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 2j3t_1_B DATA FIRST_RESID 2 DATA SEQUENCE ADTVLFEFLH TEMVAELWAH DPDPGPGGQK MSLSVLEGMG FRVGQALGER DATA SEQUENCE LPXXXXXFRE ELDVLKFLCK DLWVAVFQKQ MDSLRTNHQG TYVLQDNSFP DATA SEQUENCE LLLPMASGLQ YLEEAPKFLA FTCGLLRGAL YTLGIESVVT ASVAALPVCK DATA SEQUENCE FQVVIPKS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.577 177.584 -0.011 0.000 1.274 2 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 2 A CB 0.000 19.008 19.000 0.014 0.000 0.831 3 D N 2.070 122.464 120.400 -0.010 0.000 2.429 3 D HA -0.021 4.619 4.640 -0.000 0.000 0.233 3 D C 1.241 177.525 176.300 -0.026 0.000 1.202 3 D CA 1.222 55.209 54.000 -0.023 0.000 0.879 3 D CB 0.834 41.622 40.800 -0.021 0.000 1.212 3 D HN 0.508 nan 8.370 nan 0.000 0.465 4 T N 1.895 116.422 114.554 -0.045 0.000 2.684 4 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 4 T C 1.874 176.540 174.700 -0.056 0.000 1.036 4 T CA 2.095 64.171 62.100 -0.041 0.000 1.148 4 T CB -0.412 68.421 68.868 -0.059 0.000 0.863 4 T HN 0.554 nan 8.240 nan 0.000 0.436 5 V N 0.695 120.518 119.914 -0.153 0.000 2.469 5 V HA -0.117 4.003 4.120 -0.000 0.000 0.251 5 V C 2.283 178.200 176.094 -0.295 0.000 1.064 5 V CA 1.427 63.507 62.300 -0.368 0.000 1.066 5 V CB -1.298 30.248 31.823 -0.461 0.000 0.667 5 V HN 0.444 nan 8.190 nan 0.000 0.461 6 L N -0.983 120.200 121.223 -0.067 0.000 2.042 6 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 6 L C 2.543 179.458 176.870 0.075 0.000 1.076 6 L CA 2.518 57.386 54.840 0.046 0.000 0.749 6 L CB -0.723 41.374 42.059 0.064 0.000 0.893 6 L HN 0.489 nan 8.230 nan 0.000 0.432 7 F N 0.927 120.841 119.950 -0.059 0.000 2.146 7 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 7 F C 2.479 178.267 175.800 -0.020 0.000 1.096 7 F CA 1.767 59.740 58.000 -0.044 0.000 1.275 7 F CB -0.237 38.716 39.000 -0.079 0.000 1.008 7 F HN 0.056 nan 8.300 nan 0.000 0.480 8 E N -0.084 119.986 120.200 -0.215 0.000 2.038 8 E HA -0.255 4.095 4.350 -0.000 0.000 0.195 8 E C 2.390 178.916 176.600 -0.123 0.000 1.000 8 E CA 2.083 58.307 56.400 -0.293 0.000 0.803 8 E CB -0.534 28.987 29.700 -0.300 0.000 0.750 8 E HN 0.562 nan 8.360 nan 0.000 0.448 9 F N -0.064 119.825 119.950 -0.103 0.000 2.146 9 F HA -0.171 4.356 4.527 -0.000 0.000 0.298 9 F C 2.391 178.131 175.800 -0.100 0.000 1.096 9 F CA 0.008 57.963 58.000 -0.075 0.000 1.275 9 F CB -0.079 38.893 39.000 -0.047 0.000 1.008 9 F HN 0.186 nan 8.300 nan 0.000 0.480 10 L N 0.179 121.438 121.223 0.061 0.000 1.994 10 L HA -0.284 4.056 4.340 -0.000 0.000 0.208 10 L C 2.575 179.353 176.870 -0.152 0.000 1.071 10 L CA 1.997 56.811 54.840 -0.044 0.000 0.745 10 L CB -1.326 40.705 42.059 -0.046 0.000 0.892 10 L HN 0.185 nan 8.230 nan 0.000 0.431 11 H N -0.961 117.845 119.070 -0.440 0.000 2.319 11 H HA -0.200 4.356 4.556 -0.000 0.000 0.297 11 H C 1.867 177.073 175.328 -0.202 0.000 1.097 11 H CA 2.226 57.965 56.048 -0.515 0.000 1.285 11 H CB -0.107 29.154 29.762 -0.836 0.000 1.368 11 H HN 0.418 nan 8.280 nan 0.000 0.495 12 T N 1.162 115.701 114.554 -0.025 0.000 2.720 12 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 12 T C 1.804 176.491 174.700 -0.021 0.000 1.037 12 T CA 1.527 63.684 62.100 0.095 0.000 1.144 12 T CB -0.064 68.928 68.868 0.208 0.000 0.864 12 T HN 0.388 nan 8.240 nan 0.000 0.444 13 E N 0.695 120.866 120.200 -0.047 0.000 2.204 13 E HA 0.046 4.395 4.350 -0.000 0.000 0.194 13 E C 2.098 178.639 176.600 -0.098 0.000 0.989 13 E CA 0.690 57.056 56.400 -0.057 0.000 0.824 13 E CB -0.292 29.378 29.700 -0.049 0.000 0.756 13 E HN 0.576 nan 8.360 nan 0.000 0.477 14 M N 0.136 119.629 119.600 -0.178 0.000 2.156 14 M HA -0.118 4.362 4.480 -0.000 0.000 0.264 14 M C 2.460 178.644 176.300 -0.193 0.000 1.067 14 M CA 1.214 56.392 55.300 -0.203 0.000 1.131 14 M CB -0.315 32.106 32.600 -0.299 0.000 1.368 14 M HN 0.086 nan 8.290 nan 0.000 0.416 15 V N -0.986 118.748 119.914 -0.300 0.000 2.453 15 V HA -0.060 4.060 4.120 -0.000 0.000 0.247 15 V C 2.311 178.401 176.094 -0.006 0.000 1.048 15 V CA 1.687 63.843 62.300 -0.239 0.000 1.049 15 V CB -1.245 30.221 31.823 -0.594 0.000 0.672 15 V HN 0.337 nan 8.190 nan 0.000 0.457 16 A N 0.264 123.070 122.820 -0.023 0.000 1.908 16 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 16 A C 2.169 179.857 177.584 0.172 0.000 1.181 16 A CA 2.380 54.490 52.037 0.122 0.000 0.627 16 A CB -0.707 18.326 19.000 0.056 0.000 0.818 16 A HN 0.682 nan 8.150 nan 0.000 0.445 17 E N -0.998 119.227 120.200 0.042 0.000 2.230 17 E HA 0.124 4.474 4.350 -0.000 0.000 0.192 17 E C 1.210 177.768 176.600 -0.070 0.000 0.987 17 E CA 0.645 57.036 56.400 -0.014 0.000 0.841 17 E CB 0.029 29.705 29.700 -0.040 0.000 0.783 17 E HN 0.550 nan 8.360 nan 0.000 0.481 18 L N 0.398 121.584 121.223 -0.061 0.000 3.184 18 L HA 0.203 4.543 4.340 -0.000 0.000 0.283 18 L C 1.246 178.082 176.870 -0.057 0.000 1.218 18 L CA -0.446 54.340 54.840 -0.090 0.000 1.028 18 L CB 0.020 42.019 42.059 -0.101 0.000 1.400 18 L HN 0.311 nan 8.230 nan 0.000 0.591 19 W N 0.705 121.971 121.300 -0.055 0.000 2.392 19 W HA -0.007 4.653 4.660 -0.000 0.000 0.279 19 W C 1.126 177.642 176.519 -0.005 0.000 1.225 19 W CA 0.911 58.223 57.345 -0.054 0.000 1.233 19 W CB -0.476 28.912 29.460 -0.119 0.000 1.122 19 W HN 0.191 nan 8.180 nan 0.000 