 0.002 0.000 1.077 198 L CA 1.741 56.591 54.840 0.016 0.000 0.773 198 L CB -0.231 41.845 42.059 0.028 0.000 0.892 198 L HN 0.681 nan 8.230 nan 0.000 0.436 199 N N 0.327 119.004 118.700 -0.038 0.000 2.801 199 N HA 0.115 4.856 4.740 0.001 0.000 0.235 199 N C 0.886 176.384 175.510 -0.020 0.000 1.069 199 N CA -0.156 52.892 53.050 -0.004 0.000 0.946 199 N CB 0.478 38.972 38.487 0.012 0.000 1.212 199 N HN 0.285 nan 8.380 nan 0.000 0.509 200 I N -1.054 119.537 120.570 0.034 0.000 2.493 200 I HA -0.052 4.118 4.170 0.001 0.000 0.254 200 I C 0.775 177.052 176.117 0.268 0.000 1.160 200 I CA 0.989 62.382 61.300 0.156 0.000 1.445 200 I CB 0.076 38.286 38.000 0.350 0.000 1.086 200 I HN 0.065 nan 8.210 nan 0.000 0.433 201 D N 1.430 121.934 120.400 0.174 0.000 2.084 201 D HA -0.147 4.493 4.640 0.001 0.000 0.196 201 D C 0.940 177.323 176.300 0.140 0.000 0.985 201 D CA 1.458 55.553 54.000 0.158 0.000 0.826 201 D CB -0.249 40.617 40.800 0.110 0.000 0.978 201 D HN 0.512 nan 8.370 nan 0.000 0.456 202 N N 0.476 119.236 118.700 0.099 0.000 2.904 202 N HA 0.182 4.922 4.740 0.001 0.000 0.257 202 N C -2.732 172.814 175.510 0.061 0.000 1.363 202 N CA -1.318 51.779 53.050 0.078 0.000 0.856 202 N CB 1.382 39.901 38.487 0.053 0.000 1.166 202 N HN -0.086 nan 8.380 nan 0.000 0.499 203 P HA 0.091 nan 4.420 nan 0.000 0.277 203 P C -0.908 176.421 177.300 0.048 0.000 1.240 203 P CA -0.154 62.967 63.100 0.034 0.000 0.798 203 P CB 1.073 32.816 31.700 0.071 0.000 0.979 204 D N 2.212 122.633 120.400 0.035 0.000 2.470 204 D HA 0.073 4.713 4.640 0.001 0.000 0.226 204 D C 1.047 177.324 176.300 -0.037 0.000 1.196 204 D CA -0.113 53.872 54.000 -0.026 0.000 0.979 204 D CB -0.465 40.270 40.800 -0.109 0.000 1.059 204 D HN 0.207 nan 8.370 nan 0.000 0.515 205 L N 2.228 123.461 121.223 0.017 0.000 2.551 205 L HA 0.002 4.342 4.340 0.001 0.000 0.228 205 L C 2.213 179.083 176.870 0.001 0.000 1.153 205 L CA 0.490 55.359 54.840 0.049 0.000 0.851 205 L CB -0.234 41.869 42.059 0.073 0.000 0.959 205 L HN 0.340 nan 8.230 nan 0.000 0.451 206 A N 0.198 122.984 122.820 -0.058 0.000 1.903 206 A HA -0.120 4.201 4.320 0.001 0.000 0.213 206 A C 2.401 179.900 177.584 -0.141 0.000 1.185 206 A CA 1.041 53.035 52.037 -0.072 0.000 0.628 206 A CB -0.124 18.832 19.000 -0.072 0.000 0.830 206 A HN 0.251 nan 8.150 nan 0.000 0.446 207 K N -1.937 118.283 120.400 -0.300 0.000 2.167 207 K HA -0.024 4.296 4.320 0.001 0.000 0.203 207 K C -0.529 175.665 176.600 -0.677 0.000 1.052 207 K CA 0.805 56.754 56.287 -0.564 0.000 0.956 207 K CB 0.019 31.982 32.500 -0.896 0.000 0.735 207 K HN 0.506 nan 8.250 nan 0.000 0.451 208 Y N -0.340 119.841 120.300 -0.198 0.000 2.495 208 Y HA 0.284 4.835 4.550 0.001 0.000 0.362 208 Y C -2.219 173.680 175.900 -0.002 0.000 0.956 208 Y CA -2.897 54.967 58.100 -0.395 0.000 1.127 208 Y CB 0.751 38.725 38.460 -0.810 0.000 1.173 208 Y HN 0.067 nan 8.280 nan 0.000 0.639 209 P HA -0.245 nan 4.420 nan 0.000 0.217 209 P C 1.555 179.026 177.300 0.284 0.000 1.162 209 P CA 1.597 64.826 63.100 0.215 0.000 0.901 209 P CB 0.391 32.200 31.700 0.182 0.000 0.793 210 L N -2.568 118.927 121.223 0.453 0.000 2.362 210 L HA -0.082 4.258 4.340 0.001 0.000 0.219 210 L C 2.278 179.356 176.870 0.348 0.000 1.134 210 L CA 1.281 56.350 54.840 0.382 0.000 0.807 210 L CB -1.980 40.310 42.059 0.386 0.000 0.927 210 L HN 0.003 nan 8.230 nan 0.000 0.447 211 F N 1.123 121.240 119.950 0.278 0.000 2.202 211 F HA -0.254 4.274 4.527 0.001 0.000 0.301 211 F C 2.458 178.245 175.800 -0.022 0.000 1.082 211 F CA 1.209 59.266 58.000 0.095 0.000 1.313 211 F CB 0.191 39.191 39.000 -0.000 0.000 1.024 211 F HN 0.067 nan 8.300 nan 0.000 0.495 212 S N 0.471 116.174 115.700 0.005 0.000 2.402 212 S HA -0.248 4.222 4.470 0.001 0.000 0.233 212 S C 1.330 175.770 174.600 -0.266 0.000 1.030 212 S CA 1.655 59.793 58.200 -0.103 0.000 1.003 212 S CB -0.542 62.652 63.200 -0.009 0.000 0.813 212 S HN 0.529 nan 8.310 nan 0.000 0.477 213 K N 1.086 