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 1mun_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQASQFSAQV LDWYDKYGRK TLPWQIDKTP YKVWLSEVML QQTQVATVIP DATA SEQUENCE YFERFMARFP TVTDLANAPL DEVLHLWTGL GYYARARNLH KAAQQVATLH DATA SEQUENCE GGKFPETFEE VAALPGVGRS TAGAILSLSL GKHFPILNGN VKRVLARCYA DATA SEQUENCE VSGWPGKKEV ENKLWSLSEQ VTPAVGVERF NQAMMDLGAM ICTRSKPKCS DATA SEQUENCE LCPLQNGCIA AANNSWALYP GKKPK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.382 176.300 0.137 0.000 1.140 1 M CA 0.000 55.351 55.300 0.085 0.000 0.988 1 M CB 0.000 32.646 32.600 0.077 0.000 1.302 2 Q N 1.714 121.580 119.800 0.109 0.000 2.417 2 Q HA 0.455 4.800 4.340 0.008 0.000 0.241 2 Q C 1.128 177.213 176.000 0.141 0.000 1.008 2 Q CA 0.837 56.702 55.803 0.103 0.000 0.901 2 Q CB 1.188 29.964 28.738 0.063 0.000 1.259 2 Q HN 0.907 nan 8.270 nan 0.000 0.489 3 A N 1.501 124.380 122.820 0.098 0.000 1.940 3 A HA -0.224 4.101 4.320 0.008 0.000 0.219 3 A C 1.992 179.633 177.584 0.094 0.000 1.176 3 A CA 2.237 54.321 52.037 0.078 0.000 0.631 3 A CB -0.698 18.284 19.000 -0.031 0.000 0.814 3 A HN 0.793 nan 8.150 nan 0.000 0.446 4 S N -0.873 114.860 115.700 0.056 0.000 2.423 4 S HA -0.231 4.244 4.470 0.008 0.000 0.231 4 S C 2.007 176.662 174.600 0.091 0.000 1.014 4 S CA 1.379 59.605 58.200 0.043 0.000 0.965 4 S CB -0.387 62.823 63.200 0.018 0.000 0.785 4 S HN 0.694 nan 8.310 nan 0.000 0.495 5 Q N -0.400 119.470 119.800 0.117 0.000 2.137 5 Q HA -0.008 4.338 4.340 0.008 0.000 0.198 5 Q C 1.835 177.938 176.000 0.171 0.000 0.960 5 Q CA 1.024 56.898 55.803 0.118 0.000 0.847 5 Q CB -0.237 28.555 28.738 0.090 0.000 0.915 5 Q HN 0.601 nan 8.270 nan 0.000 0.448 6 F N 0.622 120.615 119.950 0.073 0.000 2.069 6 F HA -0.275 4.255 4.527 0.006 0.000 0.298 6 F C 2.575 178.480 175.800 0.175 0.000 1.113 6 F CA 1.929 59.998 58.000 0.115 0.000 1.214 6 F CB -0.849 38.240 39.000 0.148 0.000 0.978 6 F HN 0.042 nan 8.300 nan 0.000 0.474 7 S N -0.096 115.875 115.700 0.451 0.000 2.365 7 S HA -0.251 4.224 4.470 0.008 0.000 0.225 7 S C 2.297 177.052 174.600 0.259 0.000 1.039 7 S CA 1.565 59.943 58.200 0.296 0.000 1.033 7 S CB -0.942 62.239 63.200 -0.030 0.000 0.887 7 S HN 0.550 nan 8.310 nan 0.000 0.447 8 A N 0.684 123.604 122.820 0.166 0.000 1.902 8 A HA -0.139 4.186 4.320 0.008 0.000 0.217 8 A C 2.155 179.829 177.584 0.150 0.000 1.181 8 A CA 1.683 53.802 52.037 0.136 0.000 0.623 8 A CB -0.789 18.266 19.000 0.092 0.000 0.818 8 A HN 0.720 nan 8.150 nan 0.000 0.443 9 Q N -0.571 119.300 119.800 0.119 0.000 2.084 9 Q HA -0.108 4.237 4.340 0.008 0.000 0.202 9 Q C 2.168 178.251 176.000 0.140 0.000 0.978 9 Q CA 1.592 57.448 55.803 0.088 0.000 0.844 9 Q CB -0.331 28.398 28.738 -0.015 0.000 0.898 9 Q HN 0.502 nan 8.270 nan 0.000 0.426 10 V N 1.175 121.175 119.914 0.143 0.000 2.295 10 V HA -0.255 3.870 4.120 0.008 0.000 0.246 10 V C 2.195 178.509 176.094 0.366 0.000 1.049 10 V CA 1.511 63.930 62.300 0.198 0.000 1.024 10 V CB -0.474 31.441 31.823 0.154 0.000 0.648 10 V HN 0.345 nan 8.190 nan 0.000 0.447 11 L N -0.309 121.123 121.223 0.348 0.000 2.083 11 L HA -0.176 4.169 4.340 0.008 0.000 0.209 11 L C 2.357 179.402 176.870 0.292 0.000 1.083 11 L CA 1.494 56.529 54.840 0.324 0.000 0.752 11 L CB -0.706 41.505 42.059 0.253 0.000 0.899 11 L HN 0.337 nan 8.230 nan 0.000 0.433 12 D N -0.906 119.640 120.400 0.243 0.000 2.144 12 D HA -0.224 4.421 4.640 0.008 0.000 0.199 12 D C 1.678 178.116 176.300 0.230 0.000 0.984 12 D CA 0.969 55.083 54.000 0.191 0.000 0.834 12 D CB -0.195 40.700 40.800 0.159 0.000 0.955 12 D HN 0.392 nan 8.370 nan 0.000 0.465 13 W N 0.595 121.981 121.300 0.143 0.000 2.354 13 W HA -0.287 4.377 4.660 0.007 0.000 0.315 13 W C 2.258 178.908 176.519 0.219 0.000 1.206 13 W CA 1.330 58.794 57.345 0.199 0.000 1.290 13 W CB -0.765 28.767 29.460 0.121 0.000 1.152 13 W HN -0.002 nan 8.180 nan 0.000 0.489 14 Y N 1.514 121.912 120.300 0.163 0.000 2.165 14 Y HA -0.291 4.263 4.550 0.007 0.000 0.286 14 Y C 2.227 178.011 175.900 -0.193 0.000 1.155 14 Y CA 2.600 60.646 58.100 -0.091 0.000 1.164 14 Y CB -1.005 37.541 38.460 0.144 0.000 0.978 14 Y HN 0.091 nan 8.280 nan 0.000 0.513 15 D N -0.644 119.721 120.400 -0.057 0.000 2.149 15 D HA -0.164 4.481 4.640 0.008 0.000 0.198 15 D C 1.756 177.857 176.300 -0.331 0.000 0.990 15 D CA 1.433 55.338 54.000 -0.159 0.000 0.839 15 D CB 0.123 40.905 40.800 -0.030 0.000 0.948 15 D HN 0.095 nan 8.370 nan 0.000 0.460 16 K N -1.042 119.109 120.400 -0.416 0.000 2.308 16 K HA 0.043 4.368 4.320 0.008 0.000 0.197 16 K C 0.758 176.806 176.600 -0.919 0.000 1.049 16 K CA 0.616 56.518 56.287 -0.642 0.000 0.991 16 K CB 0.136 32.214 32.500 -0.702 0.000 0.836 16 K HN 0.356 nan 8.250 nan 0.000 0.500 17 Y N -0.437 119.439 120.300 -0.706 0.000 2.448 17 Y HA 0.313 4.867 4.550 0.007 0.000 0.257 17 Y C 1.204 176.556 175.900 -0.912 0.000 1.089 17 Y CA -0.593 57.020 58.100 -0.811 0.000 1.245 17 Y CB 0.238 38.039 38.460 -1.099 0.000 1.282 17 Y HN -0.111 nan 8.280 nan 0.000 0.529 18 G N 1.304 109.549 108.800 -0.924 0.000 2.594 18 G HA2 0.265 4.230 3.960 0.008 0.000 0.243 18 G HA3 0.265 4.230 3.960 0.008 0.000 0.243 18 G C -0.191 174.398 174.900 -0.518 0.000 1.229 18 G CA -0.638 43.955 45.100 -0.844 0.000 0.843 18 G HN 0.177 nan 8.290 nan 0.000 0.578 19 R N 0.584 120.977 120.500 -0.178 0.000 2.216 19 R HA 0.260 4.605 4.340 0.008 0.000 0.332 19 R C 0.347 176.621 176.300 -0.043 0.000 1.056 19 R CA -0.121 55.928 56.100 -0.084 0.000 0.901 19 R CB 1.137 31.455 30.300 0.031 0.000 1.039 19 R HN 0.549 nan 8.270 nan 0.000 0.456 20 K N 0.309 120.631 120.400 -0.130 0.000 2.491 20 K HA 0.033 4.358 4.320 0.008 0.000 0.211 20 K C 0.776 177.315 176.600 -0.101 0.000 1.210 20 K CA 0.287 56.530 56.287 -0.073 0.000 1.003 20 K CB 1.305 33.718 32.500 -0.146 0.000 1.009 20 K HN 0.563 nan 8.250 nan 0.000 0.577 21 T N -1.235 113.224 114.554 -0.157 0.000 3.085 21 T HA 0.336 4.691 4.350 0.008 0.000 0.264 21 T C 0.585 175.122 174.700 -0.272 0.000 1.019 21 T CA -0.413 61.581 62.100 -0.176 0.000 0.910 21 T CB -0.015 68.763 68.868 -0.150 0.000 1.059 21 T HN -0.121 nan 8.240 nan 0.000 0.542 22 L N 1.762 122.732 121.223 -0.421 0.000 2.476 22 L HA 0.271 4.616 4.340 0.008 0.000 0.264 22 L C -1.099 175.297 176.870 -0.788 0.000 1.224 22 L CA -2.062 52.319 54.840 -0.763 0.000 0.821 22 L CB 0.618 41.943 42.059 -1.224 0.000 1.101 22 L HN -0.081 nan 8.230 nan 0.000 0.488 23 P HA -0.153 nan 4.420 nan 0.000 0.218 23 P C 0.811 177.986 177.300 -0.208 0.000 1.149 23 P CA 1.259 64.163 63.100 -0.326 0.000 0.817 23 P CB -0.074 31.610 31.700 -0.027 0.000 0.785 24 W N -0.291 120.782 121.300 -0.378 0.000 3.077 24 W HA 0.215 4.880 4.660 0.007 0.000 0.245 24 W C 1.140 177.595 176.519 -0.106 0.000 1.316 24 W CA -0.004 57.145 57.345 -0.326 0.000 1.537 24 W CB -1.505 27.568 29.460 -0.646 0.000 1.131 24 W HN 0.014 nan 8.180 nan 0.000 0.695 25 Q N 0.407 120.114 119.800 -0.156 0.000 2.247 25 Q HA 0.133 4.479 4.340 0.008 0.000 0.211 25 Q C -0.155 175.839 176.000 -0.011 0.000 0.861 25 Q CA -0.125 55.651 55.803 -0.045 0.000 0.949 25 Q CB 0.656 29.328 28.738 -0.111 0.000 1.115 25 Q HN 0.131 nan 8.270 nan 0.000 0.507 26 I N 1.641 122.205 120.570 -0.010 0.000 2.377 26 I HA 0.146 4.321 4.170 0.008 0.000 0.293 26 I C -0.201 175.958 176.117 0.070 0.000 0.987 26 I CA -1.073 60.239 61.300 0.019 0.000 1.185 26 I CB 1.167 39.166 38.000 -0.003 0.000 1.341 26 I HN 0.039 nan 8.210 nan 0.000 0.455 27 D N 4.000 124.442 120.400 0.070 0.000 2.686 27 D HA -0.198 4.447 4.640 0.008 0.000 0.235 27 D C 0.234 176.604 176.300 0.117 0.000 1.160 27 D CA 0.737 54.789 54.000 0.088 0.000 0.645 27 D CB -0.538 40.315 40.800 0.089 0.000 1.039 27 D HN 0.588 nan 8.370 nan 0.000 0.423 28 K N 0.413 120.881 120.400 0.113 0.000 2.485 28 K HA 0.223 4.548 4.320 0.008 0.000 0.277 28 K C 