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 2iip_1_B DATA FIRST_RESID -8 DATA SEQUENCE SSGLVPRGSM ESGFTSKDTY LSHFNPRDYL EKYYKXXXXX SAESQILKHL DATA SEQUENCE LKNLFKIFCL DGVKGDLLID IGSGPTIYQL LSACESFKEI VVTDYSDQNL DATA SEQUENCE QELEKWLKAA PAAFDWSPVV TYVCDLEGNR VKGPEKEEKL RQAVKQVLKC DATA SEQUENCE DVTQSQPLGA VPLPPADCVL STLCLDAACP DLPTYCRALR NLGSLLKPGG DATA SEQUENCE FLVIMDALKS SYYMIGEQKF SSLPLGREAV EAAVKEAGYT IEWFEVISQS DATA SEQUENCE YSSTMANNEG LFSLVARKL 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 -8 S HA 0.000 nan 4.470 nan 0.000 0.327 -8 S C 0.000 174.532 174.600 -0.113 0.000 1.055 -8 S CA 0.000 58.125 58.200 -0.125 0.000 1.107 -8 S CB 0.000 63.132 63.200 -0.114 0.000 0.593 -7 S N -0.346 115.285 115.700 -0.114 0.000 3.533 -7 S HA -0.028 4.444 4.470 0.003 0.000 0.347 -7 S C 1.788 176.317 174.600 -0.118 0.000 1.101 -7 S CA 2.200 60.339 58.200 -0.102 0.000 1.009 -7 S CB -2.013 61.142 63.200 -0.076 0.000 0.916 -7 S HN 2.857 nan 8.310 nan 0.000 0.496 -6 G N -0.586 108.123 108.800 -0.152 0.000 2.205 -6 G HA2 -0.335 3.627 3.960 0.003 0.000 0.261 -6 G HA3 -0.335 3.627 3.960 0.003 0.000 0.261 -6 G C 0.697 175.493 174.900 -0.174 0.000 0.980 -6 G CA 0.488 45.480 45.100 -0.180 0.000 0.632 -6 G HN 0.951 nan 8.290 nan 0.000 0.533 -5 L N -0.851 120.291 121.223 -0.134 0.000 2.131 -5 L HA 0.275 4.617 4.340 0.003 0.000 0.210 -5 L C 1.347 178.147 176.870 -0.118 0.000 1.092 -5 L CA 1.532 56.306 54.840 -0.110 0.000 0.759 -5 L CB -0.067 41.943 42.059 -0.082 0.000 0.903 -5 L HN 0.297 nan 8.230 nan 0.000 0.435 -4 V N -1.844 117.986 119.914 -0.140 0.000 3.087 -4 V HA 0.382 4.504 4.120 0.003 0.000 0.306 -4 V C -2.333 173.645 176.094 -0.195 0.000 1.187 -4 V CA -1.849 60.370 62.300 -0.136 0.000 0.999 -4 V CB 2.440 34.206 31.823 -0.095 0.000 1.049 -4 V HN -0.186 nan 8.190 nan 0.000 0.431 -3 P HA 0.200 nan 4.420 nan 0.000 0.267 -3 P C -0.244 176.858 177.300 -0.330 0.000 1.201 -3 P CA 0.350 63.277 63.100 -0.289 0.000 0.775 -3 P CB 0.239 31.775 31.700 -0.274 0.000 0.854 -2 R N 2.042 122.253 120.500 -0.482 0.000 2.640 -2 R HA 0.385 4.727 4.340 0.003 0.000 0.270 -2 R C 1.519 177.586 176.300 -0.388 0.000 1.024 -2 R CA 0.326 56.123 56.100 -0.505 0.000 1.085 -2 R CB -1.647 28.192 30.300 -0.769 0.000 0.963 -2 R HN 0.969 nan 8.270 nan 0.000 0.426 -1 G N 0.153 108.785 108.800 -0.281 0.000 2.168 -1 G HA2 -0.287 3.675 3.960 0.003 0.000 0.257 -1 G HA3 -0.287 3.675 3.960 0.003 0.000 0.257 -1 G C 0.931 175.780 174.900 -0.084 0.000 0.997 -1 G CA 1.766 46.773 45.100 -0.155 0.000 0.708 -1 G HN 2.093 nan 8.290 nan 0.000 0.520 0 S N -1.457 114.179 115.700 -0.107 0.000 2.559 0 S HA 0.362 4.834 4.470 0.003 0.000 0.226 0 S C 1.921 176.505 174.600 -0.027 0.000 1.000 0 S CA 0.873 59.044 58.200 -0.048 0.000 0.948 0 S CB 0.055 63.200 63.200 -0.092 0.000 0.870 0 S HN 0.454 nan 8.310 nan 0.000 0.497 1 M N 1.433 121.005 119.600 -0.048 0.000 2.149 1 M HA -0.095 4.387 4.480 0.003 0.000 0.261 1 M C 2.077 178.371 176.300 -0.010 0.000 1.064 1 M CA 1.985 57.263 55.300 -0.037 0.000 1.102 1 M CB -0.106 32.465 32.600 -0.049 0.000 1.369 1 M HN 0.604 nan 8.290 nan 0.000 0.408 2 E N -0.803 119.398 120.200 0.001 0.000 2.065 2 E HA -0.116 4.236 4.350 0.003 0.000 0.191 2 E C 1.855 178.472 176.600 0.028 0.000 0.960 2 E CA 1.096 57.503 56.400 0.012 0.000 0.824 2 E CB 0.034 29.741 29.700 0.012 0.000 0.793 2 E HN 0.566 nan 8.360 nan 0.000 0.459 3 S N -0.894 114.832 115.700 0.044 0.000 2.453 3 S HA 0.084 4.556 4.470 0.003 0.000 0.231 3 S C 1.670 176.325 174.600 0.091 0.000 1.005 3 S CA 0.967 59.206 58.200 0.066 0.000 0.949 3 S CB 0.229 63.480 63.200 0.086 0.000 0.774 3 S HN 0.577 nan 8.310 nan 0.000 0.510 4 G N 0.019 108.873 108.800 0.091 0.000 2.175 4 G HA2 -0.220 3.742 3.960 0.003 0.000 0.244 4 G HA3 -0.220 3.742 3.960 0.003 0.000 0.244 4 G C -0.144 174.882 174.900 0.209 0.000 0.982 4 G CA 0.207 45.377 45.100 0.117 0.000 0.641 4 G HN 0.641 nan 8.290 nan 0.000 0.527 5 F N 1.183 121.152 119.950 0.033 0.000 2.591 5 F HA 0.578 5.107 4.527 0.003 0.000 0.309 5 F C 0.594 176.428 175.800 0.056 0.000 1.098 5 F CA -0.287 57.748 58.000 0.058 0.000 0.937 5 F CB 1.695 40.741 39.000 0.076 0.000 1.250 5 F HN 0.011 nan 8.300 nan 0.000 0.447 6 T N 3.464 117.989 114.554 -0.048 0.000 2.765 6 T HA 0.090 4.442 4.350 0.003 0.000 0.275 6 T C 0.130 174.992 174.700 0.269 0.000 1.007 6 T CA 0.482 62.601 62.100 0.032 0.000 1.175 6 T CB -0.226 68.611 68.868 -0.053 0.000 0.993 6 T HN 0.622 nan 8.240 nan 0.000 0.510 7 S N 3.371 119.170 115.700 0.166 0.000 2.580 7 S HA 0.189 4.661 4.470 0.003 0.000 0.274 7 S C 1.457 176.202 174.600 0.241 0.000 1.329 7 S CA -0.959 57.349 58.200 0.179 0.000 1.036 7 S CB 1.036 64.302 63.200 0.110 0.000 0.919 7 S HN 0.781 nan 8.310 nan 0.000 0.515 8 K N 1.402 121.911 120.400 0.181 0.000 2.209 8 K HA -0.200 4.122 4.320 0.003 0.000 0.204 8 K C 1.261 178.069 176.600 0.346 0.000 1.048 8 K CA 1.634 58.017 56.287 0.160 0.000 0.940 8 K CB -0.629 31.670 32.500 -0.334 0.000 0.729 8 K HN 0.815 nan 8.250 nan 0.000 0.451 9 D N 1.448 122.013 120.400 0.275 0.000 2.309 9 D HA -0.132 4.510 4.640 0.003 0.000 0.212 9 D C 1.092 177.555 176.300 0.271 0.000 0.968 9 D CA 1.204 55.372 54.000 0.280 0.000 0.882 9 D CB -0.365 40.549 40.800 0.190 0.000 0.918 9 D HN 0.179 nan 8.370 nan 0.000 0.503 10 T N -0.225 114.469 114.554 0.234 0.000 2.881 10 T HA -0.149 4.203 4.350 0.003 0.000 0.270 10 T C 1.291 176.136 174.700 0.240 0.000 1.068 10 T CA 0.906 63.109 62.100 0.171 0.000 1.131 10 T CB -0.464 68.384 68.868 -0.033 0.000 0.871 10 T HN 0.292 nan 8.240 nan 0.000 0.479 11 Y N 0.562 121.085 120.300 0.371 0.000 2.516 11 Y HA 0.238 4.789 4.550 0.002 0.000 0.291 11 Y C 1.933 177.987 175.900 0.258 0.000 1.131 11 Y CA 0.337 58.638 58.100 0.335 0.000 1.281 11 Y CB -0.242 38.335 38.460 0.195 0.000 1.013 11 Y HN 0.174 nan 8.280 nan 0.000 0.554 12 L N -2.253 119.181 121.223 0.351 0.000 2.477 12 L HA -0.014 4.328 4.340 0.003 0.000 0.220 12 L C 1.970 178.936 176.870 0.159 0.000 1.106 12 L CA 0.484 55.446 54.840 0.203 0.000 0.851 12 L CB -0.100 42.052 42.059 0.156 0.000 0.994 12 L HN 0.033 nan 8.230 nan 0.000 0.462 13 S N -1.446 114.370 115.700 0.192 0.000 2.527 13 S HA 0.025 4.497 4.470 0.003 0.000 0.225 13 S C 1.353 175.918 174.600 -0.058 0.000 1.046 13 S CA 0.388 58.624 58.200 0.060 0.000 0.929 13 S CB 0.173 63.491 63.200 0.197 0.000 0.851 13 S HN 0.416 nan 8.310 nan 0.000 0.565 14 H N -1.209 117.972 119.070 0.185 0.000 2.893 14 H HA 0.393 4.951 4.556 0.003 0.000 0.270 14 H C -0.578 174.965 175.328 0.359 0.000 1.095 14 H CA -0.403 55.760 56.048 0.191 0.000 1.186 14 H CB 0.401 30.200 29.762 0.061 0.000 1.562 14 H HN 0.250 nan 8.280 nan 0.000 0.536 15 F N 2.404 122.531 119.950 0.295 0.000 2.368 15 F HA 0.247 4.777 4.527 0.004 0.000 0.362 15 F C 0.053 175.913 175.800 0.100 0.000 1.137 15 F CA -0.811 57.268 58.000 0.132 0.000 1.161 15 F CB 0.320 39.318 39.000 -0.004 0.000 1.265 15 F HN 0.006 nan 8.300 nan 0.000 0.530 16 N N 9.001 127.706 118.700 0.008 0.000 2.437 16 N HA 0.190 4.932 4.740 0.003 0.000 0.243 16 N C -1.747 173.803 175.510 0.066 0.000 1.041 16 N CA -2.172 50.926 53.050 0.079 0.000 0.940 16 N CB 1.354 39.873 38.487 0.052 0.000 1.133 16 N HN 0.311 nan 8.380 nan 0.000 0.506 17 P HA -0.202 nan 4.420 nan 0.000 0.217 17 P C 0.873 178.285 177.300 0.188 0.000 1.158 17 P CA 1.549 64.825 63.100 0.293 0.000 0.887 17 P CB 0.455 32.310 31.700 0.258 0.000 0.792 18 R N -0.304 120.273 120.500 0.128 0.000 2.081 18 R HA -0.113 4.229 4.340 0.003 0.000 0.235 18 R C 2.160 178.496 176.300 0.061 0.000 1.131 18 R CA 1.689 57.845 56.100 0.093 0.000 0.960 18 R CB -1.139 29.225 30.300 0.106 0.000 0.856 18 R HN 0.236 nan 8.270 nan 0.000 0.436 19 D N -0.664 119.769 120.400 0.054 0.000 2.144 19 D HA -0.166 4.476 4.640 0.003 0.000 0.200 19 D C 1.637 177.955 176.300 0.030 0.000 0.978 19 D CA 0.981 54.996 54.000 0.026 0.000 0.833 19 D CB -0.314 40.494 40.800 0.014 0.000 0.961 19 D HN 0.203 nan 8.370 nan 0.000 0.470 20 Y N 1.476 121.720 120.300 -0.093 0.000 2.145 20 Y HA -0.150 4.402 4.550 0.004 0.000 0.286 20 Y C 2.105 178.080 175.900 0.124 0.000 1.145 20 Y CA 1.353 59.441 58.100 -0.021 0.000 1.148 20 Y CB -0.409 37.964 38.460 -0.144 0.000 0.981 20 Y HN -0.100 nan 8.280 nan 0.000 0.507 21 L N -0.411 120.784 121.223 -0.047 0.000 2.072 21 L HA -0.136 4.207 4.340 0.003 0.000 0.205 21 L C 2.394 179.132 176.870 -0.221 0.000 1.079 21 L CA 1.466 56.113 54.840 -0.322 0.000 0.752 21 L CB -0.613 40.871 42.059 -0.958 0.000 0.906 21 L HN 0.070 nan 8.230 nan 0.000 0.436 22 E N 0.562 120.718 120.200 -0.073 0.000 2.118 22 E HA -0.253 4.099 4.350 0.003 0.000 0.195 22 E C 2.094 178.644 176.600 -0.083 0.000 0.992 22 E CA 1.314 57.727 56.400 0.022 0.000 0.804 22 E CB -0.017 29.707 29.700 0.039 0.000 0.741 22 E HN 0.257 nan 8.360 nan 0.000 0.458 23 K N -1.611 118.685 120.400 -0.173 0.000 2.116 23 K HA -0.081 4.241 4.320 0.003 0.000 0.203 23 K C 1.181 177.446 176.600 -0.559 0.000 1.052 23 K CA 1.100 57.173 56.287 -0.355 0.000 0.952 23 K CB -0.031 32.224 32.500 -0.408 0.000 0.729 23 K HN 0.155 nan 8.250 nan 0.000 0.446 24 Y N -2.306 117.731 120.300 -0.438 0.000 2.483 24 Y HA 0.165 4.717 4.550 0.003 0.000 0.258 24 Y C 0.432 175.794 175.900 -0.897 0.000 1.083 24 Y CA 0.009 57.686 58.100 -0.705 0.000 1.283 24 Y CB 0.796 38.615 38.460 -1.069 0.000 1.178 24 Y HN -0.007 nan 8.280 nan 0.000 0.515 25 Y N -0.055 120.194 120.300 -0.085 0.000 2.527 25 Y HA 0.193 4.745 4.550 0.003 0.000 0.247 25 Y C 1.265 177.178 175.900 0.022 0.000 1.138 25 Y CA -1.142 56.919 58.100 -0.066 0.000 1.228 25 Y CB 0.128 38.513 38.460 -0.126 0.000 1.252 25 Y HN -0.246 nan 8.280 nan 0.000 0.531 33 A N 0.911 123.701 122.820 -0.051 0.000 1.969 33 A HA 0.061 4.383 4.320 0.003 0.000 0.218 33 A C 1.678 179.198 177.584 -0.106 0.000 1.169 33 A CA 1.976 53.972 52.037 -0.068 0.000 0.635 33 A CB -1.072 17.910 19.000 -0.030 0.000 0.810 33 A HN 0.882 nan 8.150 nan 0.000 0.445 34 E N -0.220 119.945 120.200 -0.058 0.000 2.047 34 E HA -0.113 4.239 4.350 0.003 0.000 0.191 34 E C 2.276 178.798 176.600 -0.131 0.000 0.987 34 E CA 1.356 57.727 56.400 -0.048 0.000 0.799 34 E CB -0.491 29.172 29.700 -0.062 0.000 0.752 34 E HN 0.551 nan 8.360 nan 0.000 0.449 35 S N 0.012 115.639 115.700 -0.121 0.000 2.368 35 S HA -0.207 4.266 4.470 0.003 0.000 0.225 35 S C 1.892 176.416 174.600 -0.126 0.000 1.030 35 S CA 0.994 59.120 58.200 -0.124 0.000 0.999 35 S CB -0.108 63.033 63.200 -0.099 0.000 0.844 35 S HN 0.081 nan 8.310 nan 0.000 0.459 36 Q N 0.958 120.695 119.800 -0.105 0.000 2.124 36 Q HA 0.032 4.374 4.340 0.003 0.000 0.202 36 Q C 2.250 178.201 176.000 -0.082 0.000 0.977 36 Q CA 1.335 57.089 55.803 -0.082 0.000 0.850 36 Q CB -0.618 28.076 28.738 -0.073 0.000 0.901 36 Q HN 0.649 nan 8.270 nan 0.000 0.429 37 I N 0.157 120.637 120.570 -0.151 0.000 2.226 37 I HA -0.265 3.907 4.170 0.003 0.000 0.245 37 I C 2.199 178.273 176.117 -0.070 0.000 1.100 37 I CA 0.709 61.908 61.300 -0.168 0.000 1.374 37 I CB -0.315 37.421 38.000 -0.440 0.000 1.057 37 I HN 0.176 nan 8.210 nan 0.000 0.413 38 L N 1.171 122.319 121.223 -0.124 0.000 2.093 38 L HA -0.164 4.178 4.340 0.003 0.000 0.208 38 L C 2.359 179.168 176.870 -0.101 0.000 1.085 38 L CA 1.851 56.614 54.840 -0.128 0.000 0.755 38 L CB -0.590 41.382 42.059 -0.145 0.000 0.904 38 L HN 0.052 nan 8.230 nan 0.000 0.435 39 K N -1.484 118.830 120.400 -0.142 0.000 2.097 39 K HA -0.230 4.092 4.320 0.003 0.000 0.206 39 K C 2.124 178.760 176.600 0.060 0.000 1.049 39 K CA 1.463 57.658 56.287 -0.153 0.000 0.933 39 K CB -0.373 32.038 32.500 -0.148 0.000 0.717 39 K HN 0.509 nan 8.250 nan 0.000 0.442 40 H N 1.209 120.277 119.070 -0.004 0.000 2.299 40 H HA -0.020 4.538 4.556 0.003 0.000 0.302 40 H C 1.840 177.219 175.328 0.085 0.000 1.078 40 H CA 1.478 57.551 56.048 0.042 0.000 1.323 40 H CB -0.272 29.486 29.762 -0.007 0.000 1.381 40 H HN 0.004 nan 8.280 nan 0.000 0.498 41 L N -0.072 121.082 121.223 -0.115 0.000 2.013 41 L HA -0.215 4.127 4.340 0.003 0.000 0.212 41 L C 2.661 179.553 176.870 0.038 0.000 1.073 41 L CA 1.408 56.201 54.840 -0.079 0.000 0.753 41 L CB -0.517 41.630 42.059 0.147 0.000 0.890 41 L HN 0.341 nan 8.230 nan 0.000 0.432 42 L N -0.570 120.728 121.223 0.125 0.000 2.083 42 L HA -0.218 4.124 4.340 0.003 0.000 0.209 42 L C 2.592 179.608 176.870 0.244 0.000 1.083 42 L CA 1.375 56.353 54.840 0.230 0.000 0.752 42 L CB -0.411 41.807 42.059 0.265 0.000 0.899 42 L HN 0.233 nan 8.230 nan 0.000 0.433 43 K N -0.449 120.070 120.400 0.199 0.000 2.155 43 K HA -0.092 4.230 4.320 0.003 0.000 0.203 43 K C 1.857 178.562 176.600 0.175 0.000 1.052 43 K CA 0.885 57.312 56.287 0.232 0.000 0.948 43 K CB -0.075 32.547 32.500 0.202 0.000 0.728 43 K HN 0.210 nan 8.250 nan 0.000 0.448 44 N N 1.152 119.870 118.700 0.030 0.000 2.106 44 N HA -0.086 4.656 4.740 0.003 0.000 0.188 44 N C 1.741 177.260 175.510 0.016 0.000 1.029 44 N CA 1.032 54.090 53.050 0.014 0.000 0.848 44 N CB -0.188 38.272 38.487 -0.044 0.000 1.007 44 N HN 0.072 nan 8.380 nan 0.000 0.423 45 L N -0.514 120.760 121.223 0.083 0.000 2.093 45 L HA -0.112 4.230 4.340 0.003 0.000 0.208 45 L C 2.109 179.105 176.870 0.211 0.000 1.085 45 L CA 0.735 55.656 54.840 0.135 0.000 0.755 45 L CB -0.475 41.745 42.059 0.269 0.000 0.904 45 L HN 0.080 nan 8.230 nan 0.000 0.435 46 F N 1.282 121.286 119.950 0.091 0.000 2.069 46 F HA -0.288 4.241 4.527 0.003 0.000 0.298 46 F C 2.598 178.390 175.800 -0.014 0.000 1.113 46 F CA 1.981 60.022 58.000 0.069 0.000 1.214 46 F CB -0.314 38.717 39.000 0.052 0.000 0.978 46 F HN -0.129 nan 8.300 nan 0.000 0.474 47 K N 0.381 120.590 120.400 -0.317 0.000 2.057 47 K HA -0.160 4.162 4.320 0.003 0.000 0.207 47 K C 2.209 178.507 176.600 -0.503 0.000 1.049 47 K CA 1.963 57.943 56.287 -0.512 0.000 0.931 47 K CB -0.377 31.914 32.500 -0.348 0.000 0.714 47 K HN 0.414 nan 8.250 nan 0.000 0.440 48 I N 0.055 120.336 120.570 -0.483 0.000 2.127 48 I HA -0.294 3.878 4.170 0.003 0.000 0.241 48 I C 1.831 177.625 176.117 -0.538 0.000 1.075 48 I CA 1.489 62.417 61.300 -0.620 0.000 1.334 48 I CB -0.197 37.338 38.000 -0.775 0.000 1.040 48 I HN 0.112 nan 8.210 nan 0.000 0.405 49 F N -0.832 119.011 119.950 -0.178 0.000 2.446 49 F HA -0.010 4.519 4.527 0.003 0.000 0.292 49 F C 2.339 178.037 175.800 -0.170 0.000 1.096 49 F CA 0.500 58.437 58.000 -0.106 0.000 1.438 49 F CB -0.635 38.378 39.000 0.020 0.000 1.107 49 F HN 0.115 nan 8.300 nan 0.000 0.546 50 C N -1.054 118.175 119.300 -0.119 0.000 2.525 50 C HA 0.175 4.637 4.460 0.003 0.000 0.291 50 C C 2.356 177.156 174.990 -0.317 0.000 1.351 50 C CA 0.186 59.073 59.018 -0.218 0.000 1.771 50 C CB -0.437 27.108 27.740 -0.325 0.000 2.177 50 C HN 0.273 nan 8.230 nan 0.000 0.510 51 L N -0.045 120.912 121.223 -0.442 0.000 2.470 51 L HA 0.274 4.616 4.340 0.003 0.000 0.219 51 L C 0.571 177.269 176.870 -0.287 0.000 1.071 51 L CA 1.522 56.135 54.840 -0.378 0.000 0.850 51 L CB -0.672 41.103 42.059 -0.473 0.000 1.040 51 L HN 0.223 nan 8.230 nan 0.000 0.475 52 D N -1.368 118.840 120.400 -0.320 0.000 2.539 52 D HA 0.397 5.039 4.640 0.003 0.000 0.276 52 D C 0.988 177.151 176.300 -0.228 0.000 1.206 52 D CA 0.069 53.896 54.000 -0.288 0.000 1.081 52 D CB 0.548 41.113 40.800 -0.392 0.000 1.142 52 D HN -0.018 nan 8.370 nan 0.000 0.595 53 G N -0.660 108.019 108.800 -0.202 0.000 3.518 53 G HA2 0.262 4.224 3.960 0.003 0.000 0.273 53 G HA3 0.262 4.224 3.960 0.003 0.000 0.273 53 G C -0.157 174.621 174.900 -0.204 0.000 1.199 53 G CA -0.225 44.794 45.100 -0.136 0.000 0.899 53 G HN 0.185 nan 8.290 nan 0.000 0.533 54 V N 1.844 121.546 119.914 -0.354 0.000 2.370 54 V HA 0.401 4.523 4.120 0.003 0.000 0.257 54 V C 0.333 176.385 176.094 -0.069 0.000 1.064 54 V CA 0.001 62.020 62.300 -0.468 0.000 0.975 54 V CB -0.401 31.075 31.823 -0.580 0.000 1.067 54 V HN 0.664 nan 8.190 nan 0.000 0.485 55 K N 3.685 123.983 120.400 -0.170 0.000 2.615 55 K HA 0.893 5.215 4.320 0.003 0.000 0.291 55 K C -0.299 175.919 176.600 -0.637 0.000 1.017 55 K CA -0.344 55.513 56.287 -0.718 0.000 0.882 55 K CB 2.253 34.527 32.500 -0.376 0.000 1.522 55 K HN 0.759 nan 8.250 nan 0.000 0.412 56 G N 0.375 108.631 108.800 -0.907 0.000 2.398 56 G HA2 0.028 3.990 3.960 0.003 0.000 0.251 56 G HA3 0.028 3.990 3.960 0.003 0.000 0.251 56 G C -0.990 173.836 174.900 -0.122 0.000 1.277 56 G CA -0.014 44.921 45.100 -0.275 0.000 0.927 56 G HN 0.548 nan 8.290 nan 0.000 0.477 57 D N -0.852 119.613 120.400 0.108 0.000 2.232 57 D HA 0.086 4.728 4.640 0.003 0.000 0.220 57 D C 0.545 176.988 176.300 0.238 0.000 0.982 57 D CA 0.945 55.025 54.000 0.133 0.000 0.892 57 D CB 0.373 41.226 40.800 0.088 0.000 1.040 57 D HN 0.141 nan 8.370 nan 0.000 0.463 58 L N 1.760 123.135 121.223 0.253 0.000 2.280 58 L HA 0.385 4.727 4.340 0.003 0.000 0.287 58 L C -0.947 175.989 176.870 0.111 0.000 1.023 58 L CA -0.414 54.525 54.840 0.165 0.000 0.819 58 L CB 1.355 43.462 42.059 0.080 0.000 1.212 58 L HN -0.118 nan 8.230 nan 0.000 0.420 59 L N 5.914 127.054 121.223 -0.138 0.000 2.309 59 L HA 0.636 4.978 4.340 0.003 0.000 0.282 59 L C -0.982 175.735 176.870 -0.254 0.000 1.036 59 L CA -0.234 54.317 54.840 -0.481 0.000 0.806 59 L CB 1.132 42.535 42.059 -1.095 0.000 1.220 59 L HN 0.631 nan 8.230 nan 0.000 0.429 60 I N 4.079 124.532 120.570 -0.196 0.000 2.378 60 I HA 0.289 4.461 4.170 0.003 0.000 0.291 60 I C -0.880 175.146 176.117 -0.153 0.000 0.992 60 I CA -0.435 60.782 61.300 -0.138 0.000 1.154 60 I CB 1.717 39.668 38.000 -0.082 0.000 1.315 60 I HN 0.541 nan 8.210 nan 0.000 0.448 61 D N 7.347 127.652 120.400 -0.159 0.000 2.274 61 D HA 0.366 5.008 4.640 0.003 0.000 0.239 61 D C -0.792 175.428 176.300 -0.135 0.000 1.104 61 D CA -0.252 53.650 54.000 -0.164 0.000 0.840 61 D CB 0.965 41.643 40.800 -0.204 0.000 1.100 61 D HN 0.127 nan 8.370 nan 0.000 0.477 62 I N 3.378 123.873 120.570 -0.124 0.000 2.321 62 I HA 0.344 4.516 4.170 0.003 0.000 0.291 62 I C 1.312 177.352 176.117 -0.128 0.000 0.998 62 I CA -0.445 60.788 61.300 -0.112 0.000 1.227 62 I CB 0.706 38.645 38.000 -0.100 0.000 1.368 62 I HN 0.787 nan 8.210 nan 0.000 0.466 63 G N 4.602 113.324 108.800 -0.130 0.000 2.272 63 G HA2 -0.273 3.689 3.960 0.003 0.000 0.280 63 G HA3 -0.273 3.689 3.960 0.003 0.000 0.280 63 G C 0.918 175.718 174.900 -0.167 0.000 1.067 63 G CA 0.522 