0.561 20 A N 0.168 122.410 122.820 -0.963 0.000 2.390 20 A HA 0.059 4.379 4.320 -0.000 0.000 0.232 20 A C 0.565 177.913 177.584 -0.393 0.000 1.233 20 A CA -0.198 51.297 52.037 -0.903 0.000 0.907 20 A CB -0.882 17.179 19.000 -1.566 0.000 0.967 20 A HN 0.340 nan 8.150 nan 0.000 0.512 21 H N 1.080 119.951 119.070 -0.331 0.000 2.767 21 H HA 0.380 4.936 4.556 -0.000 0.000 0.316 21 H C -1.563 173.698 175.328 -0.113 0.000 1.059 21 H CA 0.552 56.485 56.048 -0.193 0.000 1.461 21 H CB 0.881 30.551 29.762 -0.154 0.000 1.475 21 H HN 0.188 nan 8.280 nan 0.000 0.531 22 D N 7.462 127.705 120.400 -0.262 0.000 2.351 22 D HA 0.124 4.764 4.640 -0.000 0.000 0.235 22 D C -1.991 174.203 176.300 -0.177 0.000 1.331 22 D CA -1.295 52.647 54.000 -0.096 0.000 0.959 22 D CB 1.333 42.097 40.800 -0.059 0.000 1.432 22 D HN 0.323 nan 8.370 nan 0.000 0.544 23 P HA 0.057 nan 4.420 nan 0.000 0.225 23 P C -0.341 176.935 177.300 -0.041 0.000 1.156 23 P CA 0.551 63.601 63.100 -0.083 0.000 0.787 23 P CB 0.590 32.316 31.700 0.043 0.000 0.802 24 D N 0.831 121.219 120.400 -0.021 0.000 2.863 24 D HA 0.139 4.779 4.640 -0.000 0.000 0.323 24 D C -1.306 174.981 176.300 -0.022 0.000 1.286 24 D CA -1.284 52.706 54.000 -0.017 0.000 0.921 24 D CB 0.860 41.658 40.800 -0.005 0.000 1.024 24 D HN 0.237 nan 8.370 nan 0.000 0.505 25 P HA -0.090 nan 4.420 nan 0.000 0.201 25 P C 0.872 178.160 177.300 -0.020 0.000 1.046 25 P CA 1.202 64.284 63.100 -0.031 0.000 0.942 25 P CB 0.552 32.228 31.700 -0.040 0.000 0.733 26 G N -2.196 106.593 108.800 -0.019 0.000 2.340 26 G HA2 0.100 4.060 3.960 -0.000 0.000 0.282 26 G HA3 0.100 4.060 3.960 -0.000 0.000 0.282 26 G C -3.038 171.855 174.900 -0.012 0.000 1.312 26 G CA -0.452 44.640 45.100 -0.013 0.000 0.942 26 G HN 0.323 nan 8.290 nan 0.000 0.495 27 P HA 0.260 nan 4.420 nan 0.000 0.257 27 P C 1.079 178.375 177.300 -0.008 0.000 1.162 27 P CA 2.052 65.148 63.100 -0.007 0.000 0.762 27 P CB 0.178 31.875 31.700 -0.004 0.000 0.753 28 G N 3.142 111.937 108.800 -0.009 0.000 2.153 28 G HA2 -0.130 3.829 3.960 -0.000 0.000 0.252 28 G HA3 -0.130 3.829 3.960 -0.000 0.000 0.252 28 G C 0.775 175.667 174.900 -0.013 0.000 0.994 28 G CA 0.375 45.469 45.100 -0.010 0.000 0.698 28 G HN 1.120 nan 8.290 nan 0.000 0.521 29 G N -1.263 107.526 108.800 -0.017 0.000 2.198 29 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.257 29 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.257 29 G C 0.123 175.008 174.900 -0.024 0.000 1.042 29 G CA 1.066 46.151 45.100 -0.024 0.000 0.791 29 G HN 1.256 nan 8.290 nan 0.000 0.502 30 Q N 0.225 120.015 119.800 -0.017 0.000 2.314 30 Q HA 0.324 4.664 4.340 -0.000 0.000 0.257 30 Q C 0.359 176.351 176.000 -0.014 0.000 0.975 30 Q CA -0.358 55.438 55.803 -0.012 0.000 0.933 30 Q CB 0.411 29.147 28.738 -0.004 0.000 1.195 30 Q HN 0.460 nan 8.270 nan 0.000 0.426 31 K N 2.982 123.372 120.400 -0.017 0.000 2.322 31 K HA 0.177 4.497 4.320 -0.000 0.000 0.283 31 K C -0.030 176.573 176.600 0.004 0.000 1.042 31 K CA -0.253 56.023 56.287 -0.018 0.000 0.958 31 K CB 0.682 33.158 32.500 -0.039 0.000 0.984 31 K HN 0.396 nan 8.250 nan 0.000 0.473 32 M N 2.677 122.282 119.600 0.008 0.000 2.220 32 M HA 0.023 4.503 4.480 -0.000 0.000 0.343 32 M C -0.481 175.846 176.300 0.045 0.000 1.470 32 M CA 0.228 55.542 55.300 0.023 0.000 1.161 32 M CB 0.160 32.770 32.600 0.016 0.000 1.737 32 M HN 0.556 nan 8.290 nan 0.000 0.464 33 S N 6.127 121.864 115.700 0.062 0.000 2.885 33 S HA -0.005 4.465 4.470 -0.000 0.000 0.334 33 S C 1.237 175.905 174.600 0.113 0.000 1.224 33 S CA 0.002 58.262 58.200 0.099 0.000 1.080 33 S CB -0.434 62.826 63.200 0.099 0.000 0.801 33 S HN 0.786 nan 8.310 nan 0.000 0.510 34 L N 1.544 122.853 121.223 0.145 0.000 4.429 34 L HA -0.296 4.044 4.340 -0.000 0.000 0.422 34 L C 1.994 178.936 176.870 0.120 0.000 1.149 34 L CA 0.611 55.543 54.840 0.154 0.000 0.972 34 L CB -2.577 39.581 42.059 0.165 0.000 2.059 34 L HN 0.758 nan 8.230 nan 0.000 0.870 35 S N 0.243 115.996 115.700 0.088 0.000 2.372 35 S HA -0.196 4.273 4.470 -0.000 0.000 0.227 35 S C 1.695 176.341 174.600 0.075 0.000 1.044 35 S CA 2.107 60.345 58.200 0.065 0.000 1.050 35 S CB -0.057 63.167 63.200 0.040 0.000 0.901 35 S HN 0.337 nan 8.310 nan 0.000 0.447 36 V N 1.840 121.808 119.914 0.090 0.000 2.295 36 V HA -0.136 3.984 4.120 -0.000 0.000 0.246 36 V C 2.552 178.719 176.094 0.120 0.000 1.049 36 V CA 2.034 64.388 62.300 0.089 0.000 1.024 36 V CB -0.788 31.079 31.823 0.073 0.000 0.648 36 V HN 0.490 nan 8.190 nan 0.000 0.447 37 L N -0.215 121.096 121.223 0.147 0.000 2.012 37 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 37 L C 2.767 179.812 176.870 0.291 0.000 1.073 37 L CA 1.840 56.823 54.840 0.238 0.000 0.748 37 L CB -0.680 41.513 42.059 0.222 0.000 0.891 37 L HN 0.347 nan 8.230 nan 0.000 0.431 38 E N 0.499 120.818 120.200 0.199 0.000 2.110 38 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 38 E C 2.072 178.746 176.600 0.124 0.000 0.988 38 E CA 1.365 57.856 56.400 0.152 0.000 0.804 38 E CB -0.147 29.622 29.700 0.114 0.000 0.745 38 E HN 0.478 nan 8.360 nan 0.000 0.458 39 G N 0.925 109.793 108.800 0.113 0.000 2.421 39 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.216 39 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.216 39 G C 1.752 176.760 174.900 