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 3ou6_1_C DATA FIRST_RESID 7 DATA SEQUENCE LIESQLSYYR ARASEYDATF VPYMDSAAPA ALERLRAGNI RGDVLELASG DATA SEQUENCE TGYWTRHLSG LADRVTALDG SAEMIAEAGR HGLDNVEFRQ QDLFDWTPDR DATA SEQUENCE QWDAVFFAHW LAHVPDDRFE AFWESVRSAV APGGVVEFVD VTDHERRLEQ DATA SEQUENCE QDDSEPEVAV RRTLQDGRSF RIVKVFRSPA ELTERLTALG WSCSVDEVHP DATA SEQUENCE GFLYATCR 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.869 176.870 -0.001 0.000 1.165 7 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 7 L CB 0.000 42.041 42.059 -0.031 0.000 0.961 8 I N 1.137 121.671 120.570 -0.060 0.000 2.226 8 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 8 I C 1.877 178.038 176.117 0.073 0.000 1.100 8 I CA 2.117 63.373 61.300 -0.072 0.000 1.374 8 I CB 0.061 37.877 38.000 -0.308 0.000 1.057 8 I HN 0.435 nan 8.210 nan 0.000 0.413 9 E N -0.298 119.940 120.200 0.063 0.000 2.072 9 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 9 E C 2.207 178.887 176.600 0.132 0.000 0.985 9 E CA 1.347 57.807 56.400 0.100 0.000 0.801 9 E CB -0.270 29.475 29.700 0.076 0.000 0.750 9 E HN 0.253 nan 8.360 nan 0.000 0.452 10 S N 0.718 116.494 115.700 0.126 0.000 2.370 10 S HA -0.293 4.177 4.470 -0.000 0.000 0.226 10 S C 2.179 176.906 174.600 0.211 0.000 1.033 10 S CA 1.786 60.099 58.200 0.189 0.000 1.011 10 S CB -0.141 63.138 63.200 0.132 0.000 0.852 10 S HN 0.342 nan 8.310 nan 0.000 0.457 11 Q N -0.285 119.611 119.800 0.160 0.000 2.079 11 Q HA -0.117 4.223 4.340 -0.000 0.000 0.200 11 Q C 2.181 178.335 176.000 0.257 0.000 0.974 11 Q CA 1.544 57.457 55.803 0.183 0.000 0.840 11 Q CB -0.308 28.557 28.738 0.212 0.000 0.898 11 Q HN 0.520 nan 8.270 nan 0.000 0.430 12 L N 0.538 121.905 121.223 0.241 0.000 2.017 12 L HA -0.132 4.207 4.340 -0.000 0.000 0.208 12 L C 2.214 179.141 176.870 0.095 0.000 1.073 12 L CA 2.093 57.056 54.840 0.205 0.000 0.745 12 L CB -0.725 41.435 42.059 0.167 0.000 0.894 12 L HN 0.142 nan 8.230 nan 0.000 0.432 13 S N -1.419 114.329 115.700 0.081 0.000 2.400 13 S HA -0.252 4.218 4.470 -0.000 0.000 0.232 13 S C 1.828 176.231 174.600 -0.329 0.000 1.025 13 S CA 1.450 59.663 58.200 0.022 0.000 0.993 13 S CB -0.750 62.586 63.200 0.228 0.000 0.808 13 S HN 0.653 nan 8.310 nan 0.000 0.478 14 Y N 1.373 121.227 120.300 -0.743 0.000 2.145 14 Y HA -0.238 4.312 4.550 -0.000 0.000 0.286 14 Y C 1.905 177.341 175.900 -0.773 0.000 1.145 14 Y CA 1.329 58.623 58.100 -1.344 0.000 1.148 14 Y CB -0.676 37.199 38.460 -0.976 0.000 0.981 14 Y HN 0.220 nan 8.280 nan 0.000 0.507 15 Y N 0.190 120.232 120.300 -0.430 0.000 2.263 15 Y HA -0.112 4.438 4.550 -0.000 0.000 0.292 15 Y C 2.611 178.305 175.900 -0.344 0.000 1.130 15 Y CA 1.627 59.461 58.100 -0.443 0.000 1.179 15 Y CB -0.592 37.707 38.460 -0.267 0.000 0.998 15 Y HN -0.001 nan 8.280 nan 0.000 0.532 16 R N -0.031 120.397 120.500 -0.121 0.000 2.112 16 R HA -0.246 4.094 4.340 -0.000 0.000 0.242 16 R C 2.510 178.723 176.300 -0.145 0.000 1.137 16 R CA 1.667 57.701 56.100 -0.111 0.000 0.944 16 R CB -0.797 29.466 30.300 -0.061 0.000 0.857 16 R HN 0.346 nan 8.270 nan 0.000 0.435 17 A N 0.702 123.387 122.820 -0.225 0.000 1.930 17 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 17 A C 2.098 179.565 177.584 -0.195 0.000 1.175 17 A CA 1.345 53.275 52.037 -0.178 0.000 0.627 17 A CB -0.381 18.512 19.000 -0.179 0.000 0.815 17 A HN 0.243 nan 8.150 nan 0.000 0.443 18 R N -0.559 119.740 120.500 -0.336 0.000 2.275 18 R HA 0.146 4.486 4.340 -0.000 0.000 0.199 18 R C 2.064 178.320 176.300 -0.073 0.000 0.989 18 R CA 0.903 56.846 56.100 -0.263 0.000 1.016 18 R CB -0.305 29.671 30.300 -0.540 0.000 0.918 18 R HN 0.427 nan 8.270 nan 0.000 0.473 19 A N 0.553 123.323 122.820 -0.083 0.000 1.917 19 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 19 A C 2.080 179.669 177.584 0.009 0.000 1.182 19 A CA 2.123 54.138 52.037 -0.037 0.000 0.633 19 A CB -0.646 18.303 19.000 -0.085 0.000 0.819 19 A HN 0.557 nan 8.150 nan 0.000 0.448 20 S N 0.220 115.913 115.700 -0.011 0.000 2.461 20 S HA -0.110 4.360 4.470 -0.000 0.000 0.228 20 S C 1.422 176.031 174.600 0.016 0.000 1.005 20 S CA 1.061 59.257 58.200 -0.006 0.000 0.942 20 S CB -0.346 62.843 63.200 -0.018 0.000 0.776 20 S HN 0.838 nan 8.310 nan 0.000 0.514 21 E N -0.787 119.431 120.200 0.029 0.000 2.501 21 E HA 0.114 4.464 4.350 -0.000 0.000 0.201 21 E C 1.340 177.983 176.600 0.071 0.000 1.016 21 E CA -0.545 55.875 56.400 0.032 0.000 0.920 21 E CB -0.478 29.229 29.700 0.012 0.000 1.023 21 E HN 0.561 nan 8.360 nan 0.000 0.474 22 Y N 2.509 122.807 120.300 -0.003 0.000 2.128 22 Y HA -0.210 4.340 4.550 -0.000 0.000 0.284 22 Y C 1.489 177.456 175.900 0.112 0.000 1.154 22 Y CA 2.199 60.331 58.100 0.052 0.000 1.149 22 Y CB 0.032 38.534 38.460 0.070 0.000 0.976 22 Y HN -0.002 nan 8.280 nan 0.000 0.505 23 D N -0.117 120.370 120.400 0.145 0.000 2.350 23 D HA -0.072 4.568 4.640 -0.000 0.000 0.216 23 D C 1.902 178.172 176.300 -0.050 0.000 0.968 23 D CA 1.023 55.029 54.000 0.011 0.000 0.894 23 D CB -0.240 40.579 40.800 0.031 0.000 0.909 23 D HN 0.505 nan 8.370 nan 0.000 0.520 24 A N -0.089 122.715 122.820 -0.026 0.000 2.123 24 A HA 0.005 4.325 4.320 -0.000 0.000 0.214 24 A C 2.063 179.627 177.584 -0.034 0.000 1.152 24 A CA 1.597 53.618 52.037 -0.027 0.000 0.728 24 A CB -0.015 18.977 19.000 -0.012 0.000 0.814 24 A HN 0.327 nan 8.150 nan 0.000 0.464 25 T N -6.260 108.259 114.554 -0.059 0.000 3.176 25 T HA 0.394 4.744 4.350 -0.000 0.000 0.259 25 T C 0.521 175.188 174.700 -0.055 0.000 0.978 25 T CA 0.522 62.585 62.100 -0.061 0.000 1.050 25 T CB -0.152 68.677 68.868 -0.064 0.000 1.136 25 T HN 0.892 nan 8.240 nan 0.000 0.465 26 F N 1.103 120.773 119.950 -0.466 0.000 2.183 26 F HA -0.201 4.326 4.527 -0.000 0.000 0.318 26 F C -0.938 174.615 175.800 -0.412 0.000 0.131 26 F CA -0.243 57.383 58.000 -0.624 0.000 0.912 26 F CB -0.761 38.013 39.000 -0.378 0.000 4.135 26 F HN 0.212 nan 8.300 nan 0.000 0.137 27 V N 4.059 123.299 119.914 -1.123 0.000 2.432 27 V HA 0.343 4.463 4.120 -0.000 0.000 0.275 27 V C -2.003 173.857 176.094 -0.390 0.000 1.043 27 V CA -1.187 60.676 62.300 -0.728 0.000 0.925 27 V CB 1.066 32.296 31.823 -0.988 0.000 0.985 