45.527 45.100 -0.158 0.000 0.902 63 G HN 0.626 nan 8.290 nan 0.000 0.500 64 S N -0.286 115.316 115.700 -0.163 0.000 2.461 64 S HA 0.161 4.633 4.470 0.003 0.000 0.246 64 S C 2.541 177.048 174.600 -0.155 0.000 1.007 64 S CA 1.389 59.480 58.200 -0.182 0.000 0.976 64 S CB -0.442 62.648 63.200 -0.182 0.000 0.763 64 S HN 2.381 nan 8.310 nan 0.000 0.508 65 G N 2.215 110.917 108.800 -0.162 0.000 2.582 65 G HA2 -0.288 3.674 3.960 0.003 0.000 0.300 65 G HA3 -0.288 3.674 3.960 0.003 0.000 0.300 65 G C -1.973 172.898 174.900 -0.048 0.000 1.300 65 G CA 0.274 45.287 45.100 -0.144 0.000 0.959 65 G HN 0.368 nan 8.290 nan 0.000 0.548 66 P HA 0.178 nan 4.420 nan 0.000 0.255 66 P C 0.617 177.980 177.300 0.104 0.000 1.301 66 P CA 1.447 64.624 63.100 0.129 0.000 0.817 66 P CB -0.135 31.706 31.700 0.235 0.000 1.259 67 T N -1.522 113.020 114.554 -0.019 0.000 2.895 67 T HA 0.533 4.885 4.350 0.003 0.000 0.283 67 T C 0.631 174.956 174.700 -0.625 0.000 1.014 67 T CA -0.711 61.277 62.100 -0.186 0.000 1.037 67 T CB 1.151 69.951 68.868 -0.112 0.000 1.006 67 T HN -0.095 nan 8.240 nan 0.000 0.468 68 I N -0.247 119.587 120.570 -1.227 0.000 4.338 68 I HA 0.279 4.451 4.170 0.003 0.000 0.329 68 I C 1.378 176.808 176.117 -1.145 0.000 1.378 68 I CA -0.681 59.870 61.300 -1.249 0.000 1.170 68 I CB -1.086 35.931 38.000 -1.639 0.000 1.206 68 I HN 0.758 nan 8.210 nan 0.000 0.432 69 Y N 2.570 122.187 120.300 -1.138 0.000 2.207 69 Y HA -0.219 4.333 4.550 0.003 0.000 0.287 69 Y C 2.278 178.006 175.900 -0.286 0.000 1.156 69 Y CA 1.840 59.606 58.100 -0.557 0.000 1.182 69 Y CB -1.202 37.118 38.460 -0.234 0.000 0.979 69 Y HN 0.412 nan 8.280 nan 0.000 0.521 70 Q N 1.475 120.447 119.800 -1.380 0.000 2.500 70 Q HA -0.071 4.271 4.340 0.003 0.000 0.213 70 Q C 1.297 177.049 176.000 -0.413 0.000 0.974 70 Q CA 1.507 56.822 55.803 -0.813 0.000 0.918 70 Q CB -0.539 27.692 28.738 -0.844 0.000 0.980 70 Q HN 0.755 nan 8.270 nan 0.000 0.505 71 L N -0.417 120.541 121.223 -0.441 0.000 2.664 71 L HA 0.181 4.523 4.340 0.003 0.000 0.233 71 L C 2.038 178.766 176.870 -0.237 0.000 1.113 71 L CA -0.185 54.447 54.840 -0.347 0.000 0.896 71 L CB -0.049 41.797 42.059 -0.355 0.000 1.163 71 L HN 0.024 nan 8.230 nan 0.000 0.497 72 L N -0.399 120.721 121.223 -0.171 0.000 1.994 72 L HA -0.163 4.179 4.340 0.003 0.000 0.208 72 L C 2.623 179.495 176.870 0.002 0.000 1.071 72 L CA 1.430 56.236 54.840 -0.057 0.000 0.745 72 L CB -0.346 41.714 42.059 0.001 0.000 0.892 72 L HN 0.181 nan 8.230 nan 0.000 0.431 73 S N -0.447 115.291 115.700 0.064 0.000 2.402 73 S HA -0.105 4.367 4.470 0.003 0.000 0.229 73 S C 2.160 176.746 174.600 -0.025 0.000 1.021 73 S CA 0.880 59.161 58.200 0.136 0.000 0.974 73 S CB -0.266 63.131 63.200 0.329 0.000 0.800 73 S HN 0.472 nan 8.310 nan 0.000 0.484 74 A N 1.161 123.772 122.820 -0.348 0.000 1.927 74 A HA -0.265 4.057 4.320 0.003 0.000 0.220 74 A C 2.466 179.925 177.584 -0.208 0.000 1.185 74 A CA 1.982 53.565 52.037 -0.758 0.000 0.639 74 A CB -1.507 16.931 19.000 -0.937 0.000 0.820 74 A HN 0.835 nan 8.150 nan 0.000 0.451 75 C N -1.541 117.690 119.300 -0.114 0.000 2.522 75 C HA 0.197 4.659 4.460 0.003 0.000 0.271 75 C C 1.830 176.824 174.990 0.007 0.000 1.425 75 C CA 0.530 59.534 59.018 -0.023 0.000 1.751 75 C CB -0.880 26.850 27.740 -0.016 0.000 1.775 75 C HN 0.533 nan 8.230 nan 0.000 0.557 76 E N 1.798 122.004 120.200 0.010 0.000 2.274 76 E HA -0.028 4.324 4.350 0.003 0.000 0.194 76 E C 1.901 178.495 176.600 -0.010 0.000 0.996 76 E CA 1.231 57.644 56.400 0.022 0.000 0.840 76 E CB -0.086 29.650 29.700 0.060 0.000 0.772 76 E HN 0.803 nan 8.360 nan 0.000 0.491 77 S N -0.740 114.946 115.700 -0.024 0.000 2.578 77 S HA 0.242 4.714 4.470 0.003 0.000 0.228 77 S C 0.049 174.383 174.600 -0.442 0.000 1.022 77 S CA -0.360 57.737 58.200 -0.171 0.000 0.967 77 S CB 0.493 63.610 63.200 -0.137 0.000 0.914 77 S HN -0.005 nan 8.310 nan 0.000 0.515 78 F N 1.490 121.389 119.950 -0.085 0.000 2.520 78 F HA 0.507 5.036 4.527 0.004 0.000 0.322 78 F C 1.097 176.865 175.800 -0.054 0.000 1.103 78 F CA -1.032 56.928 58.000 -0.066 0.000 0.926 78 F CB 1.347 40.284 39.000 -0.105 0.000 1.154 78 F HN -0.282 nan 8.300 nan 0.000 0.453 79 K N 1.095 121.561 120.400 0.109 0.000 2.103 79 K HA 0.040 4.362 4.320 0.003 0.000 0.204 79 K C -0.293 176.349 176.600 0.069 0.000 1.052 79 K CA 1.302 57.625 56.287 0.061 0.000 0.945 79 K CB 0.197 32.720 32.500 0.039 0.000 0.722 79 K HN 0.728 nan 8.250 nan 0.000 0.443 80 E N -0.264 119.994 120.200 0.098 0.000 2.308 80 E HA 0.391 4.743 4.350 0.003 0.000 0.275 80 E C -1.099 175.515 176.600 0.023 0.000 0.890 80 E CA -0.366 56.064 56.400 0.049 0.000 0.754 80 E CB 2.410 32.134 29.700 0.039 0.000 1.207 80 E HN -0.028 nan 8.360 nan 0.000 0.426 81 I N 2.404 122.961 120.570 -0.021 0.000 2.465 81 I HA 0.379 4.551 4.170 0.003 0.000 0.291 81 I C -0.853 175.225 176.117 -0.065 0.000 1.014 81 I CA -1.061 60.190 61.300 -0.080 0.000 1.093 81 I CB 1.949 39.887 38.000 -0.103 0.000 1.267 81 I HN 0.180 nan 8.210 nan 0.000 0.431 82 V N 6.602 126.466 119.914 -0.083 0.000 2.448 82 V HA 0.439 4.561 4.120 0.003 0.000 0.295 82 V C -0.113 175.930 176.094 -0.086 0.000 1.025 82 V CA -0.712 61.549 62.300 -0.064 0.000 0.859 82 V CB 1.990 33.783 31.823 -0.050 0.000 0.988 82 V HN 0.511 nan 8.190 nan 0.000 0.431 83 V N 2.301 122.171 119.914 -0.073 0.000 2.667 83 V HA 1.039 5.162 4.120 0.003 0.000 0.308 83 V C -0.117 175.931 176.094 -0.077 0.000 1.048 83 V CA -0.219 62.025 62.300 -0.095 0.000 0.928 83 V CB 1.741 33.504 31.823 -0.099 0.000 1.004 83 V HN 1.006 nan 8.190 nan 0.000 0.444 84 T N -0.043 114.456 114.554 -0.091 0.000 2.894 84 T HA 0.775 5.127 4.350 0.003 0.000 0.309 84 T C -1.279 173.366 174.700 -0.091 0.000 1.208 84 T CA -0.333 61.721 62.100 -0.077 0.000 1.016 84 T CB 2.039 70.867 68.868 -0.067 0.000 1.192 84 T HN 1.132 nan 8.240 nan 0.000 0.491 85 D N -1.058 119.293 120.400 -0.081 0.000 2.683 85 D HA 0.298 4.940 4.640 0.003 0.000 0.246 85 D C -0.498 175.768 176.300 -0.058 0.000 1.238 85 D CA -0.577 53.366 54.000 -0.094 0.000 0.759 85 D CB 1.189 41.910 40.800 -0.132 0.000 1.349 85 D HN 0.546 nan 8.370 nan 0.000 0.426 86 Y N 1.443 121.639 120.300 -0.174 0.000 2.337 86 Y HA 0.223 4.775 4.550 0.004 0.000 0.293 86 Y C 0.846 176.691 175.900 -0.092 0.000 1.123 86 Y CA 1.114 59.136 58.100 -0.129 0.000 1.201 86 Y CB 0.262 38.630 38.460 -0.154 0.000 1.011 86 Y HN 0.231 nan 8.280 nan 0.000 0.545 87 S N 0.951 116.576 115.700 -0.126 0.000 2.465 87 S HA 0.061 4.533 4.470 0.003 0.000 0.279 87 S C 0.710 175.241 174.600 -0.116 0.000 1.201 87 S CA -0.616 57.507 58.200 -0.128 0.000 1.053 87 S CB 0.267 63.393 63.200 -0.124 0.000 0.953 87 S HN 0.413 nan 8.310 nan 0.000 0.488 88 D N 4.534 124.867 120.400 -0.111 0.000 2.133 88 D HA -0.222 4.420 4.640 0.003 0.000 0.195 88 D C 1.966 178.261 176.300 -0.008 0.000 0.997 88 D CA 1.773 55.736 54.000 -0.062 0.000 0.840 88 D CB -0.212 40.555 40.800 -0.056 0.000 0.947 88 D HN 0.871 nan 8.370 nan 0.000 0.452 89 Q N 0.636 120.450 119.800 0.024 0.000 2.084 89 Q HA -0.134 4.208 4.340 0.003 0.000 0.202 89 Q C 1.816 177.865 176.000 0.082 0.000 0.978 89 Q CA 0.916 56.761 55.803 0.071 0.000 0.844 89 Q CB -0.334 28.473 28.738 0.115 0.000 0.898 89 Q HN 0.180 nan 8.270 nan 0.000 0.426 90 N N 1.370 120.101 118.700 0.052 0.000 2.069 90 N HA -0.121 4.621 4.740 0.003 0.000 0.191 90 N C 1.933 177.460 175.510 0.030 0.000 1.031 90 N CA 1.235 54.307 53.050 0.037 0.000 0.852 90 N CB -0.394 38.046 38.487 -0.079 0.000 1.018 90 N HN 0.246 nan 8.380 nan 0.000 0.423 91 L N 1.061 122.283 121.223 -0.002 0.000 2.079 91 L HA -0.199 4.143 4.340 0.003 0.000 0.210 91 L C 2.600 179.495 176.870 0.042 0.000 1.081 91 L CA 1.257 56.101 54.840 0.005 0.000 0.752 91 L CB -0.577 41.469 42.059 -0.022 0.000 0.896 91 L HN 0.296 nan 8.230 nan 0.000 0.433 92 Q N 0.417 120.247 119.800 0.050 0.000 2.124 92 Q HA -0.276 4.066 4.340 0.003 0.000 0.202 92 Q C 2.113 178.177 176.000 0.106 0.000 0.977 92 Q CA 1.884 57.728 55.803 0.068 0.000 0.850 92 Q CB 0.075 28.851 28.738 0.063 0.000 0.901 92 Q HN 0.382 nan 8.270 nan 0.000 0.429 93 E N 0.454 120.730 120.200 0.126 0.000 2.072 93 E HA -0.108 4.244 4.350 0.003 0.000 0.190 93 E C 2.007 178.746 176.600 0.231 0.000 0.982 93 E CA 0.988 57.495 56.400 0.179 0.000 0.803 93 E CB -0.281 29.526 29.700 0.179 0.000 0.755 93 E HN 0.441 nan 8.360 nan 0.000 0.453 94 L N 0.474 121.806 121.223 0.182 0.000 2.012 94 L HA -0.203 4.139 4.340 0.003 0.000 0.210 94 L C 2.469 179.500 176.870 0.267 0.000 1.073 94 L CA 1.765 56.732 54.840 0.213 0.000 0.748 94 L CB -0.488 41.631 42.059 0.100 0.000 0.891 94 L HN 0.220 nan 8.230 nan 0.000 0.431 95 E N 0.070 120.369 120.200 0.166 0.000 2.118 95 E HA -0.241 4.111 4.350 0.003 0.000 0.195 95 E C 2.195 178.876 176.600 0.136 0.000 0.992 95 E CA 1.111 57.588 56.400 0.128 0.000 0.804 95 E CB -0.017 29.730 29.700 0.078 0.000 0.741 95 E HN 0.435 nan 8.360 nan 0.000 0.458 96 K N 0.000 120.499 120.400 0.164 0.000 2.063 96 K HA -0.206 4.116 4.320 0.003 0.000 0.208 96 K C 1.853 178.576 176.600 0.205 0.000 1.048 96 K CA 1.531 57.916 56.287 0.163 0.000 0.928 96 K CB -0.268 32.341 