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 1nmt_1_B DATA FIRST_RESID 60 DATA SEQUENCE EGPIDKLKTP EDVPNDPLPL ISDFEWSTLD IDDNLQLDEL YKLLYDNYVE DATA SEQUENCE DIDATFRFKY SHEFFQWALK PPGWRKDWHV GVRVKSTGKL VAFIAATPVT DATA SEQUENCE FKLNKSNKVI DSVEINFLCI HKKLRNKRLA PVLIKEITRR VNKQNIWQAL DATA SEQUENCE YTGGSILPTP LTTCRYQHRP INWSKLHDVG FSHLPPNQTK SSMVASYTLP DATA SEQUENCE NNPKLKGLRP MTGKDVSTVL SLLYKYQERF DIVQLFTEEE FKHWMLGHDE DATA SEQUENCE NSDSNVVKSY VVEDENGIIT DYFSYYLLPF TVLDNAQHDE LGIAYLFYYA DATA SEQUENCE SDSFEKPNYK KRLNELITDA LITSKKFGVD VFNCLTCQDN TYFLKDCKFG DATA SEQUENCE SGDGFLNYYL FNYRTFPMDG GIDKKTKEVV EDQTSGIGVV LL 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 60 E HA 0.000 nan 4.350 nan 0.000 0.291 60 E C 0.000 176.392 176.600 -0.347 0.000 1.382 60 E CA 0.000 56.146 56.400 -0.423 0.000 0.976 60 E CB 0.000 29.401 29.700 -0.499 0.000 0.812 61 G N 2.296 110.693 108.800 -0.670 0.000 2.320 61 G HA2 0.271 4.231 3.960 -0.001 0.000 0.297 61 G HA3 0.271 4.231 3.960 -0.001 0.000 0.297 61 G C -3.255 170.910 174.900 -1.224 0.000 1.344 61 G CA -0.908 43.613 45.100 -0.965 0.000 0.851 61 G HN 0.190 nan 8.290 nan 0.000 0.567 62 P HA 0.355 nan 4.420 nan 0.000 0.270 62 P C 0.521 177.685 177.300 -0.227 0.000 1.227 62 P CA -0.097 62.805 63.100 -0.331 0.000 0.788 62 P CB 0.766 32.416 31.700 -0.083 0.000 0.926 63 I N -0.945 119.570 120.570 -0.091 0.000 3.136 63 I HA 0.078 4.248 4.170 -0.001 0.000 0.262 63 I C 0.370 176.465 176.117 -0.036 0.000 1.132 63 I CA 0.411 61.676 61.300 -0.059 0.000 1.450 63 I CB -0.182 37.813 38.000 -0.009 0.000 1.315 63 I HN 0.204 nan 8.210 nan 0.000 0.460 64 D N 1.934 122.331 120.400 -0.005 0.000 2.399 64 D HA 0.027 4.666 4.640 -0.001 0.000 0.241 64 D C 0.842 177.107 176.300 -0.057 0.000 1.133 64 D CA 0.205 54.198 54.000 -0.012 0.000 0.890 64 D CB 0.954 41.772 40.800 0.030 0.000 1.201 64 D HN -0.016 nan 8.370 nan 0.000 0.432 65 K N 0.576 120.940 120.400 -0.061 0.000 2.444 65 K HA -0.111 4.209 4.320 -0.001 0.000 0.200 65 K C 0.122 176.642 176.600 -0.132 0.000 1.045 65 K CA 0.189 56.426 56.287 -0.082 0.000 0.934 65 K CB -0.282 32.180 32.500 -0.064 0.000 0.756 65 K HN 0.390 nan 8.250 nan 0.000 0.477 66 L N -0.522 120.587 121.223 -0.190 0.000 2.344 66 L HA -0.224 4.116 4.340 -0.001 0.000 0.542 66 L C -0.919 175.732 176.870 -0.365 0.000 1.001 66 L CA 0.741 55.374 54.840 -0.346 0.000 1.242 66 L CB -0.654 41.236 42.059 -0.282 0.000 1.749 66 L HN 0.274 nan 8.230 nan 0.000 0.902 67 K N 2.347 122.398 120.400 -0.582 0.000 2.197 67 K HA 0.962 5.282 4.320 -0.001 0.000 0.247 67 K C -0.375 175.957 176.600 -0.447 0.000 1.077 67 K CA -0.420 55.643 56.287 -0.372 0.000 0.882 67 K CB 1.551 33.958 32.500 -0.156 0.000 1.396 67 K HN 0.728 nan 8.250 nan 0.000 0.482 68 T N -3.021 111.479 114.554 -0.089 0.000 2.950 68 T HA 0.336 4.686 4.350 -0.001 0.000 0.288 68 T C -2.159 172.745 174.700 0.340 0.000 1.035 68 T CA -2.134 60.029 62.100 0.105 0.000 1.028 68 T CB 1.539 70.442 68.868 0.059 0.000 1.109 68 T HN 0.233 nan 8.240 nan 0.000 0.514 69 P HA -0.112 nan 4.420 nan 0.000 0.217 69 P C 1.511 178.908 177.300 0.162 0.000 1.148 69 P CA 0.915 64.177 63.100 0.271 0.000 0.828 69 P CB 0.104 31.905 31.700 0.169 0.000 0.783 70 E N -0.166 120.110 120.200 0.127 0.000 2.085 70 E HA -0.180 4.170 4.350 -0.001 0.000 0.194 70 E C 1.254 177.900 176.600 0.077 0.000 0.994 70 E CA 1.219 57.666 56.400 0.078 0.000 0.801 70 E CB -0.916 28.818 29.700 0.057 0.000 0.743 70 E HN 0.358 nan 8.360 nan 0.000 0.453 71 D N 0.178 120.637 120.400 0.098 0.000 2.378 71 D HA -0.027 4.612 4.640 -0.001 0.000 0.227 71 D C 0.108 176.468 176.300 0.100 0.000 1.012 71 D CA 0.172 54.221 54.000 0.083 0.000 0.905 71 D CB 0.220 41.061 40.800 0.069 0.000 0.895 71 D HN -0.054 nan 8.370 nan 0.000 0.532 72 V N 2.151 122.134 119.914 0.115 0.000 2.439 72 V HA 0.189 4.309 4.120 -0.001 0.000 0.282 72 V C -2.068 174.047 176.094 0.035 0.000 1.039 72 V CA -1.894 60.456 62.300 0.084 0.000 0.913 72 V CB 1.556 33.423 31.823 0.073 0.000 0.983 72 V HN -0.136 nan 8.190 nan 0.000 0.460 73 P HA 0.036 nan 4.420 nan 0.000 0.261 73 P C 0.388 177.681 177.300 -0.013 0.000 1.173 73 P CA 0.315 63.416 63.100 0.002 0.000 0.760 73 P CB 0.352 32.048 31.700 -0.006 0.000 0.783 74 N N 1.242 119.937 118.700 -0.007 0.000 2.457 74 N HA -0.033 4.707 4.740 -0.001 0.000 0.180 74 N C 0.016 175.510 175.510 -0.027 0.000 1.050 74 N CA 1.114 54.156 53.050 -0.014 0.000 0.906 74 N CB 0.051 38.535 38.487 -0.005 0.000 0.968 74 N HN 0.492 nan 8.380 nan 0.000 0.445 75 D N 0.493 120.878 120.400 -0.026 0.000 2.433 75 D HA 0.349 4.989 4.640 -0.001 0.000 0.236 75 D C -2.473 173.787 176.300 -0.066 0.000 1.026 75 D CA -1.512 52.468 54.000 -0.033 0.000 0.884 75 D CB 1.834 42.635 40.800 0.001 0.000 1.384 75 D HN -0.141 nan 8.370 nan 0.000 0.477 76 P HA 0.013 nan 4.420 nan 0.000 0.266 76 P C 0.012 177.275 177.300 -0.061 0.000 1.193 76 P CA 0.023 62.963 63.100 -0.266 0.000 0.770 76 P CB 0.452 31.878 31.700 -0.457 0.000 0.836 77 L N 3.685 124.871 121.223 -0.061 0.000 2.499 77 L HA 0.169 4.509 4.340 -0.001 0.000 0.281 77 L C -1.826 175.255 176.870 0.352 0.000 1.234 77 L CA -1.711 53.212 54.840 0.138 0.000 0.839 77 L CB -0.932 41.220 42.059 0.154 0.000 1.104 77 L HN 0.284 nan 8.230 nan 0.000 0.500 78 P HA 0.382 nan 4.420 nan 0.000 0.278 78 P C -0.856 176.571 177.300 0.211 0.000 1.238 78 P CA -0.241 62.991 63.100 0.220 0.000 0.794 78 P CB 0.937 32.712 31.700 0.124 0.000 0.955 79 L N 2.227 123.528 121.223 0.130 0.000 2.323 79 L HA 0.532 4.872 4.340 -0.001 0.000 0.265 79 L C 0.767 177.660 176.870 0.039 0.000 1.012 79 L CA -1.597 53.265 54.840 0.037 0.000 0.820 79 L CB 1.576 43.537 42.059 -0.163 0.000 1.334 79 L HN 0.365 nan 8.230 nan 0.000 0.427 80 I N -1.040 119.568 120.570 0.063 0.000 2.815 80 I HA -0.019 4.151 4.170 -0.001 0.000 0.291 80 I C 1.460 177.533 176.117 -0.074 0.000 1.209 80 I CA -0.018 61.287 61.300 0.009 0.000 1.431 80 I CB 0.811 38.821 38.000 0.017 0.000 1.351 80 I HN 0.874 nan 8.210 nan 0.000 0.585 81 S N 1.899 117.542 115.700 -0.094 0.000 2.441 81 S HA -0.256 4.213 4.470 -0.001 0.000 0.242 81 S C 1.164 175.630 174.600 -0.223 0.000 1.018 81 S CA 1.657 59.785 58.200 -0.119 0.000 0.988 81 S CB -0.629 62.519 63.200 -0.088 0.000 0.778 81 S HN 0.872 nan 8.310 nan 0.000 0.498 82 D N 0.670 120.817 120.400 -0.423 0.000 2.310 82 D HA 0.178 4.817 4.640 -0.001 0.000 0.212 82 D C -0.028 175.803 176.300 -0.783 0.000 0.965 82 D CA 0.703 54.289 54.000 -0.691 0.000 0.879 82 D CB -0.100 40.042 40.800 -1.097 0.000 0.921 82 D HN 0.479 nan 8.370 nan 0.000 0.510 83 F N -0.049 119.837 119.950 -0.107 0.000 2.618 83 F HA 0.432 4.959 4.527 -0.001 0.000 0.332 83 F C 0.293 175.981 175.800 -0.186 0.000 1.061 83 F CA -1.335 56.573 58.000 -0.154 0.000 0.974 83 F CB 1.269 40.136 39.000 -0.221 0.000 1.310 83 F HN -0.285 nan 8.300 nan 0.000 0.491 84 E N -0.493 119.719 120.200 0.020 0.000 2.372 84 E HA 0.360 4.709 4.350 -0.001 0.000 0.279 84 E C -2.151 174.385 176.600 -0.106 0.000 0.946 84 E CA -1.034 55.329 56.400 -0.062 0.000 0.769 84 E CB 1.398 31.122 29.700 0.039 0.000 1.230 84 E HN 0.525 nan 8.360 nan 0.000 0.442 85 W N 1.362 122.714 121.300 0.088 0.000 2.170 85 W HA 0.392 5.052 4.660 -0.001 0.000 0.336 85 W C 0.480 177.043 176.519 0.074 0.000 1.283 85 W CA -0.065 57.323 57.345 0.071 0.000 1.224 85 W CB 1.404 30.896 29.460 0.053 0.000 1.132 85 W HN 0.404 nan 8.180 nan 0.000 0.571 86 S N 1.653 117.557 115.700 0.341 0.000 2.750 86 S HA 0.292 4.761 4.470 -0.001 0.000 0.276 86 S C -0.603 174.139 174.600 0.238 0.000 1.165 86 S CA -0.693 57.646 58.200 0.232 0.000 1.047 86 S CB 0.402 63.705 63.200 0.172 0.000 1.056 86 S HN 0.318 nan 8.310 nan 0.000 0.481 87 T N 5.695 120.365 114.554 0.193 0.000 2.901 87 T HA 0.300 4.650 4.350 -0.001 0.000 0.301 87 T C 0.079 174.896 174.700 0.195 0.000 1.012 87 T CA -0.052 62.157 62.100 0.183 0.000 1.135 87 T CB 0.184 69.123 68.868 0.118 0.000 0.936 87 T HN 0.528 nan 8.240 nan 0.000 0.539 88 L N 2.964 124.347 121.223 0.266 0.000 2.357 88 L HA 0.383 4.722 4.340 -0.001 0.000 0.273 88 L C 0.285 177.291 176.870 0.227 0.000 1.080 88 L CA -0.550 54.432 54.840 0.237 0.000 0.803 88 L CB 1.317 43.548 42.059 0.288 0.000 1.174 88 L HN 0.620 nan 8.230 nan 0.000 0.443 89 D N 2.982 123.473 120.400 0.151 0.000 2.464 89 D HA 0.179 4.819 4.640 -0.001 0.000 0.243 89 D C 0.927 177.293 176.300 0.109 0.000 1.104 89 D CA -0.503 53.592 54.000 0.158 0.000 0.883 89 D CB 0.873 41.735 40.800 0.104 0.000 1.050 89 D HN 0.478 nan 8.370 nan 0.000 0.524 90 I N -0.269 120.378 120.570 0.128 0.000 3.083 90 I HA 0.012 4.182 4.170 -0.001 0.000 0.273 90 I C 0.548 176.648 176.117 -0.029 0.000 1.297 90 I CA 0.568 61.833 61.300 -0.059 0.000 1.452 90 I CB 0.175 38.037 38.000 -0.231 0.000 1.078 90 I HN -0.014 nan 8.210 nan 0.000 0.484 91 D N 1.392 121.842 120.400 0.082 0.000 2.355 91 D HA -0.041 4.599 4.640 -0.001 0.000 0.218 91 D C 0.325 176.665 176.300 0.067 0.000 1.004 91 D CA 0.780 54.836 54.000 0.093 0.000 0.880 91 D CB -0.133 40.764 40.800 0.163 0.000 0.911 91 D HN 0.467 nan 8.370 nan 0.000 0.528 92 D N 0.796 121.223 120.400 0.045 0.000 2.412 92 D HA -0.027 4.613 4.640 -0.001 0.000 0.224 92 D C 1.307 177.613 176.300 0.010 0.000 1.093 92 D CA -0.408 53.611 54.000 0.031 0.000 0.850 92 D CB 0.459 41.278 40.800 0.032 0.000 1.046 92 D HN -0.084 nan 8.370 nan 0.000 0.507 93 N N 4.860 123.570 118.700 0.017 0.000 2.272 93 N HA -0.200 4.540 4.740 -0.001 0.000 0.185 93 N C 1.570 177.081 175.510 0.002 0.000 1.014 93 N CA 0.748 53.806 53.050 0.013 0.000 0.870 93 N CB -0.210 38.287 38.487 0.016 0.000 0.975 93 N HN 0.497 nan 8.380 nan 0.000 0.433 94 L N 0.228 121.453 121.223 0.004 0.000 2.093 94 L HA -0.095 4.245 4.340 -0.001 0.000 0.208 94 L C 2.694 179.557 176.870 -0.010 0.000 1.085 94 L CA 1.155 55.997 54.840 0.004 0.000 0.755 94 L CB -0.369 41.696 42.059 0.010 0.000 0.904 94 L HN 0.208 nan 8.230 nan 0.000 0.435 95 Q N -0.603 119.184 119.800 -0.020 0.000 2.123 95 Q HA -0.186 4.154 4.340 -0.001 0.000 0.199 95 Q C 2.186 178.114 176.000 -0.119 0.000 0.966 95 Q CA 0.906 56.683 55.803 -0.043 0.000 0.845 95 Q CB -0.088 28.640 28.738 -0.016 0.000 0.907 95 Q HN 0.293 nan 8.270 nan 0.000 0.439 96 L N 1.466 122.603 121.223 -0.144 0.000 2.083 96 L HA -0.176 4.164 4.340 -0.001 0.000 0.209 96 L C 1.436 178.201 176.870 -0.175 0.000 1.083 96 L CA 1.830 56.503 54.840 -0.278 0.000 0.752 96 L CB -0.420 41.487 42.059 -0.253 0.000 0.899 96 L HN 0.087 nan 8.230 nan 0.000 0.433 97 D N -0.372 120.000 120.400 -0.047 0.000 2.117 97 D HA -0.183 4.457 4.640 -0.001 0.000 0.197 97 D C 2.089 178.403 176.300 0.023 0.000 0.987 97 D CA 1.232 55.257 54.000 0.042 0.000 0.829 97 D CB 0.083 40.907 40.800 0.041 0.000 0.961 97 D HN 0.503 nan 8.370 nan 0.000 0.460 98 E N -0.068 120.117 120.200 -0.026 0.000 2.051 98 E HA -0.172 4.178 4.350 -0.001 0.000 0.192 98 E C 2.070 178.635 176.600 -0.057 0.000 0.991 98 E CA 0.404 56.788 56.400 -0.026 0.000 0.799 98 E CB -0.087 29.597 29.700 -0.026 0.000 0.748 98 E HN 0.107 nan 8.360 nan 0.000 0.449 99 L N 0.488 121.608 121.223 -0.172 0.000 2.046 99 L HA -0.210 4.130 4.340 -0.001 0.000 0.208 99 L C 2.260 179.082 176.870 -0.080 0.000 1.077 99 L CA 1.691 56.346 54.840 -0.308 0.000 0.747 99 L CB -0.697 40.950 42.059 -0.685 0.000 0.896 99 L HN 0.160 nan 8.230 nan 0.000 0.432 100 Y N 0.739 120.960 120.300 -0.132 0.000 2.181 100 Y HA -0.269 4.280 4.550 -0.001 0.000 0.288 100 Y C 2.650 178.659 175.900 0.181 0.000 1.146 100 Y CA 2.152 60.329 58.100 0.127 0.000 1.164 100 Y CB -0.413 38.160 38.460 0.188 0.000 0.982 100 Y HN 0.336 nan 8.280 nan 0.000 0.515 101 K N -0.252 120.154 120.400 0.010 0.000 2.057 101 K HA -0.171 4.149 4.320 -0.001 0.000 0.206 101 K C 2.189 178.841 176.600 0.087 0.000 1.050 101 K CA 1.325 57.585 56.287 -0.045 0.000 0.935 101 K CB -0.481 32.002 32.500 -0.029 0.000 0.715 101 K HN 0.360 nan 8.250 nan 0.000 0.439 102 L N 1.677 122.956 121.223 0.093 0.000 2.042 102 L HA -0.176 4.164 4.340 -0.001 0.000 0.210 102 L C 1.994 178.980 176.870 0.194 0.000 1.076 102 L CA 1.537 56.456 54.840 0.132 0.000 0.749 102 L CB -0.290 41.829 42.059 0.100 0.000 0.893 102 L HN 0.212 nan 8.230 nan 0.000 0.432 103 L N -1.974 119.391 121.223 0.237 0.000 2.027 103 L HA -0.240 4.099 4.340 -0.001 0.000 0.206 103 L C 2.513 179.650 176.870 0.444 0.000 1.074 103 L CA 1.652 56.719 54.840 0.380 0.000 0.745 103 L CB -0.908 41.415 42.059 0.439 0.000 0.898 103 L HN 0.319 nan 8.230 nan 0.000 0.433 104 Y N 1.220 121.654 120.300 0.222 0.000 2.151 104 Y HA -0.350 4.199 4.550 -0.001 0.000 0.284 104 Y C 2.257 178.216 175.900 0.098 0.000 1.166 104 Y CA 2.112 60.282 58.100 0.117 0.000 1.163 104 Y CB -0.105 38.252 38.460 -0.171 0.000 0.974 104 Y HN 0.275 nan 8.280 nan 0.000 0.511 105 D N -1.143 119.383 120.400 0.210 0.000 2.240 105 D HA -0.070 4.569 4.640 -0.001 0.000 0.206 105 D C 1.108 177.413 176.300 0.008 0.000 0.963 105 D CA 1.039 55.087 54.000 0.080 0.000 0.863 105 D CB -0.139 40.714 40.800 0.087 0.000 0.973 105 D HN 0.510 nan 8.370 nan 0.000 0.501 106 N N -0.701 118.048 118.700 0.081 0.000 2.181 106 N HA -0.057 4.682 4.740 -0.001 0.000 0.207 106 N C -0.213 175.417 175.510 0.200 0.000 1.182 106 N CA -0.137 52.952 53.050 0.066 0.000 0.893 106 N CB 0.889 39.376 38.487 -0.001 0.000 1.032 106 N HN 0.108 nan 8.380 nan 0.000 0.513 107 Y N 2.245 122.646 120.300 0.168 0.000 2.849 107 Y HA 0.261 4.811 4.550 -0.001 0.000 0.356 107 Y C 0.133 176.210 175.900 0.295 0.000 1.236 107 Y CA -0.330 57.922 58.100 0.255 0.000 1.508 107 Y CB -0.056 38.618 38.460 0.357 0.000 1.619 107 Y HN -0.262 nan 8.280 nan 0.000 0.513 108 V N 4.534 124.505 119.914 0.094 0.000 2.843 108 V HA 0.046 4.165 4.120 -0.001 0.000 0.366 108 V C 1.020 177.090 176.094 -0.040 0.000 1.283 108 V CA -0.118 62.198 62.300 0.028 0.000 1.303 108 V CB -0.617 31.175 31.823 -0.051 0.000 1.418 