0.181 0.000 1.171 39 G CA 1.166 46.329 45.100 0.105 0.000 0.775 39 G HN 0.244 nan 8.290 nan 0.000 0.543 40 M N 0.761 120.482 119.600 0.202 0.000 2.175 40 M HA 0.062 4.542 4.480 -0.000 0.000 0.264 40 M C 2.857 179.244 176.300 0.145 0.000 1.063 40 M CA 1.289 56.747 55.300 0.263 0.000 1.119 40 M CB -0.438 32.406 32.600 0.406 0.000 1.377 40 M HN 0.265 nan 8.290 nan 0.000 0.415 41 G N 0.210 108.921 108.800 -0.148 0.000 2.418 41 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.217 41 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.217 41 G C 1.352 176.084 174.900 -0.281 0.000 1.158 41 G CA 0.564 45.157 45.100 -0.846 0.000 0.771 41 G HN 0.400 nan 8.290 nan 0.000 0.545 42 F N 1.747 121.589 119.950 -0.180 0.000 2.069 42 F HA -0.091 4.436 4.527 -0.000 0.000 0.298 42 F C 2.902 178.651 175.800 -0.084 0.000 1.113 42 F CA 1.920 59.855 58.000 -0.108 0.000 1.214 42 F CB -0.212 38.737 39.000 -0.085 0.000 0.978 42 F HN 0.013 nan 8.300 nan 0.000 0.474 43 R N -0.180 120.296 120.500 -0.040 0.000 2.081 43 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 43 R C 2.150 178.371 176.300 -0.131 0.000 1.131 43 R CA 1.726 57.754 56.100 -0.120 0.000 0.960 43 R CB -0.935 29.395 30.300 0.050 0.000 0.856 43 R HN 0.270 nan 8.270 nan 0.000 0.436 44 V N 0.275 120.148 119.914 -0.068 0.000 2.343 44 V HA -0.180 3.940 4.120 -0.000 0.000 0.247 44 V C 2.386 178.407 176.094 -0.122 0.000 1.051 44 V CA 2.159 64.432 62.300 -0.045 0.000 1.036 44 V CB -0.957 30.894 31.823 0.048 0.000 0.654 44 V HN 0.575 nan 8.190 nan 0.000 0.451 45 G N -1.667 107.017 108.800 -0.193 0.000 2.432 45 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.219 45 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.219 45 G C 1.523 176.317 174.900 -0.176 0.000 1.135 45 G CA 0.765 45.759 45.100 -0.176 0.000 0.767 45 G HN 0.505 nan 8.290 nan 0.000 0.550 46 Q N -0.175 119.448 119.800 -0.295 0.000 2.124 46 Q HA -0.048 4.292 4.340 -0.000 0.000 0.202 46 Q C 2.844 178.778 176.000 -0.110 0.000 0.977 46 Q CA 1.317 56.962 55.803 -0.263 0.000 0.850 46 Q CB -0.183 28.296 28.738 -0.432 0.000 0.901 46 Q HN 0.487 nan 8.270 nan 0.000 0.429 47 A N 0.109 122.873 122.820 -0.093 0.000 1.930 47 A HA -0.062 4.258 4.320 -0.000 0.000 0.215 47 A C 1.937 179.508 177.584 -0.021 0.000 1.176 47 A CA 0.546 52.558 52.037 -0.042 0.000 0.632 47 A CB -0.429 18.551 19.000 -0.033 0.000 0.819 47 A HN 0.355 nan 8.150 nan 0.000 0.445 48 L N -0.458 120.744 121.223 -0.035 0.000 2.131 48 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 48 L C 2.719 179.628 176.870 0.065 0.000 1.092 48 L CA 0.964 55.796 54.840 -0.014 0.000 0.759 48 L CB -0.637 41.383 42.059 -0.064 0.000 0.903 48 L HN 0.497 nan 8.230 nan 0.000 0.435 49 G N -0.302 108.538 108.800 0.067 0.000 2.432 49 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.219 49 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.219 49 G C 1.421 176.388 174.900 0.112 0.000 1.135 49 G CA 0.499 45.685 45.100 0.143 0.000 0.767 49 G HN 0.463 nan 8.290 nan 0.000 0.550 50 E N 0.050 120.284 120.200 0.057 0.000 2.122 50 E HA 0.033 4.383 4.350 -0.000 0.000 0.190 50 E C 2.475 179.099 176.600 0.039 0.000 0.977 50 E CA 0.214 56.636 56.400 0.035 0.000 0.820 50 E CB 0.018 29.727 29.700 0.015 0.000 0.770 50 E HN 0.324 nan 8.360 nan 0.000 0.462 51 R N 0.394 120.922 120.500 0.046 0.000 2.297 51 R HA 0.191 4.531 4.340 -0.000 0.000 0.197 51 R C 0.518 176.860 176.300 0.071 0.000 0.943 51 R CA 0.095 56.219 56.100 0.040 0.000 1.038 51 R CB 0.213 30.523 30.300 0.016 0.000 0.957 51 R HN 0.061 nan 8.270 nan 0.000 0.484 52 L N 2.277 123.588 121.223 0.147 0.000 2.360 52 L HA 0.387 4.727 4.340 -0.000 0.000 0.271 52 L C -1.551 175.471 176.870 0.253 0.000 1.057 52 L CA -2.297 52.678 54.840 0.224 0.000 0.803 52 L CB 0.700 42.962 42.059 0.339 0.000 1.207 52 L HN -0.062 nan 8.230 nan 0.000 0.445 60 R N 0.702 121.296 120.500 0.155 0.000 2.043 60 R HA 0.245 4.585 4.340 -0.000 0.000 0.221 60 R C 0.027 176.378 176.300 0.086 0.000 1.196 60 R CA 0.767 56.919 56.100 0.086 0.000 0.949 60 R CB -0.206 30.130 30.300 0.060 0.000 0.838 60 R HN 0.774 nan 8.270 nan 0.000 0.446 61 E N 0.265 120.514 120.200 0.081 0.000 2.239 61 E HA 0.076 4.426 4.350 -0.000 0.000 0.261 61 E C 0.738 177.365 176.600 0.045 0.000 1.016 61 E CA -0.303 56.136 56.400 0.064 0.000 0.882 61 E CB 1.508 31.248 29.700 0.067 0.000 1.190 61 E HN 0.188 nan 8.360 nan 0.000 0.415 62 E N 0.863 121.088 120.200 0.041 0.000 2.086 62 E HA -0.300 4.050 4.350 -0.000 0.000 0.205 62 E C 1.888 178.463 176.600 -0.041 0.000 1.027 62 E CA 1.355 57.757 56.400 0.004 0.000 0.830 62 E CB -0.025 29.715 29.700 0.068 0.000 0.751 62 E HN 0.447 nan 8.360 nan 0.000 0.456 63 L N 1.800 123.053 121.223 0.050 0.000 2.034 63 L HA -0.280 4.060 4.340 -0.000 0.000 0.217 63 L C 1.733 178.583 176.870 -0.034 0.000 1.077 63 L CA 2.396 57.265 54.840 0.049 0.000 0.769 63 L CB -0.644 41.490 42.059 0.125 0.000 0.890 63 L HN 0.206 nan 8.230 nan 0.000 0.435 64 D N -0.951 119.442 120.400 -0.012 0.000 2.158 64 D HA -0.186 4.454 4.640 -0.000 0.000 0.197 64 D C 2.312 178.477 176.300 -0.226 0.000 0.995 64 D CA 1.711 55.696 54.000 -0.024 0.000 0.846 64 D CB -0.313 40.546 40.800 0.098 0.000 0.941 64 D HN 0.342 nan 8.370 nan 0.000 0.456 65 V N 0.759 120.463 119.914 -0.350 0.000 2.343 