1.047 177.726 176.600 0.131 0.000 0.990 28 K CA 0.515 56.882 56.287 0.133 0.000 0.994 28 K CB 0.571 33.144 32.500 0.122 0.000 0.906 28 K HN 0.330 nan 8.250 nan 0.000 0.488 29 T N -0.663 113.977 114.554 0.144 0.000 2.896 29 T HA 0.282 4.637 4.350 0.008 0.000 0.297 29 T C -2.383 172.369 174.700 0.086 0.000 1.108 29 T CA -2.082 60.097 62.100 0.132 0.000 1.004 29 T CB 1.902 70.874 68.868 0.174 0.000 1.159 29 T HN 0.141 nan 8.240 nan 0.000 0.499 30 P HA -0.145 nan 4.420 nan 0.000 0.215 30 P C 1.118 178.179 177.300 -0.398 0.000 1.157 30 P CA 1.006 64.013 63.100 -0.154 0.000 0.874 30 P CB -0.183 31.475 31.700 -0.070 0.000 0.790 31 Y N 1.292 121.364 120.300 -0.381 0.000 2.128 31 Y HA -0.241 4.314 4.550 0.009 0.000 0.284 31 Y C 1.968 177.945 175.900 0.129 0.000 1.154 31 Y CA 1.745 59.743 58.100 -0.170 0.000 1.149 31 Y CB -0.799 37.718 38.460 0.095 0.000 0.976 31 Y HN -0.156 nan 8.280 nan 0.000 0.505 32 K N -0.788 119.627 120.400 0.024 0.000 2.057 32 K HA -0.115 4.210 4.320 0.008 0.000 0.207 32 K C 2.036 178.719 176.600 0.138 0.000 1.049 32 K CA 1.615 57.978 56.287 0.127 0.000 0.931 32 K CB -0.368 32.329 32.500 0.327 0.000 0.714 32 K HN 0.197 nan 8.250 nan 0.000 0.440 33 V N 0.166 120.126 119.914 0.077 0.000 2.358 33 V HA -0.216 3.909 4.120 0.008 0.000 0.246 33 V C 1.918 178.009 176.094 -0.006 0.000 1.047 33 V CA 1.617 63.938 62.300 0.036 0.000 1.035 33 V CB -0.517 31.342 31.823 0.060 0.000 0.658 33 V HN 0.501 nan 8.190 nan 0.000 0.452 34 W N 0.894 122.061 121.300 -0.222 0.000 2.333 34 W HA -0.247 4.417 4.660 0.008 0.000 0.316 34 W C 2.150 178.590 176.519 -0.131 0.000 1.215 34 W CA 1.993 59.229 57.345 -0.181 0.000 1.278 34 W CB -0.696 28.599 29.460 -0.275 0.000 1.154 34 W HN 0.232 nan 8.180 nan 0.000 0.486 35 L N 1.750 122.739 121.223 -0.389 0.000 2.012 35 L HA -0.224 4.121 4.340 0.008 0.000 0.210 35 L C 2.861 179.508 176.870 -0.371 0.000 1.073 35 L CA 3.221 57.707 54.840 -0.589 0.000 0.748 35 L CB -1.479 40.322 42.059 -0.430 0.000 0.891 35 L HN 0.221 nan 8.230 nan 0.000 0.431 36 S N -1.605 113.938 115.700 -0.262 0.000 2.368 36 S HA -0.157 4.318 4.470 0.008 0.000 0.224 36 S C 1.842 176.076 174.600 -0.610 0.000 1.029 36 S CA 0.984 58.810 58.200 -0.622 0.000 0.988 36 S CB -0.673 61.827 63.200 -1.167 0.000 0.838 36 S HN 0.525 nan 8.310 nan 0.000 0.462 37 E N 1.233 121.185 120.200 -0.413 0.000 2.110 37 E HA -0.024 4.331 4.350 0.008 0.000 0.193 37 E C 2.365 178.813 176.600 -0.253 0.000 0.988 37 E CA 0.979 57.205 56.400 -0.291 0.000 0.804 37 E CB -0.733 28.883 29.700 -0.139 0.000 0.745 37 E HN 0.485 nan 8.360 nan 0.000 0.458 38 V N 1.344 121.084 119.914 -0.290 0.000 2.295 38 V HA -0.259 3.866 4.120 0.008 0.000 0.246 38 V C 2.458 178.463 176.094 -0.148 0.000 1.049 38 V CA 1.686 63.852 62.300 -0.223 0.000 1.024 38 V CB -0.478 31.134 31.823 -0.352 0.000 0.648 38 V HN 0.251 nan 8.190 nan 0.000 0.447 39 M N -0.777 118.684 119.600 -0.232 0.000 2.117 39 M HA -0.163 4.322 4.480 0.008 0.000 0.262 39 M C 2.094 178.208 176.300 -0.310 0.000 1.065 39 M CA 1.896 57.011 55.300 -0.308 0.000 1.114 39 M CB -0.417 31.917 32.600 -0.442 0.000 1.361 39 M HN 0.266 nan 8.290 nan 0.000 0.408 40 L N 0.191 121.209 121.223 -0.341 0.000 2.376 40 L HA -0.168 4.177 4.340 0.008 0.000 0.219 40 L C 2.723 179.476 176.870 -0.196 0.000 1.133 40 L CA 0.687 55.355 54.840 -0.286 0.000 0.816 40 L CB -0.662 41.191 42.059 -0.343 0.000 0.933 40 L HN 0.452 nan 8.230 nan 0.000 0.449 41 Q N 0.400 120.095 119.800 -0.175 0.000 2.224 41 Q HA -0.218 4.127 4.340 0.008 0.000 0.203 41 Q C 1.203 177.102 176.000 -0.168 0.000 0.970 41 Q CA 1.388 57.105 55.803 -0.144 0.000 0.865 41 Q CB -0.003 28.665 28.738 -0.116 0.000 0.922 41 Q HN 0.565 nan 8.270 nan 0.000 0.445 42 Q N 0.200 119.885 119.800 -0.192 0.000 2.112 42 Q HA 0.252 4.597 4.340 0.008 0.000 0.222 42 Q C -0.901 175.008 176.000 -0.152 0.000 0.798 42 Q CA -0.068 55.578 55.803 -0.262 0.000 1.060 42 Q CB 1.998 30.407 28.738 -0.548 0.000 1.184 42 Q HN 0.133 nan 8.270 nan 0.000 0.475 43 T N 1.001 115.472 114.554 -0.138 0.000 2.952 43 T HA 0.203 4.558 4.350 0.008 0.000 0.305 43 T C -0.730 173.908 174.700 -0.103 0.000 1.064 43 T CA -0.838 61.189 62.100 -0.122 0.000 1.008 43 T CB 1.862 70.605 68.868 -0.208 0.000 1.078 43 T HN 0.192 nan 8.240 nan 0.000 0.459 44 Q N 1.971 121.735 119.800 -0.059 0.000 2.421 44 Q HA 0.359 4.704 4.340 0.008 0.000 0.255 44 Q C 0.767 176.764 176.000 -0.006 0.000 1.013 44 Q CA -0.612 55.175 55.803 -0.027 0.000 0.895 44 Q CB 0.535 29.270 28.738 -0.005 0.000 1.271 44 Q HN 0.345 nan 8.270 nan 0.000 0.460 45 V N 2.393 122.330 119.914 0.039 0.000 2.282 45 V HA -0.363 3.762 4.120 0.008 0.000 0.249 45 V C 2.337 178.510 176.094 0.132 0.000 1.057 45 V CA 2.568 64.944 62.300 0.127 0.000 1.032 45 V CB -1.366 30.562 31.823 0.175 0.000 0.645 45 V HN 0.980 nan 8.190 nan 0.000 0.447 46 A N -0.605 122.263 122.820 0.079 0.000 1.972 46 A HA -0.222 4.103 4.320 0.008 0.000 0.219 46 A C 2.377 180.009 177.584 0.080 0.000 1.169 46 A CA 2.470 54.548 52.037 0.069 0.000 0.635 46 A CB -0.835 18.190 19.000 0.041 0.000 0.810 46 A HN 0.528 nan 8.150 nan 0.000 0.446 47 T N -0.641 113.951 114.554 0.064 0.000 2.812 47 T HA -0.063 4.292 4.350 0.008 0.000 0.264 47 T C 1.865 176.649 174.700 0.139 0.000 1.042 47 T CA 1.380 63.528 62.100 0.081 0.000 1.140 47 T CB -0.289 68.589 68.868 0.017 0.000 0.870 47 T HN 0.153 nan 8.240 nan 0.000 0.445 48 V N 1.569 121.526 119.914 0.071 0.000 2.343 48 V HA -0.126 3.999 4.120 0.008 0.000 0.247 48 V C 2.371 178.618 176.094 0.255 0.000 1.051 48 V CA 1.287 63.626 62.300 0.066 0.000 1.036 48 V CB -0.656 31.109 31.823 -0.097 0.000 0.654 48 V HN 0.481 nan 8.190 nan 0.000 0.451 49 I N 0.247 120.997 120.570 0.300 0.000 2.113 49 I HA -0.231 3.944 4.170 0.008 0.000 0.242 49 I C -0.115 176.172 176.117 0.284 0.000 1.064 49 I CA 2.043 63.550 61.300 0.345 0.000 1.320 49 I CB -1.588 36.520 38.000 0.180 0.000 1.028 49 I HN 0.376 nan 8.210 nan 0.000 0.406 50 P HA -0.152 nan 4.420 nan 0.000 0.218 50 P C 1.342 178.664 177.300 0.037 0.000 1.149 50 P CA 1.503 64.634 63.100 0.051 0.000 0.817 50 P CB -0.092 31.569 31.700 -0.065 0.000 0.785 51 Y N -2.073 118.280 120.300 0.088 0.000 2.200 51 Y HA -0.141 4.415 4.550 0.008 0.000 0.290 51 Y C 2.336 178.355 175.900 0.197 0.000 1.137 51 Y CA 1.117 59.276 58.100 0.098 0.000 1.163 51 Y CB -1.192 37.201 38.460 -0.112 0.000 0.988 51 Y HN -0.122 nan 8.280 nan 0.000 0.518 52 F N 1.248 121.318 119.950 0.200 0.000 2.095 52 F HA -0.240 4.293 4.527 0.009 0.000 0.298 52 F C 2.214 178.154 175.800 0.233 0.000 1.104 52 F CA 1.728 59.838 58.000 0.183 0.000 1.232 52 F CB -0.184 38.968 39.000 0.254 0.000 0.987 52 F HN -0.014 nan 8.300 nan 0.000 0.475 53 E N 0.344 120.714 120.200 0.283 0.000 2.077 53 E HA -0.199 4.156 4.350 0.008 0.000 0.193 53 E C 2.394 179.019 176.600 0.041 0.000 0.989 53 E CA 1.212 57.690 56.400 0.129 0.000 0.800 53 E CB -0.414 29.377 29.700 0.152 0.000 0.746 53 E HN 0.512 nan 8.360 nan 0.000 0.452 54 R N -0.377 120.164 120.500 0.070 0.000 2.075 54 R HA -0.081 4.264 4.340 0.008 0.000 0.232 54 R C 2.369 178.669 176.300 -0.000 0.000 1.126 54 R CA 0.966 57.071 56.100 0.008 0.000 0.963 54 R CB -0.322 29.968 30.300 -0.017 0.000 0.858 54 R HN 0.118 nan 8.270 nan 0.000 0.435 55 F N 0.473 120.413 119.950 -0.017 0.000 2.102 55 F HA -0.175 4.358 4.527 0.009 0.000 0.298 55 F C 2.466 178.283 175.800 0.028 0.000 1.105 55 F CA 1.265 59.316 58.000 0.084 0.000 1.239 55 F CB -0.158 38.931 39.000 0.148 0.000 0.991 55 F HN -0.073 nan 8.300 nan 0.000 0.474 56 M N -0.558 119.042 119.600 0.000 0.000 2.229 56 M HA -0.088 4.397 4.480 0.008 0.000 0.264 56 M C 2.446 178.760 176.300 0.023 0.000 1.063 56 M CA 1.418 56.700 55.300 -0.028 0.000 1.114 56 M CB -1.729 30.730 32.600 -0.235 0.000 1.387 56 M HN 0.175 nan 8.290 nan 0.000 