108 V HN 0.716 nan 8.190 nan 0.000 0.598 109 E N 1.883 122.019 120.200 -0.105 0.000 2.083 109 E HA -0.328 4.022 4.350 -0.001 0.000 0.233 109 E C 0.871 177.450 176.600 -0.034 0.000 0.899 109 E CA 2.283 58.620 56.400 -0.106 0.000 0.885 109 E CB -0.317 29.291 29.700 -0.155 0.000 0.866 109 E HN 0.592 nan 8.360 nan 0.000 0.569 110 D N 1.147 121.546 120.400 -0.002 0.000 3.088 110 D HA 0.545 5.184 4.640 -0.001 0.000 0.310 110 D C -0.535 175.751 176.300 -0.024 0.000 1.351 110 D CA -0.282 53.719 54.000 0.001 0.000 0.921 110 D CB -0.403 40.422 40.800 0.041 0.000 1.045 110 D HN 0.222 nan 8.370 nan 0.000 0.504 111 I N -0.056 120.472 120.570 -0.070 0.000 2.785 111 I HA 0.250 4.419 4.170 -0.001 0.000 0.302 111 I C -0.001 176.013 176.117 -0.171 0.000 1.069 111 I CA -0.797 60.419 61.300 -0.141 0.000 1.045 111 I CB 2.387 40.215 38.000 -0.286 0.000 1.236 111 I HN 0.153 nan 8.210 nan 0.000 0.429 112 D N 3.764 124.064 120.400 -0.167 0.000 2.525 112 D HA -0.022 4.618 4.640 -0.001 0.000 0.235 112 D C 0.950 177.028 176.300 -0.370 0.000 1.137 112 D CA 0.536 54.360 54.000 -0.293 0.000 0.868 112 D CB 1.336 41.836 40.800 -0.499 0.000 1.180 112 D HN 0.714 nan 8.370 nan 0.000 0.465 113 A N 3.074 125.711 122.820 -0.304 0.000 1.986 113 A HA -0.222 4.097 4.320 -0.001 0.000 0.220 113 A C 2.006 179.388 177.584 -0.336 0.000 1.171 113 A CA 2.290 54.169 52.037 -0.264 0.000 0.640 113 A CB -0.619 18.262 19.000 -0.198 0.000 0.811 113 A HN 0.729 nan 8.150 nan 0.000 0.451 114 T N -3.805 110.449 114.554 -0.500 0.000 3.160 114 T HA 0.277 4.626 4.350 -0.001 0.000 0.257 114 T C 0.106 174.471 174.700 -0.559 0.000 1.147 114 T CA -0.003 61.773 62.100 -0.539 0.000 1.064 114 T CB -0.461 68.029 68.868 -0.630 0.000 0.949 114 T HN 0.089 nan 8.240 nan 0.000 0.526 115 F N 1.457 121.176 119.950 -0.385 0.000 2.492 115 F HA 0.786 5.312 4.527 -0.001 0.000 0.327 115 F C 0.505 175.961 175.800 -0.573 0.000 1.079 115 F CA -1.806 55.856 58.000 -0.563 0.000 0.967 115 F CB 1.323 39.679 39.000 -1.074 0.000 1.169 115 F HN -0.207 nan 8.300 nan 0.000 0.472 116 R N 1.390 121.747 120.500 -0.239 0.000 2.604 116 R HA 0.351 4.691 4.340 -0.001 0.000 0.281 116 R C -1.551 174.752 176.300 0.004 0.000 1.020 116 R CA -0.994 54.955 56.100 -0.253 0.000 0.899 116 R CB 1.449 31.441 30.300 -0.513 0.000 1.205 116 R HN 0.406 nan 8.270 nan 0.000 0.450 117 F N 1.822 121.877 119.950 0.175 0.000 2.578 117 F HA 0.105 4.632 4.527 -0.001 0.000 0.381 117 F C 1.451 177.156 175.800 -0.158 0.000 1.069 117 F CA 0.462 58.450 58.000 -0.020 0.000 1.231 117 F CB 0.506 39.321 39.000 -0.307 0.000 1.086 117 F HN 0.117 nan 8.300 nan 0.000 0.564 118 K N 5.235 125.604 120.400 -0.050 0.000 2.257 118 K HA 0.230 4.550 4.320 -0.001 0.000 0.270 118 K C -1.572 174.869 176.600 -0.266 0.000 1.098 118 K CA -0.437 55.872 56.287 0.036 0.000 0.943 118 K CB 0.088 32.631 32.500 0.071 0.000 1.316 118 K HN 0.450 nan 8.250 nan 0.000 0.447 119 Y N 1.720 121.969 120.300 -0.086 0.000 2.350 119 Y HA 0.126 4.675 4.550 -0.001 0.000 0.340 119 Y C 0.860 176.402 175.900 -0.596 0.000 1.006 119 Y CA -0.396 57.362 58.100 -0.570 0.000 1.166 119 Y CB 1.336 39.323 38.460 -0.789 0.000 1.168 119 Y HN 0.523 nan 8.280 nan 0.000 0.502 120 S N 1.655 117.245 115.700 -0.184 0.000 2.713 120 S HA 0.168 4.638 4.470 -0.001 0.000 0.283 120 S C 1.127 175.773 174.600 0.076 0.000 1.161 120 S CA -0.577 57.596 58.200 -0.045 0.000 0.999 120 S CB 0.885 64.103 63.200 0.030 0.000 1.039 120 S HN 0.881 nan 8.310 nan 0.000 0.548 121 H N 0.399 119.511 119.070 0.071 0.000 2.353 121 H HA -0.085 4.471 4.556 -0.000 0.000 0.300 121 H C 1.791 177.182 175.328 0.104 0.000 1.090 121 H CA 2.276 58.403 56.048 0.133 0.000 1.327 121 H CB -0.209 29.591 29.762 0.063 0.000 1.383 121 H HN 0.929 nan 8.280 nan 0.000 0.508 122 E N -0.399 119.882 120.200 0.135 0.000 2.110 122 E HA -0.188 4.162 4.350 -0.001 0.000 0.193 122 E C 2.126 178.728 176.600 0.003 0.000 0.988 122 E CA 0.898 57.330 56.400 0.053 0.000 0.804 122 E CB -0.276 29.461 29.700 0.062 0.000 0.745 122 E HN 0.406 nan 8.360 nan 0.000 0.458 123 F N 0.027 119.921 119.950 -0.094 0.000 2.134 123 F HA -0.184 4.343 4.527 -0.001 0.000 0.299 123 F C 1.645 177.413 175.800 -0.053 0.000 1.097 123 F CA 1.346 59.302 58.000 -0.073 0.000 1.264 123 F CB -0.204 38.709 39.000 -0.146 0.000 1.001 123 F HN 0.028 nan 8.300 nan 0.000 0.479 124 F N 0.532 120.472 119.950 -0.017 0.000 2.186 124 F HA -0.191 4.335 4.527 -0.001 0.000 0.299 124 F C 2.475 178.021 175.800 -0.422 0.000 1.090 124 F CA 1.089 58.938 58.000 -0.251 0.000 1.307 124 F CB -1.028 37.762 39.000 -0.350 0.000 1.019 124 F HN -0.007 nan 8.300 nan 0.000 0.489 125 Q N -0.994 118.630 119.800 -0.292 0.000 2.050 125 Q HA -0.248 4.091 4.340 -0.001 0.000 0.202 125 Q C 2.158 177.933 176.000 -0.374 0.000 0.980 125 Q CA 1.729 57.217 55.803 -0.526 0.000 0.840 125 Q CB -1.326 27.108 28.738 -0.507 0.000 0.898 125 Q HN 0.638 nan 8.270 nan 0.000 0.424 126 W N 1.155 122.209 121.300 -0.411 0.000 2.354 126 W HA -0.112 4.547 4.660 -0.000 0.000 0.315 126 W C 2.267 178.579 176.519 -0.345 0.000 1.206 126 W CA 2.351 59.442 57.345 -0.423 0.000 1.290 126 W CB -0.459 28.704 29.460 -0.494 0.000 1.152 126 W HN 0.110 nan 8.180 nan 0.000 0.489 127 A N -0.121 122.456 122.820 -0.406 0.000 1.930 127 A HA -0.056 4.264 4.320 -0.001 0.000 0.217 127 A C 1.998 179.508 177.584 -0.123 0.000 1.175 127 A CA 1.751 53.562 52.037 -0.378 0.000 0.627 127 A CB -0.729 18.122 19.000 -0.249 0.000 0.815 127 A HN 0.397 nan 8.150 nan 0.000 0.443 128 L N -1.614 119.488 121.223 -0.202 0.000 2.638 128 L HA 0.146 4.486 4.340 -0.001 0.000 0.232 128 L C 0.535 177.159 176.870 -0.410 0.000 1.099 128 L CA 0.223 54.959 54.840 -0.173 0.000 0.883 128 L CB 0.201 42.106 42.059 -0.257 0.000 1.136 128 L HN 0.146 nan 8.230 nan 0.000 0.492 129 K N 1.333 121.320 120.400 -0.687 0.000 3.109 129 K HA 0.297 4.617 4.320 -0.001 0.000 0.214 129 K C -2.479 173.724 176.600 -0.660 0.000 1.196 129 K CA -1.409 54.234 56.287 -1.074 0.000 1.115 129 K CB 0.428 32.120 32.500 -1.346 0.000 1.103 129 K HN 0.052 nan 8.250 nan 0.000 0.467 130 P HA 0.187 nan 4.420 nan 0.000 0.274 130 P C -2.692 174.452 177.300 -0.260 0.000 1.256 130 P CA -1.663 60.807 63.100 -1.049 0.000 0.795 130 P CB -0.264 31.011 31.700 -0.709 0.000 1.038 131 P HA 0.036 nan 4.420 nan 0.000 0.262 131 P C 1.009 178.342 177.300 0.054 0.000 1.182 131 P CA 1.532 64.634 63.100 0.003 0.000 0.761 131 P CB -0.441 31.262 31.700 0.005 0.000 0.795 132 G N 1.971 110.787 108.800 0.026 0.000 2.175 132 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.244 132 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.244 132 G C 0.084 174.947 174.900 -0.062 0.000 0.982 132 G CA -0.186 44.883 45.100 -0.052 0.000 0.641 132 G HN 0.669 nan 8.290 nan 0.000 0.527 133 W N 1.073 122.305 121.300 -0.114 0.000 2.187 133 W HA 0.641 5.300 4.660 -0.001 0.000 0.348 133 W C -0.082 176.288 176.519 -0.248 0.000 1.282 133 W CA -0.244 57.036 57.345 -0.107 0.000 1.271 133 W CB 0.162 29.581 29.460 -0.068 0.000 1.170 133 W HN 0.258 nan 8.180 nan 0.000 0.583 134 R N 2.998 123.327 120.500 -0.285 0.000 2.513 134 R HA 0.186 4.525 4.340 -0.001 0.000 0.301 134 R C 0.943 176.930 176.300 -0.521 0.000 0.968 134 R CA -0.912 54.770 56.100 -0.696 0.000 0.872 134 R CB 2.520 32.170 30.300 -1.084 0.000 1.177 134 R HN 0.451 nan 8.270 nan 0.000 0.444 135 K N 0.885 120.960 120.400 -0.543 0.000 2.103 135 K HA -0.222 4.098 4.320 -0.001 0.000 0.207 135 K C 1.149 177.657 176.600 -0.154 0.000 1.048 135 K CA 1.929 58.082 56.287 -0.223 0.000 0.930 135 K CB -0.007 32.421 32.500 -0.121 0.000 0.716 135 K HN 0.520 nan 8.250 nan 0.000 0.444 136 D N -0.598 119.666 120.400 -0.227 0.000 2.265 136 D HA -0.183 4.457 4.640 -0.001 0.000 0.208 136 D C 0.627 176.995 176.300 0.114 0.000 0.977 136 D CA 0.819 54.756 54.000 -0.106 0.000 0.871 136 D CB 0.127 40.790 40.800 -0.228 0.000 0.925 136 D HN 0.237 nan 8.370 nan 0.000 0.485 137 W N 0.443 121.653 121.300 -0.150 0.000 3.330 137 W HA 0.247 4.907 4.660 -0.000 0.000 0.348 137 W C -0.024 176.514 176.519 0.031 0.000 1.205 137 W CA -0.308 56.983 57.345 -0.090 0.000 1.841 137 W CB -0.951 28.465 29.460 -0.074 0.000 1.084 137 W HN 0.192 nan 8.180 nan 0.000 0.665 138 H N -0.041 119.160 119.070 0.218 0.000 2.572 138 H HA 0.318 4.873 4.556 -0.001 0.000 0.248 138 H C -0.381 174.995 175.328 0.079 0.000 1.397 138 H CA -0.539 55.608 56.048 0.164 0.000 1.319 138 H CB 0.925 30.909 29.762 0.370 0.000 1.452 138 H HN -0.438 nan 8.280 nan 0.000 0.535 139 V N 3.070 122.919 119.914 -0.108 0.000 2.368 139 V HA 0.312 4.432 4.120 -0.001 0.000 0.266 139 V C 0.941 177.077 176.094 0.071 0.000 1.045 139 V CA -0.530 61.768 62.300 -0.004 0.000 0.899 139 V CB 0.889 32.687 31.823 -0.041 0.000 1.006 139 V HN 0.768 nan 8.190 nan 0.000 0.470 140 G N 3.399 112.393 108.800 0.323 0.000 2.552 140 G HA2 0.686 4.645 3.960 -0.001 0.000 0.324 140 G HA3 0.686 4.645 3.960 -0.001 0.000 0.324 140 G C -1.149 173.922 174.900 0.284 0.000 1.217 140 G CA -0.635 44.690 45.100 0.375 0.000 0.989 140 G HN 0.512 nan 8.290 nan 0.000 0.490 141 V N 0.355 120.351 119.914 0.137 0.000 2.638 141 V HA 0.544 4.664 4.120 -0.001 0.000 0.306 141 V C -0.168 175.923 176.094 -0.006 0.000 1.052 141 V CA -0.758 61.511 62.300 -0.053 0.000 0.885 141 V CB 1.778 33.421 31.823 -0.300 0.000 0.999 141 V HN 0.747 nan 8.190 nan 0.000 0.424 142 R N 2.057 122.578 120.500 0.035 0.000 2.637 142 R HA 0.672 5.012 4.340 -0.001 0.000 0.291 142 R C -0.940 175.471 176.300 0.184 0.000 0.963 142 R CA -0.762 55.392 56.100 0.089 0.000 0.901 142 R CB 2.490 32.842 30.300 0.087 0.000 1.160 142 R HN 0.525 nan 8.270 nan 0.000 0.457 143 V N 3.859 123.896 119.914 0.206 0.000 2.488 143 V HA 0.049 4.168 4.120 -0.001 0.000 0.277 143 V C 0.871 177.013 176.094 0.082 0.000 1.046 143 V CA 0.227 62.678 62.300 0.252 0.000 0.986 143 V CB 0.905 32.846 31.823 0.197 0.000 0.989 143 V HN 0.744 nan 8.190 nan 0.000 0.475 144 K N 3.312 123.718 120.400 0.010 0.000 2.097 144 K HA -0.126 4.194 4.320 -0.001 0.000 0.206 144 K C 2.255 178.846 176.600 -0.016 0.000 1.049 144 K CA 1.555 57.835 56.287 -0.011 0.000 0.933 144 K CB -0.221 32.251 32.500 -0.046 0.000 0.717 144 K HN 0.948 nan 8.250 nan 0.000 0.442 145 S N 0.915 116.593 115.700 -0.037 0.000 2.368 145 S HA -0.204 4.266 4.470 -0.001 0.000 0.226 145 S C 2.125 176.720 174.600 -0.009 0.000 1.044 145 S CA 2.170 60.352 58.200 -0.030 0.000 1.062 145 S CB -0.825 62.350 63.200 -0.042 0.000 0.931 145 S HN 0.457 nan 8.310 nan 0.000 0.440 146 T N -4.037 110.518 114.554 0.002 0.000 3.010 146 T HA 0.569 4.919 4.350 -0.001 0.000 0.257 146 T C 1.558 176.270 174.700 0.021 0.000 1.020 146 T CA 0.695 62.801 62.100 0.010 0.000 0.938 146 T CB 0.185 69.059 68.868 0.009 0.000 1.049 146 T HN 1.403 nan 8.240 nan 0.000 0.522 147 G N 1.874 110.692 108.800 0.030 0.000 2.179 147 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.260 147 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.260 147 G C 0.016 174.944 174.900 0.048 0.000 0.977 147 G CA 0.318 45.443 45.100 0.040 0.000 0.641 147 G HN 0.812 nan 8.290 nan 0.000 0.533 148 K N 0.733 121.160 120.400 0.045 0.000 2.401 148 K HA 0.351 4.671 4.320 -0.001 0.000 0.278 148 K C 0.634 177.270 176.600 0.060 0.000 1.018 148 K CA -0.636 55.679 56.287 0.047 0.000 0.981 148 K CB 0.169 32.688 32.500 0.033 0.000 0.933 148 K HN 0.220 nan 8.250 nan 0.000 0.477 149 L N 6.053 127.315 121.223 0.065 0.000 2.418 149 L HA -0.004 4.336 4.340 -0.001 0.000 0.274 149 L C 0.889 177.813 176.870 0.091 0.000 1.135 149 L CA 0.024 54.912 54.840 0.079 0.000 0.870 149 L CB 0.926 43.028 42.059 0.071 0.000 1.154 149 L HN 0.678 nan 8.230 nan 0.000 0.462 150 V N 1.072 121.026 119.914 0.068 0.000 3.502 150 V HA 0.585 4.705 4.120 -0.001 0.000 0.288 150 V C 0.291 176.429 176.094 0.074 0.000 1.461 150 V CA 0.414 62.756 62.300 0.069 0.000 1.029 150 V CB 0.346 32.141 31.823 -0.047 0.000 0.843 150 V HN 0.706 nan 8.190 nan 0.000 0.438 151 A N -0.062 122.804 122.820 0.077 0.000 2.612 151 A HA 0.878 5.198 4.320 -0.001 0.000 0.293 151 A C -1.775 175.972 177.584 0.271 0.000 1.075 151 A CA -0.497 51.617 52.037 0.127 0.000 0.680 151 A CB 2.474 21.473 19.000 -0.002 0.000 1.279 151 A HN 0.751 nan 8.150 nan 0.000 0.411 152 F N -0.062 119.954 119.950 0.111 0.000 2.678 152 F HA 0.811 5.338 4.527 -0.000 0.000 0.308 152 F C -1.590 174.310 175.800 0.166 0.000 1.118 152 F CA -0.627 57.451 58.000 0.129 0.000 0.959 152 F CB 1.490 40.540 39.000 0.083 0.000 1.305 152 F HN 0.757 nan 8.300 nan 0.000 0.443 153 I N 3.096 123.246 120.570 -0.700 0.000 2.787 153 I HA 0.783 4.953 4.170 -0.001 0.000 0.294 153 I C -1.852 173.858 176.117 -0.679 0.000 1.365 153 I CA -0.464 60.603 61.300 -0.389 0.000 1.029 153 I CB 1.882 39.818 38.000 -0.107 0.000 1.313 153 I HN 0.896 nan 8.210 nan 0.000 0.431 154 A N 5.134 127.834 122.820 -0.201 0.000 2.423 154 A HA 0.993 5.312 4.320 -0.001 0.000 0.304 154 A C -1.363 176.285 177.584 0.107 0.000 1.104 154 A CA -0.346 51.704 52.037 0.022 0.000 0.757 154 A CB 1.816 20.994 19.000 0.296 0.000 1.313 154 A HN 1.002 nan 8.150 nan 0.000 0.423 155 A N 0.763 123.666 122.820 0.137 0.000 2.374 155 A HA 0.775 5.095 4.320 -0.001 0.000 0.305 155 A C -0.425 177.314 177.584 0.257 0.000 1.053 155 A CA -0.393 51.646 52.037 0.003 0.000 0.726 155 A CB 1.156 19.878 19.000 -0.463 0.000 1.229 155 A HN 0.841 nan 8.150 nan 0.000 0.431 156 T N 4.806 119.501 114.554 0.236 0.000 2.824 156 T HA 0.641 4.990 4.350 -0.001 0.000 0.282 156 T C -2.861 171.989 174.700 0.250 0.000 0.993 156 T CA -1.167 61.135 62.100 0.337 0.000 0.967 156 T CB 1.669 70.727 68.868 0.317 0.000 0.960 156 T HN 0.517 nan 8.240 nan 0.000 0.441 157 P HA 0.329 nan 4.420 nan 0.000 0.268 157 P C -0.832 176.510 177.300 0.070 0.000 1.205 157 P CA -0.219 63.008 63.100 0.211 0.000 0.771 157 P CB 0.910 32.759 31.700 0.249 0.000 0.858 158 V N 2.536 