65 V HA -0.214 3.905 4.120 -0.000 0.000 0.247 65 V C 2.447 178.371 176.094 -0.283 0.000 1.051 65 V CA 1.177 63.161 62.300 -0.527 0.000 1.036 65 V CB -0.302 31.288 31.823 -0.389 0.000 0.654 65 V HN 0.112 nan 8.190 nan 0.000 0.451 66 L N -0.831 120.227 121.223 -0.276 0.000 2.313 66 L HA -0.014 4.326 4.340 -0.000 0.000 0.214 66 L C 2.301 179.073 176.870 -0.163 0.000 1.119 66 L CA 1.426 56.093 54.840 -0.287 0.000 0.809 66 L CB -0.547 41.170 42.059 -0.571 0.000 0.933 66 L HN 0.188 nan 8.230 nan 0.000 0.449 67 K N -0.928 119.418 120.400 -0.091 0.000 2.148 67 K HA -0.153 4.167 4.320 -0.000 0.000 0.204 67 K C 2.072 178.678 176.600 0.010 0.000 1.050 67 K CA 1.187 57.460 56.287 -0.024 0.000 0.942 67 K CB -0.219 32.296 32.500 0.025 0.000 0.724 67 K HN 0.139 nan 8.250 nan 0.000 0.446 68 F N 2.059 121.917 119.950 -0.153 0.000 2.102 68 F HA -0.156 4.371 4.527 -0.000 0.000 0.298 68 F C 1.664 177.415 175.800 -0.081 0.000 1.105 68 F CA 1.311 59.239 58.000 -0.120 0.000 1.239 68 F CB -0.257 38.578 39.000 -0.275 0.000 0.991 68 F HN -0.131 nan 8.300 nan 0.000 0.474 69 L N -0.747 120.339 121.223 -0.228 0.000 2.083 69 L HA -0.273 4.067 4.340 -0.000 0.000 0.209 69 L C 2.513 179.267 176.870 -0.195 0.000 1.083 69 L CA 1.258 55.940 54.840 -0.262 0.000 0.752 69 L CB -1.196 40.769 42.059 -0.157 0.000 0.899 69 L HN 0.252 nan 8.230 nan 0.000 0.433 70 C N -0.469 118.716 119.300 -0.192 0.000 2.464 70 C HA -0.040 4.420 4.460 -0.000 0.000 0.278 70 C C 2.663 177.614 174.990 -0.066 0.000 1.375 70 C CA 0.404 59.311 59.018 -0.185 0.000 1.761 70 C CB -0.541 27.094 27.740 -0.174 0.000 1.944 70 C HN 0.448 nan 8.230 nan 0.000 0.509 71 K N 0.642 120.999 120.400 -0.073 0.000 2.240 71 K HA 0.049 4.369 4.320 -0.000 0.000 0.202 71 K C 1.117 177.680 176.600 -0.062 0.000 1.053 71 K CA 1.046 57.317 56.287 -0.026 0.000 0.973 71 K CB -0.029 32.476 32.500 0.009 0.000 0.924 71 K HN 0.318 nan 8.250 nan 0.000 0.477 72 D N 0.989 121.255 120.400 -0.223 0.000 2.214 72 D HA -0.058 4.582 4.640 -0.000 0.000 0.217 72 D C 1.700 177.812 176.300 -0.314 0.000 0.973 72 D CA 0.370 54.196 54.000 -0.290 0.000 0.880 72 D CB -0.052 40.476 40.800 -0.453 0.000 1.031 72 D HN -0.118 nan 8.370 nan 0.000 0.468 73 L N 0.088 121.017 121.223 -0.489 0.000 1.989 73 L HA -0.126 4.214 4.340 -0.000 0.000 0.211 73 L C 1.944 178.770 176.870 -0.072 0.000 1.071 73 L CA 1.706 56.379 54.840 -0.278 0.000 0.749 73 L CB -0.497 41.418 42.059 -0.240 0.000 0.890 73 L HN 0.297 nan 8.230 nan 0.000 0.431 74 W N -0.885 120.294 121.300 -0.200 0.000 2.358 74 W HA -0.193 4.467 4.660 0.000 0.000 0.303 74 W C 2.301 178.791 176.519 -0.048 0.000 1.208 74 W CA 1.515 58.833 57.345 -0.045 0.000 1.274 74 W CB 0.073 29.558 29.460 0.042 0.000 1.138 74 W HN 0.010 nan 8.180 nan 0.000 0.515 75 V N 0.536 120.512 119.914 0.103 0.000 2.515 75 V HA -0.255 3.865 4.120 -0.000 0.000 0.250 75 V C 2.355 178.392 176.094 -0.094 0.000 1.058 75 V CA 1.906 64.215 62.300 0.015 0.000 1.064 75 V CB -1.185 30.648 31.823 0.017 0.000 0.675 75 V HN 0.199 nan 8.190 nan 0.000 0.461 76 A N -0.647 122.081 122.820 -0.152 0.000 1.930 76 A HA -0.060 4.260 4.320 -0.000 0.000 0.215 76 A C 2.293 179.670 177.584 -0.345 0.000 1.176 76 A CA 1.686 53.599 52.037 -0.207 0.000 0.632 76 A CB -0.282 18.605 19.000 -0.187 0.000 0.819 76 A HN 0.333 nan 8.150 nan 0.000 0.445 77 V N -2.153 117.448 119.914 -0.522 0.000 2.500 77 V HA 0.034 4.154 4.120 -0.000 0.000 0.243 77 V C 1.371 176.842 176.094 -1.039 0.000 1.039 77 V CA 1.200 62.946 62.300 -0.924 0.000 1.053 77 V CB -0.515 30.521 31.823 -1.310 0.000 0.695 77 V HN 0.578 nan 8.190 nan 0.000 0.463 78 F N -0.594 119.079 119.950 -0.462 0.000 2.698 78 F HA 0.321 4.848 4.527 -0.000 0.000 0.304 78 F C 0.916 176.579 175.800 -0.228 0.000 1.108 78 F CA -0.514 57.241 58.000 -0.408 0.000 1.263 78 F CB 0.146 38.770 39.000 -0.626 0.000 1.013 78 F HN 0.046 nan 8.300 nan 0.000 0.532 79 Q N 0.985 120.741 119.800 -0.072 0.000 2.437 79 Q HA -0.261 4.079 4.340 -0.000 0.000 0.274 79 Q C -0.609 175.418 176.000 0.044 0.000 1.165 79 Q CA 1.169 56.958 55.803 -0.023 0.000 0.925 79 Q CB -1.934 26.786 28.738 -0.031 0.000 1.327 79 Q HN 0.733 nan 8.270 nan 0.000 0.505 80 K N -2.219 118.246 120.400 0.110 0.000 2.569 80 K HA 0.484 4.804 4.320 -0.000 0.000 0.259 80 K C -0.992 175.811 176.600 0.337 0.000 0.932 80 K CA -1.046 55.353 56.287 0.187 0.000 0.833 80 K CB 1.493 34.108 32.500 0.193 0.000 1.340 80 K HN 0.019 nan 8.250 nan 0.000 0.429 81 Q N 1.715 121.657 119.800 0.235 0.000 2.417 81 Q HA 0.145 4.485 4.340 -0.000 0.000 0.241 81 Q C -0.095 176.017 176.000 0.187 0.000 1.008 81 Q CA -0.731 55.198 55.803 0.209 0.000 0.901 81 Q CB 0.559 29.353 28.738 0.093 0.000 1.259 81 Q HN 0.571 nan 8.270 nan 0.000 0.489 82 M N 1.950 121.525 119.600 -0.042 0.000 2.251 82 M HA -0.071 4.409 4.480 -0.000 0.000 0.343 82 M C -0.208 176.050 176.300 -0.069 0.000 1.245 82 M CA 0.723 55.870 55.300 -0.254 0.000 1.061 82 M CB 0.377 32.702 32.600 -0.459 0.000 1.723 82 M HN 0.508 nan 8.290 nan 0.000 0.449 83 D N 0.456 120.843 120.400 -0.023 0.000 2.117 83 D HA -0.044 4.596 4.640 -0.000 0.000 0.197 83 D C -0.097 176.196 176.300 -0.012 0.000 0.987 83 D CA 1.791 55.798 54.000 0.011 0.000 0.829 83 D CB 0.153 40.975 40.800 0.037 0.000 0.961 83 D HN 0.691 nan 8.370 nan 0.000 0.460 