121.229 120.400 -0.427 0.000 2.827 213 K HA 0.570 4.891 4.320 0.001 0.000 0.222 213 K C -0.373 175.705 176.600 -0.871 0.000 1.114 213 K CA -0.224 55.687 56.287 -0.627 0.000 1.206 213 K CB 0.276 32.384 32.500 -0.653 0.000 1.035 213 K HN 0.159 nan 8.250 nan 0.000 0.464 214 A N 1.139 123.628 122.820 -0.553 0.000 2.273 214 A HA 0.555 4.876 4.320 0.001 0.000 0.315 214 A C 0.043 177.595 177.584 -0.053 0.000 1.256 214 A CA -0.829 51.039 52.037 -0.283 0.000 0.851 214 A CB 0.587 19.362 19.000 -0.375 0.000 1.172 214 A HN 0.590 nan 8.150 nan 0.000 0.508 215 R N 3.144 123.678 120.500 0.057 0.000 2.413 215 R HA 0.322 4.662 4.340 0.001 0.000 0.333 215 R C 0.292 176.633 176.300 0.069 0.000 1.074 215 R CA 0.212 56.328 56.100 0.028 0.000 0.982 215 R CB -0.783 29.526 30.300 0.016 0.000 0.981 215 R HN 0.880 nan 8.270 nan 0.000 0.452 216 R N 2.545 123.007 120.500 -0.064 0.000 2.205 216 R HA 0.269 4.609 4.340 0.001 0.000 0.342 216 R C -1.185 174.892 176.300 -0.372 0.000 1.058 216 R CA -0.572 55.368 56.100 -0.266 0.000 0.904 216 R CB 0.208 30.361 30.300 -0.245 0.000 1.089 216 R HN 0.599 nan 8.270 nan 0.000 0.471 217 Y N 1.698 121.837 120.300 -0.268 0.000 2.511 217 Y HA 0.055 4.605 4.550 0.001 0.000 0.332 217 Y C 0.649 176.397 175.900 -0.253 0.000 1.177 217 Y CA 0.337 58.324 58.100 -0.189 0.000 1.422 217 Y CB 0.831 39.260 38.460 -0.051 0.000 1.271 217 Y HN 0.635 nan 8.280 nan 0.000 0.550 218 E N 2.388 122.530 120.200 -0.097 0.000 2.331 218 E HA 0.679 5.029 4.350 0.001 0.000 0.275 218 E C -1.629 174.949 176.600 -0.037 0.000 0.895 218 E CA -0.753 55.574 56.400 -0.123 0.000 0.753 218 E CB 1.374 30.904 29.700 -0.283 0.000 1.216 218 E HN 0.787 nan 8.360 nan 0.000 0.434 219 C N 0.351 119.642 119.300 -0.014 0.000 3.318 219 C HA 0.835 5.295 4.460 0.001 0.000 0.322 219 C C -0.848 174.149 174.990 0.012 0.000 1.398 219 C CA -0.783 58.239 59.018 0.007 0.000 1.339 219 C CB 1.393 29.137 27.740 0.007 0.000 1.668 219 C HN 0.535 nan 8.230 nan 0.000 0.462 220 S N 1.007 116.718 115.700 0.018 0.000 2.561 220 S HA 0.736 5.207 4.470 0.001 0.000 0.303 220 S C -1.075 173.534 174.600 0.016 0.000 1.110 220 S CA -0.329 57.882 58.200 0.019 0.000 1.034 220 S CB 1.063 64.278 63.200 0.025 0.000 1.010 220 S HN 0.629 nan 8.310 nan 0.000 0.482 221 L N 4.191 125.421 121.223 0.012 0.000 2.264 221 L HA 0.472 4.812 4.340 0.001 0.000 0.289 221 L C 0.522 177.397 176.870 0.008 0.000 1.044 221 L CA -0.082 54.762 54.840 0.008 0.000 0.807 221 L CB 0.902 42.963 42.059 0.003 0.000 1.192 221 L HN 0.633 nan 8.230 nan 0.000 0.425 222 E N 1.892 122.096 120.200 0.006 0.000 2.250 222 E HA 0.555 4.905 4.350 0.001 0.000 0.265 222 E C -0.292 176.307 176.600 -0.002 0.000 1.033 222 E CA -1.051 55.353 56.400 0.006 0.000 0.888 222 E CB 1.188 30.892 29.700 0.007 0.000 1.151 222 E HN 0.604 nan 8.360 nan 0.000 0.412 223 A N 0.596 123.415 122.820 -0.001 0.000 2.591 223 A HA 0.263 4.584 4.320 0.001 0.000 0.244 223 A C 1.269 178.836 177.584 -0.028 0.000 1.031 223 A CA 1.197 53.226 52.037 -0.013 0.000 0.767 223 A CB -0.863 18.134 19.000 -0.005 0.000 0.942 223 A HN 0.882 nan 8.150 nan 0.000 0.514 224 G N 2.120 110.892 108.800 -0.047 0.000 2.241 224 G HA2 -0.197 3.764 3.960 0.001 0.000 0.244 224 G HA3 -0.197 3.764 3.960 0.001 0.000 0.244 224 G C 0.003 174.879 174.900 -0.040 0.000 0.998 224 G CA 0.321 45.387 45.100 -0.057 0.000 0.621 224 G HN 0.847 nan 8.290 nan 0.000 0.519 225 D N 0.354 120.740 120.400 -0.023 0.000 2.372 225 D HA 0.510 5.151 4.640 0.001 0.000 0.243 225 D C 0.240 176.534 176.300 -0.011 0.000 1.121 225 D CA 0.150 54.145 54.000 -0.009 0.000 0.898 225 D CB 1.906 42.707 40.800 0.001 0.000 1.202 225 D HN 0.167 nan 8.370 nan 0.000 0.428 226 V N 2.834 122.752 119.914 0.006 0.000 2.448 226 V HA 0.257 4.377 4.120 0.001 0.000 0.295 226 V C -0.454 175.671 176.094 0.050 0.000 1.025 226 V CA -0.876 61.432 62.300 0.015 0.000 0.859 226 V CB 1.859 33.690 31.823 0.012 0.000 0.988 226 V HN 0.293 nan 8.190 nan 0.000 