32.500 0.182 0.000 0.713 96 K HN 0.246 nan 8.250 nan 0.000 0.442 97 W N 1.513 122.887 121.300 0.123 0.000 2.409 97 W HA -0.140 4.521 4.660 0.002 0.000 0.299 97 W C 1.593 178.164 176.519 0.088 0.000 1.203 97 W CA 0.670 58.104 57.345 0.148 0.000 1.298 97 W CB -0.189 29.393 29.460 0.204 0.000 1.127 97 W HN -0.098 nan 8.180 nan 0.000 0.528 98 L N 1.251 122.506 121.223 0.053 0.000 2.043 98 L HA -0.234 4.108 4.340 0.003 0.000 0.212 98 L C 1.859 178.568 176.870 -0.268 0.000 1.075 98 L CA 2.068 56.791 54.840 -0.195 0.000 0.752 98 L CB -1.354 40.719 42.059 0.023 0.000 0.891 98 L HN 0.084 nan 8.230 nan 0.000 0.432 99 K N -0.841 119.477 120.400 -0.137 0.000 2.458 99 K HA 0.187 4.509 4.320 0.003 0.000 0.194 99 K C 0.897 177.421 176.600 -0.126 0.000 1.024 99 K CA 0.517 56.737 56.287 -0.111 0.000 1.108 99 K CB 0.011 32.486 32.500 -0.040 0.000 0.846 99 K HN 0.331 nan 8.250 nan 0.000 0.518 100 A N 0.522 123.222 122.820 -0.199 0.000 2.783 100 A HA -0.248 4.074 4.320 0.003 0.000 0.292 100 A C 0.526 178.084 177.584 -0.043 0.000 1.495 100 A CA 0.539 52.487 52.037 -0.150 0.000 0.787 100 A CB -2.267 16.635 19.000 -0.164 0.000 1.017 100 A HN 0.417 nan 8.150 nan 0.000 0.516 101 A N -0.429 122.389 122.820 -0.004 0.000 2.546 101 A HA 0.451 4.773 4.320 0.003 0.000 0.243 101 A C -0.190 177.421 177.584 0.046 0.000 1.063 101 A CA -0.120 51.935 52.037 0.030 0.000 0.757 101 A CB -0.089 18.944 19.000 0.056 0.000 0.991 101 A HN 0.403 nan 8.150 nan 0.000 0.503 102 P HA -0.148 nan 4.420 nan 0.000 0.219 102 P C 1.372 178.705 177.300 0.055 0.000 1.146 102 P CA 1.818 64.940 63.100 0.037 0.000 0.808 102 P CB 0.170 31.885 31.700 0.024 0.000 0.779 103 A N -0.702 122.158 122.820 0.067 0.000 2.168 103 A HA 0.235 4.557 4.320 0.003 0.000 0.215 103 A C 1.329 178.988 177.584 0.126 0.000 1.152 103 A CA 0.626 52.713 52.037 0.083 0.000 0.716 103 A CB -1.147 17.900 19.000 0.079 0.000 0.794 103 A HN 0.264 nan 8.150 nan 0.000 0.465 104 A N -0.819 122.095 122.820 0.157 0.000 2.406 104 A HA 0.456 4.778 4.320 0.003 0.000 0.243 104 A C 0.027 177.774 177.584 0.272 0.000 1.082 104 A CA -0.524 51.667 52.037 0.258 0.000 0.786 104 A CB -0.233 18.963 19.000 0.327 0.000 1.029 104 A HN 0.500 nan 8.150 nan 0.000 0.495 105 F N 0.844 120.894 119.950 0.168 0.000 2.602 105 F HA 0.148 4.677 4.527 0.003 0.000 0.367 105 F C 0.585 176.396 175.800 0.018 0.000 1.126 105 F CA 0.445 58.460 58.000 0.025 0.000 1.321 105 F CB 0.405 39.368 39.000 -0.061 0.000 1.094 105 F HN 0.622 nan 8.300 nan 0.000 0.594 106 D N 5.012 124.959 120.400 -0.755 0.000 2.339 106 D HA 0.061 4.703 4.640 0.003 0.000 0.241 106 D C -0.070 175.816 176.300 -0.689 0.000 1.183 106 D CA -0.014 53.685 54.000 -0.501 0.000 0.859 106 D CB 0.195 40.720 40.800 -0.458 0.000 1.067 106 D HN 0.540 nan 8.370 nan 0.000 0.484 107 W N 2.389 123.716 121.300 0.046 0.000 3.197 107 W HA 0.062 4.723 4.660 0.003 0.000 0.274 107 W C 2.325 178.905 176.519 0.101 0.000 1.297 107 W CA -0.286 57.135 57.345 0.126 0.000 1.662 107 W CB 0.159 29.719 29.460 0.166 0.000 1.106 107 W HN 0.351 nan 8.180 nan 0.000 0.663 108 S N 1.364 117.192 115.700 0.214 0.000 2.381 108 S HA -0.233 4.239 4.470 0.003 0.000 0.230 108 S C -0.660 174.032 174.600 0.154 0.000 1.052 108 S CA 1.887 60.189 58.200 0.169 0.000 1.068 108 S CB -1.562 61.689 63.200 0.085 0.000 0.918 108 S HN 0.166 nan 8.310 nan 0.000 0.448 109 P HA 0.078 nan 4.420 nan 0.000 0.222 109 P C 1.366 178.780 177.300 0.191 0.000 1.153 109 P CA 0.526 63.695 63.100 0.114 0.000 0.798 109 P CB -0.079 31.649 31.700 0.047 0.000 0.796 110 V N -0.423 119.649 119.914 0.263 0.000 2.407 110 V HA -0.147 3.975 4.120 0.003 0.000 0.245 110 V C 2.520 178.808 176.094 0.322 0.000 1.041 110 V CA 1.416 63.918 62.300 0.337 0.000 1.040 110 V CB -1.113 31.047 31.823 0.562 0.000 0.671 110 V HN -0.061 nan 8.190 nan 0.000 0.455 111 V N 0.231 120.328 119.914 0.305 0.000 2.287 111 V HA -0.297 3.825 4.120 0.003 0.000 0.248 111 V C 2.612 178.813 176.094 0.180 0.000 1.053 111 V CA 2.738 65.177 62.300 0.231 0.000 1.027 111 V CB -1.147 30.823 31.823 0.245 0.000 0.646 111 V HN 0.612 nan 8.190 nan 0.000 0.447 112 T N -0.984 113.672 114.554 0.170 0.000 2.684 112 T HA -0.278 4.074 4.350 0.003 0.000 0.267 112 T C 1.747 176.516 174.700 0.114 0.000 1.036 112 T CA 2.248 64.420 62.100 0.120 0.000 1.148 112 T CB -0.453 68.479 68.868 0.105 0.000 0.863 112 T HN 0.573 nan 8.240 nan 0.000 0.436 113 Y N 1.502 121.832 120.300 0.050 0.000 2.165 113 Y HA -0.190 4.362 4.550 0.003 0.000 0.286 113 Y C 2.353 178.249 175.900 -0.007 0.000 1.155 113 Y CA 0.995 59.110 58.100 0.024 0.000 1.164 113 Y CB -0.458 38.033 38.460 0.052 0.000 0.978 113 Y HN -0.029 nan 8.280 nan 0.000 0.513 114 V N -1.292 118.741 119.914 0.198 0.000 2.358 114 V HA -0.343 3.779 4.120 0.003 0.000 0.246 114 V C 2.522 178.585 176.094 -0.052 0.000 1.047 114 V CA 1.761 64.109 62.300 0.080 0.000 1.035 114 V CB -0.874 31.039 31.823 0.151 0.000 0.658 114 V HN 0.627 nan 8.190 nan 0.000 0.452 115 C N 0.178 119.473 119.300 -0.008 0.000 2.413 115 C HA -0.166 4.296 4.460 0.003 0.000 0.276 115 C C 2.499 177.423 174.990 -0.110 0.000 1.248 115 C CA 0.982 59.981 59.018 -0.031 0.000 1.742 115 C CB -1.070 26.675 27.740 0.007 0.000 2.017 115 C HN 0.613 nan 8.230 nan 0.000 0.481 116 D N 0.805 121.107 120.400 -0.162 0.000 2.117 116 D HA -0.090 4.552 4.640 0.003 0.000 0.197 116 D C 2.057 178.155 176.300 -0.337 0.000 0.987 116 D CA 1.015 54.879 54.000 -0.227 0.000 0.829 116 D CB -0.517 40.121 40.800 -0.269 0.000 0.961 116 D HN 0.445 nan 8.370 nan 0.000 0.460 117 L N 0.589 121.514 121.223 -0.497 0.000 2.131 117 L HA -0.131 4.211 4.340 0.003 0.000 0.210 117 L C 1.778 178.126 176.870 -0.871 0.000 1.092 117 L CA 1.118 55.480 54.840 -0.797 0.000 0.759 117 L CB -0.249 41.223 42.059 -0.978 0.000 0.903 117 L HN 0.010 nan 8.230 nan 0.000 0.435 118 E N -0.438 119.511 120.200 -0.419 0.000 2.465 118 E HA 0.092 4.444 4.350 0.003 0.000 0.191 118 E C 0.931 177.526 176.600 -0.008 0.000 1.053 118 E CA 0.416 56.763 56.400 -0.088 0.000 0.869 118 E CB 0.332 30.066 29.700 0.056 0.000 0.977 118 E HN 0.507 nan 8.360 nan 0.000 0.483 119 G N 2.182 110.933 108.800 -0.081 0.000 2.140 119 G HA2 -0.288 3.674 3.960 0.003 0.000 0.211 119 G HA3 -0.288 3.674 3.960 0.003 0.000 0.211 119 G C -0.031 174.851 174.900 -0.029 0.000 1.013 119 G CA -0.158 44.922 45.100 -0.034 0.000 0.705 119 G HN 0.390 nan 8.290 nan 0.000 0.508 120 N N -1.080 117.592 118.700 -0.047 0.000 2.696 120 N HA -0.252 4.490 4.740 0.003 0.000 0.254 120 N C 1.624 177.128 175.510 -0.009 0.000 0.988 120 N CA 1.352 54.385 53.050 -0.029 0.000 0.775 120 N CB -0.392 38.075 38.487 -0.032 0.000 0.933 120 N HN 0.784 nan 8.380 nan 0.000 0.539 121 R N -0.556 119.945 120.500 0.001 0.000 2.096 121 R HA -0.024 4.318 4.340 0.003 0.000 0.235 121 R C 1.012 177.319 176.300 0.011 0.000 1.127 121 R CA 1.585 57.691 56.100 0.010 0.000 0.968 121 R CB 0.136 30.448 30.300 0.020 0.000 0.861 121 R HN 0.371 nan 8.270 nan 0.000 0.440 122 V N -2.821 117.101 119.914 0.014 0.000 3.160 122 V HA 0.459 4.581 4.120 0.003 0.000 0.310 122 V C -0.753 175.352 176.094 0.018 0.000 1.181 122 V CA -1.341 60.969 62.300 0.017 0.000 1.047 122 V CB 2.447 34.285 31.823 0.025 0.000 1.068 122 V HN -0.072 nan 8.190 nan 0.000 0.441 123 K N 0.789 121.202 120.400 0.022 0.000 2.419 123 K HA 0.633 4.956 4.320 0.003 0.000 0.246 123 K C 1.385 178.012 176.600 0.044 0.000 1.037 123 K CA -0.103 56.201 56.287 0.028 0.000 0.982 123 K CB 0.989 33.504 32.500 0.024 0.000 1.283 123 K HN 0.900 nan 8.250 nan 0.000 0.500 124 G N 1.054 109.888 108.800 0.057 0.000 2.421 124 G HA2 -0.148 3.814 3.960 0.003 0.000 0.216 124 G HA3 -0.148 3.814 3.960 0.003 0.000 0.216 124 G C -1.180 173.773 174.900 0.088 0.000 1.171 124 G CA 0.747 45.898 45.100 0.084 0.000 0.775 124 G HN 0.418 nan 8.290 nan 0.000 0.543 125 P HA -0.083 nan 4.420 nan 0.000 0.215 125 P C 1.620 178.947 177.300 0.045 0.000 1.157 125 P CA 1.536 64.668 63.100 0.055 0.000 0.868 125 P CB -0.004 31.717 31.700 0.035 0.000 0.788 126 E N -0.144 120.079 120.200 0.038 0.000 2.077 126 E HA -0.266 4.086 4.350 0.003 0.000 0.193 126 E C 2.017 178.642 176.600 0.042 0.000 0.989 126 E CA 1.269 57.687 56.400 0.030 0.000 0.800 126 E CB -0.191 29.523 29.700 0.024 0.000 0.746 126 E HN -0.098 nan 8.360 nan 0.000 0.452 127 K N 1.237 121.672 120.400 0.058 0.000 2.001 127 K HA -0.224 4.098 4.320 0.003 0.000 0.214 127 K C 1.969 178.631 176.600 0.104 0.000 1.050 127 K CA 2.114 58.446 56.287 0.076 0.000 0.934 127 K CB -0.262 32.290 32.500 0.086 0.000 0.718 127 K HN 0.122 nan 8.250 nan 0.000 0.443 128 E N -0.502 119.778 120.200 0.135 0.000 2.160 128 E HA -0.235 4.117 4.350 0.003 0.000 0.195 128 E C 1.730 178.385 176.600 0.092 0.000 0.991 128 E CA 1.440 57.962 56.400 0.205 0.000 0.810 128 E CB -0.019 29.821 29.700 0.232 0.000 0.742 128 E HN 0.394 nan 8.360 nan 0.000 0.466 129 E N 0.814 121.031 120.200 0.028 0.000 2.158 129 E HA -0.147 4.205 4.350 0.003 0.000 0.191 129 E C 1.843 178.439 176.600 -0.007 0.000 0.982 129 E CA 1.089 57.472 56.400 -0.027 0.000 0.823 129 E CB -0.017 29.665 29.700 -0.030 0.000 0.766 129 E HN 0.080 nan 