84 S N -0.695 114.982 115.700 -0.038 0.000 2.541 84 S HA 0.546 5.016 4.470 -0.000 0.000 0.271 84 S C -1.486 173.086 174.600 -0.046 0.000 1.133 84 S CA -1.150 57.031 58.200 -0.031 0.000 0.876 84 S CB 2.022 65.212 63.200 -0.016 0.000 1.105 84 S HN 0.057 nan 8.310 nan 0.000 0.470 85 L N 2.145 123.353 121.223 -0.025 0.000 2.342 85 L HA 0.695 5.035 4.340 -0.000 0.000 0.276 85 L C -0.523 176.356 176.870 0.015 0.000 0.997 85 L CA -0.225 54.612 54.840 -0.005 0.000 0.838 85 L CB 1.225 43.285 42.059 0.002 0.000 1.224 85 L HN 0.895 nan 8.230 nan 0.000 0.416 86 R N 2.354 122.861 120.500 0.011 0.000 2.892 86 R HA 0.879 5.219 4.340 -0.000 0.000 0.265 86 R C -1.088 175.147 176.300 -0.109 0.000 1.025 86 R CA -0.936 55.142 56.100 -0.038 0.000 0.982 86 R CB 2.285 32.558 30.300 -0.046 0.000 1.185 86 R HN 0.614 nan 8.270 nan 0.000 0.484 87 T N 0.880 115.283 114.554 -0.253 0.000 3.289 87 T HA 0.151 4.501 4.350 -0.000 0.000 0.370 87 T C -1.964 172.423 174.700 -0.522 0.000 1.546 87 T CA -1.019 60.770 62.100 -0.518 0.000 1.144 87 T CB 0.718 68.944 68.868 -1.070 0.000 1.379 87 T HN 0.744 nan 8.240 nan 0.000 0.478 88 N N 3.014 121.466 118.700 -0.412 0.000 2.444 88 N HA 0.223 4.963 4.740 -0.000 0.000 0.271 88 N C 0.134 175.422 175.510 -0.370 0.000 1.069 88 N CA -0.469 52.406 53.050 -0.292 0.000 0.965 88 N CB 0.173 38.571 38.487 -0.148 0.000 1.092 88 N HN 0.573 nan 8.380 nan 0.000 0.476 89 H N 1.516 120.499 119.070 -0.145 0.000 4.623 89 H HA -0.012 4.544 4.556 -0.000 0.000 0.175 89 H C -0.264 175.014 175.328 -0.083 0.000 1.307 89 H CA 0.597 56.572 56.048 -0.122 0.000 1.403 89 H CB -0.360 29.358 29.762 -0.074 0.000 1.652 89 H HN 0.713 nan 8.280 nan 0.000 0.855 90 Q N -0.602 119.155 119.800 -0.072 0.000 2.023 90 Q HA 0.202 4.542 4.340 -0.000 0.000 0.221 90 Q C 1.215 177.201 176.000 -0.023 0.000 0.806 90 Q CA 0.188 55.975 55.803 -0.026 0.000 1.052 90 Q CB 1.544 30.267 28.738 -0.026 0.000 1.229 90 Q HN 0.698 nan 8.270 nan 0.000 0.440 91 G N 0.757 109.532 108.800 -0.041 0.000 2.199 91 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.254 91 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.254 91 G C 0.326 175.283 174.900 0.094 0.000 0.982 91 G CA 0.450 45.593 45.100 0.070 0.000 0.632 91 G HN 0.270 nan 8.290 nan 0.000 0.529 92 T N 1.334 115.856 114.554 -0.055 0.000 2.738 92 T HA 0.598 4.948 4.350 -0.000 0.000 0.298 92 T C -0.633 173.999 174.700 -0.113 0.000 0.962 92 T CA -0.092 62.001 62.100 -0.012 0.000 0.972 92 T CB 0.678 69.527 68.868 -0.033 0.000 0.928 92 T HN 0.245 nan 8.240 nan 0.000 0.474 93 Y N 1.433 121.709 120.300 -0.041 0.000 2.496 93 Y HA 0.599 5.149 4.550 0.000 0.000 0.331 93 Y C 0.126 176.001 175.900 -0.042 0.000 1.140 93 Y CA -1.169 56.898 58.100 -0.055 0.000 1.166 93 Y CB 1.447 39.874 38.460 -0.056 0.000 1.249 93 Y HN 0.234 nan 8.280 nan 0.000 0.479 94 V N 4.359 124.339 119.914 0.109 0.000 2.357 94 V HA 0.275 4.395 4.120 -0.000 0.000 0.281 94 V C -1.161 174.950 176.094 0.029 0.000 1.015 94 V CA -0.683 61.645 62.300 0.046 0.000 0.827 94 V CB 0.829 32.650 31.823 -0.004 0.000 1.018 94 V HN 0.419 nan 8.190 nan 0.000 0.432 95 L N 4.956 126.193 121.223 0.023 0.000 2.257 95 L HA 0.552 4.892 4.340 -0.000 0.000 0.290 95 L C 0.051 176.915 176.870 -0.011 0.000 1.044 95 L CA 0.479 55.287 54.840 -0.054 0.000 0.810 95 L CB 1.105 43.064 42.059 -0.167 0.000 1.193 95 L HN 0.649 nan 8.230 nan 0.000 0.425 96 Q N 2.168 121.939 119.800 -0.048 0.000 2.337 96 Q HA 0.401 4.741 4.340 -0.000 0.000 0.266 96 Q C -1.505 174.497 176.000 0.004 0.000 1.023 96 Q CA -0.687 55.109 55.803 -0.012 0.000 0.829 96 Q CB 2.069 30.794 28.738 -0.022 0.000 1.306 96 Q HN 0.520 nan 8.270 nan 0.000 0.449 97 D N 2.666 123.119 120.400 0.089 0.000 2.471 97 D HA 0.204 4.844 4.640 -0.000 0.000 0.245 97 D C -0.215 176.176 176.300 0.152 0.000 1.116 97 D CA -0.341 53.769 54.000 0.184 0.000 0.853 97 D CB 1.111 42.176 40.800 0.441 0.000 1.123 97 D HN 0.601 nan 8.370 nan 0.000 0.540 98 N N 1.190 119.956 118.700 0.111 0.000 2.515 98 N HA -0.066 4.674 4.740 -0.000 0.000 0.185 98 N C 0.203 175.772 175.510 0.098 0.000 1.109 98 N CA 0.361 53.461 53.050 0.082 0.000 0.903 98 N CB 0.295 38.815 38.487 0.055 0.000 0.969 98 N HN 0.355 nan 8.380 nan 0.000 0.450 99 S N -0.455 115.328 115.700 0.139 0.000 2.539 99 S HA 0.184 4.654 4.470 -0.000 0.000 0.185 99 S C -0.491 174.195 174.600 0.144 0.000 1.181 99 S CA -0.835 57.434 58.200 0.115 0.000 1.216 99 S CB -0.916 62.329 63.200 0.074 0.000 1.476 99 S HN 0.078 nan 8.310 nan 0.000 0.395 100 F N 3.779 123.741 119.950 0.020 0.000 2.546 100 F HA 0.312 4.839 4.527 -0.000 0.000 0.388 100 F C -1.508 174.213 175.800 -0.132 0.000 1.051 100 F CA -1.579 56.392 58.000 -0.048 0.000 1.130 100 F CB 0.432 39.453 39.000 0.035 0.000 1.044 100 F HN 0.197 nan 8.300 nan 0.000 0.553 101 P HA -0.297 nan 4.420 nan 0.000 0.219 101 P C 1.776 178.737 177.300 -0.565 0.000 1.158 101 P CA 2.118 64.886 63.100 -0.552 0.000 0.895 101 P CB 0.019 31.420 31.700 -0.498 0.000 0.792 102 L N -2.376 118.289 121.223 -0.930 0.000 2.456 102 L HA -0.090 4.250 4.340 -0.000 0.000 0.224 102 L C 2.017 178.720 176.870 -0.278 0.000 1.148 102 L CA 0.886 55.430 54.840 -0.492 0.000 0.825 102 L CB -0.561 41.269 42.059 -0.382 0.000 0.937 102 L HN 0.054 nan 8.230 nan 0.000 0.450 103 L N -1.588 