0.420 57 A N -0.050 122.750 122.820 -0.033 0.000 1.898 57 A HA -0.169 4.156 4.320 0.008 0.000 0.216 57 A C 2.332 179.844 177.584 -0.119 0.000 1.181 57 A CA 1.833 53.838 52.037 -0.052 0.000 0.620 57 A CB -0.498 18.466 19.000 -0.059 0.000 0.819 57 A HN 0.384 nan 8.150 nan 0.000 0.442 58 R N -1.195 119.144 120.500 -0.268 0.000 2.093 58 R HA 0.034 4.380 4.340 0.008 0.000 0.224 58 R C -0.709 175.259 176.300 -0.554 0.000 1.101 58 R CA 0.973 56.742 56.100 -0.552 0.000 0.979 58 R CB -0.352 29.354 30.300 -0.990 0.000 0.877 58 R HN 0.353 nan 8.270 nan 0.000 0.441 59 F N 0.202 120.192 119.950 0.066 0.000 2.449 59 F HA 0.436 4.968 4.527 0.008 0.000 0.344 59 F C -1.911 174.025 175.800 0.227 0.000 1.180 59 F CA -2.927 55.167 58.000 0.157 0.000 1.209 59 F CB 1.792 40.944 39.000 0.252 0.000 1.440 59 F HN -0.047 nan 8.300 nan 0.000 0.526 60 P HA -0.067 nan 4.420 nan 0.000 0.220 60 P C 0.541 177.983 177.300 0.236 0.000 1.148 60 P CA 1.346 64.590 63.100 0.240 0.000 0.803 60 P CB 0.199 31.979 31.700 0.133 0.000 0.782 61 T N -6.209 108.394 114.554 0.082 0.000 2.901 61 T HA 0.312 4.667 4.350 0.008 0.000 0.293 61 T C 0.711 175.126 174.700 -0.476 0.000 1.084 61 T CA -0.749 61.204 62.100 -0.246 0.000 1.008 61 T CB 1.538 70.349 68.868 -0.096 0.000 1.170 61 T HN -0.251 nan 8.240 nan 0.000 0.509 62 V N 1.511 120.942 119.914 -0.806 0.000 2.594 62 V HA -0.094 4.031 4.120 0.008 0.000 0.253 62 V C 2.339 178.380 176.094 -0.089 0.000 1.069 62 V CA 2.779 64.849 62.300 -0.384 0.000 1.082 62 V CB -1.181 30.530 31.823 -0.187 0.000 0.680 62 V HN 1.125 nan 8.190 nan 0.000 0.469 63 T N -0.260 114.249 114.554 -0.076 0.000 2.821 63 T HA -0.143 4.212 4.350 0.008 0.000 0.267 63 T C 1.567 176.291 174.700 0.040 0.000 1.046 63 T CA 1.505 63.597 62.100 -0.013 0.000 1.139 63 T CB -0.369 68.493 68.868 -0.011 0.000 0.871 63 T HN 0.595 nan 8.240 nan 0.000 0.454 64 D N 1.174 121.624 120.400 0.083 0.000 2.123 64 D HA -0.074 4.572 4.640 0.008 0.000 0.196 64 D C 2.104 178.542 176.300 0.229 0.000 0.992 64 D CA 0.795 54.914 54.000 0.198 0.000 0.833 64 D CB -0.309 40.657 40.800 0.276 0.000 0.954 64 D HN 0.207 nan 8.370 nan 0.000 0.455 65 L N 1.301 122.581 121.223 0.095 0.000 2.017 65 L HA -0.066 4.280 4.340 0.008 0.000 0.208 65 L C 2.262 179.140 176.870 0.014 0.000 1.073 65 L CA 1.775 56.472 54.840 -0.238 0.000 0.745 65 L CB -0.888 41.139 42.059 -0.054 0.000 0.894 65 L HN -0.047 nan 8.230 nan 0.000 0.432 66 A N -0.411 122.433 122.820 0.040 0.000 1.908 66 A HA -0.234 4.091 4.320 0.008 0.000 0.218 66 A C 2.022 179.625 177.584 0.032 0.000 1.181 66 A CA 2.048 54.064 52.037 -0.034 0.000 0.627 66 A CB -0.784 18.184 19.000 -0.054 0.000 0.818 66 A HN 0.610 nan 8.150 nan 0.000 0.445 67 N N -0.049 118.700 118.700 0.082 0.000 2.463 67 N HA 0.173 4.918 4.740 0.008 0.000 0.181 67 N C 0.614 176.219 175.510 0.159 0.000 1.078 67 N CA 0.767 53.876 53.050 0.098 0.000 0.902 67 N CB -0.418 38.117 38.487 0.081 0.000 0.970 67 N HN 0.494 nan 8.380 nan 0.000 0.451 68 A N 1.616 124.568 122.820 0.220 0.000 2.386 68 A HA 0.395 4.721 4.320 0.008 0.000 0.248 68 A C -2.196 175.504 177.584 0.193 0.000 1.082 68 A CA -0.930 51.243 52.037 0.227 0.000 0.789 68 A CB -0.168 19.015 19.000 0.305 0.000 1.025 68 A HN -0.022 nan 8.150 nan 0.000 0.490 69 P HA 0.083 nan 4.420 nan 0.000 0.268 69 P C 0.936 178.194 177.300 -0.070 0.000 1.205 69 P CA -0.426 62.715 63.100 0.069 0.000 0.771 69 P CB 0.500 32.233 31.700 0.055 0.000 0.858 70 L N 3.247 124.404 121.223 -0.110 0.000 2.043 70 L HA -0.223 4.122 4.340 0.008 0.000 0.212 70 L C 1.372 178.182 176.870 -0.101 0.000 1.075 70 L CA 2.141 56.816 54.840 -0.275 0.000 0.752 70 L CB -1.046 40.987 42.059 -0.043 0.000 0.891 70 L HN 0.269 nan 8.230 nan 0.000 0.432 71 D N -0.574 119.819 120.400 -0.012 0.000 2.178 71 D HA -0.218 4.427 4.640 0.008 0.000 0.201 71 D C 2.075 178.429 176.300 0.089 0.000 0.980 71 D CA 1.289 55.312 54.000 0.038 0.000 0.842 71 D CB 0.044 40.863 40.800 0.030 0.000 0.948 71 D HN 0.608 nan 8.370 nan 0.000 0.472 72 E N 0.250 120.495 120.200 0.074 0.000 2.106 72 E HA -0.117 4.238 4.350 0.008 0.000 0.192 72 E C 2.028 178.753 176.600 0.209 0.000 0.984 72 E CA 0.544 57.028 56.400 0.140 0.000 0.806 72 E CB 0.261 30.039 29.700 0.131 0.000 0.750 72 E HN -0.003 nan 8.360 nan 0.000 0.458 73 V N 1.370 121.363 119.914 0.133 0.000 2.295 73 V HA -0.286 3.839 4.120 0.008 0.000 0.246 73 V C 2.445 178.743 176.094 0.341 0.000 1.049 73 V CA 1.599 64.015 62.300 0.193 0.000 1.024 73 V CB -0.505 31.274 31.823 -0.075 0.000 0.648 73 V HN 0.346 nan 8.190 nan 0.000 0.447 74 L N -0.732 120.636 121.223 0.242 0.000 2.083 74 L HA -0.203 4.142 4.340 0.008 0.000 0.209 74 L C 2.629 179.757 176.870 0.430 0.000 1.083 74 L CA 1.879 56.926 54.840 0.345 0.000 0.752 74 L CB -0.925 41.254 42.059 0.200 0.000 0.899 74 L HN 0.484 nan 8.230 nan 0.000 0.433 75 H N 0.233 119.451 119.070 0.247 0.000 2.319 75 H HA -0.209 4.352 4.556 0.009 0.000 0.299 75 H C 2.225 177.721 175.328 0.279 0.000 1.092 75 H CA 1.850 58.030 56.048 0.219 0.000 1.302 75 H CB 0.206 30.042 29.762 0.122 0.000 1.373 75 H HN 0.179 nan 8.280 nan 0.000 0.497 76 L N 0.410 121.787 121.223 0.256 0.000 2.201 76 L HA -0.148 4.197 4.340 0.008 0.000 0.212 76 L C 2.386 179.612 176.870 0.593 0.000 1.105 76 L CA 1.047 56.028 54.840 0.236 0.000 0.775 76 L CB -0.697 41.336 42.059 -0.044 0.000 0.913 76 L HN 0.444 nan 8.230 nan 0.000 0.440 77 W N 0.137 121.707 121.300 0.450 0.000 2.519 77 W HA -0.028 4.637 4.660 0.008 0.000 0.266 77 W C 0.276 176.866 176.519 0.119 0.000 1.253 77 W CA 0.538 58.056 57.345 0.290 0.000 1.274 77 W CB -0.186 29.372 29.460 0.163 0.000 1.114 77 W HN -0.012 nan 8.180 nan 0.000 0.596 78 T N 1.195 115.981 114.554 0.386 0.000 2.800 78 T HA 0.206 4.561 4.350 0.008 0.000 0.283 78 T C 1.066 175.872 174.700 0.176 0.000 0.999 78 T CA 1.630 63.917 62.100 0.312 0.000 1.176 78 T CB 0.028 68.998 68.868 0.171 0.000 0.973 78 T HN 0.425 nan 8.240 nan 0.000 0.519 79 G N 2.673 111.506 108.800 0.056 0.000 2.218 79 G HA2 -0.207 3.758 3.960 0.008 0.000 0.216 79 G HA3 -0.207 3.758 3.960 0.008 0.000 0.216 79 G C 0.811 175.510 174.900 -0.336 0.000 0.994 79 G CA 0.012 45.097 45.100 -0.025 0.000 0.637 79 G HN 0.648 nan 8.290 nan 0.000 0.505 80 L N 1.282 122.053 121.223 -0.753 0.000 2.418 80 L HA 0.436 4.781 4.340 0.008 0.000 0.218 80 L C 1.872 178.463 176.870 -0.464 0.000 1.125 80 L CA 0.870 55.163 54.840 -0.913 0.000 0.835 80 L CB -0.432 40.577 42.059 -1.750 0.000 0.953 80 L HN 1.074 nan 8.230 nan 0.000 0.454 81 G N -0.909 107.640 108.800 -0.418 0.000 2.877 81 G HA2 -0.345 3.620 3.960 0.008 0.000 0.279 81 G HA3 -0.345 3.620 3.960 0.008 0.000 0.279 81 G C -0.369 174.496 174.900 -0.060 0.000 1.431 81 G CA -0.231 44.709 45.100 -0.266 0.000 0.883 81 G HN 0.256 nan 8.290 nan 0.000 0.547 82 Y N -2.637 117.700 120.300 0.062 0.000 3.001 82 Y HA -0.206 4.350 4.550 0.009 0.000 0.187 82 Y C 1.384 177.341 175.900 0.095 0.000 1.462 82 Y CA 1.262 59.422 58.100 0.099 0.000 0.936 82 Y CB -2.201 36.294 38.460 0.058 0.000 1.337 82 Y HN 0.657 nan 8.280 nan 0.000 0.428 83 Y N -1.051 119.334 120.300 0.142 0.000 2.571 83 Y HA -0.023 4.532 4.550 0.009 0.000 0.294 83 Y C 2.203 178.019 175.900 -0.140 0.000 1.141 83 Y CA 0.790 58.864 58.100 -0.043 0.000 1.308 83 Y CB -0.244 38.210 38.460 -0.011 0.000 1.002 83 Y HN 0.593 nan 8.280 nan 0.000 0.551 84 A N 0.633 123.512 122.820 0.099 0.000 1.986 84 A HA -0.259 4.066 4.320 0.008 0.000 0.220 84 A C 2.294 179.835 177.584 -0.072 0.000 1.171 84 A CA 1.701 53.752 52.037 0.023 0.000 0.640 84 A CB -0.496 18.540 19.000 0.060 0.000 0.811 84 A HN 0.438 nan 8.150 nan 0.000 0.451 85 R N -0.666 119.766 120.500 -0.113 0.000 2.105 85 R HA -0.108 4.238 4.340 0.008 0.000 0.239 85 R C 2.449 178.426 176.300 -0.537 0.000 1.135 85 R CA 1.280 57.242 56.100 -0.229 0.000 