8.360 nan 0.000 0.468 130 K N -0.132 120.283 120.400 0.024 0.000 2.057 130 K HA -0.143 4.179 4.320 0.003 0.000 0.206 130 K C 2.062 178.688 176.600 0.043 0.000 1.050 130 K CA 1.248 57.551 56.287 0.027 0.000 0.935 130 K CB -0.241 32.279 32.500 0.032 0.000 0.715 130 K HN 0.227 nan 8.250 nan 0.000 0.439 131 L N 1.854 123.128 121.223 0.084 0.000 1.989 131 L HA -0.170 4.172 4.340 0.003 0.000 0.211 131 L C 2.221 179.177 176.870 0.143 0.000 1.071 131 L CA 1.716 56.635 54.840 0.131 0.000 0.749 131 L CB -0.454 41.749 42.059 0.241 0.000 0.890 131 L HN 0.137 nan 8.230 nan 0.000 0.431 132 R N -1.029 119.518 120.500 0.079 0.000 2.105 132 R HA -0.169 4.173 4.340 0.003 0.000 0.239 132 R C 2.239 178.519 176.300 -0.033 0.000 1.135 132 R CA 1.760 57.815 56.100 -0.075 0.000 0.967 132 R CB -0.354 29.749 30.300 -0.328 0.000 0.861 132 R HN 0.598 nan 8.270 nan 0.000 0.442 133 Q N -0.285 119.501 119.800 -0.023 0.000 2.172 133 Q HA -0.026 4.316 4.340 0.003 0.000 0.200 133 Q C 2.130 178.133 176.000 0.004 0.000 0.964 133 Q CA 1.098 56.892 55.803 -0.014 0.000 0.855 133 Q CB 0.032 28.762 28.738 -0.013 0.000 0.918 133 Q HN 0.338 nan 8.270 nan 0.000 0.444 134 A N 0.722 123.553 122.820 0.018 0.000 1.972 134 A HA -0.061 4.261 4.320 0.003 0.000 0.219 134 A C 1.248 178.840 177.584 0.015 0.000 1.169 134 A CA 0.669 52.717 52.037 0.019 0.000 0.635 134 A CB -0.139 18.873 19.000 0.019 0.000 0.810 134 A HN 0.143 nan 8.150 nan 0.000 0.446 135 V N 1.566 121.497 119.914 0.028 0.000 2.405 135 V HA 0.122 4.244 4.120 0.003 0.000 0.264 135 V C 0.787 176.890 176.094 0.015 0.000 1.048 135 V CA -0.114 62.202 62.300 0.026 0.000 0.966 135 V CB 0.982 32.850 31.823 0.076 0.000 1.015 135 V HN 0.339 nan 8.190 nan 0.000 0.477 136 K N 2.679 123.081 120.400 0.003 0.000 2.276 136 K HA 0.276 4.598 4.320 0.003 0.000 0.198 136 K C 0.444 177.043 176.600 -0.001 0.000 1.052 136 K CA 0.652 56.939 56.287 0.001 0.000 0.984 136 K CB 0.468 32.968 32.500 -0.000 0.000 0.836 136 K HN 0.633 nan 8.250 nan 0.000 0.490 137 Q N 0.330 120.127 119.800 -0.005 0.000 2.345 137 Q HA 0.393 4.735 4.340 0.003 0.000 0.275 137 Q C -1.338 174.655 176.000 -0.011 0.000 1.063 137 Q CA -0.625 55.173 55.803 -0.008 0.000 0.819 137 Q CB 3.137 31.867 28.738 -0.013 0.000 1.356 137 Q HN -0.230 nan 8.270 nan 0.000 0.418 138 V N 3.484 123.393 119.914 -0.007 0.000 2.407 138 V HA 0.567 4.689 4.120 0.003 0.000 0.291 138 V C -0.455 175.627 176.094 -0.019 0.000 1.018 138 V CA -0.485 61.809 62.300 -0.010 0.000 0.842 138 V CB 1.358 33.187 31.823 0.009 0.000 0.996 138 V HN 0.585 nan 8.190 nan 0.000 0.426 139 L N 3.183 124.388 121.223 -0.031 0.000 2.371 139 L HA 0.616 4.958 4.340 0.003 0.000 0.262 139 L C -0.316 176.528 176.870 -0.044 0.000 1.006 139 L CA -1.098 53.722 54.840 -0.033 0.000 0.818 139 L CB 2.685 44.727 42.059 -0.030 0.000 1.354 139 L HN 0.524 nan 8.230 nan 0.000 0.415 140 K N 1.195 121.566 120.400 -0.047 0.000 2.368 140 K HA 0.299 4.621 4.320 0.003 0.000 0.282 140 K C -0.933 175.648 176.600 -0.032 0.000 1.035 140 K CA 0.037 56.286 56.287 -0.063 0.000 0.973 140 K CB 0.887 33.338 32.500 -0.082 0.000 0.957 140 K HN 0.569 nan 8.250 nan 0.000 0.474 141 C N 3.627 122.921 119.300 -0.011 0.000 2.707 141 C HA 0.667 5.129 4.460 0.003 0.000 0.313 141 C C -1.814 173.259 174.990 0.139 0.000 1.209 141 C CA -0.462 58.572 59.018 0.026 0.000 1.635 141 C CB 1.397 29.128 27.740 -0.014 0.000 2.206 141 C HN 0.972 nan 8.230 nan 0.000 0.485 142 D N 1.908 122.368 120.400 0.100 0.000 2.470 142 D HA 0.214 4.856 4.640 0.003 0.000 0.233 142 D C 0.584 176.875 176.300 -0.014 0.000 1.372 142 D CA -0.293 53.760 54.000 0.088 0.000 0.994 142 D CB 1.675 42.570 40.800 0.159 0.000 1.377 142 D HN 0.538 nan 8.370 nan 0.000 0.586 143 V N 1.835 121.708 119.914 -0.068 0.000 2.970 143 V HA -0.014 4.108 4.120 0.003 0.000 0.260 143 V C 1.709 177.756 176.094 -0.078 0.000 1.100 143 V CA 1.888 64.140 62.300 -0.080 0.000 1.122 143 V CB -1.130 30.622 31.823 -0.117 0.000 0.721 143 V HN 0.658 nan 8.190 nan 0.000 0.483 144 T N -2.769 111.734 114.554 -0.085 0.000 3.160 144 T HA 0.098 4.450 4.350 0.003 0.000 0.257 144 T C 0.758 175.433 174.700 -0.041 0.000 1.147 144 T CA 0.180 62.236 62.100 -0.072 0.000 1.064 144 T CB -0.283 68.532 68.868 -0.089 0.000 0.949 144 T HN 0.552 nan 8.240 nan 0.000 0.526 145 Q N 1.403 121.187 119.800 -0.027 0.000 2.282 145 Q HA 0.388 4.730 4.340 0.003 0.000 0.260 145 Q C 1.237 177.231 176.000 -0.009 0.000 0.964 145 Q CA -0.048 55.750 55.803 -0.009 0.000 0.880 145 Q CB 1.920 30.663 28.738 0.009 0.000 1.286 145 Q HN 0.387 nan 8.270 nan 0.000 0.445 146 S N 2.471 118.168 115.700 -0.006 0.000 2.419 146 S HA -0.183 4.289 4.470 0.003 0.000 0.235 146 S C 0.302 174.899 174.600 -0.005 0.000 1.019 146 S CA 1.220 59.416 58.200 -0.006 0.000 0.982 146 S CB 0.178 63.375 63.200 -0.005 0.000 0.789 146 S HN 0.595 nan 8.310 nan 0.000 0.490 147 Q N 1.336 121.134 119.800 -0.002 0.000 2.506 147 Q HA 0.345 4.687 4.340 0.003 0.000 0.242 147 Q C -2.267 173.733 176.000 0.000 0.000 1.060 147 Q CA -2.218 53.584 55.803 -0.001 0.000 0.826 147 Q CB 1.730 30.468 28.738 0.000 0.000 1.169 147 Q HN 0.331 nan 8.270 nan 0.000 0.521 148 P HA -0.121 nan 4.420 nan 0.000 0.226 148 P C 0.440 177.741 177.300 0.002 0.000 1.153 148 P CA 1.013 64.111 63.100 -0.004 0.000 0.777 148 P CB 0.326 32.016 31.700 -0.017 0.000 0.794 149 L N -2.306 118.915 121.223 -0.003 0.000 2.700 149 L HA 0.320 4.662 4.340 0.003 0.000 0.234 149 L C 1.535 178.404 176.870 -0.002 0.000 1.156 149 L CA -0.024 54.813 54.840 -0.006 0.000 0.946 149 L CB -0.950 41.101 42.059 -0.012 0.000 1.216 149 L HN 0.062 nan 8.230 nan 0.000 0.493 150 G N 1.462 110.264 108.800 0.003 0.000 2.614 150 G HA2 -0.441 3.521 3.960 0.003 0.000 0.303 150 G HA3 -0.441 3.521 3.960 0.003 0.000 0.303 150 G C 0.822 175.722 174.900 -0.000 0.000 1.270 150 G CA 0.426 45.528 45.100 0.003 0.000 0.988 150 G HN 0.389 nan 8.290 nan 0.000 0.551 151 A N -0.699 122.121 122.820 -0.001 0.000 2.251 151 A HA 0.554 4.876 4.320 0.003 0.000 0.209 151 A C 1.178 178.761 177.584 -0.003 0.000 1.187 151 A CA 1.216 53.252 52.037 -0.001 0.000 0.823 151 A CB -0.097 18.903 19.000 -0.001 0.000 0.846 151 A HN 1.445 nan 8.150 nan 0.000 0.486 152 V N 2.646 122.557 119.914 -0.005 0.000 2.450 152 V HA 0.127 4.249 4.120 0.003 0.000 0.281 152 V C -2.228 173.863 176.094 -0.005 0.000 1.019 152 V CA -0.892 61.405 62.300 -0.006 0.000 1.062 152 V CB 0.153 31.971 31.823 -0.009 0.000 0.979 152 V HN 0.334 nan 8.190 nan 0.000 0.477 153 P HA 0.578 nan 4.420 nan 0.000 0.281 153 P C -0.811 176.488 177.300 -0.002 0.000 1.252 153 P CA -0.254 62.844 63.100 -0.002 0.000 0.778 153 P CB 0.784 32.483 31.700 -0.002 0.000 0.895 154 L N 3.920 125.143 121.223 -0.001 0.000 2.466 154 L HA 0.499 4.841 4.340 0.003 0.000 0.258 154 L C -2.222 174.651 176.870 0.005 0.000 0.973 154 L CA -2.134 52.706 54.840 0.001 0.000 0.826 154 L CB 2.313 44.371 42.059 -0.002 0.000 1.372 154 L HN 0.282 nan 8.230 nan 0.000 0.409 155 P HA 0.220 nan 4.420 nan 0.000 0.269 155 P C -2.627 174.683 177.300 0.017 0.000 1.215 155 P CA -1.075 62.032 63.100 0.013 0.000 0.780 155 P CB -0.413 31.298 31.700 0.018 0.000 0.898 156 P HA 0.064 nan 4.420 nan 0.000 0.263 156 P C -0.392 176.930 177.300 0.037 0.000 1.175 156 P CA 0.587 63.700 63.100 0.021 0.000 0.761 156 P CB 0.195 31.905 31.700 0.016 0.000 0.794 157 A N 2.754 125.600 122.820 0.043 0.000 2.293 157 A HA 0.234 4.556 4.320 0.003 0.000 0.302 157 A C 0.971 178.620 177.584 0.108 0.000 1.119 157 A CA -0.344 51.733 52.037 0.065 0.000 0.823 157 A CB 0.369 19.390 19.000 0.034 0.000 1.097 157 A HN 0.507 nan 8.150 nan 0.000 0.491 158 D N -0.618 119.895 120.400 0.188 0.000 2.305 158 D HA 0.072 4.714 4.640 0.003 0.000 0.206 158 D C -0.010 176.524 176.300 0.389 0.000 0.974 158 D CA 1.019 55.196 54.000 0.295 0.000 0.871 158 D CB 0.424 41.488 40.800 0.440 0.000 0.947 158 D HN 0.436 nan 8.370 nan 0.000 0.516 159 C N 0.587 120.030 119.300 0.237 0.000 2.880 159 C HA 0.530 4.992 4.460 0.003 0.000 0.320 159 C C -1.095 173.890 174.990 -0.008 0.000 1.176 159 C CA -0.539 58.574 59.018 0.158 0.000 1.390 159 C CB 1.228 28.964 27.740 -0.007 0.000 1.846 159 C HN -0.120 nan 8.230 nan 0.000 0.478 160 V N 6.069 126.009 119.914 0.042 0.000 2.378 160 V HA 0.528 4.650 4.120 0.003 0.000 0.288 160 V C -0.252 175.825 176.094 -0.029 0.000 1.016 160 V CA -0.341 61.948 62.300 -0.018 0.000 0.840 160 V CB 1.324 33.153 31.823 0.010 0.000 0.994 160 V HN 0.793 nan 8.190 nan 0.000 0.431 161 L N 4.897 126.077 121.223 -0.072 0.000 2.334 161 L HA 0.847 5.189 4.340 0.003 0.000 0.275 161 L C -0.099 176.718 176.870 -0.089 0.000 1.036 161 L CA 0.598 55.406 54.840 -0.054 0.000 0.807 161 L CB 2.145 44.183 42.059 -0.035 0.000 1.231 161 L HN 0.609 nan 8.230 nan 0.000 0.438 162 S N 1.471 117.118 115.700 -0.087 0.000 2.689 162 S HA 0.593 5.065 4.470 0.003 0.000 0.274 162 S C -1.081 173.461 174.600 -0.097 0.000 1.176 162 S CA -0.316 57.823 58.200 -0.103 0.000 1.014 162 S CB 0.722 63.859 63.200 -0.106 0.000 1.071 162 S HN 0.886 nan 8.310 nan 0.000 0.478 163 T N 2.404 116.902 114.554 -0.093 0.000 2.791 163 T HA 0.611 4.963 4.350 0.003 