119.517 121.223 -0.196 0.000 2.638 103 L HA 0.055 4.395 4.340 -0.000 0.000 0.232 103 L C 2.156 178.983 176.870 -0.072 0.000 1.099 103 L CA -0.132 54.672 54.840 -0.059 0.000 0.883 103 L CB 0.168 42.309 42.059 0.136 0.000 1.136 103 L HN 0.184 nan 8.230 nan 0.000 0.492 104 L N 1.023 122.185 121.223 -0.102 0.000 1.990 104 L HA -0.192 4.148 4.340 -0.000 0.000 0.213 104 L C -0.050 176.781 176.870 -0.064 0.000 1.072 104 L CA 1.933 56.732 54.840 -0.068 0.000 0.755 104 L CB -1.402 40.606 42.059 -0.085 0.000 0.889 104 L HN 0.279 nan 8.230 nan 0.000 0.432 105 P HA -0.138 nan 4.420 nan 0.000 0.220 105 P C 1.685 178.930 177.300 -0.092 0.000 1.148 105 P CA 1.283 64.330 63.100 -0.088 0.000 0.803 105 P CB 0.094 31.729 31.700 -0.108 0.000 0.782 106 M N -1.210 118.313 119.600 -0.128 0.000 2.062 106 M HA 0.045 4.525 4.480 -0.000 0.000 0.259 106 M C 0.856 177.215 176.300 0.099 0.000 1.076 106 M CA 1.467 56.686 55.300 -0.136 0.000 1.122 106 M CB -0.357 32.121 32.600 -0.203 0.000 1.312 106 M HN -0.117 nan 8.290 nan 0.000 0.412 107 A N -1.354 121.530 122.820 0.106 0.000 2.566 107 A HA 0.488 4.808 4.320 -0.000 0.000 0.290 107 A C -0.909 176.715 177.584 0.066 0.000 1.071 107 A CA -0.615 51.500 52.037 0.129 0.000 0.658 107 A CB 1.030 20.151 19.000 0.202 0.000 1.285 107 A HN 0.077 nan 8.150 nan 0.000 0.427 108 S N -0.095 115.633 115.700 0.046 0.000 2.062 108 S HA 0.599 5.068 4.470 -0.000 0.000 0.163 108 S C 0.288 174.897 174.600 0.015 0.000 1.612 108 S CA 1.012 59.229 58.200 0.027 0.000 1.251 108 S CB -0.693 62.519 63.200 0.020 0.000 1.174 108 S HN 2.463 nan 8.310 nan 0.000 0.428 109 G N 1.722 110.530 108.800 0.014 0.000 2.591 109 G HA2 0.117 4.077 3.960 -0.000 0.000 0.104 109 G HA3 0.117 4.077 3.960 -0.000 0.000 0.104 109 G C -0.694 174.201 174.900 -0.008 0.000 1.097 109 G CA -0.124 44.974 45.100 -0.003 0.000 1.076 109 G HN 0.446 nan 8.290 nan 0.000 0.485 110 L N 0.677 121.880 121.223 -0.034 0.000 2.731 110 L HA 0.457 4.797 4.340 -0.000 0.000 0.240 110 L C 2.258 179.071 176.870 -0.096 0.000 1.120 110 L CA 0.975 55.789 54.840 -0.043 0.000 0.913 110 L CB -0.281 41.752 42.059 -0.043 0.000 1.213 110 L HN 0.641 nan 8.230 nan 0.000 0.515 111 Q N 0.971 120.666 119.800 -0.175 0.000 2.224 111 Q HA -0.249 4.091 4.340 -0.000 0.000 0.213 111 Q C 0.622 176.251 176.000 -0.619 0.000 0.998 111 Q CA 2.307 57.847 55.803 -0.438 0.000 0.895 111 Q CB -0.113 28.255 28.738 -0.616 0.000 0.926 111 Q HN 0.670 nan 8.270 nan 0.000 0.417 112 Y N -1.285 119.007 120.300 -0.013 0.000 2.719 112 Y HA 0.244 4.793 4.550 -0.000 0.000 0.251 112 Y C 0.929 176.830 175.900 0.002 0.000 1.159 112 Y CA -0.525 57.570 58.100 -0.010 0.000 1.166 112 Y CB 0.504 38.950 38.460 -0.023 0.000 1.219 112 Y HN 0.018 nan 8.280 nan 0.000 0.551 113 L N 0.107 121.380 121.223 0.084 0.000 2.043 113 L HA -0.283 4.057 4.340 -0.000 0.000 0.212 113 L C 2.562 179.468 176.870 0.059 0.000 1.075 113 L CA 1.864 56.741 54.840 0.062 0.000 0.752 113 L CB -0.130 41.942 42.059 0.021 0.000 0.891 113 L HN 0.314 nan 8.230 nan 0.000 0.432 114 E N 0.649 120.876 120.200 0.044 0.000 2.114 114 E HA -0.277 4.073 4.350 -0.000 0.000 0.199 114 E C 1.869 178.477 176.600 0.013 0.000 1.008 114 E CA 1.987 58.400 56.400 0.022 0.000 0.810 114 E CB 0.065 29.773 29.700 0.014 0.000 0.739 114 E HN 0.462 nan 8.360 nan 0.000 0.456 115 E N -0.672 119.567 120.200 0.065 0.000 2.276 115 E HA 0.228 4.578 4.350 -0.000 0.000 0.193 115 E C 1.799 178.515 176.600 0.193 0.000 0.983 115 E CA 0.672 57.113 56.400 0.067 0.000 0.861 115 E CB -0.244 29.539 29.700 0.139 0.000 0.817 115 E HN 0.340 nan 8.360 nan 0.000 0.485 116 A N 2.059 125.006 122.820 0.212 0.000 1.923 116 A HA -0.250 4.070 4.320 -0.000 0.000 0.222 116 A C -0.289 177.461 177.584 0.277 0.000 1.258 116 A CA 2.236 54.425 52.037 0.254 0.000 0.670 116 A CB -1.882 17.205 19.000 0.145 0.000 0.834 116 A HN 0.190 nan 8.150 nan 0.000 0.470 117 P HA -0.204 nan 4.420 nan 0.000 0.216 117 P C 1.099 178.467 177.300 0.112 0.000 1.154 117 P CA 1.898 65.060 63.100 0.104 0.000 0.865 117 P CB -0.165 31.563 31.700 0.047 0.000 0.789 118 K N -1.555 118.849 120.400 0.008 0.000 2.218 118 K HA -0.146 4.174 4.320 -0.000 0.000 0.205 118 K C 1.219 177.717 176.600 -0.171 0.000 1.046 118 K CA 1.273 57.463 56.287 -0.162 0.000 0.933 118 K CB -0.637 31.560 32.500 -0.504 0.000 0.728 118 K HN 0.236 nan 8.250 nan 0.000 0.454 119 F N 0.269 120.321 119.950 0.170 0.000 2.664 119 F HA 0.138 4.665 4.527 -0.000 0.000 0.301 119 F C 1.288 177.374 175.800 0.476 0.000 1.126 119 F CA 0.226 58.429 58.000 0.339 0.000 1.373 119 F CB 0.111 39.291 39.000 0.300 0.000 1.042 119 F HN -0.094 nan 8.300 nan 0.000 0.535 120 L N -1.666 119.844 121.223 0.478 0.000 2.685 120 L HA 0.297 4.637 4.340 -0.000 0.000 0.235 120 L C 2.474 179.618 176.870 0.457 0.000 1.070 120 L CA 0.500 55.624 54.840 0.473 0.000 0.888 120 L CB -0.713 41.492 42.059 0.244 0.000 1.203 120 L HN 0.062 nan 8.230 nan 0.000 0.499 121 A N 1.109 124.141 122.820 0.353 0.000 1.896 121 A HA -0.320 4.000 4.320 -0.000 0.000 0.220 121 A C 2.140 179.943 177.584 0.365 0.000 1.206 121 A CA 2.194 54.413 52.037 0.303 0.000 0.647 121 A CB -0.947 18.197 19.000 0.239 0.000 0.828 121 A HN 0.393 nan 8.150 nan 0.000 0.455 122 F N 1.183 121.328 119.950 0.326 0.000 2.095 122 F HA -0.173 4.354 4.527 -0.000 0.000 0.298 122 F C 2.586 178.594 175.800 0.347 0.000 1.104 122 F CA 2.387 60.594 58.000 0.345 0.000 1.232 122 F CB -0.716 38.567 39.000 0.471 0.000 0.987 122 F HN 0.227 nan 8.300 nan 0.000 0.475 123 T N -0.473 114.373 114.554 0.486 0.000 2.788 123 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 123 T C 2.176 176.985 174.700 0.182 0.000 1.044 123 T CA 1.469 63.774 62.100 0.341 0.000 1.139 123 T CB -1.024 68.174 68.868 0.551 0.000 0.867 123 T HN 0.401 nan 8.240 nan 0.000 0.454 124 C N 1.451 120.920 119.300 0.282 0.000 2.413 124 C HA 0.010 4.470 4.460 -0.000 0.000 0.276 124 C C 3.114 178.188 174.990 0.139 0.000 1.248 124 C CA 0.523 59.685 59.018 0.241 0.000 1.742 124 C CB -1.543 26.358 27.740 0.269 0.000 2.017 124 C HN 0.714 nan 8.230 nan 0.000 0.481 125 G N 0.061 108.920 108.800 0.099 0.000 2.422 125 G HA2 -0.173 3.786 3.960 -0.000 0.000 0.218 125 G HA3 -0.173 3.786 3.960 -0.000 0.000 0.218 125 G C 1.457 176.360 174.900 0.005 0.000 1.146 125 G CA 0.619 45.767 45.100 0.081 0.000 0.769 125 G HN 0.389 nan 8.290 nan 0.000 0.547 126 L N 0.327 121.476 121.223 -0.123 0.000 2.012 126 L HA 0.029 4.369 4.340 -0.000 0.000 0.210 126 L C 2.900 179.747 176.870 -0.038 0.000 1.073 126 L CA 1.305 56.056 54.840 -0.149 0.000 0.748 126 L CB -0.588 41.375 42.059 -0.160 0.000 0.891 126 L HN 0.210 nan 8.230 nan 0.000 0.431 127 L N -1.474 119.765 121.223 0.027 0.000 2.056 127 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 127 L C 2.684 179.595 176.870 0.069 0.000 1.078 127 L CA 1.214 56.079 54.840 0.042 0.000 0.749 127 L CB -0.512 41.565 42.059 0.030 0.000 0.901 127 L HN 0.221 nan 8.230 nan 0.000 0.433 128 R N 0.368 120.945 120.500 0.128 0.000 2.075 128 R HA -0.120 4.220 4.340 -0.000 0.000 0.232 128 R C 2.269 178.743 176.300 0.289 0.000 1.126 128 R CA 1.428 57.665 56.100 0.228 0.000 0.963 128 R CB -0.452 30.015 30.300 0.278 0.000 0.858 128 R HN 0.360 nan 8.270 nan 0.000 0.435 129 G N -0.349 108.529 108.800 0.130 0.000 2.422 129 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 129 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 129 G C 1.452 176.262 174.900 -0.150 0.000 1.140 129 G CA 0.629 45.494 45.100 -0.392 0.000 0.775 129 G HN 0.465 nan 8.290 nan 0.000 0.545 130 A N 0.480 123.280 122.820 -0.033 0.000 1.929 130 A HA 0.187 4.507 4.320 -0.000 0.000 0.216 130 A C 2.394 180.016 177.584 0.064 0.000 1.176 130 A CA 0.961 53.014 52.037 0.028 0.000 0.628 130 A CB -0.295 18.732 19.000 0.045 0.000 0.816 130 A HN 0.346 nan 8.150 nan 0.000 0.444 131 L N -2.253 119.016 121.223 0.077 0.000 2.056 131 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 131 L C 2.531 179.464 176.870 0.105 0.000 1.078 131 L CA 1.641 56.522 54.840 0.068 0.000 0.749 131 L CB -0.730 41.374 42.059 0.075 0.000 0.901 131 L HN 0.536 nan 8.230 nan 0.000 0.433 132 Y N 1.247 121.580 120.300 0.054 0.000 2.030 132 Y HA -0.366 4.184 4.550 -0.000 0.000 0.274 132 Y C 2.781 178.693 175.900 0.021 0.000 1.153 132 Y CA 2.391 60.537 58.100 0.076 0.000 1.115 132 Y CB -0.725 37.818 38.460 0.137 0.000 0.969 132 Y HN 0.037 nan 8.280 nan 0.000 0.488 133 T N 1.046 115.667 114.554 0.111 0.000 2.751 133 T HA -0.224 4.126 4.350 -0.000 0.000 0.268 133 T C 1.348 176.025 174.700 -0.038 0.000 1.045 133 T CA 1.810 63.921 62.100 0.018 0.000 1.142 133 T CB -0.512 68.379 68.868 0.039 0.000 0.851 133 T HN 0.290 nan 8.240 nan 0.000 0.474 134 L N 0.447 121.655 121.223 -0.026 0.000 2.783 134 L HA 0.345 4.684 4.340 -0.000 0.000 0.236 134 L C 1.418 178.258 176.870 -0.050 0.000 1.225 134 L CA -0.213 54.616 54.840 -0.018 0.000 1.026 134 L CB -0.351 41.693 42.059 -0.024 0.000 1.314 134 L HN 0.347 nan 8.230 nan 0.000 0.489 135 G N 1.492 110.221 108.800 -0.118 0.000 2.295 135 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.287 135 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.287 135 G C -0.075 174.777 174.900 -0.080 0.000 1.055 135 G CA 0.033 45.056 45.100 -0.129 0.000 0.922 135 G HN 0.413 nan 8.290 nan 0.000 0.503 136 I N 0.181 120.715 120.570 -0.058 0.000 2.517 136 I HA 0.235 4.405 4.170 -0.000 0.000 0.280 136 I C 0.134 176.296 176.117 0.075 0.000 1.061 136 I CA -0.687 60.616 61.300 0.004 0.000 1.091 136 I CB 1.430 39.428 38.000 -0.003 0.000 1.205 136 I HN 0.060 nan 8.210 nan 0.000 0.459 137 E N 4.610 124.862 120.200 0.087 0.000 2.338 137 E HA 0.432 4.782 4.350 -0.000 0.000 0.272 137 E C -0.299 176.372 176.600 0.118 0.000 1.029 137 E CA 0.082 56.574 56.400 0.152 0.000 0.872 137 E CB 1.682 31.462 29.700 0.133 0.000 1.015 137 E HN 0.738 nan 8.360 nan 0.000 0.417 138 S N 0.599 116.376 115.700 0.129 0.000 2.724 138 S HA 0.498 4.968 4.470 -0.000 0.000 0.278 138 S C -1.187 173.462 174.600 0.081 0.000 1.190 138 S CA -0.897 57.360 58.200 0.096 0.000 0.860 138 S CB 1.406 64.662 63.200 0.093 0.000 1.206 138 S HN 0.172 nan 8.310 nan 0.000 0.507 139 V N 1.402 121.360 119.914 0.073 0.000 2.488 139 V HA 0.548 4.668 4.120 -0.000 0.000 0.293 139 V C -1.099 175.042 176.094 0.079 0.000 1.027 139 V CA -0.516 61.822 62.300 0.063 0.000 0.862 139 V CB 1.455 33.306 31.823 0.047 0.000 1.008 139 V HN 0.796 nan 8.190 nan 0.000 0.428 140 V N 4.701 124.671 119.914 0.093 0.000 2.347 140 V HA 0.589 4.709 4.120 -0.000 0.000 0.280 140 V C 0.466 176.638 176.094 0.130 0.000 1.021 140 V CA -0.320 