0.967 85 R CB -0.445 29.799 30.300 -0.095 0.000 0.861 85 R HN 0.531 nan 8.270 nan 0.000 0.442 86 A N 1.135 123.402 122.820 -0.921 0.000 1.929 86 A HA -0.115 4.210 4.320 0.008 0.000 0.216 86 A C 2.072 179.433 177.584 -0.372 0.000 1.176 86 A CA 0.924 52.334 52.037 -1.045 0.000 0.628 86 A CB -0.244 17.937 19.000 -1.365 0.000 0.816 86 A HN 0.197 nan 8.150 nan 0.000 0.444 87 R N -0.132 120.242 120.500 -0.211 0.000 2.081 87 R HA -0.118 4.227 4.340 0.008 0.000 0.235 87 R C 1.928 178.229 176.300 0.002 0.000 1.131 87 R CA 1.753 57.824 56.100 -0.048 0.000 0.960 87 R CB -0.473 29.819 30.300 -0.013 0.000 0.856 87 R HN 0.679 nan 8.270 nan 0.000 0.436 88 N N 0.535 119.217 118.700 -0.030 0.000 2.188 88 N HA -0.142 4.603 4.740 0.008 0.000 0.184 88 N C 1.736 177.312 175.510 0.109 0.000 1.018 88 N CA 0.456 53.526 53.050 0.034 0.000 0.858 88 N CB -0.041 38.464 38.487 0.029 0.000 0.989 88 N HN 0.047 nan 8.380 nan 0.000 0.426 89 L N 0.715 121.962 121.223 0.040 0.000 2.042 89 L HA -0.228 4.117 4.340 0.008 0.000 0.210 89 L C 2.221 179.293 176.870 0.337 0.000 1.076 89 L CA 1.739 56.678 54.840 0.166 0.000 0.749 89 L CB -0.495 41.449 42.059 -0.193 0.000 0.893 89 L HN 0.339 nan 8.230 nan 0.000 0.432 90 H N -0.575 118.537 119.070 0.070 0.000 2.357 90 H HA -0.142 4.419 4.556 0.008 0.000 0.301 90 H C 2.121 177.497 175.328 0.079 0.000 1.082 90 H CA 1.594 57.685 56.048 0.072 0.000 1.342 90 H CB 0.318 30.088 29.762 0.013 0.000 1.389 90 H HN 0.344 nan 8.280 nan 0.000 0.511 91 K N 0.268 120.701 120.400 0.055 0.000 2.063 91 K HA -0.111 4.214 4.320 0.008 0.000 0.208 91 K C 2.372 178.958 176.600 -0.023 0.000 1.048 91 K CA 1.047 57.316 56.287 -0.030 0.000 0.928 91 K CB -0.054 32.450 32.500 0.006 0.000 0.713 91 K HN 0.229 nan 8.250 nan 0.000 0.442 92 A N 1.462 124.327 122.820 0.076 0.000 1.902 92 A HA -0.123 4.202 4.320 0.008 0.000 0.217 92 A C 2.373 179.914 177.584 -0.072 0.000 1.181 92 A CA 1.827 53.874 52.037 0.018 0.000 0.623 92 A CB -0.712 18.389 19.000 0.168 0.000 0.818 92 A HN 0.341 nan 8.150 nan 0.000 0.443 93 A N -0.629 122.245 122.820 0.091 0.000 1.908 93 A HA -0.237 4.088 4.320 0.008 0.000 0.218 93 A C 2.120 179.656 177.584 -0.079 0.000 1.181 93 A CA 1.720 53.786 52.037 0.049 0.000 0.627 93 A CB -0.597 18.543 19.000 0.232 0.000 0.818 93 A HN 0.664 nan 8.150 nan 0.000 0.445 94 Q N -1.116 118.600 119.800 -0.141 0.000 2.124 94 Q HA -0.245 4.100 4.340 0.008 0.000 0.202 94 Q C 2.319 178.235 176.000 -0.141 0.000 0.977 94 Q CA 1.625 57.329 55.803 -0.165 0.000 0.850 94 Q CB -0.176 28.428 28.738 -0.224 0.000 0.901 94 Q HN 0.868 nan 8.270 nan 0.000 0.429 95 Q N 0.356 120.071 119.800 -0.141 0.000 2.084 95 Q HA -0.153 4.192 4.340 0.008 0.000 0.202 95 Q C 2.037 177.931 176.000 -0.178 0.000 0.978 95 Q CA 1.302 57.010 55.803 -0.159 0.000 0.844 95 Q CB 0.158 28.810 28.738 -0.144 0.000 0.898 95 Q HN 0.214 nan 8.270 nan 0.000 0.426 96 V N 0.914 120.726 119.914 -0.170 0.000 2.343 96 V HA -0.264 3.862 4.120 0.008 0.000 0.247 96 V C 2.367 178.401 176.094 -0.100 0.000 1.051 96 V CA 1.760 63.980 62.300 -0.134 0.000 1.036 96 V CB -1.062 30.588 31.823 -0.288 0.000 0.654 96 V HN 0.530 nan 8.190 nan 0.000 0.451 97 A N -0.246 122.512 122.820 -0.103 0.000 1.902 97 A HA -0.218 4.107 4.320 0.008 0.000 0.217 97 A C 2.389 179.915 177.584 -0.096 0.000 1.181 97 A CA 2.607 54.596 52.037 -0.080 0.000 0.623 97 A CB -0.830 18.128 19.000 -0.070 0.000 0.818 97 A HN 0.526 nan 8.150 nan 0.000 0.443 98 T N -0.159 114.317 114.554 -0.130 0.000 2.852 98 T HA 0.103 4.458 4.350 0.008 0.000 0.256 98 T C 1.742 176.328 174.700 -0.189 0.000 1.038 98 T CA 1.243 63.261 62.100 -0.137 0.000 1.141 98 T CB -0.205 68.584 68.868 -0.132 0.000 0.869 98 T HN 0.323 nan 8.240 nan 0.000 0.439 99 L N -0.237 120.797 121.223 -0.315 0.000 2.354 99 L HA 0.144 4.489 4.340 0.008 0.000 0.212 99 L C 1.574 178.109 176.870 -0.559 0.000 1.091 99 L CA 0.855 55.397 54.840 -0.496 0.000 0.828 99 L CB -0.108 41.483 42.059 -0.780 0.000 0.973 99 L HN 0.323 nan 8.230 nan 0.000 0.461 100 H N -0.474 118.523 119.070 -0.122 0.000 2.567 100 H HA 0.282 4.843 4.556 0.009 0.000 0.267 100 H C 1.246 176.521 175.328 -0.089 0.000 1.148 100 H CA 0.449 56.426 56.048 -0.119 0.000 1.031 100 H CB 0.754 30.410 29.762 -0.178 0.000 1.691 100 H HN 0.282 nan 8.280 nan 0.000 0.588 101 G N 0.966 109.759 108.800 -0.012 0.000 2.168 101 G HA2 -0.301 3.664 3.960 0.008 0.000 0.257 101 G HA3 -0.301 3.664 3.960 0.008 0.000 0.257 101 G C 1.350 176.246 174.900 -0.005 0.000 0.997 101 G CA 0.757 45.851 45.100 -0.010 0.000 0.708 101 G HN 0.909 nan 8.290 nan 0.000 0.520 102 G N -1.067 107.725 108.800 -0.013 0.000 2.184 102 G HA2 -0.284 3.682 3.960 0.008 0.000 0.264 102 G HA3 -0.284 3.682 3.960 0.008 0.000 0.264 102 G C 0.266 175.165 174.900 -0.002 0.000 0.975 102 G CA 1.436 46.525 45.100 -0.018 0.000 0.642 102 G HN 1.391 nan 8.290 nan 0.000 0.536 103 K N 0.140 120.550 120.400 0.016 0.000 2.293 103 K HA 0.577 4.902 4.320 0.008 0.000 0.267 103 K C -0.160 176.452 176.600 0.021 0.000 1.010 103 K CA -1.165 55.145 56.287 0.037 0.000 0.875 103 K CB 0.299 32.819 32.500 0.035 0.000 1.106 103 K HN 0.003 nan 8.250 nan 0.000 0.450 104 F N 7.136 127.046 119.950 -0.067 0.000 2.602 104 F HA 0.053 4.585 4.527 0.008 0.000 0.385 104 F C -1.651 174.049 175.800 -0.165 0.000 1.063 104 F CA -1.151 56.775 58.000 -0.123 0.000 1.233 104 F CB 0.455 39.421 39.000 -0.057 0.000 1.067 104 F HN 0.507 nan 8.300 nan 0.000 0.564 105 P HA 0.005 nan 4.420 nan 0.000 0.269 105 P C -0.794 176.451 177.300 -0.091 0.000 1.209 105 P CA 0.119 62.972 63.100 -0.411 0.000 0.776 105 P CB 0.718 31.903 31.700 -0.858 0.000 0.876 106 E N -0.207 119.960 120.200 -0.056 0.000 2.538 106 E HA 0.082 4.437 4.350 0.008 0.000 0.207 106 E C 0.088 176.716 176.600 0.047 0.000 1.002 106 E CA 0.061 56.485 56.400 0.041 0.000 0.952 106 E CB 0.496 30.230 29.700 0.058 0.000 1.031 106 E HN 0.549 nan 8.360 nan 0.000 0.476 107 T N -2.507 112.041 114.554 -0.011 0.000 2.855 107 T HA 0.261 4.616 4.350 0.008 0.000 0.281 107 T C 0.493 175.193 174.700 -0.000 0.000 1.007 107 T CA -0.806 61.318 62.100 0.041 0.000 1.009 107 T CB 1.491 70.372 68.868 0.021 0.000 0.983 107 T HN -0.068 nan 8.240 nan 0.000 0.455 108 F N 1.957 121.844 119.950 -0.105 0.000 2.069 108 F HA -0.052 4.480 4.527 0.008 0.000 0.298 108 F C 2.148 177.832 175.800 -0.193 0.000 1.113 108 F CA 1.795 59.631 58.000 -0.273 0.000 1.214 108 F CB -0.267 38.450 39.000 -0.472 0.000 0.978 108 F HN 0.715 nan 8.300 nan 0.000 0.474 109 E N 0.211 120.476 120.200 0.107 0.000 2.085 109 E HA -0.227 4.128 4.350 0.008 0.000 0.194 109 E C 1.941 178.488 176.600 -0.088 0.000 0.994 109 E CA 1.781 58.204 56.400 0.038 0.000 0.801 109 E CB -0.333 29.404 29.700 0.061 0.000 0.743 109 E HN 0.426 nan 8.360 nan 0.000 0.453 110 E N -0.152 119.977 120.200 -0.118 0.000 2.107 110 E HA -0.081 4.274 4.350 0.008 0.000 0.191 110 E C 2.047 178.486 176.600 -0.268 0.000 0.982 110 E CA 0.589 56.890 56.400 -0.164 0.000 0.809 110 E CB -0.139 29.416 29.700 -0.242 0.000 0.756 110 E HN 0.074 nan 8.360 nan 0.000 0.459 111 V N 0.802 120.520 119.914 -0.326 0.000 2.307 111 V HA -0.193 3.932 4.120 0.008 0.000 0.245 111 V C 2.142 178.041 176.094 -0.325 0.000 1.045 111 V CA 1.766 63.856 62.300 -0.349 0.000 1.024 111 V CB -0.747 30.895 31.823 -0.303 0.000 0.651 111 V HN 0.330 nan 8.190 nan 0.000 0.449 112 A N -0.225 122.349 122.820 -0.411 0.000 2.121 112 A HA 0.128 4.453 4.320 0.008 0.000 0.218 112 A C 2.187 179.673 177.584 -0.163 0.000 1.154 112 A CA 1.390 53.230 52.037 -0.329 0.000 0.679 112 A CB -0.448 18.322 19.000 -0.384 0.000 0.795 112 A HN 0.552 nan 8.150 nan 0.000 0.458 113 A N -0.660 122.074 122.820 -0.142 0.000 2.208 113 A HA 0.402 4.727 4.320 0.008 0.000 0.209 113 A C 0.831 178.364 177.584 -0.085 0.000 1.161 113 A CA -0.135 51.850 52.037 -0.087 0.000 0.782 113 A CB -0.326 18.635 19.000 -0.065 0.000 0.816 113 A HN 0.432 nan 8.150 nan 0.000 0.477 114 L N 1.180 122.333 121.223 -0.116 0.000 2.397 114 L HA 0.233 4.579 4.340 0.008 0.000 0.271 114 L C -2.218 174.639 176.870 -0.021 0.000 1.148 114 L CA -2.002 52.779 54.840 -0.099 0.000 0.825 114 L CB 0.439 42.391 42.059 -0.180 0.000 1.117 114 L HN 0.033 nan 8.230 nan 0.000 0.456 115 P HA 0.033 nan 4.420 nan 0.000 0.265 115 P C 0.756 178.113 177.300 0.094 0.000 1.193 115 P CA 0.562 63.684 63.100 0.037 0.000 0.765 115 P CB 0.735 32.456 31.700 0.035 0.000 0.823 116 G N 1.154 109.998 108.800 0.073 0.000 2.179 116 G HA2 -0.199 3.766 3.960 0.008 0.000 0.260 116 G HA3 -0.199 3.766 3.960 0.008 0.000 0.260 116 G C -0.125 174.842 174.900 0.111 0.000 0.977 116 G CA -0.016 45.138 45.100 0.089 0.000 0.641 116 G HN 0.542 nan 8.290 nan 0.000 0.533 117 V N 1.246 121.220 119.914 0.100 0.000 2.350 117 V HA 0.747 4.872 4.120 0.008 0.000 0.285 117 V C 1.023 177.129 176.094 0.019 0.000 1.014 117 V CA -0.086 62.265 62.300 0.086 0.000 0.831 117 V CB 1.037 32.911 31.823 0.085 0.000 1.000 117 V HN 0.666 nan 8.190 nan 0.000 0.433 118 G N 3.143 111.964 108.800 0.034 0.000 2.531 118 G HA2 0.351 4.316 3.960 0.008 0.000 0.281 118 G HA3 0.351 4.316 3.960 0.008 0.000 0.281 118 G C 0.708 175.626 174.900 0.030 0.000 1.382 118 G CA -0.444 44.678 45.100 0.037 0.000 1.045 118 G HN 0.637 nan 8.290 nan 0.000 0.533 119 R N -1.026 119.531 120.500 0.096 0.000 2.081 119 R HA -0.100 4.245 4.340 0.008 0.000 0.235 119 R C 2.597 179.063 176.300 0.278 0.000 1.131 119 R CA 2.082 58.274 56.100 0.153 0.000 0.960 119 R CB -0.554 29.771 30.300 0.042 0.000 0.856 119 R HN 0.460 nan 8.270 nan 0.000 0.436 120 S N -0.771 115.177 115.700 0.412 0.000 2.355 120 S HA -0.101 4.374 4.470 0.008 0.000 0.222 120 S C 1.727 176.460 174.600 0.221 0.000 1.031 120 S CA 1.817 60.281 58.200 0.440 0.000 0.993 120 S CB -0.246 63.146 63.200 0.320 0.000 0.859 120 S HN 0.517 nan 8.310 nan 0.000 0.453 121 T N 2.043 116.675 114.554 0.130 0.000 2.788 121 T HA 0.017 4.372 4.350 0.008 0.000 0.268 121 T C 2.034 176.761 174.700 0.044 0.000 1.044 121 T CA 1.249 63.401 62.100 0.086 0.000 1.139 121 T CB -0.632 68.287 68.868 0.085 0.000 0.867 121 T HN 0.501 nan 8.240 nan 0.000 0.454 122 A N 1.445 124.215 122.820 -0.083 0.000 1.902 122 A HA 0.095 4.420 4.320 0.008 0.000 0.217 122 A C 2.642 180.095 177.584 -0.218 0.000 1.181 122 A CA 1.869 53.714 52.037 -0.321 0.000 0.623 122 A CB -1.372 17.067 19.000 -0.935 0.000 0.818 122 A HN 0.510 nan 8.150 nan 0.000 0.443 123 G N -0.613 108.205 108.800 0.029 0.000 2.422 123 G HA2 0.013 3.978 3.960 0.008 0.000 0.218 123 G HA3 0.013 3.978 3.960 0.008 0.000 0.218 123 G C 1.729 176.795 174.900 0.276 0.000 1.146 123 G CA 1.459 46.735 45.100 0.294 0.000 0.769 123 G HN 0.792 nan 8.290 nan 0.000 0.547 124 A N 0.847 123.786 122.820 0.198 0.000 1.877 124 A HA 0.028 4.353 4.320 0.008 0.000 0.216 124 A C 2.398 180.067 177.584 0.142 0.000 1.186 124 A CA 1.338 53.473 52.037 0.163 0.000 0.620 124 A CB -0.393 18.672 19.000 0.110 0.000 0.822 124 A HN 0.365 nan 8.150 nan 0.000 0.443 125 I N -0.356 120.282 120.570 0.113 0.000 2.127 125 I HA -0.291 3.884 4.170 0.008 0.000 0.241 125 I C 2.373 178.566 176.117 0.127 0.000 1.075 125 I CA 1.453 62.812 61.300 0.099 0.000 1.334 125 I CB -0.303 37.754 38.000 0.095 0.000 1.040 125 I HN 0.290 nan 8.210 nan 0.000 0.405 126 L N -0.057 121.265 121.223 0.166 0.000 2.179 126 L HA -0.108 4.238 4.340 0.008 0.000 0.208 126 L C 2.776 179.813 176.870 0.278 0.000 1.096 126 L CA 1.215 56.196 54.840 0.236 0.000 0.779 126 L CB -0.609 41.641 42.059 0.318 0.000 0.922 126 L HN 0.347 nan 8.230 nan 0.000 0.443 127 S N 0.438 116.331 115.700 0.321 0.000 2.355 127 S HA -0.128 4.347 4.470 0.008 0.000 0.222 127 S C 1.945 176.657 174.600 0.188 0.000 1.031 127 S CA 0.846 59.205 58.200 0.266 0.000 0.993 127 S CB -0.705 62.671 63.200 0.294 0.000 0.859 127 S HN 0.333 nan 8.310 nan 0.000 0.453 128 L N 2.155 123.477 121.223 0.166 0.000 2.109 128 L HA -0.019 4.326 4.340 0.008 0.000 0.207 128 L C 3.109 180.055 176.870 0.127 0.000 1.086 128 L CA 1.360 56.281 54.840 0.135 0.000 0.760 128 L CB -0.747 41.388 42.059 0.126 0.000 0.910 128 L HN 0.581 nan 8.230 nan 0.000 0.437 129 S N -0.722 115.053 115.700 0.125 0.000 2.425 129 S HA 0.042 4.518 4.470 0.008 0.000 0.225 129 S C 1.591 176.256 174.600 0.109 0.000 1.024 129 S CA 0.433 58.700 58.200 0.111 0.000 0.951 129 S CB -0.012 63.244 63.200 0.094 0.000 0.796 129 S HN 0.392 nan 8.310 nan 0.000 0.498 130 L N 0.081 121.375 121.223 0.119 0.000 3.086 130 L HA 0.441 4.786 4.340 0.008 0.000 0.274 130 L C 1.390 178.319 176.870 0.099 0.000 1.184 130 L CA 0.193 55.096 54.840 0.104 0.000 1.002 130 L CB 0.483 42.604 42.059 0.105 0.000 1.383 130 L HN 0.494 nan 8.230 nan 0.000 0.582 131 G N 1.296 110.168 108.800 0.120 0.000 2.160 131 G HA2 -0.286 3.679 3.960 0.008 0.000 0.251 131 G HA3 -0.286 3.679 3.960 0.008 0.000 0.251 131 G C 0.255 175.225 174.900 0.117 0.000 1.008 131 G CA 0.221 45.399 45.100 0.131 0.000 0.724 131 G HN 0.320 nan 8.290 nan 0.000 0.514 132 K N -0.293 120.153 120.400 0.077 0.000 2.295 132 K HA 0.268 4.593 4.320 0.008 0.000 0.270 132 K C 0.309 176.842 176.600 -0.112 0.000 1.011 132 K CA -0.416 55.802 56.287 -0.115 0.000 0.953 132 K CB 0.335 32.874 32.500 0.066 0.000 0.956 132 K HN 0.570 nan 8.250 nan 0.000 0.477 133 H N 2.351 121.153 119.070 -0.446 0.000 2.768 133 H HA 0.105 4.667 4.556 0.010 0.000 0.228 133 H C -0.918 174.102 175.328 -0.514 0.000 1.812 133 H CA -0.598 55.223 56.048 -0.378 0.000 1.273 133 H CB -0.439 29.135 29.762 -0.314 0.000 1.631 133 H HN 0.200 nan 8.280 nan 0.000 0.526 134 F N 2.273 122.337 119.950 0.190 0.000 2.480 134 F HA 0.337 4.870 4.527 0.009 0.000 0.329 134 F C -2.047 173.880 175.800 0.212 0.000 1.091 134 F CA -3.123 54.978 58.000 0.168 0.000 0.972 134 F CB 1.438 40.583 39.000 0.242 0.000 1.150 134 F HN 0.163 nan 8.300 nan 0.000 0.467 135 P HA 0.517 nan 4.420 nan 0.000 0.280 135 P C -0.906 176.701 177.300 0.512 0.000 1.272 135 P CA -0.312 63.032 63.100 0.406 0.000 0.819 135 P CB 1.962 33.894 31.700 0.386 0.000 1.122 136 I N -2.540 118.248 120.570 0.364 0.000 3.067 136 I HA 0.724 4.899 4.170 0.008 0.000 0.312 136 I C -0.946 175.115 176.117 -0.092 0.000 1.073 136 I CA -1.433 60.017 61.300 0.250 0.000 1.016 136 I CB 2.223 40.327 38.000 0.173 0.000 1.227 136 I HN 0.110 nan 8.210 nan 0.000 0.456 137 L N 3.592 124.647 121.223 -0.280 0.000 2.367 137 L HA 0.330 4.675 4.340 0.008 0.000 0.263 137 L C -0.672 176.013 176.870 -0.309 0.000 1.473 137 L CA 0.044 54.546 54.840 -0.564 0.000 0.807 137 L CB 0.212 41.373 42.059 -1.495 0.000 0.968 137 L HN 0.935 nan 8.230 nan 0.000 0.520 138 N N -0.878 117.729 118.700 -0.153 0.000 2.495 138 N HA 0.431 5.176 4.740 0.008 0.000 0.294 138 N C 1.073 176.520 175.510 -0.104 0.000 1.276 138 N CA -0.336 52.655 53.050 -0.098 0.000 0.973 138 N CB 0.666 39.120 38.487 -0.055 0.000 1.143 138 N HN 0.171 nan 8.380 nan 0.000 0.589 139 G N -0.253 108.503 108.800 -0.073 0.000 2.440 139 G HA2 -0.301 3.664 3.960 0.008 0.000 0.218 139 G HA3 -0.301 3.664 3.960 0.008 0.000 0.218 139 G C 1.148 176.020 174.900 -0.047 0.000 1.154 139 G CA 0.764 45.830 45.100 -0.057 0.000 0.767 139 G HN 0.740 nan 8.290 nan 0.000 0.552 140 N N -0.117 118.555 118.700 -0.047 0.000 2.084 140 N HA -0.111 4.634 4.740 0.008 0.000 0.190 140 N C 2.234 177.716 175.510 -0.047 0.000 1.030 140 N CA 1.124 54.149 53.050 -0.042 0.000 0.849 140 N CB -0.112 38.351 38.487 -0.040 0.000 1.012 140 N HN 0.183 nan 8.380 nan 0.000 0.423 141 V N 1.685 121.562 119.914 -0.063 0.000 2.343 141 V HA -0.222 3.903 4.120 0.008 0.000 0.247 141 V C 2.038 178.093 176.094 -0.066 0.000 1.051 141 V CA 1.571 63.832 62.300 -0.066 0.000 1.036 141 V CB -0.441 31.329 