0.000 0.288 163 T C 0.588 175.273 174.700 -0.026 0.000 0.999 163 T CA -0.748 61.321 62.100 -0.052 0.000 0.952 163 T CB 0.527 69.392 68.868 -0.004 0.000 0.938 163 T HN 0.869 nan 8.240 nan 0.000 0.444 164 L N 0.705 121.901 121.223 -0.046 0.000 4.291 164 L HA -0.241 4.101 4.340 0.003 0.000 0.413 164 L C 1.475 178.288 176.870 -0.095 0.000 1.162 164 L CA 0.474 55.280 54.840 -0.057 0.000 0.961 164 L CB -2.413 39.650 42.059 0.008 0.000 2.095 164 L HN 0.900 nan 8.230 nan 0.000 0.838 165 C N -0.762 118.494 119.300 -0.074 0.000 2.378 165 C HA 0.212 4.674 4.460 0.003 0.000 0.389 165 C C 2.413 177.379 174.990 -0.040 0.000 1.394 165 C CA 0.672 59.632 59.018 -0.097 0.000 2.275 165 C CB -0.353 27.308 27.740 -0.132 0.000 2.567 165 C HN 0.510 nan 8.230 nan 0.000 0.556 166 L N 1.283 122.504 121.223 -0.002 0.000 2.093 166 L HA -0.056 4.286 4.340 0.003 0.000 0.208 166 L C 2.174 179.176 176.870 0.221 0.000 1.085 166 L CA 1.734 56.583 54.840 0.014 0.000 0.755 166 L CB -0.823 41.143 42.059 -0.155 0.000 0.904 166 L HN 0.330 nan 8.230 nan 0.000 0.435 167 D N 0.380 120.959 120.400 0.298 0.000 2.182 167 D HA -0.160 4.482 4.640 0.003 0.000 0.201 167 D C 2.127 178.659 176.300 0.386 0.000 0.986 167 D CA 1.515 55.717 54.000 0.335 0.000 0.847 167 D CB 0.108 41.064 40.800 0.259 0.000 0.942 167 D HN 0.339 nan 8.370 nan 0.000 0.467 168 A N 0.151 123.147 122.820 0.294 0.000 1.984 168 A HA 0.292 4.614 4.320 0.003 0.000 0.214 168 A C 2.149 179.970 177.584 0.395 0.000 1.173 168 A CA 1.194 53.485 52.037 0.424 0.000 0.673 168 A CB -0.165 19.037 19.000 0.337 0.000 0.830 168 A HN 0.188 nan 8.150 nan 0.000 0.453 169 A N -1.356 121.540 122.820 0.127 0.000 2.016 169 A HA 0.149 4.471 4.320 0.003 0.000 0.217 169 A C 0.839 178.412 177.584 -0.019 0.000 1.162 169 A CA 0.919 52.944 52.037 -0.020 0.000 0.662 169 A CB -0.546 18.370 19.000 -0.140 0.000 0.812 169 A HN 0.497 nan 8.150 nan 0.000 0.450 170 C N 0.321 119.606 119.300 -0.024 0.000 2.264 170 C HA 0.464 4.926 4.460 0.003 0.000 0.322 170 C C -1.668 172.975 174.990 -0.578 0.000 1.210 170 C CA -0.988 57.933 59.018 -0.162 0.000 1.539 170 C CB 0.924 28.695 27.740 0.052 0.000 2.167 170 C HN 0.358 nan 8.230 nan 0.000 0.463 171 P HA -0.016 nan 4.420 nan 0.000 0.226 171 P C -0.103 176.842 177.300 -0.592 0.000 1.153 171 P CA 1.499 63.821 63.100 -1.296 0.000 0.777 171 P CB 0.102 31.438 31.700 -0.608 0.000 0.794 172 D N -4.020 116.207 120.400 -0.289 0.000 2.665 172 D HA 0.098 4.740 4.640 0.003 0.000 0.287 172 D C 0.435 176.710 176.300 -0.041 0.000 1.266 172 D CA -0.816 53.112 54.000 -0.119 0.000 0.830 172 D CB -0.069 40.686 40.800 -0.074 0.000 1.356 172 D HN -0.348 nan 8.370 nan 0.000 0.437 173 L N 0.103 121.308 121.223 -0.029 0.000 2.046 173 L HA 0.107 4.449 4.340 0.003 0.000 0.208 173 L C -1.026 175.879 176.870 0.058 0.000 1.077 173 L CA 1.871 56.709 54.840 -0.003 0.000 0.747 173 L CB -1.611 40.419 42.059 -0.047 0.000 0.896 173 L HN 0.438 nan 8.230 nan 0.000 0.432 174 P HA -0.140 nan 4.420 nan 0.000 0.215 174 P C 1.644 178.963 177.300 0.032 0.000 1.157 174 P CA 1.871 64.987 63.100 0.027 0.000 0.874 174 P CB -0.151 31.552 31.700 0.005 0.000 0.790 175 T N -1.759 112.802 114.554 0.012 0.000 2.746 175 T HA -0.212 4.140 4.350 0.003 0.000 0.267 175 T C 1.662 176.377 174.700 0.025 0.000 1.039 175 T CA 1.283 63.379 62.100 -0.007 0.000 1.142 175 T CB -1.100 67.733 68.868 -0.058 0.000 0.866 175 T HN 0.125 nan 8.240 nan 0.000 0.444 176 Y N 0.566 120.829 120.300 -0.061 0.000 2.145 176 Y HA -0.204 4.348 4.550 0.004 0.000 0.286 176 Y C 2.823 178.716 175.900 -0.010 0.000 1.145 176 Y CA 1.188 59.265 58.100 -0.038 0.000 1.148 176 Y CB -0.684 37.757 38.460 -0.031 0.000 0.981 176 Y HN 0.286 nan 8.280 nan 0.000 0.507 177 C N 1.463 120.901 119.300 0.231 0.000 2.429 177 C HA -0.146 4.316 4.460 0.003 0.000 0.277 177 C C 2.785 177.809 174.990 0.056 0.000 1.262 177 C CA 1.458 60.566 59.018 0.151 0.000 1.733 177 C CB -1.239 26.580 27.740 0.132 0.000 2.010 177 C HN 0.594 nan 8.230 nan 0.000 0.483 178 R N 0.817 121.335 120.500 0.029 0.000 2.081 178 R HA -0.084 4.258 4.340 0.003 0.000 0.235 178 R C 2.494 178.779 176.300 -0.025 0.000 1.131 178 R CA 1.568 57.669 56.100 0.002 0.000 0.960 178 R CB -0.664 29.633 30.300 -0.005 0.000 0.856 178 R HN 0.606 nan 8.270 nan 0.000 0.436 179 A N 1.525 124.302 122.820 -0.072 0.000 1.908 179 A HA -0.153 4.169 4.320 0.003 0.000 0.218 179 A C 2.207 179.727 177.584 -0.106 0.000 1.181 179 A CA 1.306 53.271 52.037 -0.119 0.000 0.627 179 A CB -0.554 18.318 19.000 -0.213 0.000 0.818 179 A HN 0.188 nan 8.150 nan 0.000 0.445 180 L N -1.358 119.798 121.223 -0.112 0.000 2.141 180 L HA -0.138 4.204 4.340 0.003 0.000 0.209 180 L C 2.834 179.807 176.870 0.172 0.000 1.094 180 L CA 1.150 55.981 54.840 -0.014 0.000 0.763 180 L CB -0.411 41.640 42.059 -0.013 0.000 0.908 180 L HN 0.351 nan 8.230 nan 0.000 0.437 181 R N -0.181 120.383 120.500 0.108 0.000 2.092 181 R HA -0.090 4.252 4.340 0.003 0.000 0.231 181 R C 2.052 178.376 176.300 0.039 0.000 1.119 181 R CA 1.154 57.296 56.100 0.069 0.000 0.970 181 R CB -0.362 29.952 30.300 0.024 0.000 0.864 181 R HN 0.402 nan 8.270 nan 0.000 0.440 182 N N 1.079 119.790 118.700 0.018 0.000 2.120 182 N HA -0.123 4.619 4.740 0.003 0.000 0.188 182 N C 1.863 177.383 175.510 0.015 0.000 1.024 182 N CA 1.105 54.157 53.050 0.003 0.000 0.852 182 N CB -0.245 38.232 38.487 -0.017 0.000 1.003 182 N HN 0.203 nan 8.380 nan 0.000 0.424 183 L N 0.141 121.380 121.223 0.028 0.000 2.191 183 L HA -0.040 4.302 4.340 0.003 0.000 0.212 183 L C 2.305 179.233 176.870 0.096 0.000 1.103 183 L CA 1.070 55.934 54.840 0.039 0.000 0.769 183 L CB -0.881 41.185 42.059 0.012 0.000 0.908 183 L HN 0.211 nan 8.230 nan 0.000 0.438 184 G N -0.035 108.851 108.800 0.143 0.000 2.448 184 G HA2 -0.255 3.707 3.960 0.003 0.000 0.219 184 G HA3 -0.255 3.707 3.960 0.003 0.000 0.219 184 G C 1.758 176.672 174.900 0.024 0.000 1.127 184 G CA 0.936 46.101 45.100 0.107 0.000 0.766 184 G HN 0.521 nan 8.290 nan 0.000 0.552 185 S N 0.163 115.872 115.700 0.015 0.000 2.481 185 S HA 0.111 4.583 4.470 0.003 0.000 0.231 185 S C 2.028 176.631 174.600 0.006 0.000 0.996 185 S CA 0.484 58.684 58.200 -0.001 0.000 0.942 185 S CB -0.183 63.015 63.200 -0.004 0.000 0.768 185 S HN 0.287 nan 8.310 nan 0.000 0.520 186 L N 0.296 121.530 121.223 0.017 0.000 2.567 186 L HA 0.418 4.760 4.340 0.003 0.000 0.225 186 L C 0.489 177.374 176.870 0.025 0.000 1.119 186 L CA 0.085 54.934 54.840 0.015 0.000 0.871 186 L CB -0.147 41.918 42.059 0.010 0.000 1.036 186 L HN 0.250 nan 8.230 nan 0.000 0.459 187 L N 0.551 121.795 121.223 0.035 0.000 2.322 187 L HA 0.313 4.655 4.340 0.003 0.000 0.279 187 L C 0.250 177.131 176.870 0.018 0.000 1.036 187 L CA -0.585 54.282 54.840 0.045 0.000 0.807 187 L CB 1.581 43.690 42.059 0.083 0.000 1.226 187 L HN 0.037 nan 8.230 nan 0.000 0.433 188 K N 3.448 123.859 120.400 0.018 0.000 2.440 188 K HA 0.114 4.436 4.320 0.003 0.000 0.270 188 K C -2.224 174.361 176.600 -0.025 0.000 0.980 188 K CA -1.291 54.995 56.287 -0.003 0.000 0.953 188 K CB -0.074 32.427 32.500 0.002 0.000 0.925 188 K HN 0.325 nan 8.250 nan 0.000 0.497 189 P HA -0.091 nan 4.420 nan 0.000 0.267 189 P C 0.555 177.810 177.300 -0.076 0.000 1.200 189 P CA 0.521 63.586 63.100 -0.059 0.000 0.772 189 P CB 0.495 32.164 31.700 -0.052 0.000 0.855 190 G N 1.541 110.284 108.800 -0.095 0.000 2.196 190 G HA2 -0.223 3.739 3.960 0.003 0.000 0.268 190 G HA3 -0.223 3.739 3.960 0.003 0.000 0.268 190 G C 0.635 175.379 174.900 -0.259 0.000 0.975 190 G CA 0.129 45.137 45.100 -0.154 0.000 0.648 190 G HN 0.923 nan 8.290 nan 0.000 0.538 191 G N -0.523 108.192 108.800 -0.141 0.000 2.554 191 G HA2 0.448 4.410 3.960 0.003 0.000 0.238 191 G HA3 0.448 4.410 3.960 0.003 0.000 0.238 191 G C -0.064 174.776 174.900 -0.099 0.000 1.259 191 G CA -0.389 44.650 45.100 -0.102 0.000 0.843 191 G HN 0.246 nan 8.290 nan 0.000 0.582 192 F N -0.037 120.014 119.950 0.167 0.000 2.412 192 F HA 0.373 4.902 4.527 0.003 0.000 0.348 192 F C 0.431 176.304 175.800 0.120 0.000 1.102 192 F CA -0.516 57.581 58.000 0.161 0.000 1.196 192 F CB 1.631 40.747 39.000 0.193 0.000 1.144 192 F HN 0.218 nan 8.300 nan 0.000 0.541 193 L N 4.510 125.905 121.223 0.286 0.000 2.325 193 L HA 0.674 5.016 4.340 0.003 0.000 0.281 193 L C -1.219 175.678 176.870 0.044 0.000 1.004 193 L CA -0.428 54.449 54.840 0.061 0.000 0.823 193 L CB 1.340 43.244 42.059 -0.258 0.000 1.236 193 L HN 0.327 nan 8.230 nan 0.000 0.415 194 V N 6.935 126.862 119.914 0.022 0.000 2.378 194 V HA 0.527 4.649 4.120 0.003 0.000 0.288 194 V C -0.127 175.938 176.094 -0.049 0.000 1.016 194 V CA -0.359 61.937 62.300 -0.007 0.000 0.840 194 V CB 1.445 33.266 31.823 -0.002 0.000 0.994 194 V HN 0.603 nan 8.190 nan 0.000 0.431 195 I N 5.838 126.360 120.570 -0.079 0.000 2.466 195 I HA 0.556 4.728 4.170 0.003 0.000 0.289 195 I C -0.511 175.474 176.117 -0.219 0.000 1.026 195 I CA -0.406 60.844 61.300 -0.084 0.000 1.078 195 I CB 2.064 40.087 38.000 0.038 0.000 1.249 195 I HN 0.437 nan 8.210 nan 0.000 0.429 196 M N 5.453 124.871 119.600 -0.304 0.000 2.326 196 M HA 0.559 5.041 4.480 0.003 0.000 0.306 