27 V HN 0.505 nan 8.190 nan 0.000 0.466 28 P HA 0.067 nan 4.420 nan 0.000 0.261 28 P C -0.372 176.933 177.300 0.007 0.000 1.183 28 P CA 0.492 63.452 63.100 -0.233 0.000 0.761 28 P CB -0.066 31.539 31.700 -0.157 0.000 0.785 29 Y N -0.303 120.098 120.300 0.169 0.000 4.916 29 Y HA -0.282 4.268 4.550 -0.000 0.000 0.247 29 Y C 1.767 177.674 175.900 0.013 0.000 0.962 29 Y CA 0.940 59.172 58.100 0.221 0.000 1.933 29 Y CB -2.783 35.927 38.460 0.417 0.000 1.451 29 Y HN 0.272 nan 8.280 nan 0.000 0.539 30 M N 1.114 120.729 119.600 0.024 0.000 2.106 30 M HA -0.187 4.293 4.480 -0.000 0.000 0.259 30 M C 1.649 177.871 176.300 -0.130 0.000 1.068 30 M CA 2.409 57.562 55.300 -0.244 0.000 1.100 30 M CB -0.402 32.046 32.600 -0.254 0.000 1.351 30 M HN 0.230 nan 8.290 nan 0.000 0.404 31 D N -0.783 119.637 120.400 0.034 0.000 2.221 31 D HA -0.119 4.521 4.640 -0.000 0.000 0.204 31 D C 1.936 178.228 176.300 -0.013 0.000 0.982 31 D CA 1.560 55.595 54.000 0.058 0.000 0.857 31 D CB -0.204 40.653 40.800 0.095 0.000 0.934 31 D HN 0.408 nan 8.370 nan 0.000 0.475 32 S N 0.313 115.991 115.700 -0.038 0.000 2.383 32 S HA -0.052 4.418 4.470 -0.000 0.000 0.227 32 S C 2.016 176.306 174.600 -0.518 0.000 1.026 32 S CA 0.991 59.116 58.200 -0.124 0.000 0.981 32 S CB 0.094 63.333 63.200 0.065 0.000 0.818 32 S HN 0.366 nan 8.310 nan 0.000 0.472 33 A N 0.825 123.265 122.820 -0.633 0.000 2.195 33 A HA 0.597 4.917 4.320 -0.000 0.000 0.210 33 A C 2.130 179.561 177.584 -0.256 0.000 1.165 33 A CA 0.855 52.454 52.037 -0.729 0.000 0.806 33 A CB -0.568 17.831 19.000 -1.003 0.000 0.847 33 A HN 0.419 nan 8.150 nan 0.000 0.482 34 A N 1.411 124.169 122.820 -0.103 0.000 1.892 34 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 34 A C 0.183 177.822 177.584 0.092 0.000 1.188 34 A CA 2.083 54.188 52.037 0.114 0.000 0.631 34 A CB -1.649 17.445 19.000 0.158 0.000 0.822 34 A HN 0.437 nan 8.150 nan 0.000 0.447 35 P HA -0.102 nan 4.420 nan 0.000 0.215 35 P C 1.716 179.038 177.300 0.036 0.000 1.153 35 P CA 1.923 65.038 63.100 0.024 0.000 0.853 35 P CB -0.154 31.556 31.700 0.016 0.000 0.788 36 A N -0.055 122.792 122.820 0.045 0.000 1.933 36 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 36 A C 2.308 179.930 177.584 0.062 0.000 1.175 36 A CA 2.028 54.108 52.037 0.070 0.000 0.628 36 A CB -1.550 17.535 19.000 0.142 0.000 0.814 36 A HN 0.200 nan 8.150 nan 0.000 0.444 37 A N -0.458 122.441 122.820 0.131 0.000 1.929 37 A HA 0.069 4.389 4.320 -0.000 0.000 0.216 37 A C 2.101 179.764 177.584 0.130 0.000 1.176 37 A CA 1.249 53.417 52.037 0.218 0.000 0.628 37 A CB -0.500 18.753 19.000 0.422 0.000 0.816 37 A HN 0.451 nan 8.150 nan 0.000 0.444 38 L N -0.519 120.783 121.223 0.132 0.000 2.141 38 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 38 L C 2.472 179.305 176.870 -0.061 0.000 1.094 38 L CA 1.254 56.111 54.840 0.028 0.000 0.763 38 L CB -0.467 41.564 42.059 -0.047 0.000 0.908 38 L HN 0.479 nan 8.230 nan 0.000 0.437 39 E N -0.424 119.735 120.200 -0.070 0.000 2.110 39 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 39 E C 2.296 178.788 176.600 -0.181 0.000 0.988 39 E CA 0.740 57.082 56.400 -0.095 0.000 0.804 39 E CB 0.052 29.713 29.700 -0.065 0.000 0.745 39 E HN 0.331 nan 8.360 nan 0.000 0.458 40 R N 0.371 120.666 120.500 -0.342 0.000 2.075 40 R HA -0.033 4.307 4.340 -0.000 0.000 0.226 40 R C 2.415 178.407 176.300 -0.513 0.000 1.114 40 R CA 0.416 56.146 56.100 -0.617 0.000 0.972 40 R CB -0.670 28.823 30.300 -1.345 0.000 0.869 40 R HN 0.176 nan 8.270 nan 0.000 0.437 41 L N 1.439 122.459 121.223 -0.339 0.000 2.083 41 L HA -0.117 4.222 4.340 -0.000 0.000 0.209 41 L C 1.760 178.598 176.870 -0.053 0.000 1.083 41 L CA 1.757 56.573 54.840 -0.039 0.000 0.752 41 L CB -0.084 42.015 42.059 0.068 0.000 0.899 41 L HN -0.009 nan 8.230 nan 0.000 0.433 42 R N -0.787 119.667 120.500 -0.077 0.000 2.334 42 R HA 0.226 4.566 4.340 -0.000 0.000 0.220 42 R C 1.771 178.044 176.300 -0.045 0.000 0.917 42 R CA 0.505 56.576 56.100 -0.049 0.000 1.073 42 R CB -0.157 30.117 30.300 -0.044 0.000 1.056 42 R HN 0.373 nan 8.270 nan 0.000 0.506 43 A N 0.825 123.608 122.820 -0.063 0.000 2.216 43 A HA 0.075 4.395 4.320 -0.000 0.000 0.214 43 A C 1.563 179.137 177.584 -0.016 0.000 1.160 43 A CA 1.191 53.200 52.037 -0.047 0.000 0.725 43 A CB -0.211 18.748 19.000 -0.069 0.000 0.784 43 A HN 0.470 nan 8.150 nan 0.000 0.472 44 G N -1.177 107.620 108.800 -0.004 0.000 2.179 44 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.220 44 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.220 44 G C 0.722 175.640 174.900 0.030 0.000 0.990 44 G CA 0.419 45.526 45.100 0.011 0.000 0.646 44 G HN 0.432 nan 8.290 nan 0.000 0.517 45 N N 0.152 118.877 118.700 0.043 0.000 2.300 45 N HA 0.065 4.805 4.740 -0.000 0.000 0.179 45 N C 0.948 176.506 175.510 0.080 0.000 1.016 45 N CA 0.660 53.751 53.050 0.070 0.000 0.876 45 N CB 0.087 38.629 38.487 0.092 0.000 0.979 45 N HN 0.385 nan 8.380 nan 0.000 0.432 46 I N 3.175 123.786 120.570 0.068 0.000 2.347 46 I HA 0.136 4.306 4.170 -0.000 0.000 0.294 46 I C 0.707 176.850 176.117 0.043 0.000 1.090 46 I CA 0.234 61.568 61.300 0.057 0.000 1.314 46 I CB -0.900 37.107 38.000 0.012 0.000 1.423 46 I HN 0.225 nan 8.210 nan 0.000 0.503 47 R N 3.520 124.055 120.500 0.058 0.000 2.741 47 R HA 0.668 5.007 4.340 -0.000 0.000 0.276 47 R C 0.090 176.430 176.300 0.067 0.000 1.028 47 R CA -0.292 55.838 56.100 0.050 0.000 0.865 47 R CB 0.628 30.953 30.300 0.042 0.000 1.268 47 R HN 0.636 nan 8.270 nan 0.000 0.475 48 G N 1.185 110.019 108.800 0.057 0.000 2.527 48 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.268 48 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.268 48 G C -1.079 173.875 174.900 0.089 0.000 1.175 48 G CA 0.568 45.707 45.100 0.065 0.000 0.962 48 G HN 0.772 nan 8.290 nan 0.000 0.560 49 D N 0.354 120.827 120.400 0.122 0.000 2.313 49 D HA 0.534 5.174 4.640 -0.000 0.000 0.239 49 D C 0.031 176.529 176.300 0.331 0.000 1.142 49 D CA 0.104 54.225 54.000 0.202 0.000 0.847 49 D CB 1.463 42.359 40.800 0.160 0.000 1.082 49 D HN 0.410 nan 8.370 nan 0.000 0.480 50 V N 3.797 123.880 119.914 0.281 0.000 2.555 50 V HA 0.384 4.504 4.120 -0.000 