0.431 227 L N 6.201 127.449 121.223 0.041 0.000 2.280 227 L HA 0.593 4.933 4.340 0.001 0.000 0.287 227 L C -0.766 176.174 176.870 0.117 0.000 1.023 227 L CA -0.144 54.726 54.840 0.051 0.000 0.819 227 L CB 0.999 43.049 42.059 -0.016 0.000 1.212 227 L HN 0.546 nan 8.230 nan 0.000 0.420 228 F N 6.794 126.760 119.950 0.027 0.000 2.456 228 F HA 0.525 5.052 4.527 0.001 0.000 0.358 228 F C -0.383 175.373 175.800 -0.074 0.000 1.095 228 F CA -0.757 57.288 58.000 0.074 0.000 1.216 228 F CB 0.387 39.530 39.000 0.239 0.000 1.125 228 F HN 0.355 nan 8.300 nan 0.000 0.549 229 I N 8.578 128.716 120.570 -0.719 0.000 2.466 229 I HA 0.254 4.424 4.170 0.001 0.000 0.279 229 I C -2.446 173.063 176.117 -1.014 0.000 1.033 229 I CA -2.100 58.691 61.300 -0.849 0.000 1.123 229 I CB 1.355 39.049 38.000 -0.510 0.000 1.237 229 I HN 0.389 nan 8.210 nan 0.000 0.460 230 P HA 0.036 nan 4.420 nan 0.000 0.268 230 P C 0.021 177.170 177.300 -0.252 0.000 1.208 230 P CA -0.096 62.552 63.100 -0.754 0.000 0.777 230 P CB 0.627 31.959 31.700 -0.613 0.000 0.875 231 A N 2.952 125.673 122.820 -0.165 0.000 2.520 231 A HA 0.246 4.567 4.320 0.001 0.000 0.235 231 A C 1.144 178.736 177.584 0.014 0.000 1.065 231 A CA 0.265 52.273 52.037 -0.050 0.000 0.764 231 A CB -0.996 17.964 19.000 -0.066 0.000 1.002 231 A HN 0.766 nan 8.150 nan 0.000 0.502 232 L N -2.615 118.607 121.223 -0.003 0.000 4.029 232 L HA -0.207 4.133 4.340 0.001 0.000 0.394 232 L C -0.007 176.618 176.870 -0.407 0.000 0.733 232 L CA 0.780 55.449 54.840 -0.285 0.000 2.638 232 L CB -1.940 39.877 42.059 -0.403 0.000 1.037 232 L HN 0.794 nan 8.230 nan 0.000 0.655 233 W N 1.421 122.558 121.300 -0.272 0.000 2.308 233 W HA 0.378 5.038 4.660 0.001 0.000 0.324 233 W C 0.586 177.073 176.519 -0.053 0.000 1.387 233 W CA 0.016 57.253 57.345 -0.179 0.000 1.250 233 W CB -0.060 29.292 29.460 -0.180 0.000 1.257 233 W HN -0.177 nan 8.180 nan 0.000 0.554 234 F N 4.924 125.039 119.950 0.276 0.000 2.484 234 F HA 0.145 4.672 4.527 0.001 0.000 0.360 234 F C 1.176 177.165 175.800 0.315 0.000 1.101 234 F CA 0.125 58.282 58.000 0.262 0.000 1.251 234 F CB 0.339 39.515 39.000 0.293 0.000 1.132 234 F HN 0.289 nan 8.300 nan 0.000 0.570 235 H N 0.759 119.937 119.070 0.180 0.000 2.895 235 H HA 0.479 5.035 4.556 0.001 0.000 0.373 235 H C -1.793 173.589 175.328 0.090 0.000 1.174 235 H CA -1.471 54.630 56.048 0.088 0.000 1.144 235 H CB 1.684 31.436 29.762 -0.015 0.000 1.793 235 H HN 0.621 nan 8.280 nan 0.000 0.551 236 N N 0.989 119.810 118.700 0.202 0.000 2.430 236 N HA 0.396 5.136 4.740 0.001 0.000 0.290 236 N C -1.459 174.122 175.510 0.118 0.000 1.063 236 N CA -0.680 52.467 53.050 0.162 0.000 0.883 236 N CB 2.164 40.782 38.487 0.219 0.000 1.465 236 N HN 0.635 nan 8.380 nan 0.000 0.493 237 V N 2.154 122.113 119.914 0.074 0.000 2.604 237 V HA 0.693 4.814 4.120 0.001 0.000 0.305 237 V C -0.642 175.438 176.094 -0.022 0.000 1.043 237 V CA -0.574 61.748 62.300 0.036 0.000 0.888 237 V CB 1.293 33.146 31.823 0.050 0.000 0.995 237 V HN 0.569 nan 8.190 nan 0.000 0.429 238 I N 3.826 124.391 120.570 -0.007 0.000 2.433 238 I HA 0.393 4.563 4.170 0.001 0.000 0.292 238 I C 0.314 176.424 176.117 -0.012 0.000 1.001 238 I CA -0.448 60.839 61.300 -0.021 0.000 1.119 238 I CB 2.150 40.152 38.000 0.003 0.000 1.289 238 I HN 0.770 nan 8.210 nan 0.000 0.438 239 S N 4.486 120.174 115.700 -0.021 0.000 2.405 239 S HA 0.148 4.619 4.470 0.001 0.000 0.291 239 S C 0.992 175.606 174.600 0.023 0.000 1.137 239 S CA -0.301 57.899 58.200 -0.001 0.000 1.061 239 S CB 0.218 63.418 63.200 -0.000 0.000 1.001 239 S HN 0.620 nan 8.310 nan 0.000 0.507 240 E N 3.300 123.516 120.200 0.027 0.000 2.028 240 E HA -0.063 4.287 4.350 0.001 0.000 0.191 240 E C 0.705 177.340 176.600 0.058 0.000 0.988 240 E CA 1.020 57.443 56.400 0.039 0.000 0.799 240 E CB 0.154 29.876 29.700 0.036 0.000 0.755 240 E HN 0.741 nan 8.360 nan 0.000 0.447 241 E N -0.178 120.060 120.200 0.064 0.000 3.099 241 E HA 0.229 4.579 