122.382 119.914 -0.114 0.000 3.147 158 V HA 0.490 4.610 4.120 -0.001 0.000 0.299 158 V C -1.265 174.520 176.094 -0.516 0.000 1.302 158 V CA -0.365 61.735 62.300 -0.334 0.000 1.015 158 V CB 2.648 34.160 31.823 -0.518 0.000 1.086 158 V HN 0.536 nan 8.190 nan 0.000 0.437 159 T N 6.030 120.253 114.554 -0.551 0.000 2.792 159 T HA 0.735 5.084 4.350 -0.001 0.000 0.280 159 T C -1.072 173.309 174.700 -0.532 0.000 0.990 159 T CA 0.035 61.862 62.100 -0.454 0.000 0.960 159 T CB 0.855 69.579 68.868 -0.240 0.000 0.939 159 T HN 0.428 nan 8.240 nan 0.000 0.439 160 F N 1.691 121.553 119.950 -0.147 0.000 2.541 160 F HA 0.720 5.246 4.527 -0.001 0.000 0.331 160 F C 0.448 176.153 175.800 -0.160 0.000 1.057 160 F CA -1.336 56.567 58.000 -0.162 0.000 0.975 160 F CB 1.559 40.464 39.000 -0.157 0.000 1.246 160 F HN 0.260 nan 8.300 nan 0.000 0.484 161 K N 1.660 122.106 120.400 0.077 0.000 2.513 161 K HA 0.550 4.870 4.320 -0.001 0.000 0.251 161 K C -1.979 174.598 176.600 -0.039 0.000 0.939 161 K CA -0.501 55.772 56.287 -0.024 0.000 0.793 161 K CB 1.479 33.928 32.500 -0.085 0.000 1.241 161 K HN 0.662 nan 8.250 nan 0.000 0.431 162 L N 5.189 126.378 121.223 -0.057 0.000 2.270 162 L HA 0.273 4.613 4.340 -0.001 0.000 0.286 162 L C 0.944 177.799 176.870 -0.024 0.000 1.059 162 L CA -0.367 54.441 54.840 -0.053 0.000 0.839 162 L CB 0.825 42.846 42.059 -0.062 0.000 1.221 162 L HN 0.790 nan 8.230 nan 0.000 0.431 163 N N 1.853 120.539 118.700 -0.023 0.000 2.104 163 N HA -0.192 4.547 4.740 -0.001 0.000 0.190 163 N C 1.457 176.969 175.510 0.002 0.000 1.024 163 N CA 1.257 54.291 53.050 -0.026 0.000 0.853 163 N CB 0.132 38.592 38.487 -0.045 0.000 1.008 163 N HN 0.513 nan 8.380 nan 0.000 0.424 164 K N 0.392 120.816 120.400 0.040 0.000 2.032 164 K HA -0.099 4.220 4.320 -0.001 0.000 0.209 164 K C 2.014 178.669 176.600 0.092 0.000 1.048 164 K CA 1.693 58.032 56.287 0.086 0.000 0.927 164 K CB -0.113 32.500 32.500 0.189 0.000 0.712 164 K HN 0.247 nan 8.250 nan 0.000 0.441 165 S N 0.113 115.864 115.700 0.085 0.000 2.575 165 S HA 0.004 4.474 4.470 -0.001 0.000 0.215 165 S C 0.533 175.156 174.600 0.039 0.000 0.966 165 S CA -0.138 58.105 58.200 0.072 0.000 0.911 165 S CB -0.183 63.055 63.200 0.064 0.000 0.780 165 S HN 0.373 nan 8.310 nan 0.000 0.514 166 N N 1.305 120.016 118.700 0.018 0.000 2.721 166 N HA -0.131 4.609 4.740 -0.001 0.000 0.249 166 N C -1.271 174.237 175.510 -0.003 0.000 1.072 166 N CA 0.522 53.570 53.050 -0.004 0.000 0.710 166 N CB -0.506 37.979 38.487 -0.003 0.000 0.993 166 N HN 0.394 nan 8.380 nan 0.000 0.547 167 K N 0.836 121.238 120.400 0.003 0.000 2.183 167 K HA 0.398 4.717 4.320 -0.001 0.000 0.274 167 K C -0.150 176.438 176.600 -0.021 0.000 1.009 167 K CA -0.504 55.789 56.287 0.009 0.000 0.888 167 K CB 2.200 34.731 32.500 0.053 0.000 1.078 167 K HN -0.042 nan 8.250 nan 0.000 0.459 168 V N 5.201 125.105 119.914 -0.016 0.000 2.398 168 V HA 0.465 4.585 4.120 -0.001 0.000 0.286 168 V C 0.053 176.140 176.094 -0.011 0.000 1.026 168 V CA -0.757 61.525 62.300 -0.029 0.000 0.868 168 V CB 1.128 32.929 31.823 -0.037 0.000 0.982 168 V HN 0.563 nan 8.190 nan 0.000 0.443 169 I N 3.455 124.017 120.570 -0.013 0.000 2.468 169 I HA 0.373 4.542 4.170 -0.001 0.000 0.285 169 I C -0.797 175.314 176.117 -0.011 0.000 1.039 169 I CA -0.602 60.702 61.300 0.007 0.000 1.074 169 I CB 2.002 39.990 38.000 -0.020 0.000 1.228 169 I HN 0.424 nan 8.210 nan 0.000 0.436 170 D N 4.841 125.241 120.400 -0.001 0.000 2.339 170 D HA 0.390 5.029 4.640 -0.001 0.000 0.256 170 D C -0.187 176.102 176.300 -0.017 0.000 1.214 170 D CA 0.571 54.552 54.000 -0.031 0.000 0.877 170 D CB 1.054 41.860 40.800 0.010 0.000 1.111 170 D HN 0.499 nan 8.370 nan 0.000 0.478 171 S N 0.612 116.252 115.700 -0.099 0.000 3.331 171 S HA 0.721 5.190 4.470 -0.001 0.000 0.316 171 S C -0.692 173.844 174.600 -0.107 0.000 1.104 171 S CA -0.729 57.436 58.200 -0.058 0.000 0.977 171 S CB 1.566 64.805 63.200 0.065 0.000 1.370 171 S HN 0.224 nan 8.310 nan 0.000 0.731 172 V N 0.793 120.660 119.914 -0.078 0.000 3.120 172 V HA 0.484 4.603 4.120 -0.001 0.000 0.303 172 V C -1.674 174.424 176.094 0.006 0.000 1.238 172 V CA -0.577 61.667 62.300 -0.092 0.000 1.008 172 V CB 2.094 33.762 31.823 -0.258 0.000 1.064 172 V HN 0.842 nan 8.190 nan 0.000 0.434 173 E N 3.784 124.001 120.200 0.029 0.000 2.166 173 E HA 0.540 4.890 4.350 -0.001 0.000 0.275 173 E C -1.363 175.294 176.600 0.095 0.000 0.941 173 E CA -0.584 55.877 56.400 0.101 0.000 0.784 173 E CB 1.535 31.293 29.700 0.096 0.000 1.115 173 E HN 0.599 nan 8.360 nan 0.000 0.399 174 I N 5.146 125.798 120.570 0.136 0.000 2.321 174 I HA 0.258 4.428 4.170 -0.001 0.000 0.291 174 I C -0.182 176.094 176.117 0.265 0.000 0.998 174 I CA -0.448 60.961 61.300 0.180 0.000 1.227 174 I CB 0.740 38.866 38.000 0.210 0.000 1.368 174 I HN 0.557 nan 8.210 nan 0.000 0.466 175 N N 4.448 123.291 118.700 0.239 0.000 3.344 175 N HA 0.429 5.169 4.740 -0.001 0.000 0.296 175 N C -0.229 175.477 175.510 0.327 0.000 1.571 175 N CA -1.055 52.124 53.050 0.215 0.000 0.844 175 N CB 0.517 39.013 38.487 0.015 0.000 1.718 175 N HN 0.359 nan 8.380 nan 0.000 0.589 176 F N -1.872 118.178 119.950 0.166 0.000 3.090 176 F HA -0.146 4.381 4.527 -0.001 0.000 0.282 176 F C 0.059 176.020 175.800 0.269 0.000 0.923 176 F CA -0.026 58.025 58.000 0.085 0.000 0.977 176 F CB -0.989 38.119 39.000 0.179 0.000 0.954 176 F HN 0.525 nan 8.300 nan 0.000 0.695 177 L N 1.688 123.194 121.223 0.471 0.000 2.433 177 L HA 0.385 4.725 4.340 -0.001 0.000 0.284 177 L C -0.063 177.107 176.870 0.500 0.000 1.120 177 L CA -0.323 54.760 54.840 0.404 0.000 0.879 177 L CB 0.109 42.388 42.059 0.366 0.000 1.232 177 L HN 0.371 nan 8.230 nan 0.000 0.454 178 C N 6.798 126.366 119.300 0.446 0.000 2.441 178 C HA 0.700 5.159 4.460 -0.001 0.000 0.318 178 C C -0.208 174.958 174.990 0.294 0.000 1.222 178 C CA -0.843 58.445 59.018 0.451 0.000 1.474 178 C CB 0.705 28.720 27.740 0.459 0.000 2.125 178 C HN 0.799 nan 8.230 nan 0.000 0.479 179 I N 5.683 126.392 120.570 0.231 0.000 2.498 179 I HA 0.309 4.479 4.170 -0.001 0.000 0.290 179 I C 0.174 176.377 176.117 0.144 0.000 1.032 179 I CA -0.499 60.891 61.300 0.151 0.000 1.073 179 I CB 1.276 39.337 38.000 0.101 0.000 1.251 179 I HN 0.696 nan 8.210 nan 0.000 0.426 180 H N 6.185 125.294 119.070 0.064 0.000 3.038 180 H HA 0.027 4.583 4.556 -0.001 0.000 0.338 180 H C 0.583 175.945 175.328 0.058 0.000 1.041 180 H CA 1.078 57.165 56.048 0.066 0.000 1.394 180 H CB 1.144 30.931 29.762 0.042 0.000 1.357 180 H HN 0.599 nan 8.280 nan 0.000 0.600 181 K N 3.039 123.322 120.400 -0.195 0.000 2.209 181 K HA -0.106 4.214 4.320 -0.001 0.000 0.204 181 K C 1.513 178.197 176.600 0.141 0.000 1.048 181 K CA 0.843 57.120 56.287 -0.016 0.000 0.940 181 K CB 0.301 32.748 32.500 -0.088 0.000 0.729 181 K HN 0.397 nan 8.250 nan 0.000 0.451 182 K N 0.617 121.249 120.400 0.385 0.000 2.459 182 K HA 0.072 4.392 4.320 -0.001 0.000 0.193 182 K C 1.296 177.999 176.600 0.172 0.000 1.030 182 K CA 0.549 56.989 56.287 0.254 0.000 1.026 182 K CB 0.345 32.987 32.500 0.237 0.000 0.809 182 K HN 0.206 nan 8.250 nan 0.000 0.504 183 L N 0.440 121.767 121.223 0.174 0.000 2.910 183 L HA 0.206 4.546 4.340 -0.001 0.000 0.252 183 L C 1.262 178.172 176.870 0.067 0.000 1.195 183 L CA -0.311 54.588 54.840 0.097 0.000 1.003 183 L CB 0.218 42.297 42.059 0.033 0.000 1.328 183 L HN -0.176 nan 8.230 nan 0.000 0.540 184 R N 1.547 122.092 120.500 0.075 0.000 2.241 184 R HA -0.069 4.271 4.340 -0.001 0.000 0.224 184 R C 1.197 177.525 176.300 0.046 0.000 1.101 184 R CA 0.729 56.863 56.100 0.056 0.000 0.995 184 R CB -0.521 29.810 30.300 0.052 0.000 0.870 184 R HN 0.561 nan 8.270 nan 0.000 0.463 185 N N -0.076 118.654 118.700 0.050 0.000 2.251 185 N HA -0.005 4.735 4.740 -0.001 0.000 0.217 185 N C 0.398 175.936 175.510 0.045 0.000 1.124 185 N CA 0.011 53.087 53.050 0.043 0.000 0.843 185 N CB 0.358 38.870 38.487 0.043 0.000 1.024 185 N HN -0.153 nan 8.380 nan 0.000 0.501 186 K N 0.633 121.061 120.400 0.046 0.000 2.387 186 K HA 0.146 4.466 4.320 -0.001 0.000 0.198 186 K C 0.097 176.716 176.600 0.033 0.000 1.022 186 K CA -0.320 55.998 56.287 0.052 0.000 1.128 186 K CB 0.137 32.676 32.500 0.066 0.000 0.853 186 K HN 0.256 nan 8.250 nan 0.000 0.523 187 R N 1.052 121.567 120.500 0.025 0.000 3.416 187 R HA -0.176 4.163 4.340 -0.001 0.000 0.263 187 R C 0.399 176.705 176.300 0.010 0.000 1.053 187 R CA 0.050 56.161 56.100 0.018 0.000 0.705 187 R CB -1.865 28.447 30.300 0.019 0.000 1.124 187 R HN 0.202 nan 8.270 nan 0.000 0.444 188 L N -1.067 120.156 121.223 -0.001 0.000 2.270 188 L HA -0.008 4.332 4.340 -0.001 0.000 0.210 188 L C 2.621 179.497 176.870 0.011 0.000 1.104 188 L CA 1.055 55.886 54.840 -0.016 0.000 0.804 188 L CB -0.323 41.693 42.059 -0.072 0.000 0.937 188 L HN 0.528 nan 8.230 nan 0.000 0.450 189 A N 1.389 124.218 122.820 0.014 0.000 1.859 189 A HA -0.159 4.161 4.320 -0.001 0.000 0.217 189 A C -0.098 177.470 177.584 -0.027 0.000 1.198 189 A CA 1.918 53.960 52.037 0.007 0.000 0.629 189 A CB -1.956 17.050 19.000 0.010 0.000 0.830 189 A HN 0.272 nan 8.150 nan 0.000 0.446 190 P HA -0.098 nan 4.420 nan 0.000 0.218 190 P C 1.542 178.826 177.300 -0.028 0.000 1.148 190 P CA 1.464 64.524 63.100 -0.067 0.000 0.822 190 P CB -0.289 31.377 31.700 -0.057 0.000 0.784 191 V N -0.300 119.633 119.914 0.032 0.000 2.453 191 V HA -0.179 3.940 4.120 -0.001 0.000 0.247 191 V C 2.676 178.879 176.094 0.181 0.000 1.048 191 V CA 1.370 63.740 62.300 0.117 0.000 1.049 191 V CB -1.208 30.707 31.823 0.154 0.000 0.672 191 V HN 0.024 nan 8.190 nan 0.000 0.457 192 L N -0.646 120.664 121.223 0.146 0.000 2.056 192 L HA -0.143 4.196 4.340 -0.001 0.000 0.207 192 L C 2.355 179.229 176.870 0.007 0.000 1.078 192 L CA 1.618 56.550 54.840 0.154 0.000 0.749 192 L CB -0.424 41.699 42.059 0.108 0.000 0.901 192 L HN 0.252 nan 8.230 nan 0.000 0.433 193 I N -0.665 119.872 120.570 -0.054 0.000 2.315 193 I HA -0.261 3.908 4.170 -0.001 0.000 0.248 193 I C 2.699 178.735 176.117 -0.135 0.000 1.117 193 I CA 1.087 62.313 61.300 -0.123 0.000 1.404 193 I CB -0.272 37.602 38.000 -0.209 0.000 1.071 193 I HN 0.201 nan 8.210 nan 0.000 0.419 194 K N 0.623 120.957 120.400 -0.111 0.000 2.057 194 K HA -0.241 4.079 4.320 -0.001 0.000 0.207 194 K C 2.047 178.563 176.600 -0.141 0.000 1.049 194 K CA 1.618 57.838 56.287 -0.111 0.000 0.931 194 K CB -0.021 32.442 32.500 -0.062 0.000 0.714 194 K HN 0.160 nan 8.250 nan 0.000 0.440 195 E N 1.116 121.216 120.200 -0.167 0.000 2.072 195 E HA -0.141 4.208 4.350 -0.001 0.000 0.190 195 E C 1.811 178.227 176.600 -0.306 0.000 0.982 195 E CA 0.811 57.010 56.400 -0.335 0.000 0.803 195 E CB -0.266 29.001 29.700 -0.721 0.000 0.755 195 E HN 0.187 nan 8.360 nan 0.000 0.453 196 I N 0.306 120.730 120.570 -0.243 0.000 2.315 196 I HA -0.169 4.001 4.170 -0.001 0.000 0.248 196 I C 1.914 177.858 176.117 -0.289 0.000 1.117 196 I CA 1.535 62.683 61.300 -0.254 0.000 1.404 196 I CB -0.602 37.271 38.000 -0.212 0.000 1.071 196 I HN 0.089 nan 8.210 nan 0.000 0.419 197 T N 0.830 115.250 114.554 -0.223 0.000 2.788 197 T HA -0.194 4.156 4.350 -0.001 0.000 0.268 197 T C 2.053 176.618 174.700 -0.225 0.000 1.044 197 T CA 1.541 63.516 62.100 -0.209 0.000 1.139 197 T CB -0.288 68.495 68.868 -0.142 0.000 0.867 197 T HN 0.373 nan 8.240 nan 0.000 0.454 198 R N 0.959 121.341 120.500 -0.197 0.000 2.073 198 R HA -0.033 4.307 4.340 -0.001 0.000 0.234 198 R C 2.540 178.737 176.300 -0.171 0.000 1.134 198 R CA 1.253 57.251 56.100 -0.170 0.000 0.952 198 R CB -0.089 30.116 30.300 -0.159 0.000 0.850 198 R HN 0.309 nan 8.270 nan 0.000 0.433 199 R N 0.229 120.631 120.500 -0.163 0.000 2.105 199 R HA -0.118 4.221 4.340 -0.001 0.000 0.239 199 R C 2.362 178.691 176.300 0.050 0.000 1.135 199 R CA 1.769 57.848 56.100 -0.035 0.000 0.967 199 R CB -0.453 29.868 30.300 0.034 0.000 0.861 199 R HN 0.329 nan 8.270 nan 0.000 0.442 200 V N -1.366 118.407 119.914 -0.236 0.000 2.591 200 V HA -0.105 4.014 4.120 -0.001 0.000 0.249 200 V C 1.417 177.327 176.094 -0.306 0.000 1.053 200 V CA 1.585 63.717 62.300 -0.279 0.000 1.068 200 V CB -0.597 30.790 31.823 -0.727 0.000 0.689 200 V HN 0.249 nan 8.190 nan 0.000 0.462 201 N N 0.602 119.020 118.700 -0.470 0.000 2.205 201 N HA -0.205 4.535 4.740 -0.001 0.000 0.186 201 N C 1.776 176.949 175.510 -0.562 0.000 1.015 201 N CA 1.365 53.882 53.050 -0.888 0.000 0.862 201 N CB -0.205 37.826 38.487 -0.760 0.000 0.986 201 N HN 0.368 nan 8.380 nan 0.000 0.429 202 K N 0.988 121.248 120.400 -0.233 0.000 2.211 202 K HA -0.017 4.303 4.320 -0.001 0.000 0.203 202 K C 1.157 177.733 176.600 -0.040 0.000 1.050 202 K CA 0.948 57.186 56.287 -0.082 0.000 0.945 202 K CB 0.182 32.663 32.500 -0.032 0.000 0.732 202 K HN 0.076 nan 8.250 nan 0.000 0.451 203 Q N 0.250 120.036 119.800 -0.022 0.000 2.247 203 Q HA 0.080 4.420 4.340 -0.001 0.000 0.205 203 Q C -0.300 175.695 176.000 -0.008 0.000 0.896 203 Q CA 0.029 55.854 55.803 0.036 0.000 0.950 203 Q CB 0.090 28.951 28.738 0.206 0.000 1.054 203 Q HN 0.248 nan 8.270 nan 0.000 0.482 204 N N 0.317 118.952 118.700 -0.107 0.000 2.747 204 N HA -0.157 4.583 4.740 -0.001 0.000 0.249 204 N C -1.210 174.194 175.510 -0.177 0.000 1.107 204 N CA 0.306 53.353 53.050 -0.004 0.000 0.707 204 N CB -0.704 37.907 38.487 0.207 0.000 1.054 204 N HN 0.162 nan 8.380 nan 0.000 0.555 205 I N -0.276 119.988 120.570 -0.510 0.000 2.378 205 I HA 0.222 4.392 4.170 -0.001 0.000 0.291 205 I C 0.628 176.357 176.117 -0.646 0.000 0.992 205 I CA -0.370 60.740 61.300 -0.316 0.000 1.154 205 I CB 0.918 38.826 38.000 -0.153 0.000 1.315 205 I HN 0.169 nan 8.210 nan 0.000 0.448 206 W N 3.898 125.230 121.300 0.053 0.000 2.870 206 W HA 0.248 4.908 4.660 0.000 0.000 0.358 206 W C 0.208 176.787 176.519 0.100 0.000 1.043 206 W CA -0.180 57.205 57.345 0.065 0.000 1.692 206 W CB 0.576 30.077 29.460 0.068 0.000 