0.000 0.302 50 V C -0.546 175.521 176.094 -0.046 0.000 1.038 50 V CA -0.961 61.437 62.300 0.163 0.000 0.887 50 V CB 1.795 33.667 31.823 0.082 0.000 0.991 50 V HN 0.361 nan 8.190 nan 0.000 0.434 51 L N 4.283 125.331 121.223 -0.292 0.000 2.282 51 L HA 0.588 4.928 4.340 -0.000 0.000 0.288 51 L C -0.149 176.570 176.870 -0.251 0.000 1.033 51 L CA 0.318 54.768 54.840 -0.650 0.000 0.807 51 L CB 1.319 42.663 42.059 -1.192 0.000 1.209 51 L HN 0.797 nan 8.230 nan 0.000 0.423 52 E N 4.210 124.284 120.200 -0.209 0.000 2.166 52 E HA 0.432 4.782 4.350 -0.000 0.000 0.275 52 E C -1.595 174.896 176.600 -0.182 0.000 0.941 52 E CA -0.856 55.514 56.400 -0.049 0.000 0.784 52 E CB 1.237 30.977 29.700 0.066 0.000 1.115 52 E HN 0.466 nan 8.360 nan 0.000 0.399 53 L N 2.784 123.917 121.223 -0.150 0.000 2.317 53 L HA 0.443 4.783 4.340 -0.000 0.000 0.281 53 L C 0.254 176.856 176.870 -0.447 0.000 1.024 53 L CA -0.067 54.507 54.840 -0.442 0.000 0.810 53 L CB 0.941 42.645 42.059 -0.593 0.000 1.240 53 L HN 0.801 nan 8.230 nan 0.000 0.427 54 A N 2.101 124.523 122.820 -0.663 0.000 2.667 54 A HA -0.198 4.122 4.320 -0.000 0.000 0.298 54 A C 1.525 178.973 177.584 -0.227 0.000 1.483 54 A CA 0.899 52.583 52.037 -0.589 0.000 0.738 54 A CB -2.054 16.488 19.000 -0.762 0.000 1.067 54 A HN 0.941 nan 8.150 nan 0.000 0.451 55 S N -0.670 114.957 115.700 -0.122 0.000 2.442 55 S HA 0.268 4.738 4.470 -0.000 0.000 0.236 55 S C 2.536 177.186 174.600 0.084 0.000 1.007 55 S CA 1.279 59.528 58.200 0.081 0.000 0.965 55 S CB -0.705 62.603 63.200 0.181 0.000 0.773 55 S HN 2.693 nan 8.310 nan 0.000 0.504 56 G N 1.755 110.500 108.800 -0.092 0.000 2.611 56 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.301 56 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.301 56 G C 0.851 175.697 174.900 -0.090 0.000 1.233 56 G CA 1.597 46.577 45.100 -0.200 0.000 0.993 56 G HN 1.228 nan 8.290 nan 0.000 0.553 57 T N -1.144 113.406 114.554 -0.007 0.000 3.148 57 T HA 0.442 4.792 4.350 -0.000 0.000 0.253 57 T C 2.175 177.033 174.700 0.263 0.000 1.134 57 T CA 1.478 63.644 62.100 0.109 0.000 1.051 57 T CB -0.102 68.903 68.868 0.229 0.000 0.959 57 T HN 2.764 nan 8.240 nan 0.000 0.525 58 G N 0.578 109.548 108.800 0.283 0.000 2.132 58 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.228 58 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.228 58 G C 0.188 175.154 174.900 0.110 0.000 1.000 58 G CA 0.276 45.547 45.100 0.285 0.000 0.693 58 G HN 0.600 nan 8.290 nan 0.000 0.515 59 Y N -0.523 119.830 120.300 0.087 0.000 2.128 59 Y HA -0.066 4.484 4.550 -0.000 0.000 0.284 59 Y C 2.485 178.254 175.900 -0.218 0.000 1.154 59 Y CA 2.674 60.684 58.100 -0.150 0.000 1.149 59 Y CB -0.141 38.256 38.460 -0.105 0.000 0.976 59 Y HN 0.376 nan 8.280 nan 0.000 0.505 60 W N -0.118 121.451 121.300 0.448 0.000 2.476 60 W HA -0.062 4.598 4.660 -0.000 0.000 0.281 60 W C 2.487 179.058 176.519 0.086 0.000 1.230 60 W CA 1.471 59.017 57.345 0.335 0.000 1.287 60 W CB -0.717 29.059 29.460 0.527 0.000 1.108 60 W HN -0.109 nan 8.180 nan 0.000 0.567 61 T N 0.258 114.964 114.554 0.254 0.000 2.699 61 T HA -0.295 4.055 4.350 -0.000 0.000 0.268 61 T C 1.751 176.415 174.700 -0.060 0.000 1.036 61 T CA 1.675 63.837 62.100 0.105 0.000 1.147 61 T CB -0.353 68.624 68.868 0.181 0.000 0.862 61 T HN 0.153 nan 8.240 nan 0.000 0.446 62 R N -0.109 120.241 120.500 -0.250 0.000 2.081 62 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 62 R C 2.454 178.558 176.300 -0.327 0.000 1.131 62 R CA 1.369 57.237 56.100 -0.387 0.000 0.960 62 R CB -0.195 29.695 30.300 -0.683 0.000 0.856 62 R HN 0.534 nan 8.270 nan 0.000 0.436 63 H N 0.384 119.330 119.070 -0.206 0.000 2.357 63 H HA -0.086 4.470 4.556 -0.000 0.000 0.301 63 H C 2.226 177.498 175.328 -0.094 0.000 1.082 63 H CA 1.522 57.483 56.048 -0.145 0.000 1.342 63 H CB -0.167 29.532 29.762 -0.105 0.000 1.389 63 H HN 0.223 nan 8.280 nan 0.000 0.511 64 L N 0.095 121.343 121.223 0.041 0.000 2.042 64 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 64 L C 2.832 179.689 176.870 -0.022 0.000 1.076 64 L CA 1.287 56.118 54.840 -0.014 0.000 0.749 64 L CB -0.557 41.491 42.059 -0.020 0.000 0.893 64 L HN 0.209 nan 8.230 nan 0.000 0.432 65 S N 0.453 116.127 115.700 -0.042 0.000 2.365 65 S HA -0.188 4.282 4.470 -0.000 0.000 0.225 65 S C 2.023 176.602 174.600 -0.035 0.000 1.039 65 S CA 1.669 59.840 58.200 -0.048 0.000 1.033 65 S CB -0.584 62.576 63.200 -0.066 0.000 0.887 65 S HN 0.523 nan 8.310 nan 0.000 0.447 66 G N 0.639 109.415 108.800 -0.040 0.000 2.448 66 G HA2 -0.015 3.944 3.960 -0.000 0.000 0.219 66 G HA3 -0.015 3.944 3.960 -0.000 0.000 0.219 66 G C 1.374 176.269 174.900 -0.008 0.000 1.127 66 G CA 0.789 45.874 45.100 -0.026 0.000 0.766 66 G HN 0.550 nan 8.290 nan 0.000 0.552 67 L N -0.251 120.971 121.223 -0.001 0.000 2.354 67 L HA 0.393 4.733 4.340 -0.000 0.000 0.212 67 L C 1.553 178.428 176.870 0.009 0.000 1.091 67 L CA 0.149 54.991 54.840 0.004 0.000 0.828 67 L CB 0.036 42.097 42.059 0.002 0.000 0.973 67 L HN 0.236 nan 8.230 nan 0.000 0.461 68 A N -0.766 122.059 122.820 0.008 0.000 2.322 68 A HA 0.350 4.670 4.320 -0.000 0.000 0.327 68 A C 0.032 177.626 177.584 0.017 0.000 1.134 68 A CA -0.582 51.468 52.037 0.021 0.000 0.831 68 A CB 0.851 19.868 19.000 0.028 0.000 1.288 68 A HN -0.007 nan 8.150 nan 0.000 0.472 69 D N 0.168 120.585 120.400 0.027 0.000 2.077 69 D HA -0.008 4.632 4.640 -0.000 0.000 0.196 69 D C 0.368 176.682 176.300 0.022 0.000 0.986 69 D CA 1.480 55.493 54.000 0.023 0.000 0.829 69 D CB 0.068 40.884 40.800 0.028 0.000 0.983 69 D HN 0.518 nan 8.370 nan 0.000 0.453 70 R N -0.346 120.178 120.500 0.041 0.000 2.628 70 R HA 0.576 4.916 4.340 -0.000 0.000 0.288 70 R C -1.273 175.060 176.300 0.055 0.000 0.980 70 R CA -0.582 55.543 56.100 0.043 0.000 0.891 70 R CB 3.069 33.407 30.300 0.064 0.000 1.188 70 R HN -0.200 nan 8.270 nan 0.000 0.450 71 V N 1.985 121.898 119.914 -0.001 0.000 2.448 71 V HA 0.382 4.502 4.120 -0.000 0.000 0.295 71 V C -0.223 175.826 176.094 -0.076 0.000 1.025 71 V CA -0.686 61.590 62.300 -0.040 0.000 0.859 71 V CB 1.974 33.735 31.823 -0.102 0.000 0.988 71 V HN 0.755 nan 8.190 nan 0.000 0.431 72 T N 4.406 118.927 