4.350 0.001 0.000 0.259 241 E C -0.601 176.086 176.600 0.144 0.000 1.274 241 E CA -0.768 55.695 56.400 0.104 0.000 1.111 241 E CB 0.510 30.270 29.700 0.099 0.000 1.327 241 E HN -0.030 nan 8.360 nan 0.000 0.652 242 F N 0.050 120.034 119.950 0.056 0.000 2.394 242 F HA 0.550 5.078 4.527 0.001 0.000 0.340 242 F C -0.026 175.818 175.800 0.073 0.000 1.105 242 F CA 0.098 58.138 58.000 0.066 0.000 1.124 242 F CB 1.125 40.162 39.000 0.061 0.000 1.145 242 F HN 0.341 nan 8.300 nan 0.000 0.505 243 G N 4.257 112.482 108.800 -0.958 0.000 2.632 243 G HA2 0.494 4.454 3.960 0.001 0.000 0.292 243 G HA3 0.494 4.454 3.960 0.001 0.000 0.292 243 G C -2.045 172.494 174.900 -0.602 0.000 1.465 243 G CA -0.336 44.337 45.100 -0.713 0.000 0.824 243 G HN 1.182 nan 8.290 nan 0.000 0.509 244 V N -0.485 119.263 119.914 -0.277 0.000 2.630 244 V HA 1.040 5.161 4.120 0.001 0.000 0.305 244 V C 0.287 176.446 176.094 0.109 0.000 1.046 244 V CA 0.195 62.490 62.300 -0.008 0.000 0.934 244 V CB 1.588 33.532 31.823 0.202 0.000 1.003 244 V HN 1.762 nan 8.190 nan 0.000 0.451 245 G N 1.934 110.816 108.800 0.136 0.000 2.659 245 G HA2 0.665 4.625 3.960 0.001 0.000 0.296 245 G HA3 0.665 4.625 3.960 0.001 0.000 0.296 245 G C -1.382 173.541 174.900 0.039 0.000 1.369 245 G CA -0.197 44.953 45.100 0.084 0.000 0.937 245 G HN 1.776 nan 8.290 nan 0.000 0.485 246 V N 1.426 121.309 119.914 -0.051 0.000 2.656 246 V HA 0.777 4.897 4.120 0.001 0.000 0.307 246 V C -0.955 175.022 176.094 -0.194 0.000 1.051 246 V CA -1.039 61.152 62.300 -0.181 0.000 0.893 246 V CB 1.720 33.367 31.823 -0.293 0.000 0.999 246 V HN 0.982 nan 8.190 nan 0.000 0.426 247 N N 5.992 124.539 118.700 -0.256 0.000 2.384 247 N HA 0.559 5.300 4.740 0.001 0.000 0.301 247 N C -1.263 173.959 175.510 -0.479 0.000 1.133 247 N CA -0.726 52.104 53.050 -0.366 0.000 0.853 247 N CB 2.589 40.809 38.487 -0.445 0.000 1.241 247 N HN 0.697 nan 8.380 nan 0.000 0.502 248 I N 1.401 121.689 120.570 -0.470 0.000 2.411 248 I HA 0.317 4.487 4.170 0.001 0.000 0.284 248 I C -0.915 175.046 176.117 -0.259 0.000 1.012 248 I CA -0.719 60.343 61.300 -0.395 0.000 1.119 248 I CB 0.861 38.603 38.000 -0.429 0.000 1.261 248 I HN 0.328 nan 8.210 nan 0.000 0.448 249 F N 5.347 125.259 119.950 -0.063 0.000 2.385 249 F HA 0.514 5.041 4.527 0.001 0.000 0.336 249 F C -0.038 175.773 175.800 0.017 0.000 1.100 249 F CA -0.647 57.356 58.000 0.006 0.000 1.116 249 F CB 1.133 40.192 39.000 0.099 0.000 1.166 249 F HN 0.495 nan 8.300 nan 0.000 0.511 250 W N 1.629 122.898 121.300 -0.053 0.000 3.083 250 W HA 0.683 5.344 4.660 0.001 0.000 0.333 250 W C -1.829 174.671 176.519 -0.032 0.000 1.217 250 W CA -1.526 55.744 57.345 -0.125 0.000 1.170 250 W CB 0.759 30.015 29.460 -0.339 0.000 1.437 250 W HN 0.323 nan 8.180 nan 0.000 0.557 251 K N 1.857 122.304 120.400 0.079 0.000 2.368 251 K HA 0.037 4.358 4.320 0.001 0.000 0.282 251 K C 0.281 177.008 176.600 0.210 0.000 1.035 251 K CA -0.023 56.245 56.287 -0.032 0.000 0.973 251 K CB 0.832 33.290 32.500 -0.070 0.000 0.957 251 K HN 0.700 nan 8.250 nan 0.000 0.474 252 H N 2.945 122.097 119.070 0.135 0.000 2.516 252 H HA 0.212 4.768 4.556 0.001 0.000 0.284 252 H C -0.034 175.430 175.328 0.227 0.000 0.999 252 H CA 0.562 56.714 56.048 0.173 0.000 1.303 252 H CB 0.412 30.204 29.762 0.049 0.000 1.452 252 H HN 0.378 nan 8.280 nan 0.000 0.530 253 L N 1.335 122.659 121.223 0.169 0.000 2.400 253 L HA 0.404 4.745 4.340 0.001 0.000 0.264 253 L C -2.009 174.984 176.870 0.205 0.000 1.061 253 L CA -2.494 52.360 54.840 0.023 0.000 0.799 253 L CB 0.942 42.904 42.059 -0.162 0.000 1.240 253 L HN 0.109 nan 8.230 nan 0.000 0.461 254 P HA 0.070 nan 4.420 nan 0.000 0.268 254 P C 0.222 177.661 177.300 0.231 0.000 1.204 254 P CA 0.105 63.286 63.100 0.136 0.000 0.768 254 P CB 0.872 32.608 31.700 0.060 0.000 0.842 255 S N 2.201 118.049 115.700 0.246 0.000 2.407 255 S HA -0.198 4.272 4.470 0.001 0.000 0.235 255 S C 1.584 176.359 174.600 0.292 0.000 1.036 255 