196 M C -1.419 174.518 176.300 -0.605 0.000 1.054 196 M CA -0.493 54.498 55.300 -0.516 0.000 0.922 196 M CB 2.317 34.775 32.600 -0.237 0.000 1.632 196 M HN 0.421 nan 8.290 nan 0.000 0.436 197 D N 0.945 120.691 120.400 -1.091 0.000 2.692 197 D HA 0.632 5.274 4.640 0.003 0.000 0.290 197 D C -1.517 174.559 176.300 -0.375 0.000 1.281 197 D CA -0.304 53.336 54.000 -0.599 0.000 0.804 197 D CB 2.123 42.758 40.800 -0.275 0.000 1.331 197 D HN 0.698 nan 8.370 nan 0.000 0.432 198 A N 0.766 123.583 122.820 -0.005 0.000 2.340 198 A HA 0.623 4.945 4.320 0.003 0.000 0.268 198 A C -0.306 177.430 177.584 0.253 0.000 1.100 198 A CA -0.185 51.934 52.037 0.136 0.000 0.803 198 A CB 0.224 19.324 19.000 0.166 0.000 1.043 198 A HN 0.421 nan 8.150 nan 0.000 0.488 199 L N 1.677 123.040 121.223 0.233 0.000 2.309 199 L HA 0.375 4.717 4.340 0.003 0.000 0.282 199 L C 0.441 177.380 176.870 0.115 0.000 1.036 199 L CA -0.656 54.306 54.840 0.203 0.000 0.806 199 L CB 1.213 43.386 42.059 0.190 0.000 1.220 199 L HN 0.945 nan 8.230 nan 0.000 0.429 200 K N 0.666 121.116 120.400 0.083 0.000 3.077 200 K HA -0.181 4.141 4.320 0.003 0.000 0.264 200 K C -0.181 176.443 176.600 0.040 0.000 1.008 200 K CA 0.367 56.684 56.287 0.051 0.000 0.740 200 K CB -0.924 31.598 32.500 0.036 0.000 1.273 200 K HN 0.502 nan 8.250 nan 0.000 0.477 201 S N 0.055 115.787 115.700 0.052 0.000 2.449 201 S HA 0.412 4.884 4.470 0.003 0.000 0.310 201 S C 0.782 175.399 174.600 0.027 0.000 1.096 201 S CA -0.132 58.070 58.200 0.002 0.000 1.095 201 S CB 1.376 64.598 63.200 0.037 0.000 1.007 201 S HN 0.332 nan 8.310 nan 0.000 0.474 202 S N 3.276 118.953 115.700 -0.038 0.000 2.540 202 S HA 0.330 4.802 4.470 0.003 0.000 0.222 202 S C -0.156 174.518 174.600 0.124 0.000 1.008 202 S CA -0.377 57.868 58.200 0.076 0.000 0.939 202 S CB -0.171 63.097 63.200 0.113 0.000 0.865 202 S HN 0.859 nan 8.310 nan 0.000 0.499 203 Y N -0.675 119.682 120.300 0.096 0.000 2.624 203 Y HA 0.751 5.303 4.550 0.003 0.000 0.334 203 Y C -1.257 174.765 175.900 0.204 0.000 1.155 203 Y CA -2.384 55.759 58.100 0.073 0.000 1.046 203 Y CB 0.367 38.815 38.460 -0.020 0.000 1.316 203 Y HN 0.199 nan 8.280 nan 0.000 0.457 204 Y N 0.728 121.204 120.300 0.293 0.000 2.553 204 Y HA 0.848 5.399 4.550 0.003 0.000 0.347 204 Y C -1.341 174.792 175.900 0.389 0.000 1.019 204 Y CA -1.876 56.373 58.100 0.249 0.000 1.032 204 Y CB 1.742 40.227 38.460 0.042 0.000 1.284 204 Y HN 0.582 nan 8.280 nan 0.000 0.466 205 M N 4.002 123.822 119.600 0.367 0.000 2.363 205 M HA 0.449 4.931 4.480 0.003 0.000 0.343 205 M C -1.084 175.399 176.300 0.304 0.000 1.165 205 M CA -0.740 54.700 55.300 0.234 0.000 1.046 205 M CB 1.538 34.234 32.600 0.159 0.000 1.648 205 M HN 0.775 nan 8.290 nan 0.000 0.452 206 I N 2.223 122.928 120.570 0.226 0.000 2.460 206 I HA 0.447 4.619 4.170 0.003 0.000 0.277 206 I C 1.035 177.198 176.117 0.077 0.000 1.057 206 I CA -0.143 61.257 61.300 0.167 0.000 1.179 206 I CB 0.525 38.567 38.000 0.070 0.000 1.329 206 I HN 1.005 nan 8.210 nan 0.000 0.478 207 G N 5.107 113.914 108.800 0.011 0.000 2.595 207 G HA2 -0.363 3.599 3.960 0.003 0.000 0.297 207 G HA3 -0.363 3.599 3.960 0.003 0.000 0.297 207 G C 0.670 175.563 174.900 -0.010 0.000 1.181 207 G CA 0.600 45.691 45.100 -0.016 0.000 0.963 207 G HN 0.545 nan 8.290 nan 0.000 0.541 208 E N 0.608 120.801 120.200 -0.013 0.000 2.538 208 E HA 0.385 4.737 4.350 0.003 0.000 0.207 208 E C 0.783 177.348 176.600 -0.058 0.000 1.002 208 E CA 0.247 56.624 56.400 -0.038 0.000 0.952 208 E CB 0.328 30.002 29.700 -0.042 0.000 1.031 208 E HN 0.397 nan 8.360 nan 0.000 0.476 209 Q N 1.205 120.994 119.800 -0.018 0.000 2.294 209 Q HA 0.215 4.557 4.340 0.003 0.000 0.257 209 Q C -0.930 175.013 176.000 -0.095 0.000 0.955 209 Q CA -0.064 55.700 55.803 -0.066 0.000 0.936 209 Q CB 0.867 29.659 28.738 0.090 0.000 1.188 209 Q HN -0.134 nan 8.270 nan 0.000 0.420 210 K N 4.040 124.254 120.400 -0.309 0.000 2.234 210 K HA 0.327 4.649 4.320 0.003 0.000 0.277 210 K C -1.242 175.042 176.600 -0.527 0.000 1.038 210 K CA -0.336 55.772 56.287 -0.299 0.000 0.888 210 K CB 0.469 32.778 32.500 -0.318 0.000 1.091 210 K HN 0.512 nan 8.250 nan 0.000 0.467 211 F N 1.360 121.061 119.950 -0.414 0.000 2.469 211 F HA 0.251 4.779 4.527 0.002 0.000 0.332 211 F C 0.709 176.310 175.800 -0.332 0.000 1.103 211 F CA -0.704 57.011 58.000 -0.475 0.000 0.979 211 F CB 1.932 40.488 39.000 -0.741 0.000 1.137 211 F HN 0.368 nan 8.300 nan 0.000 0.463 212 S N 1.451 117.029 115.700 -0.204 0.000 2.563 212 S HA 0.198 4.670 4.470 0.003 0.000 0.284 212 S C -0.064 174.465 174.600 -0.118 0.000 1.331 212 S CA -0.223 57.716 58.200 -0.436 0.000 1.047 212 S CB 0.853 63.210 63.200 -1.405 0.000 0.859 212 S HN 0.582 nan 8.310 nan 0.000 0.514 213 S N 1.389 117.102 115.700 0.022 0.000 2.536 213 S HA 0.492 4.964 4.470 0.003 0.000 0.287 213 S C -0.953 173.908 174.600 0.435 0.000 1.101 213 S CA -0.822 57.568 58.200 0.316 0.000 0.950 213 S CB 0.766 64.149 63.200 0.304 0.000 1.056 213 S HN 0.531 nan 8.310 nan 0.000 0.481 214 L N 6.115 127.701 121.223 0.605 0.000 2.433 214 L HA 0.437 4.779 4.340 0.003 0.000 0.275 214 L C -2.250 174.744 176.870 0.206 0.000 1.128 214 L CA -1.421 53.657 54.840 0.398 0.000 0.875 214 L CB 0.523 42.718 42.059 0.226 0.000 1.171 214 L HN 0.414 nan 8.230 nan 0.000 0.463 215 P HA 0.157 nan 4.420 nan 0.000 0.220 215 P C -0.775 176.543 177.300 0.031 0.000 1.806 215 P CA -0.017 63.136 63.100 0.088 0.000 0.976 215 P CB -0.219 31.530 31.700 0.082 0.000 1.952 216 L N 0.480 121.700 121.223 -0.004 0.000 2.371 216 L HA 0.469 4.811 4.340 0.003 0.000 0.272 216 L C 1.381 178.223 176.870 -0.046 0.000 1.124 216 L CA -0.290 54.500 54.840 -0.083 0.000 0.816 216 L CB 0.684 42.610 42.059 -0.221 0.000 1.129 216 L HN 0.216 nan 8.230 nan 0.000 0.448 217 G N 1.095 109.853 108.800 -0.070 0.000 2.535 217 G HA2 0.184 4.146 3.960 0.003 0.000 0.303 217 G HA3 0.184 4.146 3.960 0.003 0.000 0.303 217 G C 0.696 175.523 174.900 -0.121 0.000 1.237 217 G CA -0.505 44.559 45.100 -0.060 0.000 0.986 217 G HN 0.695 nan 8.290 nan 0.000 0.494 218 R N -0.359 120.076 120.500 -0.109 0.000 2.117 218 R HA -0.126 4.216 4.340 0.003 0.000 0.243 218 R C 2.093 178.204 176.300 -0.315 0.000 1.143 218 R CA 2.025 58.010 56.100 -0.192 0.000 0.968 218 R CB -0.201 29.999 30.300 -0.167 0.000 0.863 218 R HN 0.628 nan 8.270 nan 0.000 0.444 219 E N -0.389 119.676 120.200 -0.226 0.000 2.158 219 E HA 0.015 4.367 4.350 0.003 0.000 0.191 219 E C 1.764 178.255 176.600 -0.181 0.000 0.982 219 E CA 1.113 57.386 56.400 -0.212 0.000 0.823 219 E CB -0.153 29.459 29.700 -0.147 0.000 0.766 219 E HN 0.406 nan 8.360 nan 0.000 0.468 220 A N 0.499 123.217 122.820 -0.170 0.000 1.929 220 A HA -0.097 4.225 4.320 0.003 0.000 0.216 220 A C 2.373 179.837 177.584 -0.199 0.000 1.176 220 A CA 1.004 52.942 52.037 -0.166 0.000 0.628 220 A CB -0.533 18.366 19.000 -0.168 0.000 0.816 220 A HN 0.143 nan 8.150 nan 0.000 0.444 221 V N -0.049 119.716 119.914 -0.248 0.000 2.307 221 V HA -0.232 3.890 4.120 0.003 0.000 0.245 221 V C 2.501 178.560 176.094 -0.058 0.000 1.045 221 V CA 2.142 64.301 62.300 -0.235 0.000 1.024 221 V CB -0.669 30.861 31.823 -0.488 0.000 0.651 221 V HN 0.599 nan 8.190 nan 0.000 0.449 222 E N -0.009 120.129 120.200 -0.104 0.000 2.058 222 E HA -0.250 4.102 4.350 0.003 0.000 0.194 222 E C 2.366 178.953 176.600 -0.021 0.000 0.997 222 E CA 1.438 57.795 56.400 -0.071 0.000 0.801 222 E CB -0.282 29.262 29.700 -0.260 0.000 0.746 222 E HN 0.549 nan 8.360 nan 0.000 0.450 223 A N 1.519 124.306 122.820 -0.054 0.000 1.896 223 A HA -0.277 4.045 4.320 0.003 0.000 0.220 223 A C 2.397 180.001 177.584 0.033 0.000 1.206 223 A CA 2.600 54.626 52.037 -0.018 0.000 0.647 223 A CB -0.886 18.089 19.000 -0.042 0.000 0.828 223 A HN 0.364 nan 8.150 nan 0.000 0.455 224 A N -1.237 121.615 122.820 0.053 0.000 1.969 224 A HA 0.105 4.427 4.320 0.003 0.000 0.218 224 A C 2.238 179.931 177.584 0.181 0.000 1.169 224 A CA 1.663 53.785 52.037 0.142 0.000 0.635 224 A CB -0.734 18.420 19.000 0.257 0.000 0.810 224 A HN 0.403 nan 8.150 nan 0.000 0.445 225 V N 0.020 120.032 119.914 0.164 0.000 2.283 225 V HA -0.240 3.882 4.120 0.003 0.000 0.243 225 V C 2.447 178.694 176.094 0.254 0.000 1.039 225 V CA 2.278 64.683 62.300 0.175 0.000 1.016 225 V CB -0.614 31.274 31.823 0.109 0.000 0.650 225 V HN 0.534 nan 8.190 nan 0.000 0.449 226 K N -0.282 120.218 120.400 0.166 0.000 2.009 226 K HA -0.195 4.127 4.320 0.003 0.000 0.210 226 K C 2.182 178.847 176.600 0.108 0.000 1.049 226 K CA 1.592 57.958 56.287 0.132 0.000 0.929 226 K CB -0.229 32.316 32.500 0.074 0.000 0.714 226 K HN 0.381 nan 8.250 nan 0.000 0.440 227 E N 0.247 120.502 120.200 0.092 0.000 2.204 227 E HA -0.133 4.219 4.350 0.003 0.000 0.195 227 E C 1.752 178.395 176.600 0.072 0.000 0.990 227 E CA 0.865 57.304 56.400 0.065 0.000 0.821 227 E CB -0.055 29.678 29.700 0.055 0.000 0.750 227 E HN 0.309 nan 8.360 nan 0.000 0.477 228 A N 0.152 123.054 122.820 0.137 0.000 2.209 228 A HA 0.198 4.520 4.320 0.003 0.000 0.212 228 A C 1.478 179.057 177.584 -0.007 0.000 1.158 228 A CA 1.084 53.208 52.037 0.146 0.000 0.742 228 A CB -0.140 