114.554 -0.056 0.000 2.749 72 T HA 0.659 5.009 4.350 -0.000 0.000 0.287 72 T C 0.071 174.626 174.700 -0.243 0.000 0.970 72 T CA -0.225 61.812 62.100 -0.106 0.000 0.980 72 T CB 1.288 70.199 68.868 0.072 0.000 0.924 72 T HN 0.897 nan 8.240 nan 0.000 0.456 73 A N 4.150 126.814 122.820 -0.260 0.000 2.273 73 A HA 0.716 5.036 4.320 -0.000 0.000 0.315 73 A C -0.839 176.676 177.584 -0.115 0.000 1.256 73 A CA -0.654 51.264 52.037 -0.198 0.000 0.851 73 A CB 0.270 19.129 19.000 -0.234 0.000 1.172 73 A HN 0.614 nan 8.150 nan 0.000 0.508 74 L N 2.287 123.375 121.223 -0.224 0.000 2.322 74 L HA 0.649 4.989 4.340 -0.000 0.000 0.279 74 L C 0.062 176.740 176.870 -0.321 0.000 1.036 74 L CA 0.132 54.793 54.840 -0.298 0.000 0.807 74 L CB 1.447 43.191 42.059 -0.525 0.000 1.226 74 L HN 0.764 nan 8.230 nan 0.000 0.433 75 D N 0.604 120.834 120.400 -0.284 0.000 2.736 75 D HA 0.275 4.915 4.640 -0.000 0.000 0.223 75 D C 0.465 176.593 176.300 -0.286 0.000 1.231 75 D CA -0.311 53.492 54.000 -0.328 0.000 0.818 75 D CB 2.599 43.261 40.800 -0.232 0.000 1.587 75 D HN 0.580 nan 8.370 nan 0.000 0.463 76 G N 0.718 109.333 108.800 -0.309 0.000 2.572 76 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.216 76 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.216 76 G C 0.627 175.453 174.900 -0.124 0.000 1.133 76 G CA 0.494 45.475 45.100 -0.198 0.000 0.791 76 G HN 0.271 nan 8.290 nan 0.000 0.538 77 S N -0.291 115.324 115.700 -0.141 0.000 2.433 77 S HA 0.606 5.076 4.470 -0.000 0.000 0.310 77 S C 1.305 175.837 174.600 -0.114 0.000 1.097 77 S CA 0.164 58.299 58.200 -0.108 0.000 1.103 77 S CB 1.532 64.667 63.200 -0.109 0.000 0.992 77 S HN 0.330 nan 8.310 nan 0.000 0.469 78 A N 4.527 127.295 122.820 -0.086 0.000 1.933 78 A HA -0.006 4.314 4.320 -0.000 0.000 0.218 78 A C 1.741 179.263 177.584 -0.103 0.000 1.175 78 A CA 1.680 53.666 52.037 -0.085 0.000 0.628 78 A CB -0.712 18.254 19.000 -0.056 0.000 0.814 78 A HN 0.852 nan 8.150 nan 0.000 0.444 79 E N -0.478 119.665 120.200 -0.095 0.000 2.077 79 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 79 E C 2.040 178.561 176.600 -0.131 0.000 0.989 79 E CA 1.338 57.679 56.400 -0.099 0.000 0.800 79 E CB -0.294 29.358 29.700 -0.081 0.000 0.746 79 E HN 0.456 nan 8.360 nan 0.000 0.452 80 M N -0.028 119.481 119.600 -0.152 0.000 2.117 80 M HA -0.084 4.396 4.480 -0.000 0.000 0.262 80 M C 2.338 178.493 176.300 -0.241 0.000 1.065 80 M CA 1.302 56.490 55.300 -0.187 0.000 1.114 80 M CB -0.632 31.837 32.600 -0.218 0.000 1.361 80 M HN 0.165 nan 8.290 nan 0.000 0.408 81 I N 0.106 120.517 120.570 -0.265 0.000 2.208 81 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 81 I C 2.593 178.441 176.117 -0.448 0.000 1.097 81 I CA 1.316 62.362 61.300 -0.424 0.000 1.363 81 I CB -0.620 37.222 38.000 -0.263 0.000 1.051 81 I HN 0.219 nan 8.210 nan 0.000 0.413 82 A N 0.483 123.145 122.820 -0.264 0.000 1.877 82 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 82 A C 2.230 179.685 177.584 -0.216 0.000 1.186 82 A CA 1.526 53.440 52.037 -0.207 0.000 0.620 82 A CB -0.486 18.435 19.000 -0.132 0.000 0.822 82 A HN 0.357 nan 8.150 nan 0.000 0.443 83 E N 0.008 120.092 120.200 -0.194 0.000 2.085 83 E HA -0.194 4.155 4.350 -0.000 0.000 0.194 83 E C 2.296 178.762 176.600 -0.223 0.000 0.994 83 E CA 1.348 57.645 56.400 -0.171 0.000 0.801 83 E CB -0.656 28.978 29.700 -0.110 0.000 0.743 83 E HN 0.594 nan 8.360 nan 0.000 0.453 84 A N 1.121 123.772 122.820 -0.282 0.000 2.019 84 A HA -0.058 4.262 4.320 -0.000 0.000 0.219 84 A C 2.462 179.895 177.584 -0.252 0.000 1.164 84 A CA 1.621 53.510 52.037 -0.246 0.000 0.644 84 A CB -0.969 17.746 19.000 -0.474 0.000 0.805 84 A HN 0.332 nan 8.150 nan 0.000 0.449 85 G N 0.043 108.627 108.800 -0.361 0.000 2.479 85 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.220 85 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.220 85 G C 1.590 176.429 174.900 -0.101 0.000 1.115 85 G CA 1.021 46.024 45.100 -0.163 0.000 0.757 85 G HN 0.691 nan 8.290 nan 0.000 0.560 86 R N -0.216 120.162 120.500 -0.203 0.000 2.200 86 R HA -0.125 4.215 4.340 -0.000 0.000 0.234 86 R C 1.812 177.965 176.300 -0.244 0.000 1.127 86 R CA 1.348 57.302 56.100 -0.243 0.000 0.989 86 R CB -0.451 29.656 30.300 -0.320 0.000 0.869 86 R HN 0.426 nan 8.270 nan 0.000 0.459 87 H N -0.291 118.772 119.070 -0.012 0.000 2.535 87 H HA 0.104 4.659 4.556 -0.000 0.000 0.273 87 H C 1.037 176.368 175.328 0.004 0.000 0.983 87 H CA 0.959 57.001 56.048 -0.010 0.000 1.238 87 H CB 0.244 30.007 29.762 0.003 0.000 1.412 87 H HN 0.528 nan 8.280 nan 0.000 0.562 88 G N 1.529 110.396 108.800 0.113 0.000 2.323 88 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.292 88 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.292 88 G C 0.010 174.960 174.900 0.083 0.000 1.040 88 G CA 0.071 45.218 45.100 0.078 0.000 0.942 88 G HN 0.295 nan 8.290 nan 0.000 0.506 89 L N 0.053 121.349 121.223 0.122 0.000 2.315 89 L HA 0.286 4.625 4.340 -0.000 0.000 0.283 89 L C 1.156 178.049 176.870 0.039 0.000 1.089 89 L CA -0.772 54.108 54.840 0.067 0.000 0.833 89 L CB 0.769 42.864 42.059 0.060 0.000 1.170 89 L HN 0.034 nan 8.230 nan 0.000 0.442 90 D N 1.706 122.116 120.400 0.016 0.000 2.224 90 D HA -0.100 4.540 4.640 -0.000 0.000 0.205 90 D C 1.143 177.440 176.300 -0.004 0.000 0.965 90 D CA 1.037 55.043 54.000 0.010 0.000 0.852 90 D CB 0.205 41.009 40.800 0.007 0.000 0.947 90 D HN 0.641 nan 8.370 nan 0.000 0.494 91 N N 0.179 118.867 118.700 -0.020 0.000 2.273 91 N HA 0.003 4.743 4.740 -0.000 0.000 0.231 91 N C -0.563 174.908 175.510 -0.064 0.000 1.134 91 N CA -0.098 52.936 53.050 -0.028 0.000 0.856 91 N CB 0.445 38.922 38.487 -0.017 0.000 1.068 91 N HN -0.168 nan 8.380 nan 0.000 0.510 92 V N 0.523 120.371 119.914 -0.109 0.000 2.448 92 V HA 0.313 4.433 4.120 -0.000 0.000 0.295 92 V C -0.227 175.694 176.094 -0.287 0.000 1.025 92 V CA -0.900 61.245 62.300 -0.259 0.000 0.859 92 V CB 2.054 33.623 31.823 -0.424 0.000 0.988 92 V HN 0.217 nan 8.190 nan 0.000 0.431 93 E N 3.939 123.977 120.200 -0.268 0.000 2.133 93 E HA 0.458 4.808 4.350 -0.000 0.000 0.274 93 E C -1.517 174.920 176.600 -0.271 0.000 0.930 93 E CA -0.545 55.754 56.400 -0.168 