31.823 -0.087 0.000 0.654 141 V HN 0.268 nan 8.190 nan 0.000 0.451 142 K N -0.109 120.233 120.400 -0.096 0.000 2.074 142 K HA -0.252 4.073 4.320 0.008 0.000 0.209 142 K C 2.407 179.000 176.600 -0.013 0.000 1.048 142 K CA 1.935 58.171 56.287 -0.086 0.000 0.926 142 K CB -0.263 32.177 32.500 -0.100 0.000 0.713 142 K HN 0.318 nan 8.250 nan 0.000 0.444 143 R N 0.786 121.289 120.500 0.005 0.000 2.075 143 R HA -0.102 4.243 4.340 0.008 0.000 0.232 143 R C 2.135 178.465 176.300 0.051 0.000 1.126 143 R CA 1.049 57.177 56.100 0.047 0.000 0.963 143 R CB -0.127 30.196 30.300 0.038 0.000 0.858 143 R HN -0.030 nan 8.270 nan 0.000 0.435 144 V N 1.398 121.325 119.914 0.021 0.000 2.255 144 V HA -0.278 3.847 4.120 0.008 0.000 0.247 144 V C 2.349 178.496 176.094 0.088 0.000 1.051 144 V CA 1.877 64.194 62.300 0.028 0.000 1.018 144 V CB -0.436 31.390 31.823 0.004 0.000 0.641 144 V HN 0.346 nan 8.190 nan 0.000 0.445 145 L N -0.034 121.256 121.223 0.111 0.000 2.093 145 L HA -0.114 4.231 4.340 0.008 0.000 0.208 145 L C 2.703 179.668 176.870 0.158 0.000 1.085 145 L CA 1.443 56.398 54.840 0.191 0.000 0.755 145 L CB -0.794 41.327 42.059 0.103 0.000 0.904 145 L HN 0.358 nan 8.230 nan 0.000 0.435 146 A N 0.161 123.031 122.820 0.084 0.000 1.930 146 A HA -0.182 4.143 4.320 0.008 0.000 0.217 146 A C 2.392 179.956 177.584 -0.034 0.000 1.175 146 A CA 1.368 53.443 52.037 0.062 0.000 0.627 146 A CB -0.375 18.698 19.000 0.120 0.000 0.815 146 A HN 0.316 nan 8.150 nan 0.000 0.443 147 R N -1.493 119.026 120.500 0.032 0.000 2.062 147 R HA -0.097 4.248 4.340 0.008 0.000 0.229 147 R C 2.342 178.556 176.300 -0.143 0.000 1.128 147 R CA 1.333 57.432 56.100 -0.002 0.000 0.960 147 R CB -0.899 29.482 30.300 0.135 0.000 0.855 147 R HN 0.593 nan 8.270 nan 0.000 0.432 148 C N -0.020 119.218 119.300 -0.104 0.000 2.413 148 C HA -0.135 4.330 4.460 0.008 0.000 0.276 148 C C 1.665 176.396 174.990 -0.432 0.000 1.248 148 C CA 0.759 59.620 59.018 -0.262 0.000 1.742 148 C CB -0.595 26.991 27.740 -0.257 0.000 2.017 148 C HN 0.469 nan 8.230 nan 0.000 0.481 149 Y N 0.155 120.387 120.300 -0.113 0.000 2.555 149 Y HA 0.473 5.030 4.550 0.011 0.000 0.259 149 Y C 1.298 177.048 175.900 -0.250 0.000 1.179 149 Y CA 0.529 58.549 58.100 -0.133 0.000 1.230 149 Y CB -0.600 37.809 38.460 -0.086 0.000 1.146 149 Y HN 0.288 nan 8.280 nan 0.000 0.526 150 A N -0.031 122.524 122.820 -0.442 0.000 2.610 150 A HA -0.189 4.136 4.320 0.008 0.000 0.299 150 A C -0.180 177.192 177.584 -0.354 0.000 1.487 150 A CA 0.574 52.071 52.037 -0.900 0.000 0.743 150 A CB -2.284 16.447 19.000 -0.449 0.000 1.070 150 A HN 0.110 nan 8.150 nan 0.000 0.439 151 V N 1.639 121.444 119.914 -0.181 0.000 2.338 151 V HA 0.152 4.277 4.120 0.008 0.000 0.255 151 V C 1.615 177.876 176.094 0.279 0.000 1.082 151 V CA 0.728 63.070 62.300 0.069 0.000 0.951 151 V CB 0.542 32.398 31.823 0.054 0.000 1.102 151 V HN 0.707 nan 8.190 nan 0.000 0.489 152 S N 3.188 119.084 115.700 0.326 0.000 2.423 152 S HA -0.017 4.458 4.470 0.008 0.000 0.231 152 S C 1.397 176.115 174.600 0.198 0.000 1.014 152 S CA 0.803 59.195 58.200 0.319 0.000 0.965 152 S CB 0.002 63.338 63.200 0.227 0.000 0.785 152 S HN 0.876 nan 8.310 nan 0.000 0.495 153 G N 0.087 108.990 108.800 0.172 0.000 2.599 153 G HA2 0.288 4.253 3.960 0.008 0.000 0.264 153 G HA3 0.288 4.253 3.960 0.008 0.000 0.264 153 G C -0.979 174.056 174.900 0.224 0.000 1.200 153 G CA -0.724 44.478 45.100 0.169 0.000 0.896 153 G HN 0.389 nan 8.290 nan 0.000 0.536 154 W N 1.845 123.168 121.300 0.038 0.000 2.345 154 W HA 0.482 5.146 4.660 0.008 0.000 0.308 154 W C -1.943 174.595 176.519 0.032 0.000 1.273 154 W CA -2.690 54.674 57.345 0.032 0.000 1.243 154 W CB 1.277 30.751 29.460 0.024 0.000 1.260 154 W HN 0.319 nan 8.180 nan 0.000 0.509 155 P HA -0.047 nan 4.420 nan 0.000 0.231 155 P C 1.538 178.380 177.300 -0.763 0.000 1.158 155 P CA 1.471 64.335 63.100 -0.395 0.000 0.763 155 P CB 0.128 31.687 31.700 -0.235 0.000 0.805 156 G N -0.373 107.349 108.800 -1.796 0.000 2.598 156 G HA2 -0.133 3.832 3.960 0.008 0.000 0.215 156 G HA3 -0.133 3.832 3.960 0.008 0.000 0.215 156 G C 0.497 174.820 174.900 -0.961 0.000 1.131 156 G CA 0.106 44.037 45.100 -1.949 0.000 0.785 156 G HN 0.286 nan 8.290 nan 0.000 0.539 157 K N 0.277 120.365 120.400 -0.519 0.000 2.258 157 K HA 0.255 4.580 4.320 0.008 0.000 0.284 157 K C 0.873 177.409 176.600 -0.106 0.000 1.051 157 K CA -0.536 55.678 56.287 -0.122 0.000 0.923 157 K CB 1.802 34.331 32.500 0.049 0.000 1.046 157 K HN -0.117 nan 8.250 nan 0.000 0.474 158 K N 2.678 123.047 120.400 -0.052 0.000 2.063 158 K HA -0.210 4.115 4.320 0.008 0.000 0.208 158 K C 0.936 177.536 176.600 0.001 0.000 1.048 158 K CA 1.847 58.120 56.287 -0.023 0.000 0.928 158 K CB 0.133 32.631 32.500 -0.003 0.000 0.713 158 K HN 0.501 nan 8.250 nan 0.000 0.442 159 E N -0.443 119.761 120.200 0.007 0.000 2.110 159 E HA -0.120 4.235 4.350 0.008 0.000 0.193 159 E C 1.945 178.554 176.600 0.015 0.000 0.988 159 E CA 1.289 57.698 56.400 0.016 0.000 0.804 159 E CB -0.234 29.479 29.700 0.023 0.000 0.745 159 E HN 0.098 nan 8.360 nan 0.000 0.458 160 V N 0.813 120.727 119.914 0.001 0.000 2.379 160 V HA -0.205 3.920 4.120 0.008 0.000 0.245 160 V C 2.345 178.425 176.094 -0.023 0.000 1.044 160 V CA 1.820 64.117 62.300 -0.005 0.000 1.036 160 V CB -0.431 31.389 31.823 -0.006 0.000 0.664 160 V HN 0.274 nan 8.190 nan 0.000 0.453 161 E N 0.751 120.928 120.200 -0.039 0.000 2.085 161 E HA -0.279 4.076 4.350 0.008 0.000 0.194 161 E C 2.003 178.668 176.600 0.108 0.000 0.994 161 E CA 1.980 58.373 56.400 -0.011 0.000 0.801 161 E CB -0.195 29.511 29.700 0.010 0.000 0.743 161 E HN 0.742 nan 8.360 nan 0.000 0.453 162 N N -0.066 118.703 118.700 0.116 0.000 2.166 162 N HA -0.194 4.551 4.740 0.008 0.000 0.186 162 N C 1.828 177.403 175.510 0.108 0.000 1.019 162 N CA 1.099 54.240 53.050 0.151 0.000 0.856 162 N CB -0.067 38.465 38.487 0.075 0.000 0.993 162 N HN -0.019 nan 8.380 nan 0.000 0.426 163 K N 1.651 122.076 120.400 0.042 0.000 2.057 163 K HA -0.058 4.267 4.320 0.008 0.000 0.207 163 K C 1.690 178.276 176.600 -0.024 0.000 1.049 163 K CA 1.118 57.405 56.287 0.000 0.000 0.931 163 K CB -0.339 32.155 32.500 -0.011 0.000 0.714 163 K HN 0.126 nan 8.250 nan 0.000 0.440 164 L N -1.121 120.078 121.223 -0.041 0.000 2.046 164 L HA -0.130 4.215 4.340 0.008 0.000 0.208 164 L C 2.229 179.033 176.870 -0.110 0.000 1.077 164 L CA 1.381 56.153 54.840 -0.112 0.000 0.747 164 L CB -0.457 41.498 42.059 -0.174 0.000 0.896 164 L HN 0.307 nan 8.230 nan 0.000 0.432 165 W N -0.568 120.705 121.300 -0.045 0.000 2.363 165 W HA -0.234 4.432 4.660 0.009 0.000 0.296 165 W C 3.082 179.565 176.519 -0.059 0.000 1.212 165 W CA 1.376 58.699 57.345 -0.036 0.000 1.260 165 W CB -0.260 29.184 29.460 -0.026 0.000 1.131 165 W HN 0.060 nan 8.180 nan 0.000 0.530 166 S N 0.291 116.082 115.700 0.152 0.000 2.368 166 S HA -0.170 4.305 4.470 0.008 0.000 0.224 166 S C 1.801 176.363 174.600 -0.062 0.000 1.029 166 S CA 1.354 59.574 58.200 0.033 0.000 0.988 166 S CB -0.433 62.762 63.200 -0.009 0.000 0.838 166 S HN 0.194 nan 8.310 nan 0.000 0.462 167 L N 0.747 121.887 121.223 -0.137 0.000 2.046 167 L HA -0.064 4.281 4.340 0.008 0.000 0.208 167 L C 2.870 179.614 176.870 -0.210 0.000 1.077 167 L CA 1.476 56.142 54.840 -0.290 0.000 0.747 167 L CB -0.723 41.095 42.059 -0.401 0.000 0.896 167 L HN 0.348 nan 8.230 nan 0.000 0.432 168 S N -0.401 115.246 115.700 -0.089 0.000 2.356 168 S HA -0.272 4.203 4.470 0.008 0.000 0.223 168 S C 1.972 176.594 174.600 0.037 0.000 1.032 168 S CA 1.803 60.001 58.200 -0.004 0.000 1.005 168 S CB -0.150 63.067 63.200 0.028 0.000 0.867 168 S HN 0.457 nan 8.310 nan 0.000 0.449 169 E N 0.221 120.465 120.200 0.074 0.000 2.058 169 E HA -0.239 4.116 4.350 0.008 0.000 0.194 169 E C 2.228 178.793 176.600 -0.058 