19.043 19.000 0.305 0.000 0.790 228 A HN 0.256 nan 8.150 nan 0.000 0.472 229 G N -2.260 106.518 108.800 -0.037 0.000 2.226 229 G HA2 -0.164 3.798 3.960 0.003 0.000 0.176 229 G HA3 -0.164 3.798 3.960 0.003 0.000 0.176 229 G C -0.399 174.267 174.900 -0.390 0.000 1.042 229 G CA -0.050 44.921 45.100 -0.215 0.000 0.732 229 G HN 0.434 nan 8.290 nan 0.000 0.494 230 Y N -0.988 119.328 120.300 0.026 0.000 2.576 230 Y HA 0.781 5.332 4.550 0.003 0.000 0.346 230 Y C 0.443 176.370 175.900 0.044 0.000 1.018 230 Y CA -0.598 57.524 58.100 0.035 0.000 1.050 230 Y CB 2.288 40.780 38.460 0.052 0.000 1.280 230 Y HN 0.154 nan 8.280 nan 0.000 0.474 231 T N 2.839 117.525 114.554 0.220 0.000 2.792 231 T HA 0.582 4.934 4.350 0.003 0.000 0.280 231 T C -0.747 174.062 174.700 0.183 0.000 0.990 231 T CA -0.503 61.691 62.100 0.156 0.000 0.960 231 T CB 0.092 69.022 68.868 0.102 0.000 0.939 231 T HN 0.472 nan 8.240 nan 0.000 0.439 232 I N 5.353 126.023 120.570 0.167 0.000 2.416 232 I HA 0.222 4.394 4.170 0.003 0.000 0.288 232 I C 1.480 177.713 176.117 0.194 0.000 1.051 232 I CA -0.354 61.055 61.300 0.183 0.000 1.375 232 I CB 1.116 39.227 38.000 0.185 0.000 1.407 232 I HN 0.731 nan 8.210 nan 0.000 0.516 233 E N 6.337 126.681 120.200 0.240 0.000 2.057 233 E HA -0.013 4.339 4.350 0.003 0.000 0.190 233 E C -0.121 176.678 176.600 0.332 0.000 0.969 233 E CA 0.918 57.475 56.400 0.263 0.000 0.812 233 E CB 0.311 30.190 29.700 0.298 0.000 0.777 233 E HN 0.674 nan 8.360 nan 0.000 0.455 234 W N -0.207 121.153 121.300 0.100 0.000 3.031 234 W HA 0.660 5.321 4.660 0.003 0.000 0.337 234 W C -1.913 174.708 176.519 0.170 0.000 1.187 234 W CA -1.649 55.761 57.345 0.109 0.000 1.166 234 W CB 0.422 29.910 29.460 0.047 0.000 1.437 234 W HN -0.139 nan 8.180 nan 0.000 0.551 235 F N 3.192 123.061 119.950 -0.134 0.000 2.630 235 F HA 0.346 4.875 4.527 0.003 0.000 0.325 235 F C -1.056 174.595 175.800 -0.248 0.000 1.184 235 F CA -0.502 57.294 58.000 -0.340 0.000 1.011 235 F CB 1.508 40.415 39.000 -0.155 0.000 1.268 235 F HN 0.506 nan 8.300 nan 0.000 0.480 236 E N 4.213 124.215 120.200 -0.330 0.000 2.343 236 E HA 0.760 5.112 4.350 0.003 0.000 0.270 236 E C -2.178 174.474 176.600 0.086 0.000 0.895 236 E CA -0.881 55.519 56.400 -0.001 0.000 0.767 236 E CB 2.470 32.205 29.700 0.058 0.000 1.248 236 E HN 0.305 nan 8.360 nan 0.000 0.440 237 V N 3.757 123.777 119.914 0.176 0.000 2.577 237 V HA 0.456 4.578 4.120 0.003 0.000 0.303 237 V C -0.301 175.839 176.094 0.077 0.000 1.042 237 V CA -0.657 61.742 62.300 0.164 0.000 0.872 237 V CB 1.240 33.179 31.823 0.193 0.000 0.998 237 V HN 0.806 nan 8.190 nan 0.000 0.423 238 I N 2.263 122.831 120.570 -0.004 0.000 2.648 238 I HA 0.603 4.775 4.170 0.003 0.000 0.304 238 I C 1.064 177.135 176.117 -0.077 0.000 1.009 238 I CA -0.259 60.984 61.300 -0.095 0.000 1.114 238 I CB 2.473 40.272 38.000 -0.335 0.000 1.293 238 I HN 0.582 nan 8.210 nan 0.000 0.449 239 S N 1.806 117.467 115.700 -0.066 0.000 2.496 239 S HA -0.050 4.422 4.470 0.003 0.000 0.224 239 S C 0.988 175.547 174.600 -0.068 0.000 0.996 239 S CA 0.131 58.306 58.200 -0.042 0.000 0.927 239 S CB -0.329 62.857 63.200 -0.024 0.000 0.774 239 S HN 0.794 nan 8.310 nan 0.000 0.524 240 Q N 2.649 122.376 119.800 -0.121 0.000 2.239 240 Q HA 0.304 4.646 4.340 0.003 0.000 0.286 240 Q C -0.777 175.127 176.000 -0.159 0.000 1.102 240 Q CA 0.283 56.001 55.803 -0.143 0.000 0.936 240 Q CB 0.162 28.788 28.738 -0.185 0.000 1.127 240 Q HN 0.370 nan 8.270 nan 0.000 0.380 241 S N 3.254 118.886 115.700 -0.113 0.000 2.621 241 S HA 0.464 4.936 4.470 0.003 0.000 0.302 241 S C -0.932 173.613 174.600 -0.093 0.000 1.093 241 S CA -0.605 57.549 58.200 -0.077 0.000 1.017 241 S CB 0.475 63.680 63.200 0.008 0.000 1.077 241 S HN 0.563 nan 8.310 nan 0.000 0.517 242 Y N 1.258 121.562 120.300 0.006 0.000 2.335 242 Y HA 0.089 4.641 4.550 0.004 0.000 0.348 242 Y C 1.529 177.438 175.900 0.015 0.000 1.280 242 Y CA 0.310 58.425 58.100 0.024 0.000 1.504 242 Y CB 0.247 38.754 38.460 0.078 0.000 1.366 242 Y HN 0.488 nan 8.280 nan 0.000 0.621 243 S N 0.736 116.557 115.700 0.202 0.000 2.552 243 S HA -0.088 4.384 4.470 0.003 0.000 0.289 243 S C 1.238 175.915 174.600 0.129 0.000 1.304 243 S CA -0.057 58.210 58.200 0.111 0.000 1.063 243 S CB 0.532 63.770 63.200 0.062 0.000 0.848 243 S HN 0.738 nan 8.310 nan 0.000 0.499 244 S N 2.341 118.099 115.700 0.096 0.000 2.413 244 S HA -0.188 4.284 4.470 0.003 0.000 0.237 244 S C 2.226 176.911 174.600 0.142 0.000 1.044 244 S CA 1.893 60.159 58.200 0.110 0.000 1.024 244 S CB -0.537 62.712 63.200 0.082 0.000 0.829 244 S HN 0.994 nan 8.310 nan 0.000 0.475 245 T N -0.914 113.701 114.554 0.102 0.000 3.100 245 T HA 0.196 4.548 4.350 0.003 0.000 0.253 245 T C 1.466 176.226 174.700 0.100 0.000 1.118 245 T CA 0.250 62.401 62.100 0.086 0.000 1.058 245 T CB -0.123 68.763 68.868 0.029 0.000 0.953 245 T HN 0.292 nan 8.240 nan 0.000 0.515 246 M N 0.906 120.577 119.600 0.118 0.000 2.718 246 M HA 0.570 5.052 4.480 0.003 0.000 0.259 246 M C 1.000 177.430 176.300 0.216 0.000 1.240 246 M CA 0.224 55.603 55.300 0.131 0.000 1.210 246 M CB -0.397 32.228 32.600 0.041 0.000 1.281 246 M HN 0.353 nan 8.290 nan 0.000 0.515 247 A N 2.096 125.002 122.820 0.143 0.000 2.572 247 A HA 0.561 4.883 4.320 0.003 0.000 0.295 247 A C -0.622 176.911 177.584 -0.085 0.000 1.072 247 A CA -0.739 51.277 52.037 -0.035 0.000 0.691 247 A CB 0.853 19.799 19.000 -0.089 0.000 1.291 247 A HN 0.450 nan 8.150 nan 0.000 0.404 248 N N 1.662 120.119 118.700 -0.404 0.000 2.558 248 N HA 0.026 4.768 4.740 0.003 0.000 0.281 248 N C -0.639 174.811 175.510 -0.101 0.000 1.219 248 N CA -0.443 52.480 53.050 -0.212 0.000 0.942 248 N CB -0.240 38.073 38.487 -0.289 0.000 1.241 248 N HN 0.661 nan 8.380 nan 0.000 0.511 249 N N 0.029 118.728 118.700 -0.003 0.000 2.503 249 N HA 0.021 4.763 4.740 0.003 0.000 0.267 249 N C -0.610 174.935 175.510 0.058 0.000 1.214 249 N CA -0.036 53.050 53.050 0.060 0.000 0.959 249 N CB 0.888 39.473 38.487 0.163 0.000 1.142 249 N HN 0.190 nan 8.380 nan 0.000 0.455 250 E N 0.122 120.356 120.200 0.056 0.000 2.674 250 E HA 0.379 4.731 4.350 0.003 0.000 0.240 250 E C 0.242 176.869 176.600 0.045 0.000 1.213 250 E CA -0.565 55.861 56.400 0.043 0.000 1.357 250 E CB -0.234 29.487 29.700 0.036 0.000 1.467 250 E HN 0.872 nan 8.360 nan 0.000 0.448 251 G N 0.716 109.533 108.800 0.029 0.000 2.660 251 G HA2 -0.218 3.744 3.960 0.003 0.000 0.215 251 G HA3 -0.218 3.744 3.960 0.003 0.000 0.215 251 G C -0.896 174.022 174.900 0.030 0.000 1.345 251 G CA -0.894 44.205 45.100 -0.002 0.000 0.877 251 G HN 0.233 nan 8.290 nan 0.000 0.549 252 L N -0.665 120.564 121.223 0.009 0.000 2.415 252 L HA 0.875 5.217 4.340 0.003 0.000 0.256 252 L C -0.160 176.766 176.870 0.094 0.000 1.010 252 L CA -0.903 53.950 54.840 0.022 0.000 0.826 252 L CB 2.266 44.285 42.059 -0.066 0.000 1.405 252 L HN 1.024 nan 8.230 nan 0.000 0.410 253 F N -0.606 119.327 119.950 -0.028 0.000 2.593 253 F HA 0.947 5.476 4.527 0.003 0.000 0.320 253 F C -0.460 175.190 175.800 -0.251 0.000 1.060 253 F CA -0.802 57.108 58.000 -0.150 0.000 0.940 253 F CB 1.965 40.860 39.000 -0.175 0.000 1.268 253 F HN 0.396 nan 8.300 nan 0.000 0.475 254 S N 2.348 117.825 115.700 -0.372 0.000 2.549 254 S HA 0.887 5.359 4.470 0.003 0.000 0.280 254 S C -1.371 172.660 174.600 -0.948 0.000 1.109 254 S CA -0.729 57.141 58.200 -0.550 0.000 0.905 254 S CB 1.883 64.862 63.200 -0.367 0.000 1.081 254 S HN 1.428 nan 8.310 nan 0.000 0.477 255 L N -0.609 120.179 121.223 -0.726 0.000 2.424 255 L HA 0.978 5.320 4.340 0.003 0.000 0.258 255 L C -1.580 175.098 176.870 -0.321 0.000 0.995 255 L CA -0.949 53.416 54.840 -0.792 0.000 0.821 255 L CB 1.621 43.333 42.059 -0.578 0.000 1.383 255 L HN 0.508 nan 8.230 nan 0.000 0.410 256 V N 1.293 121.136 119.914 -0.119 0.000 2.540 256 V HA 0.985 5.107 4.120 0.003 0.000 0.302 256 V C 0.096 176.327 176.094 0.228 0.000 1.035 256 V CA 0.095 62.534 62.300 0.230 0.000 0.873 256 V CB 1.195 33.307 31.823 0.481 0.000 0.992 256 V HN 1.238 nan 8.190 nan 0.000 0.428 257 A N 4.788 127.740 122.820 0.220 0.000 2.498 257 A HA 0.956 5.278 4.320 0.003 0.000 0.298 257 A C -0.771 176.997 177.584 0.307 0.000 1.075 257 A CA -0.889 51.281 52.037 0.222 0.000 0.714 257 A CB 1.909 20.965 19.000 0.093 0.000 1.299 257 A HN 0.762 nan 8.150 nan 0.000 0.407 258 R N 0.569 121.230 120.500 0.267 0.000 2.664 258 R HA 0.451 4.793 4.340 0.003 0.000 0.286 258 R C -0.236 176.204 176.300 0.234 0.000 0.967 258 R CA -0.621 55.577 56.100 0.164 0.000 0.933 258 R CB 1.626 31.929 30.300 0.005 0.000 1.146 258 R HN 0.717 nan 8.270 nan 0.000 0.468 259 K N 3.023 123.506 120.400 0.140 0.000 2.368 259 K HA 0.163 4.485 4.320 0.003 0.000 0.282 259 K C -0.406 176.128 176.600 -0.109 0.000 1.035 259 K CA -0.126 56.102 56.287 -0.097 0.000 0.973 259 K CB 0.498 32.927 32.500 -0.119 0.000 0.957 259 K HN 0.416 nan 8.250 nan 0.000 0.474 260 L N 0.000 121.131 121.223 -0.153 0.000 2.949 260 L HA 0.000 4.342 4.340 0.003 0.000 0.249 260 L CA 0.000 54.785 54.840 -0.091 0.000 0.813 260 L CB 0.000 42.016 42.059 -0.072 0.000 0.961 260 L HN 0.000 nan 8.230 nan 0.000 0.502