0.000 0.770 93 E CB 0.990 30.670 29.700 -0.033 0.000 1.104 93 E HN 0.499 nan 8.360 nan 0.000 0.403 94 F N 3.143 123.092 119.950 -0.002 0.000 2.384 94 F HA 0.425 4.952 4.527 -0.000 0.000 0.338 94 F C 0.723 176.504 175.800 -0.033 0.000 1.103 94 F CA -0.351 57.632 58.000 -0.028 0.000 1.157 94 F CB 1.077 40.058 39.000 -0.031 0.000 1.167 94 F HN 0.251 nan 8.300 nan 0.000 0.529 95 R N 1.463 122.037 120.500 0.122 0.000 2.628 95 R HA 0.268 4.608 4.340 -0.000 0.000 0.288 95 R C -1.085 175.206 176.300 -0.015 0.000 0.980 95 R CA -1.078 55.049 56.100 0.044 0.000 0.891 95 R CB 2.263 32.574 30.300 0.018 0.000 1.188 95 R HN 0.618 nan 8.270 nan 0.000 0.450 96 Q N 2.666 122.453 119.800 -0.022 0.000 2.288 96 Q HA 0.114 4.454 4.340 -0.000 0.000 0.258 96 Q C -1.125 174.825 176.000 -0.082 0.000 0.957 96 Q CA 0.036 55.801 55.803 -0.063 0.000 0.919 96 Q CB 1.018 29.730 28.738 -0.043 0.000 1.185 96 Q HN 0.406 nan 8.270 nan 0.000 0.408 97 Q N 3.106 122.813 119.800 -0.155 0.000 2.281 97 Q HA 0.188 4.527 4.340 -0.000 0.000 0.263 97 Q C -2.048 173.814 176.000 -0.231 0.000 0.989 97 Q CA -0.638 55.057 55.803 -0.179 0.000 0.852 97 Q CB 1.677 30.237 28.738 -0.297 0.000 1.337 97 Q HN 0.668 nan 8.270 nan 0.000 0.418 98 D N 3.633 123.965 120.400 -0.112 0.000 2.339 98 D HA 0.124 4.764 4.640 -0.000 0.000 0.256 98 D C 0.299 176.528 176.300 -0.119 0.000 1.214 98 D CA 0.120 54.072 54.000 -0.080 0.000 0.877 98 D CB 0.821 41.656 40.800 0.059 0.000 1.111 98 D HN 0.775 nan 8.370 nan 0.000 0.478 99 L N 3.161 124.176 121.223 -0.346 0.000 2.478 99 L HA 0.007 4.347 4.340 -0.000 0.000 0.223 99 L C 1.186 178.005 176.870 -0.085 0.000 1.140 99 L CA 0.223 54.827 54.840 -0.394 0.000 0.842 99 L CB -0.224 41.335 42.059 -0.834 0.000 0.953 99 L HN 0.421 nan 8.230 nan 0.000 0.452 100 F N -0.949 119.116 119.950 0.192 0.000 2.789 100 F HA 0.062 4.589 4.527 -0.000 0.000 0.300 100 F C 0.758 176.671 175.800 0.189 0.000 1.132 100 F CA 0.107 58.231 58.000 0.207 0.000 1.404 100 F CB 0.018 39.110 39.000 0.154 0.000 1.114 100 F HN -0.036 nan 8.300 nan 0.000 0.584 101 D N -0.586 120.009 120.400 0.324 0.000 2.552 101 D HA 0.114 4.754 4.640 -0.000 0.000 0.285 101 D C -1.810 174.661 176.300 0.284 0.000 1.206 101 D CA -0.087 54.063 54.000 0.251 0.000 0.826 101 D CB 0.165 41.081 40.800 0.193 0.000 1.179 101 D HN 0.069 nan 8.370 nan 0.000 0.508 102 W N 3.064 124.394 121.300 0.049 0.000 3.216 102 W HA 0.411 5.071 4.660 -0.000 0.000 0.335 102 W C -1.658 174.868 176.519 0.012 0.000 1.077 102 W CA -0.740 56.612 57.345 0.011 0.000 1.252 102 W CB 0.914 30.352 29.460 -0.036 0.000 1.312 102 W HN 0.076 nan 8.180 nan 0.000 0.446 103 T N 4.909 119.207 114.554 -0.426 0.000 2.847 103 T HA 0.610 4.960 4.350 -0.000 0.000 0.291 103 T C -2.305 172.038 174.700 -0.595 0.000 0.998 103 T CA -1.680 60.054 62.100 -0.610 0.000 0.967 103 T CB 1.837 70.547 68.868 -0.263 0.000 0.954 103 T HN 0.339 nan 8.240 nan 0.000 0.441 104 P HA 0.337 nan 4.420 nan 0.000 0.272 104 P C -0.157 177.118 177.300 -0.041 0.000 1.240 104 P CA -0.192 62.793 63.100 -0.191 0.000 0.791 104 P CB 1.002 32.687 31.700 -0.026 0.000 0.978 105 D N -0.686 119.764 120.400 0.084 0.000 2.301 105 D HA 0.050 4.690 4.640 -0.000 0.000 0.206 105 D C 1.025 177.285 176.300 -0.067 0.000 0.979 105 D CA 0.810 54.815 54.000 0.009 0.000 0.874 105 D CB 0.643 41.465 40.800 0.037 0.000 0.968 105 D HN 0.497 nan 8.370 nan 0.000 0.510 106 R N -1.353 119.075 120.500 -0.121 0.000 2.902 106 R HA 0.557 4.897 4.340 -0.000 0.000 0.264 106 R C -0.892 175.228 176.300 -0.300 0.000 1.059 106 R CA -0.865 55.064 56.100 -0.285 0.000 0.935 106 R CB 1.266 31.279 30.300 -0.479 0.000 1.325 106 R HN -0.263 nan 8.270 nan 0.000 0.438 107 Q N -0.369 119.213 119.800 -0.362 0.000 2.351 107 Q HA 0.482 4.822 4.340 -0.000 0.000 0.273 107 Q C -1.210 174.640 176.000 -0.249 0.000 1.077 107 Q CA -0.847 54.889 55.803 -0.111 0.000 0.843 107 Q CB 2.522 31.245 28.738 -0.024 0.000 1.367 107 Q HN 0.368 nan 8.270 nan 0.000 0.449 108 W N 0.213 121.552 121.300 0.064 0.000 2.962 108 W HA 0.223 4.883 4.660 -0.000 0.000 0.341 108 W C 0.139 176.702 176.519 0.073 0.000 1.155 108 W CA -0.486 56.900 57.345 0.067 0.000 1.165 108 W CB 1.634 31.145 29.460 0.084 0.000 1.435 108 W HN 0.727 nan 8.180 nan 0.000 0.546 109 D N 1.176 121.741 120.400 0.275 0.000 2.178 109 D HA 0.064 4.704 4.640 -0.000 0.000 0.202 109 D C 0.500 176.923 176.300 0.204 0.000 0.974 109 D CA 1.205 55.319 54.000 0.189 0.000 0.841 109 D CB 0.542 41.425 40.800 0.139 0.000 0.953 109 D HN 0.216 nan 8.370 nan 0.000 0.478 110 A N -0.016 122.946 122.820 0.236 0.000 2.574 110 A HA 0.534 4.854 4.320 -0.000 0.000 0.297 110 A C -1.129 176.568 177.584 0.188 0.000 1.062 110 A CA -0.606 51.552 52.037 0.201 0.000 0.686 110 A CB 1.923 21.019 19.000 0.160 0.000 1.285 110 A HN -0.102 nan 8.150 nan 0.000 0.403 111 V N 1.562 121.580 119.914 0.173 0.000 2.495 111 V HA 0.705 4.824 4.120 -0.000 0.000 0.298 111 V C -0.938 175.219 176.094 0.105 0.000 1.031 111 V CA -0.394 61.979 62.300 0.122 0.000 0.871 111 V CB 1.389 33.301 31.823 0.149 0.000 0.988 111 V HN 0.850 nan 8.190 nan 0.000 0.432 112 F N 6.218 126.124 119.950 -0.072 0.000 2.565 112 F HA 0.896 5.423 4.527 -0.000 0.000 0.313 112 F C -1.215 174.529 175.800 -0.092 0.000 1.091 112 F CA -1.157 56.730 58.000 -0.189 0.000 0.915 112 F CB 1.876 40.812 39.000 -0.108 0.000 1.208 112 F HN 0.481 nan 8.300 nan 0.000 0.453 113 F N 2.750 122.132 119.950 -0.946 0.000 2.619 113 F HA 0.872 5.399 4.527 -0.000 0.000 0.308 113 F C -1.347 173.863 175.800 -0.982 0.000 1.097 113 F CA -1.421 56.164 58.000 -0.692 0.000 0.953 113 F CB 1.015 39.816 39.000 -0.331 0.000 1.287 113 F HN 0.632 nan 8.300 nan 0.000 0.446 114 A N 1.484 124.077 122.820 -0.378 0.000 2.318 114 A HA 0.683 5.003 4.320 -0.000 0.000 0.317 114 A C -0.411 177.217 177.584 0.073 0.000 1.159 114 A CA -0.725 51.103 52.037 -0.348 0.000 0.799 114 A CB 0.076 18.803 19.000 -0.455 0.000 1.194 114 A HN 1.120 nan 8.150 nan 0.000 0.479 115 H N 0.748 119.862 119.070 0.074 0.000 2.770 115 H HA -0.161 4.394 4.556 -0.000 0.000 0.309 115 H C 0.382 175.841 175.328 0.218 0.000 1.206 115 H CA 1.605 57.724 56.048 0.119 0.000 1.147 115 H CB -0.851 