S CA 1.407 59.783 58.200 0.293 0.000 1.013 255 S CB -0.513 62.797 63.200 0.184 0.000 0.820 255 S HN 0.643 nan 8.310 nan 0.000 0.476 256 E N 0.239 120.541 120.200 0.171 0.000 2.333 256 E HA -0.117 4.233 4.350 0.001 0.000 0.198 256 E C 1.851 178.498 176.600 0.079 0.000 1.007 256 E CA 0.847 57.315 56.400 0.114 0.000 0.845 256 E CB -0.942 28.799 29.700 0.069 0.000 0.766 256 E HN 0.545 nan 8.360 nan 0.000 0.507 257 C N 0.360 119.683 119.300 0.037 0.000 2.456 257 C HA 0.037 4.497 4.460 0.001 0.000 0.279 257 C C 0.826 175.685 174.990 -0.219 0.000 1.427 257 C CA -0.162 58.766 59.018 -0.151 0.000 1.778 257 C CB -1.385 26.163 27.740 -0.320 0.000 1.842 257 C HN 0.277 nan 8.230 nan 0.000 0.531 258 Y N 0.867 121.161 120.300 -0.010 0.000 2.323 258 Y HA 0.324 4.875 4.550 0.001 0.000 0.331 258 Y C 0.326 176.226 175.900 -0.000 0.000 1.092 258 Y CA -0.825 57.260 58.100 -0.026 0.000 1.150 258 Y CB 0.220 38.647 38.460 -0.056 0.000 1.200 258 Y HN -0.008 nan 8.280 nan 0.000 0.472 259 D N 2.431 122.914 120.400 0.138 0.000 2.426 259 D HA -0.053 4.587 4.640 0.001 0.000 0.261 259 D C 0.406 176.783 176.300 0.129 0.000 1.245 259 D CA 0.359 54.420 54.000 0.101 0.000 0.917 259 D CB 0.820 41.659 40.800 0.066 0.000 1.123 259 D HN 0.439 nan 8.370 nan 0.000 0.508 260 K N 1.784 122.254 120.400 0.116 0.000 2.525 260 K HA 0.011 4.331 4.320 0.001 0.000 0.192 260 K C 1.703 178.368 176.600 0.109 0.000 1.029 260 K CA 0.370 56.731 56.287 0.124 0.000 1.029 260 K CB 0.198 32.763 32.500 0.107 0.000 0.814 260 K HN 0.357 nan 8.250 nan 0.000 0.503 261 T N 0.396 115.005 114.554 0.092 0.000 2.962 261 T HA -0.125 4.225 4.350 0.001 0.000 0.270 261 T C -0.052 174.710 174.700 0.102 0.000 1.088 261 T CA 0.880 63.029 62.100 0.081 0.000 1.127 261 T CB -0.194 68.710 68.868 0.061 0.000 0.883 261 T HN 0.215 nan 8.240 nan 0.000 0.493 262 D N 0.916 121.396 120.400 0.134 0.000 2.347 262 D HA 0.174 4.814 4.640 0.001 0.000 0.235 262 D C 1.162 177.621 176.300 0.264 0.000 1.149 262 D CA -0.092 54.008 54.000 0.167 0.000 0.850 262 D CB 1.130 42.011 40.800 0.136 0.000 1.061 262 D HN 0.152 nan 8.370 nan 0.000 0.487 263 T N 0.806 115.496 114.554 0.228 0.000 3.060 263 T HA -0.023 4.327 4.350 0.001 0.000 0.249 263 T C 1.363 176.214 174.700 0.252 0.000 1.079 263 T CA -0.005 62.211 62.100 0.194 0.000 1.013 263 T CB -0.319 68.604 68.868 0.092 0.000 0.975 263 T HN 0.404 nan 8.240 nan 0.000 0.518 264 Y N 2.117 122.529 120.300 0.187 0.000 2.343 264 Y HA 0.447 4.998 4.550 0.001 0.000 0.294 264 Y C 1.887 177.853 175.900 0.109 0.000 1.122 264 Y CA 0.766 58.959 58.100 0.156 0.000 1.173 264 Y CB 0.035 38.546 38.460 0.085 0.000 1.077 264 Y HN 0.372 nan 8.280 nan 0.000 0.542 265 G N 0.325 109.271 108.800 0.245 0.000 2.143 265 G HA2 -0.252 3.708 3.960 0.001 0.000 0.175 265 G HA3 -0.252 3.708 3.960 0.001 0.000 0.175 265 G C 0.792 175.603 174.900 -0.148 0.000 1.004 265 G CA 0.385 45.349 45.100 -0.226 0.000 0.671 265 G HN 0.372 nan 8.290 nan 0.000 0.512 266 N N 0.015 118.707 118.700 -0.012 0.000 2.439 266 N HA 0.116 4.857 4.740 0.001 0.000 0.176 266 N C 0.991 176.410 175.510 -0.153 0.000 1.029 266 N CA 0.598 53.554 53.050 -0.156 0.000 0.886 266 N CB 0.109 38.440 38.487 -0.260 0.000 1.057 266 N HN 0.518 nan 8.380 nan 0.000 0.437 267 K N 1.424 121.786 120.400 -0.064 0.000 2.185 267 K HA 0.129 4.449 4.320 0.001 0.000 0.271 267 K C -0.659 175.935 176.600 -0.009 0.000 1.013 267 K CA -0.444 55.821 56.287 -0.036 0.000 0.943 267 K CB 0.823 33.324 32.500 0.002 0.000 0.998 267 K HN 0.071 nan 8.250 nan 0.000 0.468 268 D N 3.273 123.673 120.400 0.001 0.000 2.382 268 D HA 0.092 4.732 4.640 0.001 0.000 0.245 268 D C -2.263 174.021 176.300 -0.027 0.000 1.120 268 D CA -1.314 52.690 54.000 0.007 0.000 0.890 268 D CB 0.512 41.323 40.800 0.019 0.000 1.201 268 D HN 0.155 nan 8.370 nan 0.000 0.433 269 P HA -0.070 nan 4.420 nan 0.000 0.261 269 P C 1.138 178.383 177.300 -0.091 0.000 1.173 269 P CA 0.290 63.296 63.100 -0.157 0.000 0.760 