1.100 206 W HN 0.310 nan 8.180 nan 0.000 0.557 207 Q N 1.069 120.999 119.800 0.216 0.000 2.372 207 Q HA 0.801 5.141 4.340 -0.001 0.000 0.273 207 Q C -0.758 175.332 176.000 0.149 0.000 1.078 207 Q CA -0.770 55.162 55.803 0.215 0.000 0.806 207 Q CB 2.559 31.416 28.738 0.199 0.000 1.332 207 Q HN -0.066 nan 8.270 nan 0.000 0.435 208 A N 1.758 124.681 122.820 0.172 0.000 2.515 208 A HA 0.703 5.023 4.320 -0.001 0.000 0.298 208 A C -1.637 175.971 177.584 0.041 0.000 1.059 208 A CA -0.642 51.471 52.037 0.126 0.000 0.698 208 A CB 1.577 20.653 19.000 0.127 0.000 1.289 208 A HN 0.572 nan 8.150 nan 0.000 0.404 209 L N 1.661 122.943 121.223 0.098 0.000 2.295 209 L HA 0.774 5.113 4.340 -0.001 0.000 0.285 209 L C -1.224 175.640 176.870 -0.011 0.000 1.035 209 L CA -0.320 54.513 54.840 -0.011 0.000 0.806 209 L CB 1.274 43.411 42.059 0.130 0.000 1.214 209 L HN 0.718 nan 8.230 nan 0.000 0.426 210 Y N 3.310 123.440 120.300 -0.283 0.000 2.457 210 Y HA 0.722 5.271 4.550 -0.001 0.000 0.343 210 Y C -0.819 175.065 175.900 -0.026 0.000 0.994 210 Y CA -0.491 57.509 58.100 -0.166 0.000 1.031 210 Y CB 1.971 40.255 38.460 -0.295 0.000 1.246 210 Y HN 0.764 nan 8.280 nan 0.000 0.449 211 T N 1.778 115.843 114.554 -0.814 0.000 2.903 211 T HA 0.974 5.324 4.350 -0.001 0.000 0.299 211 T C -0.358 173.912 174.700 -0.718 0.000 1.093 211 T CA -0.327 61.385 62.100 -0.647 0.000 1.002 211 T CB 1.787 70.338 68.868 -0.528 0.000 1.127 211 T HN 1.438 nan 8.240 nan 0.000 0.488 212 G N -0.493 108.090 108.800 -0.361 0.000 2.322 212 G HA2 0.498 4.457 3.960 -0.001 0.000 0.295 212 G HA3 0.498 4.457 3.960 -0.001 0.000 0.295 212 G C 0.368 175.292 174.900 0.040 0.000 1.369 212 G CA -0.126 44.889 45.100 -0.141 0.000 0.821 212 G HN 1.108 nan 8.290 nan 0.000 0.536 213 G N -0.298 108.565 108.800 0.105 0.000 2.623 213 G HA2 0.315 4.275 3.960 -0.001 0.000 0.214 213 G HA3 0.315 4.275 3.960 -0.001 0.000 0.214 213 G C 0.979 175.982 174.900 0.172 0.000 1.138 213 G CA 1.329 46.523 45.100 0.158 0.000 0.794 213 G HN 1.340 nan 8.290 nan 0.000 0.535 214 S N 0.091 115.903 115.700 0.187 0.000 2.568 214 S HA 0.299 4.769 4.470 -0.001 0.000 0.282 214 S C -0.004 174.743 174.600 0.246 0.000 1.338 214 S CA -0.213 58.102 58.200 0.192 0.000 1.045 214 S CB 1.574 64.896 63.200 0.204 0.000 0.873 214 S HN 0.126 nan 8.310 nan 0.000 0.516 215 I N 2.802 123.482 120.570 0.183 0.000 2.307 215 I HA 0.266 4.435 4.170 -0.001 0.000 0.287 215 I C -0.276 175.925 176.117 0.140 0.000 1.054 215 I CA -0.161 61.266 61.300 0.212 0.000 1.218 215 I CB 0.091 38.173 38.000 0.136 0.000 1.398 215 I HN 0.435 nan 8.210 nan 0.000 0.475 216 L N 7.534 128.818 121.223 0.102 0.000 2.335 216 L HA 0.622 4.962 4.340 -0.001 0.000 0.268 216 L C -2.098 174.860 176.870 0.146 0.000 1.016 216 L CA -1.952 52.836 54.840 -0.087 0.000 0.805 216 L CB 1.176 42.903 42.059 -0.552 0.000 1.311 216 L HN 0.323 nan 8.230 nan 0.000 0.456 217 P HA 0.061 nan 4.420 nan 0.000 0.275 217 P C -0.373 177.109 177.300 0.305 0.000 1.228 217 P CA 0.081 63.291 63.100 0.183 0.000 0.786 217 P CB 0.561 32.322 31.700 0.103 0.000 0.927 218 T N -0.804 113.892 114.554 0.238 0.000 3.506 218 T HA -0.103 4.246 4.350 -0.001 0.000 0.407 218 T C -2.027 172.814 174.700 0.235 0.000 0.766 218 T CA -0.606 61.618 62.100 0.208 0.000 2.070 218 T CB -2.424 66.546 68.868 0.169 0.000 1.712 218 T HN 0.465 nan 8.240 nan 0.000 0.692 219 P HA 0.326 nan 4.420 nan 0.000 0.272 219 P C 1.311 178.574 177.300 -0.062 0.000 1.223 219 P CA -0.886 62.145 63.100 -0.115 0.000 0.784 219 P CB 0.798 32.324 31.700 -0.289 0.000 0.923 220 L N 0.669 121.828 121.223 -0.106 0.000 2.013 220 L HA -0.072 4.268 4.340 -0.001 0.000 0.212 220 L C 1.498 178.316 176.870 -0.087 0.000 1.073 220 L CA 2.284 57.072 54.840 -0.087 0.000 0.753 220 L CB -1.127 40.840 42.059 -0.153 0.000 0.890 220 L HN 0.717 nan 8.230 nan 0.000 0.432 221 T N -3.551 110.946 114.554 -0.096 0.000 2.674 221 T HA 0.294 4.644 4.350 -0.001 0.000 0.298 221 T C -1.349 173.361 174.700 0.016 0.000 1.775 221 T CA -0.223 61.843 62.100 -0.058 0.000 0.960 221 T CB 0.710 69.520 68.868 -0.097 0.000 1.976 221 T HN -0.068 nan 8.240 nan 0.000 0.459 222 T N 1.050 115.634 114.554 0.051 0.000 2.971 222 T HA 0.649 4.999 4.350 -0.001 0.000 0.304 222 T C -0.749 174.052 174.700 0.169 0.000 1.038 222 T CA -0.436 61.746 62.100 0.136 0.000 1.007 222 T CB 0.798 69.715 68.868 0.082 0.000 1.055 222 T HN 0.834 nan 8.240 nan 0.000 0.451 223 C N 1.987 121.426 119.300 0.232 0.000 2.505 223 C HA 0.812 5.272 4.460 -0.001 0.000 0.358 223 C C 0.356 175.397 174.990 0.083 0.000 1.226 223 C CA -0.958 58.136 59.018 0.126 0.000 1.900 223 C CB 1.497 29.293 27.740 0.094 0.000 2.306 223 C HN 0.944 nan 8.230 nan 0.000 0.512 224 R N -0.001 120.457 120.500 -0.069 0.000 2.711 224 R HA 0.518 4.858 4.340 -0.001 0.000 0.284 224 R C -1.602 174.483 176.300 -0.357 0.000 0.968 224 R CA -0.378 55.536 56.100 -0.309 0.000 0.924 224 R CB 0.789 30.896 30.300 -0.321 0.000 1.162 224 R HN 0.719 nan 8.270 nan 0.000 0.465 225 Y N 1.713 121.858 120.300 -0.258 0.000 2.397 225 Y HA 0.121 4.670 4.550 -0.000 0.000 0.335 225 Y C 0.319 176.039 175.900 -0.299 0.000 1.213 225 Y CA 0.621 58.597 58.100 -0.205 0.000 1.391 225 Y CB 0.924 39.309 38.460 -0.125 0.000 1.293 225 Y HN 0.336 nan 8.280 nan 0.000 0.557 226 Q N 2.718 122.397 119.800 -0.202 0.000 2.397 226 Q HA 0.411 4.751 4.340 -0.001 0.000 0.275 226 Q C -1.276 174.580 176.000 -0.239 0.000 1.090 226 Q CA -0.796 54.926 55.803 -0.135 0.000 0.809 226 Q CB 2.699 31.453 28.738 0.026 0.000 1.362 226 Q HN 0.729 nan 8.270 nan 0.000 0.431 227 H N 0.852 120.153 119.070 0.385 0.000 2.679 227 H HA 0.477 5.032 4.556 -0.000 0.000 0.360 227 H C -0.723 174.615 175.328 0.017 0.000 1.105 227 H CA -0.685 55.513 56.048 0.251 0.000 1.196 227 H CB 2.543 32.457 29.762 0.253 0.000 1.636 227 H HN 0.323 nan 8.280 nan 0.000 0.531 228 R N 3.163 123.546 120.500 -0.195 0.000 2.352 228 R HA 0.336 4.676 4.340 -0.001 0.000 0.304 228 R C -3.072 172.980 176.300 -0.414 0.000 1.104 228 R CA -2.050 53.704 56.100 -0.576 0.000 0.991 228 R CB 0.459 29.854 30.300 -1.509 0.000 1.140 228 R HN 0.275 nan 8.270 nan 0.000 0.540 229 P HA -0.035 nan 4.420 nan 0.000 0.262 229 P C 0.069 177.106 177.300 -0.438 0.000 1.182 229 P CA 0.054 62.832 63.100 -0.537 0.000 0.761 229 P CB 0.573 31.785 31.700 -0.814 0.000 0.795 230 I N 1.532 121.929 120.570 -0.288 0.000 3.300 230 I HA 0.081 4.250 4.170 -0.001 0.000 0.279 230 I C 0.793 176.842 176.117 -0.114 0.000 1.172 230 I CA 1.234 62.424 61.300 -0.182 0.000 1.431 230 I CB -0.563 37.341 38.000 -0.159 0.000 1.240 230 I HN 0.330 nan 8.210 nan 0.000 0.453 231 N N 0.372 118.989 118.700 -0.139 0.000 2.904 231 N HA 0.013 4.753 4.740 -0.001 0.000 0.257 231 N C 0.484 175.954 175.510 -0.066 0.000 1.363 231 N CA -0.526 52.478 53.050 -0.076 0.000 0.856 231 N CB 0.199 38.617 38.487 -0.115 0.000 1.166 231 N HN 0.149 nan 8.380 nan 0.000 0.499 232 W N 2.743 123.957 121.300 -0.144 0.000 2.318 232 W HA -0.197 4.462 4.660 -0.001 0.000 0.313 232 W C 2.114 178.615 176.519 -0.031 0.000 1.221 232 W CA 1.870 59.150 57.345 -0.109 0.000 1.266 232 W CB -0.242 29.207 29.460 -0.018 0.000 1.150 232 W HN 0.407 nan 8.180 nan 0.000 0.496 233 S N -0.026 115.821 115.700 0.246 0.000 2.365 233 S HA -0.320 4.149 4.470 -0.001 0.000 0.225 233 S C 1.981 176.545 174.600 -0.060 0.000 1.039 233 S CA 2.026 60.319 58.200 0.157 0.000 1.033 233 S CB -0.567 62.749 63.200 0.194 0.000 0.887 233 S HN 0.372 nan 8.310 nan 0.000 0.447 234 K N 0.280 120.597 120.400 -0.138 0.000 2.103 234 K HA 0.057 4.377 4.320 -0.001 0.000 0.204 234 K C 2.073 178.458 176.600 -0.358 0.000 1.052 234 K CA 1.007 57.110 56.287 -0.306 0.000 0.945 234 K CB -0.207 32.032 32.500 -0.434 0.000 0.722 234 K HN 0.354 nan 8.250 nan 0.000 0.443 235 L N 0.105 121.090 121.223 -0.396 0.000 2.131 235 L HA -0.208 4.131 4.340 -0.001 0.000 0.210 235 L C 2.705 179.349 176.870 -0.377 0.000 1.092 235 L CA 1.292 55.887 54.840 -0.408 0.000 0.759 235 L CB -0.546 41.212 42.059 -0.502 0.000 0.903 235 L HN 0.439 nan 8.230 nan 0.000 0.435 236 H N -0.426 118.228 119.070 -0.695 0.000 2.372 236 H HA -0.172 4.383 4.556 -0.001 0.000 0.301 236 H C 1.744 176.897 175.328 -0.292 0.000 1.065 236 H CA 1.594 57.243 56.048 -0.666 0.000 1.364 236 H CB 0.399 29.534 29.762 -1.044 0.000 1.406 236 H HN 0.304 nan 8.280 nan 0.000 0.521 237 D N 0.489 120.765 120.400 -0.207 0.000 2.178 237 D HA -0.143 4.496 4.640 -0.001 0.000 0.201 237 D C 2.038 178.285 176.300 -0.088 0.000 0.980 237 D CA 1.542 55.474 54.000 -0.113 0.000 0.842 237 D CB -0.033 40.832 40.800 0.108 0.000 0.948 237 D HN 0.330 nan 8.370 nan 0.000 0.472 238 V N -3.658 116.213 119.914 -0.073 0.000 3.649 238 V HA 0.485 4.605 4.120 -0.001 0.000 0.275 238 V C 1.505 177.589 176.094 -0.016 0.000 1.281 238 V CA 0.571 62.875 62.300 0.007 0.000 1.143 238 V CB -0.202 31.692 31.823 0.118 0.000 0.892 238 V HN 0.278 nan 8.190 nan 0.000 0.441 239 G N -0.105 108.627 108.800 -0.113 0.000 2.157 239 G HA2 -0.366 3.594 3.960 -0.001 0.000 0.248 239 G HA3 -0.366 3.594 3.960 -0.001 0.000 0.248 239 G C 0.352 175.194 174.900 -0.098 0.000 0.979 239 G CA 0.536 45.560 45.100 -0.126 0.000 0.650 239 G HN 0.622 nan 8.290 nan 0.000 0.529 240 F N 1.867 121.712 119.950 -0.176 0.000 2.149 240 F HA 0.407 4.934 4.527 -0.001 0.000 0.294 240 F C 1.400 176.937 175.800 -0.437 0.000 1.095 240 F CA 1.716 59.593 58.000 -0.204 0.000 1.276 240 F CB 0.320 39.184 39.000 -0.227 0.000 1.023 240 F HN 0.126 nan 8.300 nan 0.000 0.480 241 S N 0.130 115.678 115.700 -0.254 0.000 2.537 241 S HA 0.392 4.862 4.470 -0.001 0.000 0.301 241 S C -1.138 173.209 174.600 -0.422 0.000 1.092 241 S CA -0.613 57.381 58.200 -0.344 0.000 1.048 241 S CB 1.096 64.100 63.200 -0.327 0.000 1.053 241 S HN 0.150 nan 8.310 nan 0.000 0.501 242 H N 1.044 120.231 119.070 0.196 0.000 2.573 242 H HA 0.398 4.954 4.556 -0.001 0.000 0.351 242 H C -0.622 174.957 175.328 0.418 0.000 1.163 242 H CA -0.830 55.387 56.048 0.281 0.000 1.205 242 H CB 1.311 31.167 29.762 0.157 0.000 1.605 242 H HN 0.340 nan 8.280 nan 0.000 0.525 243 L N 4.475 125.995 121.223 0.495 0.000 2.325 243 L HA 0.256 4.595 4.340 -0.001 0.000 0.284 243 L C -2.179 174.823 176.870 0.221 0.000 1.089 243 L CA -1.277 53.773 54.840 0.349 0.000 0.836 243 L CB 0.095 42.290 42.059 0.227 0.000 1.184 243 L HN 0.399 nan 8.230 nan 0.000 0.444 244 P HA 0.135 nan 4.420 nan 0.000 0.268 244 P C -2.045 175.289 177.300 0.057 0.000 1.208 244 P CA -0.878 62.282 63.100 0.099 0.000 0.777 244 P CB -0.069 31.668 31.700 0.061 0.000 0.875 245 P HA -0.252 nan 4.420 nan 0.000 0.214 245 P C 0.152 177.461 177.300 0.014 0.000 1.099 245 P CA 1.781 64.899 63.100 0.029 0.000 0.976 245 P CB -0.281 31.432 31.700 0.021 0.000 0.774 246 N N 0.186 118.885 118.700 -0.001 0.000 2.920 246 N HA 0.102 4.841 4.740 -0.001 0.000 0.310 246 N C 0.153 175.643 175.510 -0.033 0.000 1.384 246 N CA 0.161 53.203 53.050 -0.013 0.000 1.083 246 N CB 0.337 38.815 38.487 -0.015 0.000 1.389 246 N HN 0.335 nan 8.380 nan 0.000 0.521 247 Q N 0.156 119.934 119.800 -0.037 0.000 2.484 247 Q HA 0.451 4.791 4.340 -0.001 0.000 0.285 247 Q C 0.142 176.096 176.000 -0.077 0.000 1.097 247 Q CA -0.496 55.260 55.803 -0.079 0.000 0.802 247 Q CB 2.332 31.003 28.738 -0.111 0.000 1.444 247 Q HN 0.343 nan 8.270 nan 0.000 0.429 248 T N -3.157 111.326 114.554 -0.119 0.000 2.926 248 T HA 0.463 4.813 4.350 -0.001 0.000 0.289 248 T C 0.789 175.380 174.700 -0.181 0.000 1.054 248 T CA -0.774 61.269 62.100 -0.095 0.000 1.015 248 T CB 1.528 70.356 68.868 -0.066 0.000 1.167 248 T HN 0.416 nan 8.240 nan 0.000 0.526 249 K N 0.475 120.817 120.400 -0.098 0.000 2.097 249 K HA -0.080 4.239 4.320 -0.001 0.000 0.206 249 K C 2.466 178.970 176.600 -0.160 0.000 1.049 249 K CA 1.253 57.485 56.287 -0.092 0.000 0.933 249 K CB -0.430 32.159 32.500 0.148 0.000 0.717 249 K HN 0.487 nan 8.250 nan 0.000 0.442 250 S N 0.985 116.628 115.700 -0.096 0.000 2.356 250 S HA -0.133 4.337 4.470 -0.001 0.000 0.223 250 S C 2.165 176.670 174.600 -0.158 0.000 1.032 250 S CA 1.783 59.929 58.200 -0.089 0.000 1.005 250 S CB -0.151 63.016 63.200 -0.055 0.000 0.867 250 S HN 0.454 nan 8.310 nan 0.000 0.449 251 S N 1.663 117.247 115.700 -0.193 0.000 2.356 251 S HA -0.102 4.367 4.470 -0.001 0.000 0.223 251 S C 1.903 176.305 174.600 -0.331 0.000 1.032 251 S CA 1.167 59.235 58.200 -0.221 0.000 1.005 251 S CB -0.506 62.575 63.200 -0.198 0.000 0.867 251 S HN 0.280 nan 8.310 nan 0.000 0.449 252 M N 1.672 120.968 119.600 -0.506 0.000 2.065 252 M HA -0.027 4.452 4.480 -0.001 0.000 0.259 252 M C 2.424 178.416 176.300 -0.513 0.000 1.069 252 M CA 1.143 55.976 55.300 -0.777 0.000 1.110 252 M CB -1.860 29.700 32.600 -1.733 0.000 1.328 252 M HN 0.259 nan 8.290 nan 0.000 0.405 253 V N 0.688 120.407 119.914 -0.326 0.000 2.255 253 V HA -0.285 3.834 4.120 -0.001 0.000 0.247 253 V C 2.742 178.802 176.094 -0.057 0.000 1.051 253 V CA 2.066 64.347 62.300 -0.031 0.000 1.018 253 V CB -1.492 30.355 31.823 0.039 0.000 0.641 253 V HN 0.534 nan 8.190 nan 0.000 0.445 254 A N 0.479 123.225 122.820 -0.122 0.000 1.908 254 A HA -0.246 4.074 4.320 -0.001 0.000 0.218 254 A C 2.534 180.020 177.584 -0.165 0.000 1.181 254 A CA 2.426 54.394 52.037 -0.116 0.000 0.627 254 A CB -0.852 18.077 19.000 -0.119 0.000 0.818 254 A HN 0.710 nan 8.150 nan 0.000 0.445 255 S N -2.087 113.444 115.700 -0.281 0.000 2.474 255 S HA -0.102 4.367 4.470 -0.001 0.000 0.235 255 S C 1.348 175.659 174.600 -0.481 0.000 0.997 255 S CA 1.213 59.168 58.200 -0.408 0.000 0.949 255 S CB -0.539 62.325 63.200 -0.561 0.000 0.766 255 S HN 0.557 nan 8.310 nan 0.000 0.517 256 Y N 1.842 122.067 120.300 -0.126 0.000 2.467 256 Y HA 0.361 4.911 4.550 -0.001 0.000 0.250 256 Y C 1.043 176.890 175.900 -0.087 0.000 1.155 256 Y CA -0.665 57.376 58.100 -0.099 0.000 1.249 256 Y CB -0.360 38.062 38.460 -0.063 0.000 1.146 