62.052 62.300 0.121 0.000 0.847 140 V CB 1.763 33.673 31.823 0.144 0.000 0.990 140 V HN 0.975 nan 8.190 nan 0.000 0.444 141 T N 2.110 116.733 114.554 0.115 0.000 2.940 141 T HA 0.894 5.244 4.350 -0.000 0.000 0.288 141 T C -0.244 174.497 174.700 0.068 0.000 1.033 141 T CA -0.666 61.486 62.100 0.088 0.000 1.033 141 T CB 2.193 71.088 68.868 0.045 0.000 1.079 141 T HN 0.918 nan 8.240 nan 0.000 0.496 142 A N 0.912 123.736 122.820 0.006 0.000 2.365 142 A HA 0.821 5.141 4.320 -0.000 0.000 0.318 142 A C -0.217 177.256 177.584 -0.185 0.000 1.091 142 A CA -0.847 51.076 52.037 -0.190 0.000 0.763 142 A CB 1.708 20.601 19.000 -0.177 0.000 1.248 142 A HN 0.893 nan 8.150 nan 0.000 0.442 143 S N 0.658 116.189 115.700 -0.282 0.000 2.619 143 S HA 0.594 5.064 4.470 -0.000 0.000 0.280 143 S C -1.487 173.003 174.600 -0.184 0.000 1.150 143 S CA -0.342 57.754 58.200 -0.173 0.000 0.978 143 S CB 1.146 64.275 63.200 -0.119 0.000 1.041 143 S HN 0.924 nan 8.310 nan 0.000 0.485 144 V N 4.607 124.454 119.914 -0.111 0.000 2.444 144 V HA 0.634 4.754 4.120 -0.000 0.000 0.294 144 V C 0.903 176.973 176.094 -0.040 0.000 1.022 144 V CA -0.249 62.005 62.300 -0.077 0.000 0.850 144 V CB 1.085 32.886 31.823 -0.037 0.000 0.992 144 V HN 1.003 nan 8.190 nan 0.000 0.426 145 A N 3.881 126.679 122.820 -0.037 0.000 1.924 145 A HA 0.773 5.093 4.320 -0.000 0.000 0.211 145 A C 1.037 178.614 177.584 -0.011 0.000 1.198 145 A CA 0.888 52.911 52.037 -0.023 0.000 0.657 145 A CB 0.231 19.216 19.000 -0.025 0.000 0.852 145 A HN 1.348 nan 8.150 nan 0.000 0.454 146 A N -0.395 122.421 122.820 -0.007 0.000 2.485 146 A HA 0.563 4.883 4.320 -0.000 0.000 0.285 146 A C -0.973 176.621 177.584 0.017 0.000 1.045 146 A CA -0.728 51.312 52.037 0.005 0.000 0.792 146 A CB 0.284 19.284 19.000 0.000 0.000 1.307 146 A HN 0.193 nan 8.150 nan 0.000 0.406 147 L N 3.567 124.811 121.223 0.034 0.000 2.529 147 L HA 0.200 4.539 4.340 -0.000 0.000 0.287 147 L C -1.138 175.759 176.870 0.044 0.000 1.241 147 L CA -0.031 54.840 54.840 0.052 0.000 0.857 147 L CB 0.013 42.115 42.059 0.072 0.000 1.113 147 L HN 0.583 nan 8.230 nan 0.000 0.504 148 P HA 0.067 nan 4.420 nan 0.000 0.266 148 P C -0.251 177.108 177.300 0.099 0.000 1.381 148 P CA 0.032 63.182 63.100 0.083 0.000 0.940 148 P CB 0.528 32.272 31.700 0.073 0.000 1.435 149 V N 2.969 122.916 119.914 0.055 0.000 2.364 149 V HA 0.063 4.183 4.120 -0.000 0.000 0.252 149 V C 1.140 177.224 176.094 -0.016 0.000 1.075 149 V CA -0.143 62.178 62.300 0.034 0.000 1.033 149 V CB -1.012 30.822 31.823 0.017 0.000 1.116 149 V HN 0.384 nan 8.190 nan 0.000 0.488 150 C N 4.324 123.593 119.300 -0.052 0.000 2.614 150 C HA 0.919 5.379 4.460 -0.000 0.000 0.320 150 C C -0.397 174.407 174.990 -0.309 0.000 1.200 150 C CA -1.267 57.620 59.018 -0.218 0.000 1.700 150 C CB 1.507 29.038 27.740 -0.347 0.000 2.275 150 C HN 0.898 nan 8.230 nan 0.000 0.492 151 K N 1.555 121.729 120.400 -0.377 0.000 2.345 151 K HA 0.711 5.031 4.320 -0.000 0.000 0.255 151 K C -1.585 174.746 176.600 -0.448 0.000 0.934 151 K CA -0.309 55.796 56.287 -0.303 0.000 0.801 151 K CB 1.180 33.596 32.500 -0.140 0.000 1.137 151 K HN 0.562 nan 8.250 nan 0.000 0.424 152 F N 1.713 121.599 119.950 -0.106 0.000 2.405 152 F HA 0.238 4.765 4.527 -0.000 0.000 0.355 152 F C 0.530 176.302 175.800 -0.046 0.000 1.121 152 F CA -0.490 57.466 58.000 -0.073 0.000 1.112 152 F CB 1.741 40.692 39.000 -0.081 0.000 1.126 152 F HN 0.536 nan 8.300 nan 0.000 0.481 153 Q N 3.052 122.920 119.800 0.112 0.000 2.290 153 Q HA 0.558 4.898 4.340 -0.000 0.000 0.259 153 Q C -1.506 174.558 176.000 0.108 0.000 0.941 153 Q CA -0.595 55.259 55.803 0.085 0.000 0.912 153 Q CB 1.562 30.324 28.738 0.039 0.000 1.244 153 Q HN 0.568 nan 8.270 nan 0.000 0.441 154 V N 5.035 125.019 119.914 0.117 0.000 2.334 154 V HA 0.294 4.414 4.120 -0.000 0.000 0.281 154 V C -0.428 175.746 176.094 0.134 0.000 1.016 154 V CA -0.699 61.669 62.300 0.114 0.000 0.832 154 V CB 1.474 33.345 31.823 0.080 0.000 0.999 154 V HN 0.566 nan 8.190 nan 0.000 0.439 155 V N 6.325 126.299 119.914 0.100 0.000 2.333 155 V HA 0.402 4.522 4.120 -0.000 0.000 0.274 155 V C 0.057 176.204 176.094 0.090 0.000 1.028 155 V CA -0.442 61.912 62.300 0.090 0.000 0.851 155 V CB 1.448 33.306 31.823 0.059 0.000 1.000 155 V HN 0.596 nan 8.190 nan 0.000 0.456 156 I N 8.055 128.689 120.570 0.107 0.000 2.281 156 I HA 0.306 4.476 4.170 -0.000 0.000 0.293 156 I C -1.643 174.515 176.117 0.069 0.000 1.085 156 I CA -2.299 59.056 61.300 0.091 0.000 1.257 156 I CB 0.823 38.888 38.000 0.109 0.000 1.430 156 I HN 0.413 nan 8.210 nan 0.000 0.489 157 P HA 0.138 nan 4.420 nan 0.000 0.268 157 P C -0.078 177.248 177.300 0.043 0.000 1.208 157 P CA -0.077 63.050 63.100 0.045 0.000 0.777 157 P CB 0.637 32.361 31.700 0.041 0.000 0.875 158 K N 0.105 120.527 120.400 0.035 0.000 2.107 158 K HA 0.671 4.990 4.320 -0.000 0.000 0.251 158 K C 0.561 177.178 176.600 0.028 0.000 1.012 158 K CA 0.364 56.670 56.287 0.033 0.000 0.920 158 K CB -0.150 32.367 32.500 0.028 0.000 1.033 158 K HN 0.999 nan 8.250 nan 0.000 0.478 159 S N 0.000 115.716 115.700 0.026 0.000 2.498 159 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 159 S CA 0.000 nan 58.200 nan 0.000 1.107 159 S CB 0.000 nan 63.200 nan 0.000 0.593 159 S HN 0.000 nan 8.310 nan 0.000 0.517