269 P CB 0.352 31.908 31.700 -0.240 0.000 0.783 270 T N 1.312 115.825 114.554 -0.068 0.000 2.685 270 T HA -0.306 4.045 4.350 0.001 0.000 0.268 270 T C 1.746 176.421 174.700 -0.042 0.000 1.034 270 T CA 1.465 63.544 62.100 -0.036 0.000 1.149 270 T CB -1.012 67.846 68.868 -0.016 0.000 0.860 270 T HN 0.388 nan 8.240 nan 0.000 0.449 271 A N 2.500 125.284 122.820 -0.060 0.000 1.869 271 A HA 0.021 4.342 4.320 0.001 0.000 0.218 271 A C 2.891 180.445 177.584 -0.049 0.000 1.203 271 A CA 2.848 54.852 52.037 -0.054 0.000 0.638 271 A CB -1.612 17.347 19.000 -0.068 0.000 0.831 271 A HN 0.809 nan 8.150 nan 0.000 0.450 272 A N -0.795 121.990 122.820 -0.059 0.000 1.865 272 A HA -0.157 4.163 4.320 0.001 0.000 0.217 272 A C 2.545 180.110 177.584 -0.032 0.000 1.191 272 A CA 2.691 54.699 52.037 -0.050 0.000 0.623 272 A CB -1.256 17.711 19.000 -0.056 0.000 0.826 272 A HN 0.914 nan 8.150 nan 0.000 0.444 273 S N -0.430 115.255 115.700 -0.026 0.000 2.365 273 S HA -0.266 4.205 4.470 0.001 0.000 0.225 273 S C 2.370 176.962 174.600 -0.014 0.000 1.039 273 S CA 2.737 60.928 58.200 -0.015 0.000 1.033 273 S CB -0.641 62.553 63.200 -0.010 0.000 0.887 273 S HN 0.859 nan 8.310 nan 0.000 0.447 274 R N 0.865 121.356 120.500 -0.016 0.000 2.073 274 R HA 0.294 4.634 4.340 0.001 0.000 0.234 274 R C 2.767 179.058 176.300 -0.015 0.000 1.134 274 R CA 2.032 58.124 56.100 -0.013 0.000 0.952 274 R CB -1.882 28.410 30.300 -0.013 0.000 0.850 274 R HN 0.789 nan 8.270 nan 0.000 0.433 275 A N 1.013 123.821 122.820 -0.020 0.000 1.903 275 A HA 0.062 4.382 4.320 0.001 0.000 0.219 275 A C 2.838 180.412 177.584 -0.017 0.000 1.191 275 A CA 2.558 54.582 52.037 -0.021 0.000 0.638 275 A CB -1.037 17.945 19.000 -0.029 0.000 0.823 275 A HN 1.078 nan 8.150 nan 0.000 0.451 276 A N -1.001 121.809 122.820 -0.016 0.000 1.883 276 A HA -0.233 4.087 4.320 0.001 0.000 0.217 276 A C 2.136 179.716 177.584 -0.007 0.000 1.186 276 A CA 1.733 53.763 52.037 -0.011 0.000 0.624 276 A CB -0.636 18.358 19.000 -0.009 0.000 0.822 276 A HN 0.618 nan 8.150 nan 0.000 0.444 277 Q N -0.422 119.374 119.800 -0.006 0.000 2.029 277 Q HA -0.258 4.082 4.340 0.001 0.000 0.209 277 Q C 2.273 178.271 176.000 -0.004 0.000 0.999 277 Q CA 2.077 57.878 55.803 -0.004 0.000 0.857 277 Q CB -0.714 28.022 28.738 -0.003 0.000 0.926 277 Q HN 0.935 nan 8.270 nan 0.000 0.415 278 I N -1.251 119.316 120.570 -0.005 0.000 2.226 278 I HA -0.214 3.956 4.170 0.001 0.000 0.245 278 I C 2.298 178.413 176.117 -0.004 0.000 1.100 278 I CA 1.184 62.481 61.300 -0.005 0.000 1.374 278 I CB -0.454 37.542 38.000 -0.006 0.000 1.057 278 I HN 0.128 nan 8.210 nan 0.000 0.413 279 L N 0.997 122.216 121.223 -0.005 0.000 1.990 279 L HA -0.283 4.057 4.340 0.001 0.000 0.213 279 L C 2.266 179.136 176.870 -0.000 0.000 1.072 279 L CA 2.453 57.291 54.840 -0.004 0.000 0.755 279 L CB -1.040 41.015 42.059 -0.007 0.000 0.889 279 L HN 0.444 nan 8.230 nan 0.000 0.432 280 D N -0.445 119.955 120.400 -0.000 0.000 2.228 280 D HA -0.219 4.421 4.640 0.001 0.000 0.203 280 D C 2.176 178.478 176.300 0.003 0.000 0.988 280 D CA 1.033 55.034 54.000 0.002 0.000 0.864 280 D CB 0.151 40.952 40.800 0.002 0.000 0.928 280 D HN 0.449 nan 8.370 nan 0.000 0.469 281 R N 0.467 120.968 120.500 0.001 0.000 2.061 281 R HA -0.082 4.259 4.340 0.001 0.000 0.230 281 R C 2.489 178.790 176.300 0.001 0.000 1.140 281 R CA 1.114 57.215 56.100 0.001 0.000 0.940 281 R CB -0.432 29.867 30.300 -0.001 0.000 0.839 281 R HN 0.044 nan 8.270 nan 0.000 0.429 282 A N 1.800 124.621 122.820 0.002 0.000 1.884 282 A HA -0.215 4.106 4.320 0.001 0.000 0.219 282 A C 2.249 179.838 177.584 0.007 0.000 1.197 282 A CA 1.541 53.579 52.037 0.003 0.000 0.637 282 A CB -0.905 18.099 19.000 0.007 0.000 0.827 282 A HN 0.236 nan 8.150 nan 0.000 0.450 283 L N -1.007 120.222 121.223 0.011 0.000 2.129 283 L HA -0.280 4.060 4.340 0.001 0.000 0.212 283 L C 3.231 180.111 176.870 0.015 0.000 1.087 283 L CA 2.110 56.960 54.840 0.016 0.000 0.757 