256 Y HN 0.144 nan 8.280 nan 0.000 0.524 257 T N 2.601 117.170 114.554 0.024 0.000 2.937 257 T HA 0.299 4.649 4.350 -0.001 0.000 0.316 257 T C -0.106 174.578 174.700 -0.026 0.000 1.079 257 T CA 0.417 62.516 62.100 -0.002 0.000 1.131 257 T CB 0.488 69.341 68.868 -0.024 0.000 1.000 257 T HN 0.038 nan 8.240 nan 0.000 0.549 258 L N 2.944 124.144 121.223 -0.038 0.000 2.376 258 L HA 0.492 4.832 4.340 -0.001 0.000 0.258 258 L C -2.193 174.641 176.870 -0.060 0.000 1.013 258 L CA -2.617 52.186 54.840 -0.061 0.000 0.822 258 L CB 2.036 44.044 42.059 -0.085 0.000 1.388 258 L HN 0.419 nan 8.230 nan 0.000 0.413 259 P HA 0.122 nan 4.420 nan 0.000 0.270 259 P C -0.521 176.742 177.300 -0.061 0.000 1.227 259 P CA 0.001 63.067 63.100 -0.058 0.000 0.788 259 P CB 0.515 32.180 31.700 -0.059 0.000 0.926 260 N N -0.722 117.946 118.700 -0.052 0.000 2.325 260 N HA 0.047 4.786 4.740 -0.001 0.000 0.182 260 N C -0.266 175.210 175.510 -0.055 0.000 1.088 260 N CA 0.111 53.128 53.050 -0.055 0.000 0.879 260 N CB 0.090 38.551 38.487 -0.044 0.000 0.983 260 N HN 0.329 nan 8.380 nan 0.000 0.471 261 N N 0.831 119.502 118.700 -0.048 0.000 2.284 261 N HA 0.335 5.075 4.740 -0.001 0.000 0.300 261 N C -2.830 172.655 175.510 -0.042 0.000 1.047 261 N CA -1.395 51.631 53.050 -0.039 0.000 0.821 261 N CB 1.782 40.254 38.487 -0.025 0.000 1.337 261 N HN -0.154 nan 8.380 nan 0.000 0.482 262 P HA 0.121 nan 4.420 nan 0.000 0.269 262 P C 0.607 177.894 177.300 -0.021 0.000 1.209 262 P CA -0.156 62.922 63.100 -0.037 0.000 0.776 262 P CB 1.155 32.843 31.700 -0.020 0.000 0.876 263 K N 1.434 121.818 120.400 -0.027 0.000 2.166 263 K HA 0.128 4.448 4.320 -0.001 0.000 0.201 263 K C 0.776 177.377 176.600 0.001 0.000 1.052 263 K CA 0.567 56.844 56.287 -0.018 0.000 0.969 263 K CB -0.310 32.171 32.500 -0.032 0.000 0.761 263 K HN 0.434 nan 8.250 nan 0.000 0.459 264 L N 3.086 124.318 121.223 0.014 0.000 2.455 264 L HA 0.010 4.350 4.340 -0.001 0.000 0.272 264 L C -0.039 176.855 176.870 0.041 0.000 1.174 264 L CA -0.295 54.565 54.840 0.033 0.000 0.869 264 L CB 0.096 42.189 42.059 0.057 0.000 1.130 264 L HN -0.102 nan 8.230 nan 0.000 0.474 265 K N 1.925 122.348 120.400 0.037 0.000 2.298 265 K HA 0.470 4.790 4.320 -0.001 0.000 0.280 265 K C 0.961 177.590 176.600 0.048 0.000 1.032 265 K CA 0.202 56.511 56.287 0.037 0.000 0.958 265 K CB 0.602 33.120 32.500 0.030 0.000 0.978 265 K HN 0.746 nan 8.250 nan 0.000 0.472 266 G N 1.004 109.833 108.800 0.049 0.000 2.176 266 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.253 266 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.253 266 G C -0.397 174.545 174.900 0.071 0.000 0.979 266 G CA 0.028 45.161 45.100 0.054 0.000 0.641 266 G HN 0.515 nan 8.290 nan 0.000 0.530 267 L N 1.493 122.766 121.223 0.082 0.000 2.360 267 L HA 0.774 5.114 4.340 -0.001 0.000 0.276 267 L C 0.640 177.592 176.870 0.137 0.000 1.121 267 L CA 0.082 54.989 54.840 0.111 0.000 0.845 267 L CB 0.378 42.504 42.059 0.111 0.000 1.143 267 L HN 0.581 nan 8.230 nan 0.000 0.452 268 R N 3.336 123.937 120.500 0.169 0.000 2.716 268 R HA 0.686 5.026 4.340 -0.001 0.000 0.271 268 R C -2.982 173.402 176.300 0.140 0.000 1.028 268 R CA -1.967 54.233 56.100 0.167 0.000 0.883 268 R CB 0.581 30.928 30.300 0.079 0.000 1.250 268 R HN 0.248 nan 8.270 nan 0.000 0.465 269 P HA 0.029 nan 4.420 nan 0.000 0.271 269 P C -0.553 176.624 177.300 -0.204 0.000 1.216 269 P CA -0.310 62.577 63.100 -0.354 0.000 0.776 269 P CB 0.594 32.104 31.700 -0.316 0.000 0.881 270 M N 2.924 122.379 119.600 -0.241 0.000 2.240 270 M HA 0.292 4.771 4.480 -0.001 0.000 0.333 270 M C -0.021 176.203 176.300 -0.128 0.000 1.110 270 M CA 0.614 55.834 55.300 -0.132 0.000 1.173 270 M CB 0.499 33.036 32.600 -0.105 0.000 1.458 270 M HN 0.495 nan 8.290 nan 0.000 0.458 271 T N 0.556 115.058 114.554 -0.087 0.000 2.831 271 T HA 0.560 4.910 4.350 -0.001 0.000 0.287 271 T C 0.879 175.542 174.700 -0.060 0.000 1.070 271 T CA -0.409 61.646 62.100 -0.075 0.000 1.010 271 T CB 1.112 69.947 68.868 -0.055 0.000 1.264 271 T HN 0.733 nan 8.240 nan 0.000 0.532 272 G N 0.375 109.145 108.800 -0.050 0.000 2.442 272 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.219 272 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.219 272 G C 1.283 176.168 174.900 -0.025 0.000 1.141 272 G CA 0.420 45.498 45.100 -0.036 0.000 0.763 272 G HN 0.743 nan 8.290 nan 0.000 0.554 273 K N 0.683 121.067 120.400 -0.026 0.000 2.362 273 K HA -0.034 4.285 4.320 -0.001 0.000 0.200 273 K C 1.202 177.788 176.600 -0.023 0.000 1.046 273 K CA 0.937 57.211 56.287 -0.021 0.000 0.952 273 K CB 0.039 32.528 32.500 -0.018 0.000 0.753 273 K HN 0.289 nan 8.250 nan 0.000 0.466 274 D N 0.661 121.043 120.400 -0.030 0.000 2.350 274 D HA -0.022 4.617 4.640 -0.001 0.000 0.213 274 D C 1.860 178.140 176.300 -0.034 0.000 1.031 274 D CA 0.171 54.150 54.000 -0.035 0.000 0.861 274 D CB 0.120 40.895 40.800 -0.043 0.000 0.926 274 D HN -0.139 nan 8.370 nan 0.000 0.520 275 V N 1.899 121.807 119.914 -0.009 0.000 2.250 275 V HA -0.319 3.800 4.120 -0.001 0.000 0.250 275 V C 2.698 178.773 176.094 -0.031 0.000 1.060 275 V CA 2.403 64.731 62.300 0.048 0.000 1.030 275 V CB -0.775 31.090 31.823 0.071 0.000 0.643 275 V HN 0.300 nan 8.190 nan 0.000 0.445 276 S N -0.884 114.778 115.700 -0.064 0.000 2.383 276 S HA -0.191 4.279 4.470 -0.001 0.000 0.227 276 S C 1.901 176.410 174.600 -0.152 0.000 1.026 276 S CA 1.711 59.838 58.200 -0.121 0.000 0.981 276 S CB -0.768 62.387 63.200 -0.075 0.000 0.818 276 S HN 0.606 nan 8.310 nan 0.000 0.472 277 T N 2.415 116.908 114.554 -0.103 0.000 2.777 277 T HA 0.017 4.366 4.350 -0.001 0.000 0.266 277 T C 1.938 176.558 174.700 -0.133 0.000 1.040 277 T CA 1.312 63.357 62.100 -0.092 0.000 1.141 277 T CB -0.544 68.294 68.868 -0.050 0.000 0.868 277 T HN 0.273 nan 8.240 nan 0.000 0.444 278 V N 1.478 121.294 119.914 -0.163 0.000 2.358 278 V HA -0.087 4.033 4.120 -0.001 0.000 0.246 278 V C 2.412 178.267 176.094 -0.399 0.000 1.047 278 V CA 1.105 63.253 62.300 -0.253 0.000 1.035 278 V CB -0.699 30.941 31.823 -0.305 0.000 0.658 278 V HN 0.291 nan 8.190 nan 0.000 0.452 279 L N 0.326 121.193 121.223 -0.592 0.000 2.013 279 L HA -0.180 4.159 4.340 -0.001 0.000 0.212 279 L C 2.541 178.939 176.870 -0.787 0.000 1.073 279 L CA 2.280 56.477 54.840 -1.071 0.000 0.753 279 L CB -0.786 40.622 42.059 -1.086 0.000 0.890 279 L HN 0.307 nan 8.230 nan 0.000 0.432 280 S N -0.773 114.663 115.700 -0.441 0.000 2.382 280 S HA -0.161 4.308 4.470 -0.001 0.000 0.228 280 S C 1.804 176.367 174.600 -0.062 0.000 1.027 280 S CA 1.369 59.445 58.200 -0.207 0.000 0.991 280 S CB -0.525 62.618 63.200 -0.095 0.000 0.823 280 S HN 0.453 nan 8.310 nan 0.000 0.469 281 L N 1.660 122.847 121.223 -0.060 0.000 2.017 281 L HA -0.023 4.317 4.340 -0.001 0.000 0.208 281 L C 2.102 179.060 176.870 0.145 0.000 1.073 281 L CA 1.474 56.356 54.840 0.071 0.000 0.745 281 L CB -0.675 41.427 42.059 0.071 0.000 0.894 281 L HN 0.288 nan 8.230 nan 0.000 0.432 282 L N -1.548 119.716 121.223 0.068 0.000 2.046 282 L HA -0.228 4.112 4.340 -0.001 0.000 0.208 282 L C 2.331 179.372 176.870 0.286 0.000 1.077 282 L CA 1.791 56.760 54.840 0.216 0.000 0.747 282 L CB -0.928 41.200 42.059 0.116 0.000 0.896 282 L HN 0.286 nan 8.230 nan 0.000 0.432 283 Y N 0.477 120.777 120.300 -0.000 0.000 2.145 283 Y HA -0.235 4.315 4.550 -0.000 0.000 0.286 283 Y C 2.651 178.539 175.900 -0.020 0.000 1.145 283 Y CA 1.429 59.518 58.100 -0.018 0.000 1.148 283 Y CB -0.830 37.602 38.460 -0.047 0.000 0.981 283 Y HN 0.274 nan 8.280 nan 0.000 0.507 284 K N -1.147 119.368 120.400 0.192 0.000 2.026 284 K HA -0.237 4.083 4.320 -0.001 0.000 0.208 284 K C 2.087 178.649 176.600 -0.063 0.000 1.048 284 K CA 1.660 58.014 56.287 0.112 0.000 0.929 284 K CB -0.594 32.034 32.500 0.213 0.000 0.713 284 K HN 0.239 nan 8.250 nan 0.000 0.439 285 Y N 2.395 122.613 120.300 -0.137 0.000 2.145 285 Y HA -0.263 4.286 4.550 -0.000 0.000 0.286 285 Y C 2.124 177.740 175.900 -0.474 0.000 1.145 285 Y CA 1.969 59.819 58.100 -0.416 0.000 1.148 285 Y CB -0.255 38.158 38.460 -0.079 0.000 0.981 285 Y HN 0.153 nan 8.280 nan 0.000 0.507 286 Q N -0.285 119.357 119.800 -0.263 0.000 2.515 286 Q HA -0.105 4.234 4.340 -0.001 0.000 0.214 286 Q C 1.169 176.888 176.000 -0.467 0.000 0.971 286 Q CA 0.850 56.440 55.803 -0.356 0.000 0.952 286 Q CB -0.246 28.613 28.738 0.201 0.000 0.999 286 Q HN 0.477 nan 8.270 nan 0.000 0.524 287 E N 2.049 121.967 120.200 -0.471 0.000 2.265 287 E HA -0.191 4.159 4.350 -0.001 0.000 0.196 287 E C 1.921 178.260 176.600 -0.435 0.000 0.996 287 E CA 1.232 57.420 56.400 -0.354 0.000 0.832 287 E CB -0.094 29.441 29.700 -0.275 0.000 0.756 287 E HN 0.666 nan 8.360 nan 0.000 0.491 288 R N 0.055 120.107 120.500 -0.747 0.000 2.235 288 R HA -0.013 4.327 4.340 -0.001 0.000 0.213 288 R C 0.417 176.375 176.300 -0.570 0.000 1.059 288 R CA 0.312 55.985 56.100 -0.711 0.000 0.997 288 R CB -0.246 29.483 30.300 -0.952 0.000 0.884 288 R HN -0.087 nan 8.270 nan 0.000 0.462 289 F N 1.479 121.316 119.950 -0.188 0.000 2.380 289 F HA 0.252 4.778 4.527 -0.001 0.000 0.321 289 F C 1.193 176.935 175.800 -0.097 0.000 1.103 289 F CA -1.345 56.582 58.000 -0.121 0.000 1.067 289 F CB 0.611 39.548 39.000 -0.104 0.000 1.265 289 F HN -0.259 nan 8.300 nan 0.000 0.517 290 D N 0.157 120.630 120.400 0.121 0.000 2.162 290 D HA 0.057 4.697 4.640 -0.001 0.000 0.205 290 D C 0.227 176.531 176.300 0.006 0.000 0.964 290 D CA 1.355 55.379 54.000 0.039 0.000 0.847 290 D CB 0.361 41.177 40.800 0.025 0.000 0.988 290 D HN 0.317 nan 8.370 nan 0.000 0.480 291 I N 1.064 121.627 120.570 -0.011 0.000 2.466 291 I HA 0.318 4.487 4.170 -0.001 0.000 0.289 291 I C -0.938 175.183 176.117 0.006 0.000 1.026 291 I CA -0.711 60.552 61.300 -0.061 0.000 1.078 291 I CB 1.457 39.341 38.000 -0.193 0.000 1.249 291 I HN -0.210 nan 8.210 nan 0.000 0.429 292 V N 3.295 123.236 119.914 0.045 0.000 3.156 292 V HA 0.601 4.721 4.120 -0.001 0.000 0.311 292 V C -1.136 175.023 176.094 0.108 0.000 1.208 292 V CA -0.721 61.640 62.300 0.103 0.000 1.063 292 V CB 1.754 33.637 31.823 0.099 0.000 1.098 292 V HN 0.845 nan 8.190 nan 0.000 0.452 293 Q N 0.441 120.257 119.800 0.027 0.000 2.309 293 Q HA 0.677 5.017 4.340 -0.001 0.000 0.264 293 Q C -1.945 173.844 176.000 -0.352 0.000 1.008 293 Q CA -0.814 54.867 55.803 -0.203 0.000 0.853 293 Q CB 1.924 30.431 28.738 -0.385 0.000 1.314 293 Q HN 0.713 nan 8.270 nan 0.000 0.448 294 L N 3.153 124.118 121.223 -0.429 0.000 2.334 294 L HA 0.619 4.959 4.340 -0.001 0.000 0.273 294 L C -1.189 175.495 176.870 -0.311 0.000 1.013 294 L CA -0.170 54.552 54.840 -0.197 0.000 0.816 294 L CB 1.444 43.409 42.059 -0.157 0.000 1.278 294 L HN 0.575 nan 8.230 nan 0.000 0.431 295 F N -1.130 118.935 119.950 0.192 0.000 2.588 295 F HA 0.678 5.204 4.527 -0.000 0.000 0.314 295 F C 0.592 176.469 175.800 0.128 0.000 1.069 295 F CA -0.985 57.115 58.000 0.167 0.000 0.931 295 F CB 1.615 40.766 39.000 0.253 0.000 1.260 295 F HN 0.486 nan 8.300 nan 0.000 0.465 296 T N -2.864 111.884 114.554 0.324 0.000 2.824 296 T HA 0.289 4.639 4.350 -0.001 0.000 0.277 296 T C 0.746 175.571 174.700 0.209 0.000 0.975 296 T CA -0.536 61.684 62.100 0.199 0.000 0.966 296 T CB 1.043 70.000 68.868 0.148 0.000 1.054 296 T HN 0.705 nan 8.240 nan 0.000 0.533 297 E N -0.105 120.168 120.200 0.122 0.000 2.150 297 E HA -0.139 4.210 4.350 -0.001 0.000 0.193 297 E C 2.058 178.747 176.600 0.148 0.000 0.985 297 E CA 0.989 57.455 56.400 0.109 0.000 0.814 297 E CB -0.005 29.723 29.700 0.047 0.000 0.752 297 E HN 0.886 nan 8.360 nan 0.000 0.466 298 E N 1.328 121.605 120.200 0.128 0.000 2.106 298 E HA -0.224 4.126 4.350 -0.001 0.000 0.192 298 E C 1.657 178.360 176.600 0.172 0.000 0.984 298 E CA 1.052 57.521 56.400 0.114 0.000 0.806 298 E CB 0.138 29.883 29.700 0.076 0.000 0.750 298 E HN 0.260 nan 8.360 nan 0.000 0.458 299 E N -0.249 120.104 120.200 0.255 0.000 2.047 299 E HA -0.163 4.186 4.350 -0.001 0.000 0.191 299 E C 1.856 178.765 176.600 0.516 0.000 0.987 299 E CA 0.970 57.602 56.400 0.388 0.000 0.799 299 E CB -0.229 29.794 29.700 0.539 0.000 0.752 299 E HN 0.254 nan 8.360 nan 0.000 0.449 300 F N 2.230 122.313 119.950 0.222 0.000 2.134 300 F HA -0.179 4.348 4.527 -0.000 0.000 0.299 300 F C 2.257 178.068 175.800 0.018 0.000 1.097 300 F CA 1.507 59.457 58.000 -0.083 0.000 1.264 300 F CB -0.032 38.785 39.000 -0.305 0.000 1.001 300 F HN -0.195 nan 8.300 nan 0.000 0.479 301 K N -0.924 119.553 120.400 0.129 0.000 2.032 301 K HA -0.309 4.011 4.320 -0.001 0.000 0.209 301 K C 2.240 178.849 176.600 0.014 0.000 1.048 301 K CA 1.979 58.280 56.287 0.023 0.000 0.927 301 K CB -0.551 31.980 32.500 0.052 0.000 0.712 301 K HN 0.453 nan 8.250 nan 0.000 0.441 302 H N -1.034 118.017 119.070 -0.031 0.000 2.290 302 H HA -0.162 4.394 4.556 -0.001 0.000 0.298 302 H C 1.647 176.955 175.328 -0.034 0.000 1.087 302 H CA 2.609 58.588 56.048 -0.116 0.000 1.291 302 H CB -0.369 29.215 29.762 -0.297 0.000 1.369 302 H HN 0.341 nan 8.280 nan 0.000 0.492 303 W N -0.505 120.914 121.300 0.198 0.000 2.425 303 W HA -0.104 4.556 4.660 -0.000 0.000 0.277 303 W C 1.957 178.713 176.519 0.395 0.000 1.231 303 W CA 0.219 57.769 57.345 0.341 0.000 1.248 303 W CB 0.155 29.857 29.460 0.404 0.000 1.117 303 W HN 0.290 nan 8.180 nan 0.000 0.568 304 M N -1.159 118.540 119.600 0.165 0.000 2.486 304 M HA 0.142 4.622 4.480 -0.001 0.000 0.264 304 M C 1.486 177.773 176.300 -0.022 0.000 1.125 304 M CA 1.236 56.542 55.300 0.010 0.000 1.144 304 M CB -0.817 31.520 32.600 -0.440 0.000 1.353 304 M HN 0.090 nan 8.290 nan 0.000 0.466 305 L N -1.174 120.011 121.223 -0.063 0.000 2.817 305 L HA 0.471 4.811 4.340 -0.001 0.000 0.248 305 L C 0.705 177.496 176.870 -0.132 0.000 1.133 305 L CA -0.073 54.700 54.840 -0.112 0.000 0.935 305 L CB 0.406 42.400 42.059 -0.109 0.000 1.266 305 L HN 0.383 nan 8.230 nan 0.000 0.535 306 G