0.000 0.997 169 E CA 1.497 57.922 56.400 0.041 0.000 0.801 169 E CB -0.214 29.515 29.700 0.049 0.000 0.746 169 E HN 0.647 nan 8.360 nan 0.000 0.450 170 Q N -0.219 119.518 119.800 -0.105 0.000 2.096 170 Q HA -0.165 4.180 4.340 0.008 0.000 0.204 170 Q C 2.379 178.267 176.000 -0.188 0.000 0.982 170 Q CA 2.048 57.762 55.803 -0.148 0.000 0.850 170 Q CB -0.038 28.588 28.738 -0.188 0.000 0.901 170 Q HN 0.426 nan 8.270 nan 0.000 0.422 171 V N -3.072 116.695 119.914 -0.246 0.000 3.235 171 V HA 0.073 4.199 4.120 0.008 0.000 0.259 171 V C 0.824 176.641 176.094 -0.463 0.000 1.133 171 V CA 0.233 62.343 62.300 -0.317 0.000 1.128 171 V CB 0.037 31.521 31.823 -0.565 0.000 0.757 171 V HN -0.005 nan 8.190 nan 0.000 0.469 172 T N 5.376 119.713 114.554 -0.362 0.000 2.779 172 T HA 0.387 4.743 4.350 0.008 0.000 0.296 172 T C -1.979 172.470 174.700 -0.417 0.000 0.938 172 T CA -0.333 61.467 62.100 -0.500 0.000 1.119 172 T CB 1.109 69.941 68.868 -0.061 0.000 0.891 172 T HN 0.532 nan 8.240 nan 0.000 0.526 173 P HA 0.417 nan 4.420 nan 0.000 0.278 173 P C 0.329 177.480 177.300 -0.249 0.000 1.266 173 P CA -0.589 62.328 63.100 -0.306 0.000 0.807 173 P CB 1.086 32.625 31.700 -0.269 0.000 1.094 174 A N 1.060 123.688 122.820 -0.320 0.000 1.861 174 A HA 0.081 4.406 4.320 0.008 0.000 0.212 174 A C 0.958 178.341 177.584 -0.335 0.000 1.199 174 A CA 0.781 52.476 52.037 -0.571 0.000 0.613 174 A CB -0.985 17.409 19.000 -1.010 0.000 0.846 174 A HN 0.392 nan 8.150 nan 0.000 0.446 175 V N 0.859 120.640 119.914 -0.222 0.000 2.493 175 V HA 0.408 4.533 4.120 0.008 0.000 0.292 175 V C 1.493 177.569 176.094 -0.031 0.000 1.016 175 V CA 1.125 63.371 62.300 -0.089 0.000 1.097 175 V CB -0.255 31.530 31.823 -0.064 0.000 0.947 175 V HN 1.233 nan 8.190 nan 0.000 0.479 176 G N 3.670 112.485 108.800 0.025 0.000 2.143 176 G HA2 -0.238 3.727 3.960 0.008 0.000 0.248 176 G HA3 -0.238 3.727 3.960 0.008 0.000 0.248 176 G C 0.694 175.652 174.900 0.098 0.000 0.991 176 G CA 0.403 45.545 45.100 0.070 0.000 0.689 176 G HN 0.891 nan 8.290 nan 0.000 0.522 177 V N 1.198 121.164 119.914 0.087 0.000 2.392 177 V HA -0.188 3.937 4.120 0.008 0.000 0.249 177 V C 2.917 179.113 176.094 0.170 0.000 1.059 177 V CA 3.090 65.475 62.300 0.142 0.000 1.051 177 V CB -0.003 31.900 31.823 0.134 0.000 0.658 177 V HN 0.754 nan 8.190 nan 0.000 0.455 178 E N 0.583 120.860 120.200 0.127 0.000 2.110 178 E HA -0.288 4.067 4.350 0.008 0.000 0.193 178 E C 2.166 178.770 176.600 0.005 0.000 0.988 178 E CA 1.698 58.155 56.400 0.096 0.000 0.804 178 E CB -0.628 29.132 29.700 0.100 0.000 0.745 178 E HN 0.639 nan 8.360 nan 0.000 0.458 179 R N -0.575 119.909 120.500 -0.027 0.000 2.073 179 R HA 0.028 4.373 4.340 0.008 0.000 0.229 179 R C 2.449 178.537 176.300 -0.354 0.000 1.120 179 R CA 1.295 57.220 56.100 -0.291 0.000 0.967 179 R CB -0.533 29.736 30.300 -0.052 0.000 0.862 179 R HN 0.187 nan 8.270 nan 0.000 0.436 180 F N 2.367 122.231 119.950 -0.144 0.000 2.102 180 F HA -0.190 4.340 4.527 0.005 0.000 0.298 180 F C 1.731 177.509 175.800 -0.037 0.000 1.105 180 F CA 1.553 59.524 58.000 -0.048 0.000 1.239 180 F CB -0.139 38.882 39.000 0.035 0.000 0.991 180 F HN -0.065 nan 8.300 nan 0.000 0.474 181 N N 0.301 119.045 118.700 0.073 0.000 2.188 181 N HA -0.183 4.562 4.740 0.008 0.000 0.184 181 N C 1.782 177.240 175.510 -0.086 0.000 1.018 181 N CA 1.260 54.315 53.050 0.009 0.000 0.858 181 N CB -0.649 37.932 38.487 0.156 0.000 0.989 181 N HN 0.373 nan 8.380 nan 0.000 0.426 182 Q N 0.936 120.664 119.800 -0.120 0.000 2.084 182 Q HA 0.056 4.401 4.340 0.008 0.000 0.202 182 Q C 1.833 177.787 176.000 -0.076 0.000 0.978 182 Q CA 1.821 57.572 55.803 -0.086 0.000 0.844 182 Q CB -0.538 28.141 28.738 -0.098 0.000 0.898 182 Q HN 0.336 nan 8.270 nan 0.000 0.426 183 A N 0.008 122.677 122.820 -0.251 0.000 1.908 183 A HA -0.187 4.139 4.320 0.008 0.000 0.218 183 A C 2.019 179.578 177.584 -0.042 0.000 1.181 183 A CA 1.835 53.912 52.037 0.068 0.000 0.627 183 A CB -0.549 18.480 19.000 0.050 0.000 0.818 183 A HN 0.438 nan 8.150 nan 0.000 0.445 184 M N -0.964 118.468 119.600 -0.280 0.000 2.117 184 M HA -0.086 4.399 4.480 0.008 0.000 0.262 184 M C 2.301 178.530 176.300 -0.118 0.000 1.065 184 M CA 1.473 56.616 55.300 -0.262 0.000 1.114 184 M CB -1.168 31.226 32.600 -0.343 0.000 1.361 184 M HN 0.471 nan 8.290 nan 0.000 0.408 185 M N -0.225 119.337 119.600 -0.062 0.000 2.117 185 M HA -0.210 4.275 4.480 0.008 0.000 0.262 185 M C 1.511 177.827 176.300 0.027 0.000 1.065 185 M CA 1.361 56.653 55.300 -0.013 0.000 1.114 185 M CB -0.699 31.909 32.600 0.013 0.000 1.361 185 M HN 0.151 nan 8.290 nan 0.000 0.408 186 D N 0.816 121.274 120.400 0.098 0.000 2.117 186 D HA -0.111 4.534 4.640 0.008 0.000 0.197 186 D C 2.090 178.448 176.300 0.097 0.000 0.987 186 D CA 1.204 55.314 54.000 0.183 0.000 0.829 186 D CB -0.388 40.652 40.800 0.399 0.000 0.961 186 D HN 0.324 nan 8.370 nan 0.000 0.460 187 L N 0.469 121.662 121.223 -0.049 0.000 2.017 187 L HA -0.097 4.248 4.340 0.008 0.000 0.208 187 L C 2.558 179.339 176.870 -0.148 0.000 1.073 187 L CA 1.540 56.234 54.840 -0.243 0.000 0.745 187 L CB -0.738 41.069 42.059 -0.420 0.000 0.894 187 L HN 0.113 nan 8.230 nan 0.000 0.432 188 G N -0.871 107.868 108.800 -0.101 0.000 2.422 188 G HA2 -0.178 3.787 3.960 0.008 0.000 0.218 188 G HA3 -0.178 3.787 3.960 0.008 0.000 0.218 188 G C 1.707 176.577 174.900 -0.050 0.000 1.140 188 G CA 0.742 45.798 45.100 -0.073 0.000 0.775 188 G HN 0.475 nan 8.290 nan 0.000 0.545 189 A N 0.166 122.971 122.820 -0.024 0.000 1.930 189 A HA 0.278 4.603 4.320 0.008 0.000 0.215 189 A C 2.296 179.873 177.584 -0.011 0.000 1.176 189 A CA 1.482 53.514 52.037 -0.009 0.000 0.632 189 A CB -0.109 18.904 19.000 0.021 0.000 0.819 189 A HN 0.388 nan 8.150 nan 0.000 0.445 190 M N -1.760 117.838 119.600 -0.003 0.000 2.393 190 M HA 0.259 4.744 4.480 0.008 0.000 0.270 190 M C 1.052 177.330 176.300 -0.036 0.000 1.127 190 M CA 0.196 55.498 55.300 0.003 0.000 1.104 190 M CB 0.608 33.246 32.600 0.064 0.000 1.523 190 M HN 0.214 nan 8.290 nan 0.000 0.546 191 I N -0.661 119.859 120.570 -0.082 0.000 3.393 191 I HA 0.048 4.223 4.170 0.008 0.000 0.250 191 I C 1.056 177.074 176.117 -0.165 0.000 1.122 191 I CA 0.462 61.680 61.300 -0.136 0.000 1.484 191 I CB -0.402 37.470 38.000 -0.213 0.000 1.468 191 I HN 0.147 nan 8.210 nan 0.000 0.461 192 C N 5.002 124.203 119.300 -0.165 0.000 2.861 192 C HA 0.352 4.817 4.460 0.008 0.000 0.542 192 C C 1.308 176.221 174.990 -0.128 0.000 1.074 192 C CA -0.344 58.582 59.018 -0.154 0.000 1.232 192 C CB -2.327 25.336 27.740 -0.128 0.000 1.433 192 C HN 0.509 nan 8.230 nan 0.000 0.606 193 T N 0.429 114.885 114.554 -0.163 0.000 2.828 193 T HA 0.269 4.624 4.350 0.008 0.000 0.290 193 T C 1.324 175.938 174.700 -0.144 0.000 1.019 193 T CA -0.483 61.535 62.100 -0.136 0.000 1.031 193 T CB 0.832 69.615 68.868 -0.142 0.000 1.001 193 T HN 0.643 nan 8.240 nan 0.000 0.531 194 R N 0.460 120.915 120.500 -0.076 0.000 2.083 194 R HA -0.009 4.336 4.340 0.008 0.000 0.237 194 R C 1.404 177.690 176.300 -0.023 0.000 1.137 194 R CA 1.416 57.512 56.100 -0.007 0.000 0.951 194 R CB -0.330 29.984 30.300 0.024 0.000 0.851 194 R HN 0.702 nan 8.270 nan 0.000 0.434 195 S N 0.270 115.892 115.700 -0.130 0.000 2.501 195 S HA 0.276 4.751 4.470 0.008 0.000 0.301 195 S C -0.738 173.503 174.600 -0.598 0.000 1.096 195 S CA -0.798 57.249 58.200 -0.255 0.000 1.063 195 S CB 1.128 64.309 63.200 -0.031 0.000 1.042 195 S HN 0.231 nan 8.310 nan 0.000 0.494 196 K N 1.976 121.703 120.400 -1.122 0.000 3.689 196 K HA -0.099 4.226 4.320 0.008 0.000 0.276 196 K C -2.393 173.821 176.600 -0.643 0.000 0.932 196 K CA 0.653 56.460 56.287 -0.800 0.000 0.758 196 K CB -1.515 30.816 32.500 -0.282 0.000 1.500 196 K HN 0.601 nan 8.250 nan 0.000 0.448 197 P HA -0.058 nan 4.420 nan 0.000 