29.014 29.762 0.171 0.000 1.422 115 H HN 0.952 nan 8.280 nan 0.000 0.420 116 W N 0.242 121.529 121.300 -0.022 0.000 3.033 116 W HA -0.007 4.653 4.660 -0.000 0.000 0.250 116 W C 1.670 177.997 176.519 -0.320 0.000 1.105 116 W CA 0.271 57.508 57.345 -0.181 0.000 1.655 116 W CB -0.340 28.863 29.460 -0.429 0.000 1.001 116 W HN 0.188 nan 8.180 nan 0.000 0.653 117 L N 2.803 123.677 121.223 -0.580 0.000 2.081 117 L HA -0.094 4.246 4.340 -0.000 0.000 0.212 117 L C 2.491 179.032 176.870 -0.549 0.000 1.080 117 L CA 2.803 57.217 54.840 -0.710 0.000 0.754 117 L CB -1.149 40.672 42.059 -0.396 0.000 0.893 117 L HN 0.059 nan 8.230 nan 0.000 0.433 118 A N -2.061 120.472 122.820 -0.478 0.000 2.172 118 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 118 A C 1.666 178.872 177.584 -0.629 0.000 1.154 118 A CA 1.388 53.120 52.037 -0.507 0.000 0.701 118 A CB -1.001 17.653 19.000 -0.578 0.000 0.789 118 A HN 0.719 nan 8.150 nan 0.000 0.465 119 H N -1.761 117.023 119.070 -0.477 0.000 2.539 119 H HA 0.287 4.842 4.556 -0.000 0.000 0.269 119 H C -0.375 174.622 175.328 -0.552 0.000 0.980 119 H CA -0.038 55.727 56.048 -0.470 0.000 1.152 119 H CB 0.449 29.948 29.762 -0.438 0.000 1.407 119 H HN 0.208 nan 8.280 nan 0.000 0.564 120 V N 4.361 123.931 119.914 -0.573 0.000 2.348 120 V HA 0.181 4.301 4.120 -0.000 0.000 0.270 120 V C -2.013 174.037 176.094 -0.073 0.000 1.037 120 V CA -2.031 60.075 62.300 -0.323 0.000 0.872 120 V CB 1.123 32.590 31.823 -0.594 0.000 1.002 120 V HN 0.107 nan 8.190 nan 0.000 0.464 121 P HA 0.203 nan 4.420 nan 0.000 0.274 121 P C 0.342 177.688 177.300 0.078 0.000 1.237 121 P CA -0.283 62.812 63.100 -0.007 0.000 0.793 121 P CB 1.056 32.721 31.700 -0.058 0.000 0.977 122 D N 0.639 121.062 120.400 0.039 0.000 2.149 122 D HA -0.174 4.466 4.640 -0.000 0.000 0.198 122 D C 1.227 177.591 176.300 0.108 0.000 0.990 122 D CA 1.468 55.492 54.000 0.040 0.000 0.839 122 D CB -0.443 40.328 40.800 -0.049 0.000 0.948 122 D HN 0.546 nan 8.370 nan 0.000 0.460 123 D N -0.357 120.087 120.400 0.073 0.000 2.371 123 D HA -0.125 4.515 4.640 -0.000 0.000 0.221 123 D C 1.304 177.681 176.300 0.128 0.000 0.986 123 D CA 0.486 54.534 54.000 0.081 0.000 0.899 123 D CB -0.077 40.743 40.800 0.033 0.000 0.902 123 D HN 0.109 nan 8.370 nan 0.000 0.530 124 R N -1.171 119.434 120.500 0.174 0.000 2.476 124 R HA 0.162 4.502 4.340 -0.000 0.000 0.276 124 R C 1.258 177.775 176.300 0.362 0.000 0.941 124 R CA -0.354 55.892 56.100 0.243 0.000 1.088 124 R CB -0.500 29.931 30.300 0.217 0.000 1.216 124 R HN 0.190 nan 8.270 nan 0.000 0.533 125 F N 2.655 122.732 119.950 0.213 0.000 2.084 125 F HA -0.166 4.361 4.527 -0.000 0.000 0.296 125 F C 2.482 178.547 175.800 0.440 0.000 1.111 125 F CA 1.942 60.126 58.000 0.308 0.000 1.224 125 F CB 0.133 39.259 39.000 0.209 0.000 0.991 125 F HN 0.025 nan 8.300 nan 0.000 0.471 126 E N 0.271 120.794 120.200 0.537 0.000 2.058 126 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 126 E C 2.243 179.025 176.600 0.303 0.000 0.997 126 E CA 1.238 57.880 56.400 0.404 0.000 0.801 126 E CB -0.394 29.496 29.700 0.316 0.000 0.746 126 E HN 0.457 nan 8.360 nan 0.000 0.450 127 A N 0.668 123.648 122.820 0.268 0.000 1.883 127 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 127 A C 2.067 179.773 177.584 0.204 0.000 1.186 127 A CA 1.512 53.677 52.037 0.212 0.000 0.624 127 A CB -1.043 18.085 19.000 0.213 0.000 0.822 127 A HN 0.560 nan 8.150 nan 0.000 0.444 128 F N -0.992 119.017 119.950 0.098 0.000 2.120 128 F HA -0.208 4.319 4.527 -0.000 0.000 0.300 128 F C 1.901 177.629 175.800 -0.120 0.000 1.095 128 F CA 1.758 59.738 58.000 -0.034 0.000 1.249 128 F CB -0.522 38.369 39.000 -0.183 0.000 0.995 128 F HN 0.388 nan 8.300 nan 0.000 0.480 129 W N 1.025 122.191 121.300 -0.223 0.000 2.584 129 W HA -0.005 4.655 4.660 -0.000 0.000 0.264 129 W C 2.340 178.843 176.519 -0.026 0.000 1.264 129 W CA 1.046 58.232 57.345 -0.264 0.000 1.306 129 W CB -0.225 29.129 29.460 -0.176 0.000 1.110 129 W HN 0.062 nan 8.180 nan 0.000 0.606 130 E N -0.313 120.001 120.200 0.190 0.000 2.047 130 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 130 E C 2.148 178.734 176.600 -0.023 0.000 0.987 130 E CA 1.575 58.046 56.400 0.118 0.000 0.799 130 E CB -0.441 29.312 29.700 0.088 0.000 0.752 130 E HN 0.077 nan 8.360 nan 0.000 0.449 131 S N 0.673 116.275 115.700 -0.163 0.000 2.359 131 S HA -0.150 4.319 4.470 -0.000 0.000 0.224 131 S C 2.267 176.627 174.600 -0.399 0.000 1.035 131 S CA 1.045 59.000 58.200 -0.408 0.000 1.018 131 S CB -0.264 62.585 63.200 -0.585 0.000 0.876 131 S HN 0.059 nan 8.310 nan 0.000 0.448 132 V N 2.169 121.879 119.914 -0.339 0.000 2.282 132 V HA -0.250 3.870 4.120 -0.000 0.000 0.249 132 V C 2.510 178.726 176.094 0.205 0.000 1.057 132 V CA 2.211 64.424 62.300 -0.144 0.000 1.032 132 V CB -0.713 30.792 31.823 -0.529 0.000 0.645 132 V HN 0.344 nan 8.190 nan 0.000 0.447 133 R N 1.630 122.356 120.500 0.377 0.000 2.096 133 R HA -0.203 4.136 4.340 -0.000 0.000 0.240 133 R C 2.444 178.818 176.300 0.124 0.000 1.139 133 R CA 2.383 58.690 56.100 0.345 0.000 0.952 133 R CB -0.904 29.512 30.300 0.193 0.000 0.854 133 R HN 0.656 nan 8.270 nan 0.000 0.436 134 S N -1.052 114.667 115.700 0.031 0.000 2.515 134 S HA 0.085 4.554 4.470 -0.000 0.000 0.231 134 S C 1.791 176.413 174.600 0.037 0.000 0.987 134 S CA 0.534 58.727 58.200 -0.012 0.000 0.936 134 S CB 0.042 63.194 63.200 -0.081 0.000 0.766 134 S HN 0.441 nan 8.310 nan 0.000 0.528 135 A N 0.797 123.679 122.820 0.104 0.000 2.218 135 A HA 0.498 4.818 4.320 -0.000 0.000 0.209 135 A C 0.642 178.435 177.584 0.348 0.000 1.168 135 A CA -0.036 52.178 52.037 0.296 0.000 0.804 135 A CB -0.120 19.100 19.000 0.366 0.000 0.834 135 A HN 0.406 nan 8.150 nan 0.000 0.482 136 V N 1.126 121.193 119.914 0.255 0.000 2.406 136 V HA 0.533 4.653 4.120 -0.000 0.000 0.272 136 V C 0.780 176.968 176.094 0.157 0.000 1.043 136 V CA -0.619 61.832 62.300 0.252 0.000 0.915 136 V CB 0.561 32.564 31.823 0.299 0.000 0.988 136 V HN 0.448 nan 8.190 nan 0.000 0.466 137 A N 7.319 130.228 122.820 0.149 0.000 2.366 137 A HA 0.579 4.899 4.320 -0.000 0.000 0.249 137 A C -2.251 175.372 177.584 0.065 0.000 1.084 137 A CA -1.299 50.787 52.037 0.081 0.000 0.794 137 A CB -0.355 18.686 19.000 0.070 0.000 1.034 137 A HN 0.716 nan 8.150 nan 0.000 0.491 138 P HA 0.162 nan 4.420 nan 0.000 0.260 138 P C 0.952 178.275 177.300 0.038 0.000 1.172 138 P CA 2.155 65.269 63.100 0.023 0.000 0.760 138 P CB 0.253 31.958 31.700 0.008 0.000 0.773 139 G N 2.202 111.028 108.800 0.043 0.000 2.162 139 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.260 139 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.260 139 G C 0.626 175.575 174.900 0.082 0.000 0.976 139 G CA -0.110 45.023 45.100 0.055 0.000 0.655 139 G HN 0.884 nan 8.290 nan 0.000 0.533 140 G N -1.358 107.506 108.800 0.107 0.000 2.557 140 G HA2 0.835 4.795 3.960 -0.000 0.000 0.292 140 G HA3 0.835 4.795 3.960 -0.000 0.000 0.292 140 G C 0.067 175.079 174.900 0.186 0.000 1.237 140 G CA 0.328 45.515 45.100 0.146 0.000 0.978 140 G HN 1.655 nan 8.290 nan 0.000 0.498 141 V N -3.124 116.915 119.914 0.209 0.000 3.078 141 V HA 0.795 4.915 4.120 -0.000 0.000 0.311 141 V C -0.740 175.503 176.094 0.249 0.000 1.138 141 V CA -1.022 61.421 62.300 0.238 0.000 1.007 141 V CB 1.692 33.622 31.823 0.178 0.000 1.045 141 V HN 0.601 nan 8.190 nan 0.000 0.432 142 V N 2.289 122.357 119.914 0.257 0.000 2.417 142 V HA 0.589 4.709 4.120 -0.000 0.000 0.291 142 V C -0.105 176.018 176.094 0.048 0.000 1.024 142 V CA -0.250 62.145 62.300 0.158 0.000 0.861 142 V CB 1.159 33.088 31.823 0.177 0.000 0.985 142 V HN 1.034 nan 8.190 nan 0.000 0.436 143 E N 4.281 124.454 120.200 -0.045 0.000 2.227 143 E HA 0.768 5.118 4.350 -0.000 0.000 0.268 143 E C -1.393 174.815 176.600 -0.653 0.000 0.907 143 E CA -0.540 55.730 56.400 -0.217 0.000 0.786 143 E CB 2.794 32.560 29.700 0.111 0.000 1.191 143 E HN 0.615 nan 8.360 nan 0.000 0.411 144 F N -1.261 118.069 119.950 -1.034 0.000 2.668 144 F HA 0.650 5.177 4.527 -0.000 0.000 0.309 144 F C -1.637 173.490 175.800 -1.122 0.000 1.117 144 F CA -1.112 56.069 58.000 -1.364 0.000 0.951 144 F CB 0.668 38.837 39.000 -1.384 0.000 1.323 144 F HN 0.133 nan 8.300 nan 0.000 0.451 145 V N 1.788 121.243 119.914 -0.766 0.000 2.628 145 V HA 0.656 4.776 4.120 -0.000 0.000 0.306 145 V C -1.037 174.834 176.094 -0.372 0.000 1.045 145 V CA -0.235 61.758 62.300 -0.511 0.000 0.905 145 V CB 1.607 33.117 31.823 -0.521 0.000 0.997 145 V HN 0.925 nan 8.190 nan 0.000 0.436 146 D N 0.417 120.676 120.400 -0.234 0.000 2.665 146 D HA 0.360 5.000 4.640 -0.000 0.000 0.287 146 D C -0.882 175.372 176.300 -0.076 0.000 1.266 146 D CA -0.235 53.592 54.000 -0.289 0.000 0.830 146 D CB 2.550 43.302 40.800 -0.080 0.000 1.356 146 D HN 0.500 nan 8.370 nan 0.000 0.437 147 V N -0.913 118.936 119.914 -0.108 0.000 3.096 147 V HA 0.658 4.778 4.120 -0.000 0.000 0.306 147 V C 0.244 176.262 176.094 -0.127 0.000 1.088 147 V CA 0.211 62.360 62.300 -0.251 0.000 1.129 147 V CB 1.116 32.630 31.823 -0.514 0.000 1.014 147 V HN 0.571 nan 8.190 nan 0.000 0.486 148 T N 0.638 115.179 114.554 -0.022 0.000 2.816 148 T HA 0.438 4.788 4.350 -0.000 0.000 0.299 148 T C -1.529 173.303 174.700 0.220 0.000 1.230 148 T CA -0.491 61.676 62.100 0.112 0.000 1.007 148 T CB 1.951 70.865 68.868 0.077 0.000 1.289 148 T HN 1.000 nan 8.240 nan 0.000 0.508 149 D N 0.603 121.114 120.400 0.184 0.000 2.350 149 D HA 0.319 4.959 4.640 -0.000 0.000 0.238 149 D C -0.536 175.818 176.300 0.090 0.000 0.989 149 D CA -0.330 53.743 54.000 0.121 0.000 0.921 149 D CB 1.253 42.107 40.800 0.089 0.000 1.297 149 D HN 0.528 nan 8.370 nan 0.000 0.490 150 H N 1.373 120.446 119.070 0.006 0.000 2.972 150 H HA -0.047 4.509 4.556 -0.000 0.000 0.343 150 H C 0.963 176.291 175.328 -0.000 0.000 1.054 150 H CA 0.891 56.940 56.048 0.001 0.000 1.412 150 H CB 0.984 30.738 29.762 -0.013 0.000 1.385 150 H HN 0.539 nan 8.280 nan 0.000 0.600 151 E N 3.909 123.984 120.200 -0.208 0.000 2.265 151 E HA -0.167 4.183 4.350 -0.000 0.000 0.196 151 E C 1.485 178.111 176.600 0.044 0.000 0.996 151 E CA 0.814 57.168 56.400 -0.077 0.000 0.832 151 E CB 0.068 29.683 29.700 -0.142 0.000 0.756 151 E HN 0.577 nan 8.360 nan 0.000 0.491 152 R N 0.474 121.098 120.500 0.206 0.000 2.240 152 R HA 0.111 4.451 4.340 -0.000 0.000 0.203 152 R C 2.332 178.678 176.300 0.077 0.000 1.011 152 R CA 0.238 56.426 56.100 0.147 0.000 1.007 152 R CB -0.121 30.290 30.300 0.184 0.000 0.911 152 R HN 0.130 nan 8.270 nan 0.000 0.468 153 R N 1.004 121.550 120.500 0.078 0.000 2.080 153 R HA -0.163 4.177 4.340 -0.000 0.000 0.236 153 R C 2.082 178.380 176.300 -0.003 0.000 1.137 153 R CA 1.421 57.531 56.100 0.017 0.000 0.943 153 R CB -0.389 29.910 30.300 -0.000 0.000 0.846 153 R HN 0.097 nan 8.270 nan 0.000 0.431 154 L N 1.704 122.927 121.223 0.001 0.000 2.064 154 L HA -0.247 4.093 4.340 -0.000 0.000 0.216 154 L C 1.813 178.677 176.870 -0.009 0.000 1.077 154 L CA 2.007 56.843 54.840 -0.008 0.000 0.766 154 L CB -0.351 41.705 42.059 -0.006 0.000 0.890 154 L HN 0.273 nan 8.230 nan 0.000 0.435 155 E N -1.713 118.486 120.200 -0.002 0.000 2.158 155 E HA -0.183 4.166 4.350 -0.000 0.000 0.191 155 E C 2.166 178.762 176.600 -0.007 0.000 0.982 155 E CA 0.768 57.165 56.400 -0.004 0.000 0.823 155 E CB -0.050 29.651 29.700 0.002 0.000 0.766 155 E HN 0.617 nan 8.360 nan 0.000 0.468 156 Q N 0.538 120.333 119.800 -0.008 0.000 2.084 156 Q HA -0.236 4.104 4.340 -0.000 0.000 0.202 156 Q C 2.232 178.219 176.000 -0.021 0.000 0.978 156 Q CA 1.422 57.216 55.803 -0.015 0.000 0.844 156 Q CB -0.061 28.664 28.738 -0.021 0.000 0.898 156 Q HN 0.273 nan 8.270 nan 0.000 0.426 157 Q N 0.956 120.741 119.800 -0.024 0.000 2.079 157 Q HA -0.189 4.151 4.340 -0.000 0.000 0.200 157 Q C -0.177 175.810 176.000 -0.021 0.000 0.974 157 Q CA 1.188 56.974 55.803 -0.027 0.000 0.840 157 Q CB 0.129 28.847 28.738 -0.033 0.000 0.898 157 Q HN 0.209 nan 8.270 nan 0.000 0.430 158 D N 1.252 121.641 120.400 -0.018 0.000 2.927 158 D HA -0.178 4.462 4.640 -0.000 0.000 0.236 158 D C -1.704 174.586 176.300 -0.016 0.000 1.163 158 D CA 0.816 54.807 54.000 -0.016 0.000 0.801 158 D CB -1.051 39.740 40.800 -0.014 0.000 0.975 158 D HN 0.358 nan 8.370 nan 0.000 0.413 159 D N 0.109 120.499 120.400 -0.017 0.000 2.414 159 D HA 0.376 5.016 4.640 -0.000 0.000 0.232 159 D C 0.901 