283 L CB -0.790 41.277 42.059 0.014 0.000 0.896 283 L HN 0.661 nan 8.230 nan 0.000 0.434 284 K N -0.101 120.304 120.400 0.009 0.000 2.001 284 K HA -0.201 4.119 4.320 0.001 0.000 0.208 284 K C 2.111 178.714 176.600 0.005 0.000 1.048 284 K CA 1.928 58.219 56.287 0.007 0.000 0.932 284 K CB -1.606 30.896 32.500 0.004 0.000 0.715 284 K HN 0.486 nan 8.250 nan 0.000 0.437 285 T N -0.151 114.403 114.554 0.000 0.000 2.737 285 T HA -0.113 4.237 4.350 0.001 0.000 0.265 285 T C 1.913 176.610 174.700 -0.006 0.000 1.038 285 T CA 1.404 63.500 62.100 -0.007 0.000 1.144 285 T CB -0.264 68.596 68.868 -0.013 0.000 0.866 285 T HN 0.272 nan 8.240 nan 0.000 0.434 286 L N 1.196 122.420 121.223 0.001 0.000 2.081 286 L HA -0.004 4.336 4.340 0.001 0.000 0.212 286 L C 2.766 179.656 176.870 0.033 0.000 1.080 286 L CA 2.250 57.099 54.840 0.014 0.000 0.754 286 L CB -1.603 40.477 42.059 0.035 0.000 0.893 286 L HN 0.512 nan 8.230 nan 0.000 0.433 287 A N 0.343 123.181 122.820 0.029 0.000 2.178 287 A HA -0.188 4.132 4.320 0.001 0.000 0.218 287 A C 1.882 179.481 177.584 0.024 0.000 1.157 287 A CA 1.220 53.277 52.037 0.034 0.000 0.689 287 A CB -0.568 18.447 19.000 0.026 0.000 0.787 287 A HN 0.789 nan 8.150 nan 0.000 0.465 288 E N -0.857 119.348 120.200 0.009 0.000 2.502 288 E HA 0.093 4.444 4.350 0.001 0.000 0.194 288 E C -0.409 176.181 176.600 -0.018 0.000 1.062 288 E CA -0.243 56.154 56.400 -0.006 0.000 0.867 288 E CB -0.205 29.485 29.700 -0.016 0.000 0.888 288 E HN 0.363 nan 8.360 nan 0.000 0.510 289 L N 2.671 123.893 121.223 -0.002 0.000 2.357 289 L HA 0.346 4.686 4.340 0.001 0.000 0.273 289 L C -2.095 174.799 176.870 0.041 0.000 1.080 289 L CA -2.649 52.182 54.840 -0.016 0.000 0.803 289 L CB 0.782 42.859 42.059 0.030 0.000 1.174 289 L HN -0.037 nan 8.230 nan 0.000 0.443 290 P HA 0.076 nan 4.420 nan 0.000 0.271 290 P C 0.490 177.897 177.300 0.178 0.000 1.218 290 P CA -0.309 62.847 63.100 0.094 0.000 0.780 290 P CB 0.867 32.619 31.700 0.087 0.000 0.901 291 E N 1.151 121.428 120.200 0.127 0.000 2.351 291 E HA -0.360 3.990 4.350 0.001 0.000 0.249 291 E C 1.615 178.306 176.600 0.153 0.000 1.062 291 E CA 2.451 58.922 56.400 0.118 0.000 1.066 291 E CB -0.435 29.312 29.700 0.078 0.000 0.955 291 E HN 0.675 nan 8.360 nan 0.000 0.504 292 E N -0.461 119.825 120.200 0.144 0.000 2.136 292 E HA -0.262 4.088 4.350 0.001 0.000 0.208 292 E C 1.997 178.631 176.600 0.056 0.000 1.035 292 E CA 1.990 58.423 56.400 0.055 0.000 0.838 292 E CB -0.260 29.414 29.700 -0.043 0.000 0.748 292 E HN 0.449 nan 8.360 nan 0.000 0.459 293 Y N -0.508 119.854 120.300 0.102 0.000 2.314 293 Y HA 0.057 4.607 4.550 0.001 0.000 0.294 293 Y C 2.727 178.826 175.900 0.332 0.000 1.119 293 Y CA 0.704 58.928 58.100 0.207 0.000 1.179 293 Y CB -0.100 38.501 38.460 0.234 0.000 1.025 293 Y HN -0.055 nan 8.280 nan 0.000 0.541 294 R N 0.733 121.463 120.500 0.383 0.000 2.097 294 R HA -0.236 4.105 4.340 0.001 0.000 0.236 294 R C 2.171 178.602 176.300 0.219 0.000 1.135 294 R CA 2.150 58.408 56.100 0.264 0.000 0.934 294 R CB -0.596 29.804 30.300 0.166 0.000 0.846 294 R HN 0.404 nan 8.270 nan 0.000 0.431 295 D N -0.342 120.155 120.400 0.161 0.000 2.106 295 D HA -0.239 4.401 4.640 0.001 0.000 0.191 295 D C 1.823 178.168 176.300 0.074 0.000 0.997 295 D CA 1.487 55.545 54.000 0.096 0.000 0.834 295 D CB -0.171 40.670 40.800 0.068 0.000 0.956 295 D HN 0.218 nan 8.370 nan 0.000 0.448 296 F N 0.181 120.077 119.950 -0.090 0.000 2.161 296 F HA -0.240 4.288 4.527 0.001 0.000 0.300 296 F C 1.772 177.421 175.800 -0.251 0.000 1.089 296 F CA 1.419 59.275 58.000 -0.239 0.000 1.282 296 F CB -0.391 38.344 39.000 -0.441 0.000 1.010 296 F HN -0.012 nan 8.300 nan 0.000 0.485 297 Y N -0.323 120.015 120.300 0.063 0.000 2.397 297 Y HA 0.234 4.784 4.550 0.001 0.000 0.292 297 Y C 2.454 178.319 175.900 -0.058 0.000 1.115 297 Y CA 0.545 58.632 58.100 -0.021 0.000 1.208 297 Y CB -1.173 37.370 38.460 0.139 0.000 1.046 297 Y HN 0.113 nan 8.280 nan 