0.269 197 P C -0.640 176.465 177.300 -0.326 0.000 1.209 197 P CA 0.145 62.959 63.100 -0.476 0.000 0.776 197 P CB 0.629 32.062 31.700 -0.446 0.000 0.876 198 K N 1.686 121.951 120.400 -0.225 0.000 2.502 198 K HA 0.150 4.475 4.320 0.008 0.000 0.244 198 K C 0.849 177.358 176.600 -0.152 0.000 1.249 198 K CA -0.355 55.834 56.287 -0.163 0.000 1.193 198 K CB -0.828 31.594 32.500 -0.130 0.000 1.674 198 K HN 0.419 nan 8.250 nan 0.000 0.302 199 C N 0.360 119.574 119.300 -0.143 0.000 2.422 199 C HA -0.148 4.317 4.460 0.008 0.000 0.279 199 C C 2.712 177.636 174.990 -0.109 0.000 1.305 199 C CA 1.372 60.316 59.018 -0.123 0.000 1.757 199 C CB -0.855 26.838 27.740 -0.079 0.000 1.962 199 C HN 0.737 nan 8.230 nan 0.000 0.499 200 S N 0.679 116.326 115.700 -0.088 0.000 2.474 200 S HA 0.005 4.480 4.470 0.008 0.000 0.235 200 S C 1.317 175.865 174.600 -0.087 0.000 0.997 200 S CA 1.102 59.259 58.200 -0.072 0.000 0.949 200 S CB -0.555 62.614 63.200 -0.051 0.000 0.766 200 S HN 0.682 nan 8.310 nan 0.000 0.517 201 L N 0.628 121.783 121.223 -0.112 0.000 2.628 201 L HA 0.333 4.678 4.340 0.008 0.000 0.229 201 L C 0.744 177.498 176.870 -0.193 0.000 1.137 201 L CA -0.463 54.299 54.840 -0.130 0.000 0.909 201 L CB 0.300 42.292 42.059 -0.112 0.000 1.137 201 L HN 0.425 nan 8.230 nan 0.000 0.470 202 C N 1.488 120.654 119.300 -0.223 0.000 2.319 202 C HA 0.381 4.846 4.460 0.008 0.000 0.335 202 C C -0.796 174.001 174.990 -0.322 0.000 1.274 202 C CA -1.613 57.195 59.018 -0.350 0.000 1.806 202 C CB 1.024 28.590 27.740 -0.291 0.000 2.329 202 C HN 0.122 nan 8.230 nan 0.000 0.524 203 P HA -0.024 nan 4.420 nan 0.000 0.237 203 P C 0.764 177.908 177.300 -0.259 0.000 1.178 203 P CA 1.142 64.090 63.100 -0.254 0.000 0.766 203 P CB 0.086 31.657 31.700 -0.215 0.000 0.876 204 L N 0.092 121.117 121.223 -0.331 0.000 2.607 204 L HA 0.098 4.443 4.340 0.008 0.000 0.228 204 L C 2.694 179.439 176.870 -0.209 0.000 1.123 204 L CA 0.091 54.735 54.840 -0.327 0.000 0.890 204 L CB -0.679 41.129 42.059 -0.420 0.000 1.103 204 L HN 0.006 nan 8.230 nan 0.000 0.468 205 Q N 0.893 120.593 119.800 -0.167 0.000 2.291 205 Q HA -0.191 4.154 4.340 0.008 0.000 0.206 205 Q C 1.268 177.218 176.000 -0.083 0.000 0.976 205 Q CA 1.738 57.472 55.803 -0.114 0.000 0.875 205 Q CB -0.442 28.237 28.738 -0.098 0.000 0.927 205 Q HN 0.561 nan 8.270 nan 0.000 0.450 206 N N 0.486 119.138 118.700 -0.080 0.000 2.467 206 N HA 0.002 4.747 4.740 0.008 0.000 0.184 206 N C 1.216 176.694 175.510 -0.053 0.000 1.106 206 N CA 1.121 54.139 53.050 -0.053 0.000 0.892 206 N CB 0.065 38.529 38.487 -0.038 0.000 0.969 206 N HN 0.350 nan 8.380 nan 0.000 0.454 207 G N -1.053 107.700 108.800 -0.079 0.000 3.342 207 G HA2 0.052 4.017 3.960 0.008 0.000 0.252 207 G HA3 0.052 4.017 3.960 0.008 0.000 0.252 207 G C -0.310 174.520 174.900 -0.117 0.000 1.011 207 G CA -0.195 44.859 45.100 -0.076 0.000 0.869 207 G HN 0.389 nan 8.290 nan 0.000 0.514 208 C N 1.604 120.828 119.300 -0.126 0.000 2.629 208 C HA 0.405 4.870 4.460 0.008 0.000 0.410 208 C C 2.141 177.074 174.990 -0.095 0.000 1.339 208 C CA -0.481 58.452 59.018 -0.142 0.000 1.810 208 C CB -0.963 26.708 27.740 -0.114 0.000 2.549 208 C HN 0.443 nan 8.230 nan 0.000 0.589 209 I N 4.940 125.436 120.570 -0.124 0.000 2.252 209 I HA -0.108 4.067 4.170 0.008 0.000 0.245 209 I C 2.583 178.701 176.117 0.002 0.000 1.102 209 I CA 1.710 62.968 61.300 -0.070 0.000 1.385 209 I CB -0.487 37.449 38.000 -0.108 0.000 1.064 209 I HN 0.880 nan 8.210 nan 0.000 0.414 210 A N 0.883 123.714 122.820 0.019 0.000 1.908 210 A HA -0.202 4.123 4.320 0.008 0.000 0.218 210 A C 2.553 180.228 177.584 0.151 0.000 1.181 210 A CA 1.975 54.120 52.037 0.181 0.000 0.627 210 A CB -0.865 18.303 19.000 0.280 0.000 0.818 210 A HN 0.435 nan 8.150 nan 0.000 0.445 211 A N -0.182 122.689 122.820 0.085 0.000 1.902 211 A HA 0.139 4.464 4.320 0.008 0.000 0.217 211 A C 2.492 180.108 177.584 0.054 0.000 1.181 211 A CA 2.128 54.206 52.037 0.067 0.000 0.623 211 A CB -1.004 18.001 19.000 0.007 0.000 0.818 211 A HN 1.118 nan 8.150 nan 0.000 0.443 212 A N -0.080 122.759 122.820 0.032 0.000 1.972 212 A HA -0.168 4.157 4.320 0.008 0.000 0.219 212 A C 1.676 179.283 177.584 0.038 0.000 1.169 212 A CA 1.650 53.702 52.037 0.024 0.000 0.635 212 A CB -0.613 18.393 19.000 0.010 0.000 0.810 212 A HN 0.733 nan 8.150 nan 0.000 0.446 213 N N -1.205 117.529 118.700 0.057 0.000 2.205 213 N HA 0.031 4.777 4.740 0.008 0.000 0.201 213 N C 0.105 175.645 175.510 0.050 0.000 1.128 213 N CA 0.235 53.317 53.050 0.053 0.000 0.867 213 N CB 0.283 38.810 38.487 0.068 0.000 0.996 213 N HN 0.397 nan 8.380 nan 0.000 0.503 214 N N 1.108 119.857 118.700 0.081 0.000 2.727 214 N HA -0.176 4.569 4.740 0.008 0.000 0.249 214 N C -0.535 174.973 175.510 -0.004 0.000 1.048 214 N CA 0.852 53.962 53.050 0.100 0.000 0.714 214 N CB -1.314 37.214 38.487 0.067 0.000 0.959 214 N HN 0.351 nan 8.380 nan 0.000 0.544 215 S N -1.573 114.145 115.700 0.029 0.000 2.741 215 S HA 0.153 4.628 4.470 0.008 0.000 0.247 215 S C 1.682 176.227 174.600 -0.092 0.000 1.050 215 S CA -0.260 57.878 58.200 -0.103 0.000 1.025 215 S CB -0.851 62.363 63.200 0.023 0.000 0.897 215 S HN 0.454 nan 8.310 nan 0.000 0.508 216 W N 1.166 122.512 121.300 0.076 0.000 2.341 216 W HA -0.060 4.603 4.660 0.005 0.000 0.283 216 W C 1.368 177.897 176.519 0.017 0.000 1.215 216 W CA 0.821 58.226 57.345 0.100 0.000 1.211 216 W CB -1.165 28.327 29.460 0.053 0.000 1.131 216 W HN 0.472 nan 8.180 nan 0.000 0.552 217 A N 1.530 123.890 122.820 -0.767 0.000 2.121 217 A HA 0.007 4.332 4.320 0.008 0.000 0.218 217 A C 2.184 179.557 177.584 -0.351 0.000 1.154 217 A CA 1.033 52.690 52.037 -0.632 0.000 0.679 217 A CB -0.830 17.593 19.000 -0.962 0.000 0.795 217 A HN 0.381 nan 8.150 nan 0.000 0.458 218 L N -1.719 119.206 121.223 -0.496 0.000 2.395 218 L HA 0.035 4.380 4.340 0.008 0.000 0.218 218 L C -0.294 176.220 176.870 -0.593 0.000 1.130 218 L CA 0.348 54.788 54.840 -0.668 0.000 0.826 218 L CB -0.248 41.154 42.059 -1.095 0.000 0.941 218 L HN 0.424 nan 8.230 nan 0.000 0.451 219 Y N -1.168 119.165 120.300 0.055 0.000 2.406 219 Y HA 0.453 5.009 4.550 0.010 0.000 0.340 219 Y C -2.297 173.666 175.900 0.106 0.000 0.975 219 Y CA -3.785 54.364 58.100 0.081 0.000 1.056 219 Y CB 0.590 39.100 38.460 0.083 0.000 1.210 219 Y HN -0.219 nan 8.280 nan 0.000 0.448 220 P HA 0.114 nan 4.420 nan 0.000 0.271 220 P C 0.405 177.816 177.300 0.186 0.000 1.233 220 P CA -0.215 63.020 63.100 0.224 0.000 0.789 220 P CB 0.686 32.483 31.700 0.161 0.000 0.951 221 G N 1.050 109.968 108.800 0.197 0.000 2.554 221 G HA2 0.129 4.094 3.960 0.008 0.000 0.238 221 G HA3 0.129 4.094 3.960 0.008 0.000 0.238 221 G C -0.224 174.804 174.900 0.214 0.000 1.259 221 G CA -0.296 44.900 45.100 0.160 0.000 0.843 221 G HN 0.360 nan 8.290 nan 0.000 0.582 222 K N -0.039 120.410 120.400 0.083 0.000 2.109 222 K HA 0.257 4.582 4.320 0.008 0.000 0.243 222 K C 0.588 177.016 176.600 -0.287 0.000 1.006 222 K CA -0.657 55.628 56.287 -0.004 0.000 0.917 222 K CB 1.018 33.493 32.500 -0.042 0.000 1.081 222 K HN 0.488 nan 8.250 nan 0.000 0.468 223 K N 2.251 122.226 120.400 -0.709 0.000 2.451 223 K HA 0.082 4.407 4.320 0.008 0.000 0.280 223 K C -2.337 173.871 176.600 -0.652 0.000 1.020 223 K CA -1.221 54.248 56.287 -1.364 0.000 1.008 223 K CB 0.371 32.029 32.500 -1.403 0.000 0.917 223 K HN 0.181 nan 8.250 nan 0.000 0.478 224 P HA 0.020 nan 4.420 nan 0.000 0.271 224 P C -0.976 176.197 177.300 -0.213 0.000 1.233 224 P CA -0.134 62.819 63.100 -0.246 0.000 0.789 224 P CB 0.476 32.093 31.700 -0.138 0.000 0.951 225 K N 0.000 120.319 120.400 -0.135 0.000 2.780 225 K HA 0.000 4.325 4.320 0.008 0.000 0.191 225 K CA 0.000 56.228 56.287 -0.098 0.000 0.838 225 K CB 0.000 32.457 32.500 -0.072 0.000 1.064 225 K HN 0.000 nan 8.250 nan 0.000 0.543