N -0.825 107.898 108.800 -0.128 0.000 2.497 306 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.686 306 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.686 306 G C 0.021 174.828 174.900 -0.154 0.000 1.288 306 G CA -0.127 44.885 45.100 -0.146 0.000 0.899 306 G HN 0.155 nan 8.290 nan 0.000 0.608 307 H N 0.121 119.082 119.070 -0.181 0.000 2.389 307 H HA -0.026 4.529 4.556 -0.001 0.000 0.299 307 H C 0.428 175.758 175.328 0.003 0.000 1.081 307 H CA 1.682 57.708 56.048 -0.037 0.000 1.345 307 H CB 0.383 30.149 29.762 0.008 0.000 1.393 307 H HN 0.426 nan 8.280 nan 0.000 0.520 308 D N 0.541 120.924 120.400 -0.029 0.000 2.373 308 D HA -0.024 4.616 4.640 -0.001 0.000 0.227 308 D C 1.045 177.306 176.300 -0.066 0.000 1.091 308 D CA -0.297 53.662 54.000 -0.070 0.000 0.840 308 D CB 1.003 41.803 40.800 -0.001 0.000 1.060 308 D HN 0.556 nan 8.370 nan 0.000 0.502 309 E N 2.702 122.857 120.200 -0.075 0.000 2.153 309 E HA -0.242 4.108 4.350 -0.001 0.000 0.194 309 E C -0.012 176.560 176.600 -0.047 0.000 0.988 309 E CA 0.940 57.305 56.400 -0.059 0.000 0.811 309 E CB -0.395 29.274 29.700 -0.052 0.000 0.746 309 E HN 0.405 nan 8.360 nan 0.000 0.466 310 N N 1.122 119.799 118.700 -0.039 0.000 2.455 310 N HA 0.077 4.816 4.740 -0.001 0.000 0.258 310 N C -1.209 174.285 175.510 -0.027 0.000 1.158 310 N CA -0.016 53.016 53.050 -0.030 0.000 0.893 310 N CB 1.111 39.585 38.487 -0.022 0.000 1.173 310 N HN 0.127 nan 8.380 nan 0.000 0.503 311 S N -1.560 114.119 115.700 -0.034 0.000 2.626 311 S HA 0.188 4.658 4.470 -0.001 0.000 0.275 311 S C -1.348 173.221 174.600 -0.053 0.000 1.175 311 S CA -1.164 57.016 58.200 -0.032 0.000 0.982 311 S CB 1.104 64.293 63.200 -0.018 0.000 1.093 311 S HN 0.141 nan 8.310 nan 0.000 0.472 312 D N 2.292 122.658 120.400 -0.057 0.000 2.531 312 D HA 0.173 4.812 4.640 -0.001 0.000 0.239 312 D C 0.392 176.624 176.300 -0.113 0.000 1.144 312 D CA 0.964 54.912 54.000 -0.086 0.000 0.869 312 D CB 0.774 41.534 40.800 -0.067 0.000 1.160 312 D HN 0.578 nan 8.370 nan 0.000 0.484 313 S N 2.814 118.416 115.700 -0.163 0.000 2.549 313 S HA 0.073 4.542 4.470 -0.001 0.000 0.283 313 S C 0.713 175.159 174.600 -0.256 0.000 1.320 313 S CA -0.301 57.774 58.200 -0.208 0.000 1.058 313 S CB 0.307 63.344 63.200 -0.272 0.000 0.882 313 S HN 0.570 nan 8.310 nan 0.000 0.498 314 N N 2.446 121.013 118.700 -0.222 0.000 2.236 314 N HA 0.159 4.899 4.740 -0.001 0.000 0.196 314 N C 0.692 176.046 175.510 -0.259 0.000 1.114 314 N CA -0.051 52.862 53.050 -0.228 0.000 0.859 314 N CB 0.595 39.013 38.487 -0.117 0.000 0.982 314 N HN 0.351 nan 8.380 nan 0.000 0.493 315 V N -0.332 119.378 119.914 -0.339 0.000 2.743 315 V HA 0.147 4.267 4.120 -0.001 0.000 0.237 315 V C 0.450 176.185 176.094 -0.598 0.000 1.113 315 V CA 0.393 62.434 62.300 -0.433 0.000 1.141 315 V CB 0.412 31.886 31.823 -0.581 0.000 0.873 315 V HN -0.037 nan 8.190 nan 0.000 0.486 316 V N 0.439 119.948 119.914 -0.675 0.000 2.435 316 V HA 0.624 4.743 4.120 -0.001 0.000 0.290 316 V C -0.637 175.212 176.094 -0.409 0.000 1.030 316 V CA -0.896 61.097 62.300 -0.510 0.000 0.881 316 V CB 1.445 33.063 31.823 -0.342 0.000 0.983 316 V HN 0.148 nan 8.190 nan 0.000 0.445 317 K N 2.597 122.729 120.400 -0.447 0.000 2.450 317 K HA 0.637 4.957 4.320 -0.001 0.000 0.257 317 K C -0.821 175.580 176.600 -0.333 0.000 0.953 317 K CA -0.208 55.768 56.287 -0.518 0.000 0.844 317 K CB 1.971 34.013 32.500 -0.764 0.000 1.103 317 K HN 0.731 nan 8.250 nan 0.000 0.429 318 S N 2.568 118.075 115.700 -0.321 0.000 2.502 318 S HA 0.620 5.090 4.470 -0.001 0.000 0.304 318 S C -1.135 173.218 174.600 -0.412 0.000 1.097 318 S CA -0.617 57.484 58.200 -0.165 0.000 1.045 318 S CB 0.630 63.807 63.200 -0.038 0.000 1.019 318 S HN 0.346 nan 8.310 nan 0.000 0.481 319 Y N 0.843 120.932 120.300 -0.351 0.000 2.536 319 Y HA 0.654 5.204 4.550 -0.001 0.000 0.347 319 Y C 0.071 175.809 175.900 -0.270 0.000 1.000 319 Y CA -1.012 56.833 58.100 -0.426 0.000 1.051 319 Y CB 1.598 39.557 38.460 -0.835 0.000 1.259 319 Y HN 0.495 nan 8.280 nan 0.000 0.468 320 V N -0.624 119.312 119.914 0.038 0.000 3.001 320 V HA 0.875 4.994 4.120 -0.001 0.000 0.314 320 V C -1.262 174.887 176.094 0.092 0.000 1.099 320 V CA -1.077 61.279 62.300 0.094 0.000 0.989 320 V CB 1.771 33.639 31.823 0.074 0.000 1.040 320 V HN 0.452 nan 8.190 nan 0.000 0.434 321 V N 3.324 123.304 119.914 0.111 0.000 2.376 321 V HA 0.489 4.608 4.120 -0.001 0.000 0.287 321 V C -0.173 175.972 176.094 0.085 0.000 1.015 321 V CA -0.335 62.027 62.300 0.102 0.000 0.834 321 V CB 1.222 33.117 31.823 0.120 0.000 1.001 321 V HN 1.116 nan 8.190 nan 0.000 0.428 322 E N 2.880 123.121 120.200 0.067 0.000 2.166 322 E HA 0.510 4.859 4.350 -0.001 0.000 0.275 322 E C -0.906 175.724 176.600 0.049 0.000 0.941 322 E CA -0.832 55.601 56.400 0.054 0.000 0.784 322 E CB 2.045 31.770 29.700 0.041 0.000 1.115 322 E HN 0.674 nan 8.360 nan 0.000 0.399 323 D N 1.842 122.270 120.400 0.046 0.000 2.346 323 D HA -0.177 4.463 4.640 -0.001 0.000 0.249 323 D C 0.985 177.304 176.300 0.032 0.000 1.308 323 D CA -0.237 53.787 54.000 0.040 0.000 0.987 323 D CB 0.447 41.270 40.800 0.038 0.000 1.114 323 D HN 0.712 nan 8.370 nan 0.000 0.529 324 E N -0.283 119.933 120.200 0.028 0.000 2.171 324 E HA -0.305 4.044 4.350 -0.001 0.000 0.197 324 E C 0.532 177.144 176.600 0.020 0.000 0.997 324 E CA 1.285 57.699 56.400 0.023 0.000 0.810 324 E CB -0.309 29.403 29.700 0.020 0.000 0.738 324 E HN 0.543 nan 8.360 nan 0.000 0.467 325 N N -0.903 117.810 118.700 0.020 0.000 2.268 325 N HA 0.156 4.896 4.740 -0.001 0.000 0.204 325 N C 0.553 176.074 175.510 0.018 0.000 1.124 325 N CA 0.360 53.421 53.050 0.018 0.000 0.838 325 N CB 1.058 39.554 38.487 0.016 0.000 0.994 325 N HN 0.303 nan 8.380 nan 0.000 0.489 326 G N 0.776 109.589 108.800 0.021 0.000 2.179 326 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.260 326 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.260 326 G C 0.077 174.990 174.900 0.022 0.000 0.977 326 G CA -0.249 44.863 45.100 0.021 0.000 0.641 326 G HN 0.281 nan 8.290 nan 0.000 0.533 327 I N 1.613 122.199 120.570 0.026 0.000 2.395 327 I HA 0.322 4.491 4.170 -0.001 0.000 0.289 327 I C 1.104 177.245 176.117 0.039 0.000 1.023 327 I CA -0.767 60.550 61.300 0.028 0.000 1.350 327 I CB 1.039 39.056 38.000 0.028 0.000 1.409 327 I HN 0.005 nan 8.210 nan 0.000 0.507 328 I N 6.149 126.742 120.570 0.039 0.000 2.517 328 I HA -0.020 4.149 4.170 -0.001 0.000 0.285 328 I C 1.308 177.470 176.117 0.074 0.000 1.106 328 I CA 0.340 61.674 61.300 0.055 0.000 1.402 328 I CB 0.716 38.741 38.000 0.042 0.000 1.399 328 I HN 0.747 nan 8.210 nan 0.000 0.535 329 T N 0.112 114.722 114.554 0.093 0.000 2.969 329 T HA 0.265 4.615 4.350 -0.001 0.000 0.250 329 T C 0.074 174.863 174.700 0.149 0.000 1.021 329 T CA -0.144 62.021 62.100 0.109 0.000 1.003 329 T CB 0.184 69.108 68.868 0.093 0.000 1.040 329 T HN 0.553 nan 8.240 nan 0.000 0.492 330 D N -0.317 120.184 120.400 0.168 0.000 2.599 330 D HA 0.622 5.261 4.640 -0.001 0.000 0.252 330 D C -1.668 174.806 176.300 0.291 0.000 1.232 330 D CA -0.773 53.357 54.000 0.217 0.000 0.819 330 D CB 1.685 42.600 40.800 0.191 0.000 1.401 330 D HN 0.346 nan 8.370 nan 0.000 0.429 331 Y N 0.168 120.563 120.300 0.159 0.000 2.604 331 Y HA 0.638 5.188 4.550 -0.001 0.000 0.331 331 Y C -2.404 173.676 175.900 0.299 0.000 1.158 331 Y CA -1.383 56.794 58.100 0.129 0.000 1.056 331 Y CB 0.992 39.515 38.460 0.105 0.000 1.330 331 Y HN 0.478 nan 8.280 nan 0.000 0.457 332 F N 1.130 120.879 119.950 -0.336 0.000 2.662 332 F HA 0.921 5.448 4.527 -0.001 0.000 0.312 332 F C -1.448 174.289 175.800 -0.105 0.000 1.113 332 F CA -0.598 57.204 58.000 -0.330 0.000 0.951 332 F CB 1.655 40.635 39.000 -0.034 0.000 1.344 332 F HN 0.852 nan 8.300 nan 0.000 0.462 333 S N 0.824 116.776 115.700 0.420 0.000 2.550 333 S HA 0.849 5.319 4.470 -0.001 0.000 0.270 333 S C -1.820 173.204 174.600 0.706 0.000 1.145 333 S CA -0.698 57.793 58.200 0.485 0.000 0.852 333 S CB 1.912 65.381 63.200 0.449 0.000 1.119 333 S HN 1.626 nan 8.310 nan 0.000 0.465 334 Y N -1.094 119.515 120.300 0.514 0.000 2.597 334 Y HA 0.818 5.368 4.550 -0.001 0.000 0.340 334 Y C -1.298 174.675 175.900 0.122 0.000 1.097 334 Y CA -1.762 56.523 58.100 0.309 0.000 1.037 334 Y CB 0.437 39.020 38.460 0.206 0.000 1.305 334 Y HN 0.925 nan 8.280 nan 0.000 0.463 335 Y N 0.459 120.800 120.300 0.068 0.000 2.509 335 Y HA 0.848 5.397 4.550 -0.001 0.000 0.341 335 Y C -1.528 174.364 175.900 -0.014 0.000 1.038 335 Y CA -2.047 55.932 58.100 -0.201 0.000 1.089 335 Y CB 1.435 39.580 38.460 -0.526 0.000 1.241 335 Y HN 0.672 nan 8.280 nan 0.000 0.468 336 L N 4.075 125.342 121.223 0.074 0.000 2.295 336 L HA 0.522 4.861 4.340 -0.001 0.000 0.285 336 L C -1.110 175.832 176.870 0.121 0.000 1.035 336 L CA -0.903 53.965 54.840 0.046 0.000 0.806 336 L CB 1.639 43.681 42.059 -0.029 0.000 1.214 336 L HN 0.672 nan 8.230 nan 0.000 0.426 337 L N 6.523 127.771 121.223 0.042 0.000 2.563 337 L HA 0.537 4.876 4.340 -0.001 0.000 0.259 337 L C -2.601 174.123 176.870 -0.242 0.000 1.034 337 L CA -1.328 53.438 54.840 -0.123 0.000 0.899 337 L CB 1.306 43.326 42.059 -0.064 0.000 1.159 337 L HN 0.200 nan 8.230 nan 0.000 0.456 338 P HA 0.334 nan 4.420 nan 0.000 0.274 338 P C -1.106 176.011 177.300 -0.304 0.000 1.256 338 P CA -0.012 62.920 63.100 -0.280 0.000 0.795 338 P CB 0.494 32.109 31.700 -0.142 0.000 1.038 339 F N -1.059 118.771 119.950 -0.201 0.000 2.492 339 F HA 0.361 4.888 4.527 -0.001 0.000 0.327 339 F C 0.871 176.614 175.800 -0.095 0.000 1.079 339 F CA -0.530 57.334 58.000 -0.227 0.000 0.967 339 F CB 1.149 39.906 39.000 -0.405 0.000 1.169 339 F HN 0.023 nan 8.300 nan 0.000 0.472 340 T N 2.889 117.574 114.554 0.218 0.000 2.856 340 T HA 0.505 4.854 4.350 -0.001 0.000 0.292 340 T C -0.549 174.266 174.700 0.191 0.000 0.980 340 T CA -0.360 61.855 62.100 0.191 0.000 1.091 340 T CB 0.964 69.987 68.868 0.259 0.000 0.936 340 T HN 0.231 nan 8.240 nan 0.000 0.503 341 V N 5.316 125.338 119.914 0.180 0.000 2.398 341 V HA 0.457 4.577 4.120 -0.001 0.000 0.286 341 V C -0.074 176.072 176.094 0.088 0.000 1.026 341 V CA -0.777 61.640 62.300 0.194 0.000 0.868 341 V CB 1.257 33.214 31.823 0.223 0.000 0.982 341 V HN 0.682 nan 8.190 nan 0.000 0.443 342 L N 3.840 125.065 121.223 0.002 0.000 2.334 342 L HA 0.616 4.956 4.340 -0.001 0.000 0.275 342 L C 0.279 177.114 176.870 -0.057 0.000 1.036 342 L CA -0.658 54.168 54.840 -0.024 0.000 0.807 342 L CB 1.196 43.222 42.059 -0.056 0.000 1.231 342 L HN 0.619 nan 8.230 nan 0.000 0.438 343 D N 0.931 121.310 120.400 -0.034 0.000 2.907 343 D HA -0.208 4.432 4.640 -0.001 0.000 0.226 343 D C -0.327 175.948 176.300 -0.042 0.000 1.141 343 D CA 0.857 54.830 54.000 -0.045 0.000 0.779 343 D CB -1.069 39.688 40.800 -0.072 0.000 1.095 343 D HN 0.665 nan 8.370 nan 0.000 0.430 344 N N -0.369 118.320 118.700 -0.019 0.000 2.354 344 N HA 0.472 5.212 4.740 -0.001 0.000 0.287 344 N C 0.865 176.360 175.510 -0.025 0.000 1.016 344 N CA 0.195 53.238 53.050 -0.012 0.000 0.871 344 N CB 1.664 40.174 38.487 0.039 0.000 1.299 344 N HN -0.042 nan 8.380 nan 0.000 0.482 345 A N 3.266 126.058 122.820 -0.047 0.000 2.070 345 A HA -0.159 4.161 4.320 -0.001 0.000 0.220 345 A C 1.568 179.089 177.584 -0.106 0.000 1.159 345 A CA 1.409 53.410 52.037 -0.062 0.000 0.656 345 A CB -0.044 18.922 19.000 -0.056 0.000 0.800 345 A HN 0.858 nan 8.150 nan 0.000 0.453 346 Q N -1.528 118.155 119.800 -0.195 0.000 2.423 346 Q HA 0.149 4.489 4.340 -0.001 0.000 0.231 346 Q C -0.188 175.588 176.000 -0.372 0.000 0.894 346 Q CA 0.128 55.723 55.803 -0.347 0.000 0.938 346 Q CB 0.174 28.550 28.738 -0.602 0.000 1.079 346 Q HN 0.713 nan 8.270 nan 0.000 0.552 347 H N 0.718 119.786 119.070 -0.004 0.000 2.457 347 H HA 0.255 4.811 4.556 -0.001 0.000 0.335 347 H C -0.251 175.088 175.328 0.019 0.000 1.115 347 H CA -0.424 55.626 56.048 0.003 0.000 1.219 347 H CB 1.780 31.541 29.762 -0.003 0.000 1.471 347 H HN 0.105 nan 8.280 nan 0.000 0.491 348 D N 0.615 121.104 120.400 0.148 0.000 2.454 348 D HA 0.021 4.661 4.640 -0.001 0.000 0.219 348 D C 0.397 176.764 176.300 0.112 0.000 1.081 348 D CA 0.570 54.635 54.000 0.108 0.000 0.867 348 D CB 1.839 42.687 40.800 0.080 0.000 1.054 348 D HN 0.588 nan 8.370 nan 0.000 0.500 349 E N 0.406 120.663 120.200 0.096 0.000 2.340 349 E HA 0.432 4.782 4.350 -0.001 0.000 0.273 349 E C -1.736 174.858 176.600 -0.010 0.000 0.891 349 E CA -0.779 55.655 56.400 0.057 0.000 0.757 349 E CB 2.251 31.975 29.700 0.040 0.000 1.231 349 E HN -0.178 nan 8.360 nan 0.000 0.439 350 L N 3.051 124.240 121.223 -0.057 0.000 2.342 350 L HA 0.544 4.884 4.340 -0.001 0.000 0.276 350 L C -0.269 176.467 176.870 -0.222 0.000 0.997 350 L CA -0.156 54.576 54.840 -0.180 0.000 0.838 350 L CB 1.468 43.372 42.059 -0.259 0.000 1.224 350 L HN 0.601 nan 8.230 nan 0.000 0.416 351 G N 6.532 115.202 108.800 -0.217 0.000 2.354 351 G HA2 0.484 4.444 3.960 -0.001 0.000 0.266 351 G HA3 0.484 4.444 3.960 -0.001 0.000 0.266 351 G C -0.495 174.216 174.900 -0.314 0.000 1.242 351 G CA -0.278 44.696 45.100 -0.209 0.000 0.923 351 G HN 0.483 nan 8.290 nan 0.000 0.476 352 I N 1.335 121.695 120.570 -0.350 0.000 2.545 352 I HA 0.605 4.775 4.170 -0.001 0.000 0.292 352 I C 0.192 176.035 176.117 -0.457 0.000 1.040 352 I CA -0.996 60.013 61.300 -0.485 0.000 1.068 352 I CB 1.603 39.234 38.000 -0.616 0.000 1.251 352 I HN 0.553 nan 8.210 nan 0.000 0.424 353 A N 5.586 128.000 122.820 -0.676 0.000 2.356 353 A HA 0.862 5.181 4.320 -0.001 0.000 0.323 353 A C -1.851 175.075 177.584 -1.096 0.000 1.119 353 A CA -0.408 51.158 52.037 -0.785 0.000 0.790 353 A CB 1.380 19.686 19.000 -1.157 0.000 1.273 353 A HN 0.587 nan 8.150 nan 0.000 0.452 354 Y N 0.515 120.302 120.300 -0.855 0.000 2.346 354 Y HA 0.429 4.979 4.550 -0.001 0.000 0.332 354 Y C -0.152 175.490 175.900 -0.431 0.000 0.985 354 Y CA -0.716 56.961 58.100 -0.705 0.000 1.112 354 Y CB 1.864 39.688 38.460 -1.060 0.000 1.170 354 Y HN 0.646 nan 8.280 nan 0.000 0.447 355 L N 4.331 125.599 121.223 0.075 0.000 2.540 355 L HA 0.025 4.365 4.340 -0.001 0.000 0.276 355 L C -0.429 176.714 176.870 0.455 0.000 1.212 355 L CA 0.672 55.748 54.840 0.393 0.000 0.893 355 L CB -0.319 42.013 42.059 0.454 0.000 1.138 355 L HN 0.634 nan 8.230 nan 0.000 0.491 356 F N 4.407 124.565 119.950 0.346 0.000 2.893 356 F HA 0.398 4.925 4.527 -0.001 0.000 0.152 356 F C -0.226 175.654 175.800 0.134 0.000 1.391 356 F CA -0.657 57.499 58.000 0.260 0.000 0.935 356 F CB -0.072 39.180 39.000 0.419 0.000 2.055 356 F HN 0.295 nan 8.300 nan 0.000 0.498 357 Y N 0.190 120.598 120.300 0.180 0.000 2.352 357 Y HA 0.445 4.994 4.550 -0.001 0.000 0.326 357 Y C -0.707 175.242 175.900 0.081 0.000 1.166 357 Y CA -0.598 57.548 58.100 0.077 0.000 1.182 357 Y CB 0.670 39.135 38.460 0.009 0.000 1.216 357 Y HN 0.279 nan 8.280 nan 0.000 0.474 358 Y N -1.025 119.406 120.300 0.219 0.000 2.670 358 Y HA 0.934 5.484 4.550 -0.000 0.000 0.334 358 Y C -1.482 174.459 175.900 0.069 0.000 1.185 358 Y CA -1.952 56.090 58.100 -0.096 0.000 1.053 358 Y CB 1.127 39.596 38.460 0.015 0.000 1.298 358 Y HN 0.721 nan 8.280 nan 0.000 0.459 359 A N 0.984 123.909 122.820 0.175 0.000 2.599 359 A HA 0.739 5.059 4.320 -0.001 0.000 0.294 359 A C -1.535 176.004 177.584 -0.076 0.000 1.055 359 A CA -0.100 51.773 52.037 -0.274 0.000 0.683 359 A CB 1.403 20.482 19.000 0.131 0.000 1.278 359 A HN 1.370 nan 8.150 nan 0.000 0.412 360 S N -0.267 115.308 115.700 -0.208 0.000 2.549 360 S HA 0.521 4.991 4.470 -0.001 0.000 0.280 360 S C -0.105 174.716 174.600 0.367 0.000 1.109 360 S CA -0.308 57.992 58.200 0.166 0.000 0.905 360 S CB 1.689 65.034 63.200 0.242 0.000 1.081 360 S HN 0.597 nan 8.310 nan 0.000 0.477 361 D N 2.035 122.600 120.400 0.275 0.000 2.097 361 D HA -0.092 4.548 4.640 -0.001 0.000 0.195 361 D C 2.006 178.373 176.300 0.111 0.000 0.989 361 D CA 2.053 56.172 54.000 0.198 0.000 0.827 361 D CB -0.365 40.502 40.800 0.112 0.000 0.966 361 D HN 0.644 nan 8.370 nan 0.000 0.456 362 S N 0.384 116.193 115.700 0.183 0.000 2.571 362 S HA -0.162 4.308 4.470 -0.001 0.000 0.245 362 S C 1.866 176.578 174.600 0.187 0.000 0.976 362 S CA 0.316 58.619 58.200 0.172 0.000 0.954 362 S CB -1.336 62.017 63.200 0.255 0.000 0.756 362 S HN 0.416 nan 8.310 nan 0.000 0.535 363 F N 1.111 121.098 119.950 0.060 0.000 2.333 363 F HA 0.179 4.706 4.527 -0.001 0.000 0.300 363 F C 1.975 177.576 175.800 -0.332 0.000 1.083 363 F CA 1.125 58.843 58.000 -0.470 0.000 1.395 363 F CB -0.672 38.108 39.000 -0.366 0.000 1.056 363 F HN 0.276 nan 8.300 nan 0.000 0.529 364 E N 0.331 120.150 120.200 -0.635 0.000 2.340 364 E HA 0.092 4.442 4.350 -0.001 0.000 0.194 364 E C 0.567 177.070 176.600 -0.162 0.000 0.996 364 E CA 0.101 56.267 56.400 -0.391 0.000 0.869 364 E CB 0.198 29.573 29.700 -0.541 0.000 0.835 364 E HN 0.335 nan 8.360 nan 0.000 0.493 365 K N 0.534 120.869 120.400 -0.109 0.000 2.118 365 K HA 0.091 4.410 4.320 -0.001 0.000 0.240 365 K C -1.687 174.955 176.600 0.070 0.000 1.035 365 K CA -1.014 55.266 56.287 -0.011 0.000 0.899 365 K CB 0.227 32.730 32.500 0.004 0.000 1.085 365 K HN -0.082 nan 8.250 nan 0.000 0.498 366 P HA -0.086 nan 4.420 nan 0.000 0.227 366 P C -0.228 177.147 177.300 0.125 0.000 1.161 366 P CA 1.110 64.269 63.100 0.099 0.000 0.788 366 P CB -0.069 31.670 31.700 0.065 0.000 0.822 367 N N -1.709 117.060 118.700 0.116 0.000 2.362 367 N HA -0.107 4.633 4.740 -0.001 0.000 0.204 367 N C 1.652 177.248 175.510 0.143 0.000 1.166 367 N CA -0.568 52.545 53.050 0.106 0.000 0.831 367 N CB -0.718 37.814 38.487 0.076 0.000 1.008 367 N HN -0.112 nan 8.380 nan 0.000 0.472 368 Y N 2.310 122.656 120.300 0.076 0.000 2.030 368 Y HA -0.325 4.225 4.550 -0.000 0.000 0.274 368 Y C 2.340 178.299 175.900 0.099 0.000 1.153 368 Y CA 1.935 60.090 58.100 0.092 0.000 1.115 368 Y CB -0.481 38.038 38.460 0.097 0.000 0.969 368 Y HN 0.146 nan 8.280 nan 0.000 0.488 369 K N 0.609 120.920 120.400 -0.148 0.000 2.044 369 K HA -0.296 4.023 4.320 -0.001 0.000 0.210 369 K C 2.389 178.938 176.600 -0.085 0.000 1.049 369 K CA 2.316 58.514 56.287 -0.148 0.000 0.927 369 K CB -0.440 32.160 32.500 0.166 0.000 0.713 369 K HN 0.413 nan 8.250 nan 0.000 0.443 370 K N 0.244 120.637 120.400 -0.013 0.000 2.057 370 K HA -0.231 4.089 4.320 -0.001 0.000 0.207 370 K C 2.324 178.904 176.600 -0.033 0.000 1.049 370 K CA 1.560 57.844 56.287 -0.005 0.000 0.931 370 K CB -0.180 32.332 32.500 0.019 0.000 0.714 370 K HN 0.008 nan 8.250 nan 0.000 0.440 371 R N 0.947 121.427 120.500 -0.033 0.000 2.091 371 R HA -0.113 4.227 4.340 -0.001 0.000 0.238 371 R C 2.185 178.441 176.300 -0.074 0.000 1.136 371 R CA 1.358 57.446 56.100 -0.021 0.000 0.959 371 R CB -0.875 29.453 30.300 0.047 0.000 0.856 371 R HN 0.349 nan 8.270 nan 0.000 0.437 372 L N 0.931 122.054 121.223 -0.165 0.000 2.017 372 L HA -0.088 4.251 4.340 -0.001 0.000 0.208 372 L C 1.597 178.355 176.870 -0.188 0.000 1.073 372 L CA 1.903 56.629 54.840 -0.190 0.000 0.745 372 L CB -0.822 41.071 42.059 -0.276 0.000 0.894 372 L HN 0.297 nan 8.230 nan 0.000 0.432 373 N N -0.441 118.199 118.700 -0.101 0.000 2.223 373 N HA -0.197 4.543 4.740 -0.001 0.000 0.185 373 N C 1.610 177.029 175.510 -0.152 0.000 1.016 373 N CA 1.447 54.450 53.050 -0.079 0.000 0.863 373 N CB 0.043 38.535 38.487 0.008 0.000 0.983 373 N HN 0.576 nan 8.380 nan 0.000 0.429 374 E N 0.788 120.914 120.200 -0.123 0.000 2.107 374 E HA -0.032 4.318 4.350 -0.001 0.000 0.191 374 E C 2.122 178.622 176.600 -0.166 0.000 0.982 374 E CA 0.251 56.583 56.400 -0.114 0.000 0.809 374 E CB 0.092 29.758 29.700 -0.057 0.000 0.756 374 E HN 0.276 nan 8.360 nan 0.000 0.459 375 L N 0.837 121.948 121.223 -0.186 0.000 1.994 375 L HA -0.196 4.143 4.340 -0.001 0.000 0.208 375 L C 2.241 178.776 176.870 -0.558 0.000 1.071 375 L CA 0.785 55.492 54.840 -0.222 0.000 0.745 375 L CB -0.171 41.794 42.059 -0.157 0.000 0.892 375 L HN 0.221 nan 8.230 nan 0.000 0.431 376 I N -0.539 119.629 120.570 -0.671 0.000 2.315 376 I HA -0.229 3.940 4.170 -0.001 0.000 0.248 376 I C 2.556 178.245 176.117 -0.713 0.000 1.117 376 I CA 1.397 62.155 61.300 -0.902 0.000 1.404 376 I CB -1.689 35.582 38.000 -1.215 0.000 1.071 376 I HN 0.234 nan 8.210 nan 0.000 0.419 377 T N 0.750 115.022 114.554 -0.470 0.000 2.720 377 T HA -0.182 4.168 4.350 -0.001 0.000 0.268 377 T C 1.506 175.987 174.700 -0.365 0.000 1.037 377 T CA 1.676 63.565 62.100 -0.353 0.000 1.144 377 T CB -0.196 68.541 68.868 -0.217 0.000 0.864 377 T HN 0.244 nan 8.240 nan 0.000 0.444 378 D N 0.729 120.918 120.400 -0.352 0.000 2.224 378 D HA 0.104 4.743 4.640 -0.001 0.000 0.205 378 D C 2.203 178.280 176.300 -0.371 0.000 0.965 378 D CA 0.833 54.678 54.000 -0.258 0.000 0.852 378 D CB -0.319 40.431 40.800 -0.083 0.000 0.947 378 D HN 0.384 nan 8.370 nan 0.000 0.494 379 A N 0.430 122.767 122.820 -0.806 0.000 1.873 379 A HA -0.112 4.207 4.320 -0.001 0.000 0.215 379 A C 2.292 179.516 177.584 -0.599 0.000 1.186 379 A CA 0.838 52.360 52.037 -0.858 0.000 0.616 379 A CB -0.784 17.437 19.000 -1.299 0.000 0.823 379 A HN 0.205 nan 8.150 nan 0.000 0.442 380 L N -0.558 120.188 121.223 -0.795 0.000 2.013 380 L HA -0.244 4.096 4.340 -0.001 0.000 0.212 380 L C 2.560 179.235 176.870 -0.325 0.000 1.073 380 L CA 1.673 56.116 54.840 -0.662 0.000 0.753 380 L CB -0.667 41.046 42.059 -0.577 0.000 0.890 380 L HN 0.387 nan 8.230 nan 0.000 0.432 381 I N -0.142 120.267 120.570 -0.268 0.000 2.226 381 I HA -0.293 3.877 4.170 -0.001 0.000 0.245 381 I C 2.729 178.774 176.117 -0.120 0.000 1.100 381 I CA 1.954 63.153 61.300 -0.168 0.000 1.374 381 I CB -0.571 37.343 38.000 -0.143 0.000 1.057 381 I HN 0.460 nan 8.210 nan 0.000 0.413 382 T N -1.963 112.539 114.554 -0.087 0.000 2.915 382 T HA -0.146 4.203 4.350 -0.001 0.000 0.269 382 T C 1.951 176.700 174.700 0.082 0.000 1.071 382 T CA 1.218 63.318 62.100 0.000 0.000 1.132 382 T CB -0.635 68.263 68.868 0.050 0.000 0.878 382 T HN 0.455 nan 8.240 nan 0.000 0.479 383 S N 1.548 117.334 115.700 0.144 0.000 2.447 383 S HA -0.025 4.444 4.470 -0.001 0.000 0.233 383 S C 1.944 176.574 174.600 0.049 0.000 1.006 383 S CA 0.542 58.885 58.200 0.239 0.000 0.957 383 S CB -0.529 62.740 63.200 0.116 0.000 0.773 383 S HN 0.597 nan 8.310 nan 0.000 0.507 384 K N 1.802 122.163 120.400 -0.065 0.000 2.280 384 K HA -0.056 4.264 4.320 -0.001 0.000 0.202 384 K C 2.036 178.541 176.600 -0.158 0.000 1.047 384 K CA 1.359 57.588 56.287 -0.098 0.000 0.942 384 K CB -0.105 32.334 32.500 -0.101 0.000 0.739 384 K HN 0.677 nan 8.250 nan 0.000 0.457 385 K N -0.301 119.899 120.400 -0.335 0.000 2.444 385 K HA 0.015 4.335 4.320 -0.001 0.000 0.193 385 K C 0.078 176.384 176.600 -0.490 0.000 1.024 385 K CA 0.490 56.509 56.287 -0.447 0.000 1.077 385 K CB 0.345 32.511 32.500 -0.556 0.000 0.833 385 K HN 0.004 nan 8.250 nan 0.000 0.517 386 F N 1.012 121.004 119.950 0.070 0.000 2.735 386 F HA 0.365 4.892 4.527 -0.001 0.000 0.304 386 F C 1.154 176.963 175.800 0.015 0.000 1.119 386 F CA -0.683 57.354 58.000 0.060 0.000 1.280 386 F CB 0.740 39.810 39.000 0.116 0.000 0.994 386 F HN 0.259 nan 8.300 nan 0.000 0.520 387 G N 0.527 109.383 108.800 0.093 0.000 2.155 387 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.257 387 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.257 387 G C 0.175 175.064 174.900 -0.018 0.000 0.983 387 G CA 0.197 45.313 45.100 0.028 0.000 0.676 387 G HN 0.185 nan 8.290 nan 0.000 0.528 388 V N 0.880 120.791 119.914 -0.005 0.000 2.585 388 V HA 0.201 4.321 4.120 -0.001 0.000 0.296 388 V C 1.111 177.117 176.094 -0.146 0.000 1.035 388 V CA 0.770 63.019 62.300 -0.086 0.000 1.084 388 V CB 1.340 33.131 31.823 -0.053 0.000 0.953 388 V HN 0.324 nan 8.190 nan 0.000 0.483 389 D N 2.373 122.633 120.400 -0.233 0.000 2.380 389 D HA 0.157 4.796 4.640 -0.001 0.000 0.212 389 D C 0.011 176.099 176.300 -0.354 0.000 1.021 389 D CA 0.840 54.670 54.000 -0.284 0.000 0.884 389 D CB 1.246 41.842 40.800 -0.340 0.000 1.001 389 D HN 0.444 nan 8.370 nan 0.000 0.506 390 V N 0.163 119.839 119.914 -0.396 0.000 2.932 390 V HA 0.428 4.547 4.120 -0.001 0.000 0.307 390 V C -1.267 174.641 176.094 -0.309 0.000 1.147 390 V CA -1.125 60.936 62.300 -0.399 0.000 0.951 390 V CB 2.406 33.877 31.823 -0.588 0.000 1.031 390 V HN -0.150 nan 8.190 nan 0.000 0.426 391 F N 3.384 123.117 119.950 -0.362 0.000 2.426 391 F HA 0.711 5.238 4.527 -0.001 0.000 0.348 391 F C -0.011 175.704 175.800 -0.143 0.000 1.124 391 F CA -0.290 57.521 58.000 -0.315 0.000 1.008 391 F CB 1.427 40.223 39.000 -0.339 0.000 1.139 391 F HN 0.586 nan 8.300 nan 0.000 0.452 392 N N 4.193 122.816 118.700 -0.127 0.000 2.459 392 N HA 0.718 5.457 4.740 -0.001 0.000 0.288 392 N C -1.079 174.559 175.510 0.214 0.000 1.186 392 N CA -0.278 52.800 53.050 0.047 0.000 0.917 392 N CB 1.737 40.038 38.487 -0.310 0.000 1.219 392 N HN 0.762 nan 8.380 nan 0.000 0.525 393 C N -1.255 118.185 119.300 0.234 0.000 3.295 393 C HA 0.662 5.122 4.460 -0.001 0.000 0.341 393 C C -1.104 173.913 174.990 0.046 0.000 1.418 393 C CA -0.982 58.141 59.018 0.176 0.000 1.240 393 C CB -0.008 27.818 27.740 0.143 0.000 1.562 393 C HN 0.603 nan 8.230 nan 0.000 0.457 394 L N 0.929 122.140 121.223 -0.020 0.000 2.347 394 L HA 0.665 5.004 4.340 -0.001 0.000 0.268 394 L C 1.566 178.351 176.870 -0.142 0.000 1.019 394 L CA 0.105 54.843 54.840 -0.170 0.000 0.806 394 L CB 1.890 43.834 42.059 -0.193 0.000 1.339 394 L HN 0.961 nan 8.230 nan 0.000 0.463 395 T N -3.482 110.984 114.554 -0.147 0.000 3.366 395 T HA 0.116 4.466 4.350 -0.001 0.000 0.249 395 T C 0.371 175.014 174.700 -0.094 0.000 1.028 395 T CA -0.629 61.391 62.100 -0.133 0.000 0.938 395 T CB -1.100 67.708 68.868 -0.100 0.000 1.046 395 T HN 0.569 nan 8.240 nan 0.000 0.587 396 C N 0.064 119.314 119.300 -0.083 0.000 2.517 396 C HA 0.679 5.139 4.460 -0.001 0.000 0.357 396 C C 1.194 176.113 174.990 -0.119 0.000 1.485 396 C CA -0.863 58.086 59.018 -0.116 0.000 2.148 396 C CB 0.051 27.718 27.740 -0.121 0.000 2.019 396 C HN 0.746 nan 8.230 nan 0.000 0.576 397 Q N -0.422 119.178 119.800 -0.333 0.000 1.795 397 Q HA -0.269 4.071 4.340 -0.001 0.000 0.404 397 Q C -0.054 176.023 176.000 0.129 0.000 0.847 397 Q CA 2.191 57.634 55.803 -0.600 0.000 0.799 397 Q CB -0.994 27.483 28.738 -0.435 0.000 3.822 397 Q HN 0.913 nan 8.270 nan 0.000 0.742 398 D N -0.325 120.367 120.400 0.487 0.000 2.463 398 D HA 0.174 4.814 4.640 -0.001 0.000 0.224 398 D C 0.397 176.928 176.300 0.385 0.000 1.174 398 D CA 0.006 54.357 54.000 0.585 0.000 0.829 398 D CB -0.210 40.979 40.800 0.649 0.000 0.993 398 D HN 0.249 nan 8.370 nan 0.000 0.497 399 N N -0.187 118.590 118.700 0.128 0.000 2.192 399 N HA -0.149 4.591 4.740 -0.001 0.000 0.188 399 N C 1.748 176.709 175.510 -0.915 0.000 1.013 399 N CA 1.367 54.074 53.050 -0.572 0.000 0.863 399 N CB -0.438 37.843 38.487 -0.343 0.000 0.990 399 N HN 0.325 nan 8.380 nan 0.000 0.430 400 T N -3.143 111.203 114.554 -0.347 0.000 3.113 400 T HA -0.058 4.292 4.350 -0.001 0.000 0.263 400 T C 1.547 176.090 174.700 -0.262 0.000 1.143 400 T CA 0.537 62.454 62.100 -0.306 0.000 1.090 400 T CB -0.448 68.314 68.868 -0.177 0.000 0.922 400 T HN 0.188 nan 8.240 nan 0.000 0.521 401 Y N 1.171 121.325 120.300 -0.243 0.000 2.457 401 Y HA 0.197 4.747 4.550 -0.001 0.000 0.292 401 Y C 1.609 177.468 175.900 -0.069 0.000 1.125 401 Y CA 0.223 58.271 58.100 -0.086 0.000 1.254 401 Y CB -0.060 38.413 38.460 0.022 0.000 1.012 401 Y HN 0.549 nan 8.280 nan 0.000 0.555 402 F N -4.393 115.590 119.950 0.054 0.000 2.767 402 F HA 0.304 4.831 4.527 -0.000 0.000 0.323 402 F C 1.029 176.826 175.800 -0.005 0.000 1.091 402 F CA -0.423 57.568 58.000 -0.016 0.000 1.192 402 F CB -1.043 37.902 39.000 -0.092 0.000 1.056 402 F HN -0.199 nan 8.300 nan 0.000 0.571 403 L N 1.005 122.087 121.223 -0.234 0.000 2.042 403 L HA -0.186 4.153 4.340 -0.001 0.000 0.210 403 L C 2.751 179.730 176.870 0.182 0.000 1.076 403 L CA 2.110 56.937 54.840 -0.022 0.000 0.749 403 L CB -0.637 41.307 42.059 -0.191 0.000 0.893 403 L HN 0.264 nan 8.230 nan 0.000 0.432 404 K N 0.138 120.586 120.400 0.079 0.000 2.001 404 K HA -0.172 4.148 4.320 -0.001 0.000 0.208 404 K C 1.681 178.339 176.600 0.097 0.000 1.048 404 K CA 1.785 58.120 56.287 0.080 0.000 0.932 404 K CB 0.026 32.543 32.500 0.028 0.000 0.715 404 K HN 0.182 nan 8.250 nan 0.000 0.437 405 D N 0.230 120.688 120.400 0.097 0.000 2.178 405 D HA -0.104 4.536 4.640 -0.001 0.000 0.202 405 D C 1.591 177.945 176.300 0.090 0.000 0.974 405 D CA 0.796 54.841 54.000 0.074 0.000 0.841 405 D CB -0.268 40.569 40.800 0.062 0.000 0.953 405 D HN 0.255 nan 8.370 nan 0.000 0.478 406 C N 0.448 119.858 119.300 0.183 0.000 2.626 406 C HA 0.148 4.607 4.460 -0.001 0.000 0.266 406 C C 0.760 175.830 174.990 0.133 0.000 1.317 406 C CA -0.368 58.755 59.018 0.176 0.000 1.716 406 C CB -0.953 26.987 27.740 0.332 0.000 1.819 406 C HN 0.354 nan 8.230 nan 0.000 0.578 407 K N -1.162 119.339 120.400 0.168 0.000 3.218 407 K HA -0.175 4.145 4.320 -0.001 0.000 0.276 407 K C -0.614 176.083 176.600 0.160 0.000 1.173 407 K CA 0.350 56.724 56.287 0.146 0.000 0.812 407 K CB -1.953 30.620 32.500 0.121 0.000 1.275 407 K HN 0.436 nan 8.250 nan 0.000 0.504 408 F N 1.242 121.268 119.950 0.127 0.000 2.420 408 F HA 0.359 4.886 4.527 -0.000 0.000 0.352 408 F C 1.540 177.410 175.800 0.117 0.000 1.108 408 F CA 0.270 58.343 58.000 0.123 0.000 1.162 408 F CB 1.268 40.328 39.000 0.100 0.000 1.118 408 F HN 0.090 nan 8.300 nan 0.000 0.510 409 G N 1.684 110.666 108.800 0.304 0.000 2.410 409 G HA2 0.400 4.360 3.960 -0.001 0.000 0.330 409 G HA3 0.400 4.360 3.960 -0.001 0.000 0.330 409 G C -0.802 174.236 174.900 0.230 0.000 1.142 409 G CA -0.610 44.638 45.100 0.246 0.000 0.902 409 G HN 0.554 nan 8.290 nan 0.000 0.491 410 S N -0.498 115.297 115.700 0.158 0.000 2.549 410 S HA 0.540 5.009 4.470 -0.001 0.000 0.279 410 S C 0.858 175.549 174.600 0.152 0.000 1.321 410 S CA 0.040 58.299 58.200 0.099 0.000 1.054 410 S CB 1.082 64.315 63.200 0.054 0.000 0.899 410 S HN 0.905 nan 8.310 nan 0.000 0.497 411 G N 1.095 109.976 108.800 0.135 0.000 2.552 411 G HA2 0.328 4.288 3.960 -0.001 0.000 0.318 411 G HA3 0.328 4.288 3.960 -0.001 0.000 0.318 411 G C -0.001 174.923 174.900 0.039 0.000 1.240 411 G CA -0.592 44.644 45.100 0.228 0.000 1.002 411 G HN 0.613 nan 8.290 nan 0.000 0.493 412 D N -0.203 120.231 120.400 0.057 0.000 2.277 412 D HA 0.019 4.658 4.640 -0.001 0.000 0.208 412 D C 1.648 177.973 176.300 0.042 0.000 0.962 412 D CA 0.647 54.681 54.000 0.056 0.000 0.865 412 D CB -0.088 40.757 40.800 0.075 0.000 0.939 412 D HN 0.399 nan 8.370 nan 0.000 0.510 413 G N -0.116 108.716 108.800 0.053 0.000 2.483 413 G HA2 0.377 4.337 3.960 -0.001 0.000 0.248 413 G HA3 0.377 4.337 3.960 -0.001 0.000 0.248 413 G C -0.762 174.167 174.900 0.048 0.000 1.248 413 G CA -0.258 44.943 45.100 0.169 0.000 0.838 413 G HN -0.070 nan 8.290 nan 0.000 0.566 414 F N -0.286 119.860 119.950 0.327 0.000 2.588 414 F HA 0.581 5.108 4.527 -0.000 0.000 0.314 414 F C -0.207 175.685 175.800 0.153 0.000 1.069 414 F CA -0.901 57.206 58.000 0.179 0.000 0.931 414 F CB 2.553 41.617 39.000 0.107 0.000 1.260 414 F HN 0.387 nan 8.300 nan 0.000 0.465 415 L N 3.045 124.368 121.223 0.167 0.000 2.385 415 L HA 0.557 4.897 4.340 -0.001 0.000 0.273 415 L C -1.218 175.594 176.870 -0.098 0.000 0.990 415 L CA -0.371 54.450 54.840 -0.031 0.000 0.821 415 L CB 1.401 43.290 42.059 -0.284 0.000 1.279 415 L HN 0.472 nan 8.230 nan 0.000 0.412 416 N N 3.690 122.285 118.700 -0.176 0.000 2.405 416 N HA 0.406 5.146 4.740 -0.001 0.000 0.299 416 N C -1.614 173.574 175.510 -0.537 0.000 1.075 416 N CA -0.271 52.634 53.050 -0.243 0.000 0.884 416 N CB 1.641 40.033 38.487 -0.158 0.000 1.194 416 N HN 0.407 nan 8.380 nan 0.000 0.491 417 Y N 1.070 121.028 120.300 -0.569 0.000 2.364 417 Y HA 0.418 4.968 4.550 -0.001 0.000 0.340 417 Y C -0.649 174.836 175.900 -0.692 0.000 0.975 417 Y CA -0.668 57.138 58.100 -0.489 0.000 1.089 417 Y CB 1.009 39.281 38.460 -0.313 0.000 1.192 417 Y HN 0.367 nan 8.280 nan 0.000 0.454 418 Y N 3.016 123.290 120.300 -0.044 0.000 2.391 418 Y HA 0.532 5.081 4.550 -0.001 0.000 0.341 418 Y C -0.931 174.803 175.900 -0.277 0.000 0.965 418 Y CA -1.136 56.905 58.100 -0.100 0.000 1.067 418 Y CB 1.845 40.268 38.460 -0.062 0.000 1.199 418 Y HN 0.461 nan 8.280 nan 0.000 0.450 419 L N 4.899 126.114 121.223 -0.012 0.000 2.337 419 L HA 0.564 4.904 4.340 -0.001 0.000 0.269 419 L C -1.471 175.491 176.870 0.153 0.000 1.018 419 L CA -0.653 54.156 54.840 -0.052 0.000 0.876 419 L CB -0.449 41.566 42.059 -0.073 0.000 1.236 419 L HN 0.337 nan 8.230 nan 0.000 0.436 420 F N 3.754 123.808 119.950 0.174 0.000 2.563 420 F HA 0.144 4.671 4.527 -0.001 0.000 0.363 420 F C 1.668 177.566 175.800 0.164 0.000 1.123 420 F CA 0.353 58.441 58.000 0.147 0.000 1.307 420 F CB -0.262 38.797 39.000 0.098 0.000 1.115 420 F HN 0.793 nan 8.300 nan 0.000 0.592 421 N N 2.266 121.180 118.700 0.357 0.000 2.738 421 N HA -0.288 4.451 4.740 -0.001 0.000 0.249 421 N C -1.649 174.043 175.510 0.305 0.000 1.047 421 N CA 0.192 53.399 53.050 0.262 0.000 0.707 421 N CB -1.000 37.647 38.487 0.266 0.000 0.937 421 N HN 0.625 nan 8.380 nan 0.000 0.545 422 Y N -0.313 120.050 120.300 0.105 0.000 2.337 422 Y HA 0.289 4.839 4.550 -0.000 0.000 0.318 422 Y C -0.924 174.985 175.900 0.014 0.000 1.258 422 Y CA -0.801 57.327 58.100 0.047 0.000 1.132 422 Y CB 0.875 39.359 38.460 0.039 0.000 1.307 422 Y HN 0.063 nan 8.280 nan 0.000 0.428 423 R N 2.732 123.124 120.500 -0.181 0.000 2.349 423 R HA 0.750 5.090 4.340 -0.001 0.000 0.299 423 R C -0.539 175.721 176.300 -0.067 0.000 1.027 423 R CA -0.451 55.593 56.100 -0.094 0.000 0.958 423 R CB 1.247 31.449 30.300 -0.164 0.000 1.047 423 R HN 0.654 nan 8.270 nan 0.000 0.468 424 T N -1.101 113.427 114.554 -0.043 0.000 2.883 424 T HA 0.497 4.847 4.350 -0.001 0.000 0.301 424 T C -0.379 174.255 174.700 -0.110 0.000 1.158 424 T CA -0.915 61.111 62.100 -0.123 0.000 1.007 424 T CB 0.826 69.690 68.868 -0.006 0.000 1.186 424 T HN 0.167 nan 8.240 nan 0.000 0.499 425 F N 1.559 121.530 119.950 0.035 0.000 2.490 425 F HA 0.459 4.986 4.527 -0.001 0.000 0.336 425 F C -1.770 174.032 175.800 0.004 0.000 1.178 425 F CA -1.815 56.194 58.000 0.015 0.000 1.301 425 F CB -0.709 38.296 39.000 0.009 0.000 1.175 425 F HN 0.384 nan 8.300 nan 0.000 0.593 426 P HA 0.125 nan 4.420 nan 0.000 0.269 426 P C -0.706 176.639 177.300 0.075 0.000 1.211 426 P CA 0.179 63.340 63.100 0.101 0.000 0.781 426 P CB 0.424 32.168 31.700 0.074 0.000 0.877 427 M N 0.818 120.430 119.600 0.020 0.000 2.457 427 M HA 0.276 4.755 4.480 -0.001 0.000 0.300 427 M C -0.683 175.603 176.300 -0.022 0.000 1.141 427 M CA -0.660 54.635 55.300 -0.008 0.000 0.901 427 M CB 2.252 34.815 32.600 -0.061 0.000 1.687 427 M HN 0.202 nan 8.290 nan 0.000 0.449 428 D N 0.947 121.338 120.400 -0.014 0.000 2.350 428 D HA 0.322 4.961 4.640 -0.001 0.000 0.249 428 D C 0.818 177.096 176.300 -0.037 0.000 1.119 428 D CA 0.652 54.645 54.000 -0.011 0.000 0.886 428 D CB 1.155 41.961 40.800 0.009 0.000 1.195 428 D HN 0.836 nan 8.370 nan 0.000 0.437 429 G N 1.167 109.951 108.800 -0.026 0.000 3.233 429 G HA2 0.379 4.339 3.960 -0.001 0.000 0.234 429 G HA3 0.379 4.339 3.960 -0.001 0.000 0.234 429 G C 1.079 175.970 174.900 -0.016 0.000 1.137 429 G CA -0.013 45.067 45.100 -0.034 0.000 0.763 429 G HN 0.792 nan 8.290 nan 0.000 0.549 430 G N 0.120 108.914 108.800 -0.010 0.000 2.179 430 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.260 430 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.260 430 G C 0.332 175.228 174.900 -0.006 0.000 0.977 430 G CA 0.567 45.657 45.100 -0.017 0.000 0.641 430 G HN 1.269 nan 8.290 nan 0.000 0.533 431 I N -2.746 117.837 120.570 0.022 0.000 2.969 431 I HA 0.750 4.919 4.170 -0.001 0.000 0.307 431 I C -0.565 175.576 176.117 0.039 0.000 1.149 431 I CA -1.442 59.887 61.300 0.047 0.000 1.008 431 I CB 1.917 39.987 38.000 0.117 0.000 1.232 431 I HN -0.042 nan 8.210 nan 0.000 0.435 432 D N 2.519 122.943 120.400 0.040 0.000 2.390 432 D HA 0.075 4.715 4.640 -0.001 0.000 0.249 432 D C 0.895 177.211 176.300 0.026 0.000 1.144 432 D CA -0.022 53.994 54.000 0.027 0.000 0.880 432 D CB 1.503 42.317 40.800 0.025 0.000 1.182 432 D HN 0.612 nan 8.370 nan 0.000 0.451 433 K N 2.637 123.046 120.400 0.014 0.000 2.218 433 K HA -0.168 4.151 4.320 -0.001 0.000 0.205 433 K C 1.021 177.618 176.600 -0.004 0.000 1.046 433 K CA 1.702 57.992 56.287 0.005 0.000 0.933 433 K CB 0.164 32.666 32.500 0.004 0.000 0.728 433 K HN 0.415 nan 8.250 nan 0.000 0.454 434 K N -1.860 118.541 120.400 0.002 0.000 2.240 434 K HA 0.061 4.381 4.320 -0.001 0.000 0.202 434 K C 2.009 178.611 176.600 0.004 0.000 1.053 434 K CA 1.123 57.409 56.287 -0.002 0.000 0.973 434 K CB -0.149 32.353 32.500 0.002 0.000 0.924 434 K HN 0.258 nan 8.250 nan 0.000 0.477 435 T N -0.469 114.096 114.554 0.019 0.000 2.951 435 T HA -0.041 4.309 4.350 -0.001 0.000 0.268 435 T C 0.599 175.335 174.700 0.060 0.000 1.073 435 T CA 0.533 62.654 62.100 0.034 0.000 1.134 435 T CB -0.132 68.758 68.868 0.037 0.000 0.884 435 T HN -0.004 nan 8.240 nan 0.000 0.479 436 K N 0.192 120.632 120.400 0.066 0.000 3.341 436 K HA -0.108 4.212 4.320 -0.001 0.000 0.305 436 K C -0.445 176.276 176.600 0.202 0.000 1.270 436 K CA 0.898 57.269 56.287 0.140 0.000 0.897 436 K CB -1.945 30.627 32.500 0.120 0.000 1.264 436 K HN 0.579 nan 8.250 nan 0.000 0.468 437 E N 0.373 120.643 120.200 0.118 0.000 2.283 437 E HA 0.319 4.669 4.350 -0.001 0.000 0.267 437 E C 0.399 177.037 176.600 0.062 0.000 1.045 437 E CA -0.831 55.625 56.400 0.093 0.000 0.884 437 E CB 1.218 30.956 29.700 0.063 0.000 1.106 437 E HN -0.095 nan 8.360 nan 0.000 0.408 438 V N 1.785 121.721 119.914 0.037 0.000 2.673 438 V HA -0.031 4.089 4.120 -0.001 0.000 0.303 438 V C 0.229 176.315 176.094 -0.013 0.000 1.046 438 V CA 0.131 62.431 62.300 0.000 0.000 1.126 438 V CB 0.874 32.684 31.823 -0.022 0.000 0.934 438 V HN 0.314 nan 8.190 nan 0.000 0.487 439 V N 5.807 125.703 119.914 -0.030 0.000 2.334 439 V HA 0.266 4.386 4.120 -0.001 0.000 0.281 439 V C 0.324 176.365 176.094 -0.088 0.000 1.016 439 V CA -0.714 61.561 62.300 -0.043 0.000 0.832 439 V CB 1.292 33.097 31.823 -0.029 0.000 0.999 439 V HN 0.952 nan 8.190 nan 0.000 0.439 440 E N 3.410 123.548 120.200 -0.103 0.000 2.418 440 E HA 0.053 4.402 4.350 -0.001 0.000 0.261 440 E C -0.060 176.372 176.600 -0.280 0.000 1.070 440 E CA -0.040 56.260 56.400 -0.167 0.000 0.931 440 E CB 0.199 29.822 29.700 -0.129 0.000 0.954 440 E HN 0.685 nan 8.360 nan 0.000 0.439 441 D N 1.901 122.005 120.400 -0.493 0.000 2.692 441 D HA -0.178 4.462 4.640 -0.001 0.000 0.233 441 D C -0.653 175.144 176.300 -0.839 0.000 1.172 441 D CA 1.148 54.462 54.000 -1.144 0.000 0.636 441 D CB -0.758 39.547 40.800 -0.824 0.000 1.028 441 D HN 0.295 nan 8.370 nan 0.000 0.419 442 Q N -0.529 119.060 119.800 -0.352 0.000 2.342 442 Q HA 0.442 4.781 4.340 -0.001 0.000 0.267 442 Q C 0.099 176.226 176.000 0.211 0.000 1.038 442 Q CA -0.410 55.379 55.803 -0.023 0.000 0.832 442 Q CB 1.881 30.604 28.738 -0.026 0.000 1.323 442 Q HN -0.033 nan 8.270 nan 0.000 0.448 443 T N 1.498 116.222 114.554 0.282 0.000 2.749 443 T HA 0.211 4.561 4.350 -0.001 0.000 0.295 443 T C 0.271 175.096 174.700 0.209 0.000 0.936 443 T CA 0.055 62.350 62.100 0.326 0.000 1.060 443 T CB 0.625 69.647 68.868 0.257 0.000 0.904 443 T HN 0.494 nan 8.240 nan 0.000 0.500 444 S N 2.343 118.157 115.700 0.191 0.000 2.610 444 S HA 0.447 4.916 4.470 -0.001 0.000 0.273 444 S C 1.686 176.341 174.600 0.092 0.000 1.274 444 S CA -0.414 57.828 58.200 0.069 0.000 1.023 444 S CB 0.928 64.109 63.200 -0.031 0.000 0.962 444 S HN 0.818 nan 8.310 nan 0.000 0.523 445 G N 2.961 111.771 108.800 0.017 0.000 2.534 445 G HA2 0.065 4.025 3.960 -0.001 0.000 0.217 445 G HA3 0.065 4.025 3.960 -0.001 0.000 0.217 445 G C 0.508 175.370 174.900 -0.064 0.000 1.128 445 G CA 0.111 45.222 45.100 0.018 0.000 0.784 445 G HN 0.670 nan 8.290 nan 0.000 0.542 446 I N 2.088 122.535 120.570 -0.205 0.000 2.421 446 I HA 0.225 4.394 4.170 -0.001 0.000 0.291 446 I C 1.233 177.119 176.117 -0.384 0.000 1.089 446 I CA -0.088 61.003 61.300 -0.350 0.000 1.354 446 I CB 0.602 38.264 38.000 -0.564 0.000 1.413 446 I HN 0.026 nan 8.210 nan 0.000 0.513 447 G N 6.116 114.753 108.800 -0.271 0.000 3.651 447 G HA2 0.381 4.341 3.960 -0.001 0.000 0.279 447 G HA3 0.381 4.341 3.960 -0.001 0.000 0.279 447 G C 0.153 175.062 174.900 0.015 0.000 1.024 447 G CA 0.030 44.919 45.100 -0.352 0.000 0.813 447 G HN 0.468 nan 8.290 nan 0.000 0.518 448 V N -1.992 117.942 119.914 0.032 0.000 2.715 448 V HA 0.850 4.970 4.120 -0.001 0.000 0.310 448 V C -0.710 175.466 176.094 0.137 0.000 1.054 448 V CA -1.213 61.234 62.300 0.244 0.000 0.928 448 V CB 2.040 33.993 31.823 0.216 0.000 1.007 448 V HN -0.129 nan 8.190 nan 0.000 0.437 449 V N 4.976 124.938 119.914 0.079 0.000 2.487 449 V HA 0.544 4.664 4.120 -0.001 0.000 0.298 449 V C -0.308 175.880 176.094 0.157 0.000 1.028 449 V CA -0.397 61.932 62.300 0.049 0.000 0.860 449 V CB 1.399 33.172 31.823 -0.082 0.000 0.991 449 V HN 0.839 nan 8.190 nan 0.000 0.427 450 L N 5.471 126.779 121.223 0.143 0.000 2.317 450 L HA 0.630 4.969 4.340 -0.001 0.000 0.281 450 L C 0.063 176.944 176.870 0.019 0.000 1.024 450 L CA -0.673 54.198 54.840 0.051 0.000 0.810 450 L CB 1.444 43.514 42.059 0.018 0.000 1.240 450 L HN 0.585 nan 8.230 nan 0.000 0.427 451 L N 0.000 121.152 121.223 -0.118 0.000 2.949 451 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 451 L CA 0.000 54.727 54.840 -0.188 0.000 0.813 451 L CB 0.000 41.811 42.059 -0.413 0.000 0.961 451 L HN 0.000 nan 8.230 nan 0.000 0.502