0.000 0.552 298 A N 0.611 123.503 122.820 0.121 0.000 1.908 298 A HA -0.231 4.090 4.320 0.001 0.000 0.218 298 A C 2.285 179.854 177.584 -0.026 0.000 1.181 298 A CA 1.776 53.842 52.037 0.048 0.000 0.627 298 A CB -0.536 18.490 19.000 0.044 0.000 0.818 298 A HN 0.383 nan 8.150 nan 0.000 0.445 299 R N -1.143 119.300 120.500 -0.096 0.000 2.091 299 R HA -0.140 4.200 4.340 0.001 0.000 0.238 299 R C 2.551 178.743 176.300 -0.180 0.000 1.136 299 R CA 1.607 57.611 56.100 -0.161 0.000 0.959 299 R CB -0.320 29.838 30.300 -0.236 0.000 0.856 299 R HN 0.586 nan 8.270 nan 0.000 0.437 300 R N 0.823 121.189 120.500 -0.225 0.000 2.070 300 R HA -0.125 4.215 4.340 0.001 0.000 0.233 300 R C 2.373 178.654 176.300 -0.032 0.000 1.137 300 R CA 1.804 57.812 56.100 -0.155 0.000 0.945 300 R CB -0.139 30.095 30.300 -0.110 0.000 0.845 300 R HN 0.152 nan 8.270 nan 0.000 0.430 301 M N -0.148 119.463 119.600 0.018 0.000 2.082 301 M HA -0.214 4.266 4.480 0.001 0.000 0.258 301 M C 2.317 178.620 176.300 0.006 0.000 1.069 301 M CA 1.696 57.029 55.300 0.055 0.000 1.102 301 M CB -0.504 32.124 32.600 0.047 0.000 1.336 301 M HN 0.066 nan 8.290 nan 0.000 0.404 302 V N 0.835 120.724 119.914 -0.042 0.000 2.287 302 V HA -0.261 3.859 4.120 0.001 0.000 0.248 302 V C 2.542 178.555 176.094 -0.136 0.000 1.053 302 V CA 1.493 63.740 62.300 -0.088 0.000 1.027 302 V CB -0.672 31.098 31.823 -0.088 0.000 0.646 302 V HN 0.426 nan 8.190 nan 0.000 0.447 303 L N -0.258 120.899 121.223 -0.111 0.000 2.043 303 L HA -0.259 4.081 4.340 0.001 0.000 0.212 303 L C 2.417 179.239 176.870 -0.081 0.000 1.075 303 L CA 2.542 57.310 54.840 -0.120 0.000 0.752 303 L CB -1.560 40.439 42.059 -0.099 0.000 0.891 303 L HN 0.603 nan 8.230 nan 0.000 0.432 304 H N -0.496 118.494 119.070 -0.135 0.000 2.363 304 H HA -0.088 4.469 4.556 0.001 0.000 0.301 304 H C 2.442 177.702 175.328 -0.115 0.000 1.074 304 H CA 1.212 57.197 56.048 -0.105 0.000 1.354 304 H CB 0.373 30.095 29.762 -0.067 0.000 1.397 304 H HN 0.228 nan 8.280 nan 0.000 0.516 305 I N 1.197 121.612 120.570 -0.258 0.000 2.163 305 I HA -0.320 3.850 4.170 0.001 0.000 0.243 305 I C 2.622 178.544 176.117 -0.325 0.000 1.085 305 I CA 1.396 62.528 61.300 -0.279 0.000 1.347 305 I CB -0.334 37.575 38.000 -0.151 0.000 1.044 305 I HN 0.393 nan 8.210 nan 0.000 0.408 306 Q N 0.002 119.477 119.800 -0.542 0.000 2.181 306 Q HA -0.263 4.077 4.340 0.001 0.000 0.205 306 Q C 1.848 177.590 176.000 -0.429 0.000 0.980 306 Q CA 1.747 56.968 55.803 -0.971 0.000 0.862 306 Q CB -0.179 28.098 28.738 -0.770 0.000 0.905 306 Q HN 0.557 nan 8.270 nan 0.000 0.429 307 D N 0.100 120.368 120.400 -0.221 0.000 2.149 307 D HA -0.069 4.572 4.640 0.001 0.000 0.206 307 D C 1.697 177.970 176.300 -0.044 0.000 0.967 307 D CA 0.743 54.693 54.000 -0.084 0.000 0.848 307 D CB 0.333 41.133 40.800 0.000 0.000 0.998 307 D HN 0.065 nan 8.370 nan 0.000 0.474 308 K N 0.031 120.381 120.400 -0.083 0.000 2.167 308 K HA 0.021 4.342 4.320 0.001 0.000 0.203 308 K C 1.532 178.106 176.600 -0.044 0.000 1.052 308 K CA 0.724 56.969 56.287 -0.070 0.000 0.956 308 K CB 0.386 32.782 32.500 -0.173 0.000 0.735 308 K HN 0.022 nan 8.250 nan 0.000 0.451 309 A N -0.881 121.924 122.820 -0.025 0.000 2.287 309 A HA 0.176 4.497 4.320 0.001 0.000 0.214 309 A C 1.295 178.959 177.584 0.134 0.000 1.228 309 A CA -0.304 51.753 52.037 0.033 0.000 0.939 309 A CB -0.074 18.933 19.000 0.010 0.000 0.992 309 A HN 0.112 nan 8.150 nan 0.000 0.502 310 Y N 1.817 122.070 120.300 -0.078 0.000 2.387 310 Y HA -0.094 4.457 4.550 0.001 0.000 0.234 310 Y C 2.233 178.096 175.900 -0.062 0.000 1.007 310 Y CA 1.008 59.064 58.100 -0.073 0.000 1.012 310 Y CB -0.336 38.083 38.460 -0.069 0.000 1.017 310 Y HN 0.415 nan 8.280 nan 0.000 0.486 311 S N 0.000 115.779 115.700 0.131 0.000 2.498 311 S HA 0.000 4.470 4.470 0.001 0.000 0.327 311 S CA 0.000 58.224 58.200 0.041 0.000 1.107 311 S CB 0.000 63.225 63.200 0.042 0.000 0.593 311 S HN 0.000 nan 8.310 nan 0.000 0.517