177.192 176.300 -0.016 0.000 1.070 159 D CA -0.503 53.487 54.000 -0.017 0.000 0.839 159 D CB 1.275 42.064 40.800 -0.019 0.000 1.079 159 D HN 0.051 nan 8.370 nan 0.000 0.521 160 S N 2.719 118.411 115.700 -0.014 0.000 2.382 160 S HA -0.135 4.335 4.470 -0.000 0.000 0.228 160 S C 0.752 175.344 174.600 -0.014 0.000 1.027 160 S CA 0.964 59.156 58.200 -0.013 0.000 0.991 160 S CB 0.090 63.283 63.200 -0.011 0.000 0.823 160 S HN 0.543 nan 8.310 nan 0.000 0.469 161 E N 1.145 121.336 120.200 -0.014 0.000 3.568 161 E HA 0.200 4.550 4.350 -0.000 0.000 0.213 161 E C -2.784 173.807 176.600 -0.014 0.000 1.197 161 E CA -2.129 54.263 56.400 -0.013 0.000 1.126 161 E CB 1.023 30.716 29.700 -0.012 0.000 1.285 161 E HN 0.201 nan 8.360 nan 0.000 0.418 162 P HA -0.012 nan 4.420 nan 0.000 0.266 162 P C -0.606 176.686 177.300 -0.012 0.000 1.215 162 P CA -0.001 63.091 63.100 -0.014 0.000 0.763 162 P CB 0.731 32.422 31.700 -0.015 0.000 0.806 163 E N 2.981 123.175 120.200 -0.010 0.000 2.217 163 E HA 0.041 4.391 4.350 -0.000 0.000 0.279 163 E C 1.351 177.949 176.600 -0.004 0.000 1.068 163 E CA -0.305 56.089 56.400 -0.009 0.000 0.882 163 E CB 0.700 30.395 29.700 -0.010 0.000 1.039 163 E HN 0.190 nan 8.360 nan 0.000 0.418 164 V N 1.778 121.687 119.914 -0.007 0.000 2.392 164 V HA -0.178 3.942 4.120 -0.000 0.000 0.249 164 V C 1.151 177.247 176.094 0.003 0.000 1.059 164 V CA 1.821 64.118 62.300 -0.006 0.000 1.051 164 V CB -0.719 31.094 31.823 -0.018 0.000 0.658 164 V HN 0.604 nan 8.190 nan 0.000 0.455 165 A N 0.889 123.708 122.820 -0.001 0.000 2.306 165 A HA 0.669 4.989 4.320 -0.000 0.000 0.314 165 A C -0.343 177.242 177.584 0.002 0.000 1.164 165 A CA -0.128 51.909 52.037 -0.001 0.000 0.822 165 A CB 1.265 20.259 19.000 -0.010 0.000 1.130 165 A HN 0.702 nan 8.150 nan 0.000 0.496 166 V N 0.147 120.060 119.914 -0.001 0.000 2.864 166 V HA 0.792 4.912 4.120 -0.000 0.000 0.314 166 V C -0.175 175.894 176.094 -0.042 0.000 1.073 166 V CA -1.107 61.190 62.300 -0.007 0.000 0.956 166 V CB 1.602 33.438 31.823 0.022 0.000 1.023 166 V HN 1.009 nan 8.190 nan 0.000 0.435 167 R N 2.551 123.028 120.500 -0.039 0.000 2.312 167 R HA 0.590 4.929 4.340 -0.000 0.000 0.311 167 R C -0.697 175.561 176.300 -0.070 0.000 1.004 167 R CA -0.670 55.397 56.100 -0.055 0.000 0.902 167 R CB 0.956 31.236 30.300 -0.034 0.000 1.073 167 R HN 0.828 nan 8.270 nan 0.000 0.457 168 R N 2.667 123.094 120.500 -0.122 0.000 2.494 168 R HA 0.327 4.667 4.340 -0.000 0.000 0.305 168 R C -1.037 175.294 176.300 0.052 0.000 0.959 168 R CA -0.677 55.358 56.100 -0.109 0.000 0.864 168 R CB 2.306 32.333 30.300 -0.455 0.000 1.159 168 R HN 0.641 nan 8.270 nan 0.000 0.446 169 T N 3.455 118.066 114.554 0.095 0.000 2.791 169 T HA 0.274 4.624 4.350 -0.000 0.000 0.288 169 T C 0.337 175.135 174.700 0.163 0.000 0.999 169 T CA -0.787 61.388 62.100 0.125 0.000 0.952 169 T CB 1.211 70.116 68.868 0.061 0.000 0.938 169 T HN 0.073 nan 8.240 nan 0.000 0.444 170 L N 3.566 124.922 121.223 0.221 0.000 2.479 170 L HA 0.134 4.473 4.340 -0.000 0.000 0.270 170 L C 2.232 179.163 176.870 0.100 0.000 1.236 170 L CA 0.295 55.235 54.840 0.166 0.000 0.823 170 L CB 0.266 42.437 42.059 0.187 0.000 1.098 170 L HN 0.705 nan 8.230 nan 0.000 0.500 171 Q N 1.348 121.191 119.800 0.072 0.000 2.230 171 Q HA -0.168 4.171 4.340 -0.000 0.000 0.202 171 Q C 0.811 176.837 176.000 0.044 0.000 0.963 171 Q CA 1.688 57.520 55.803 0.049 0.000 0.866 171 Q CB -0.608 28.151 28.738 0.035 0.000 0.931 171 Q HN 0.794 nan 8.270 nan 0.000 0.452 172 D N -0.420 120.011 120.400 0.053 0.000 2.363 172 D HA 0.063 4.703 4.640 -0.000 0.000 0.226 172 D C 1.226 177.553 176.300 0.044 0.000 1.020 172 D CA 1.166 55.194 54.000 0.046 0.000 0.892 172 D CB -0.117 40.714 40.800 0.051 0.000 0.900 172 D HN 0.454 nan 8.370 nan 0.000 0.531 173 G N 0.202 109.032 108.800 0.049 0.000 2.308 173 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.221 173 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.221 173 G C 0.434 175.347 174.900 0.022 0.000 1.032 173 G CA -0.099 45.019 45.100 0.030 0.000 0.623 173 G HN 0.461 nan 8.290 nan 0.000 0.506 174 R N 1.175 121.700 120.500 0.041 0.000 2.583 174 R HA 0.408 4.748 4.340 -0.000 0.000 0.274 174 R C 0.064 176.356 176.300 -0.013 0.000 0.998 174 R CA 1.027 57.119 56.100 -0.013 0.000 1.081 174 R CB 0.661 31.017 30.300 0.093 0.000 0.940 174 R HN 0.243 nan 8.270 nan 0.000 0.413 175 S N 2.360 117.904 115.700 -0.260 0.000 2.513 175 S HA 0.699 5.169 4.470 -0.000 0.000 0.299 175 S C -1.395 172.927 174.600 -0.463 0.000 1.087 175 S CA -0.645 57.449 58.200 -0.177 0.000 1.012 175 S CB 0.638 63.758 63.200 -0.132 0.000 1.044 175 S HN 0.377 nan 8.310 nan 0.000 0.485 176 F N 1.789 121.705 119.950 -0.057 0.000 2.591 176 F HA 0.515 5.041 4.527 -0.000 0.000 0.309 176 F C 0.247 175.941 175.800 -0.176 0.000 1.098 176 F CA -0.936 57.008 58.000 -0.094 0.000 0.937 176 F CB 1.764 40.721 39.000 -0.071 0.000 1.250 176 F HN 0.328 nan 8.300 nan 0.000 0.447 177 R N 3.286 123.811 120.500 0.041 0.000 2.349 177 R HA 0.744 5.084 4.340 -0.000 0.000 0.299 177 R C -0.597 175.685 176.300 -0.028 0.000 1.027 177 R CA -0.544 55.545 56.100 -0.018 0.000 0.958 177 R CB 1.220 31.514 30.300 -0.011 0.000 1.047 177 R HN 0.715 nan 8.270 nan 0.000 0.468 178 I N -1.713 118.814 120.570 -0.071 0.000 3.145 178 I HA 0.535 4.704 4.170 -0.000 0.000 0.313 178 I C -0.694 175.444 176.117 0.035 0.000 1.122 178 I CA -1.387 59.898 61.300 -0.026 0.000 0.987 178 I CB 1.870 39.802 38.000 -0.112 0.000 1.236 178 I HN 0.141 nan 8.210 nan 0.000 0.453 179 V N 2.365 122.339 119.914 0.100 0.000 2.546 179 V HA 0.431 4.551 4.120 -0.000 0.000 0.284 179 V C -0.101 176.049 176.094 0.093 0.000 1.050 179 V CA -0.101 62.240 62.300 0.070 0.000 0.981 179 V CB 0.894 32.736 31.823 0.032 0.000 0.990 179 V HN 0.708 nan 8.190 nan 0.000 0.474 180 K N 3.871 124.270 120.400 -0.001 0.000 2.761 180 K HA 0.481 4.801 4.320 -0.000 0.000 0.257 180 K C -1.622 174.955 176.600 -0.039 0.000 1.053 180 K CA -0.195 56.039 56.287 -0.089 0.000 1.035 180 K CB 1.460 33.972 32.500 0.021 0.000 1.267 180 K HN 0.411 nan 8.250 nan 0.000 0.505 181 V N 5.351 125.185 119.914 -0.133 0.000 2.334 181 V HA 0.495 4.615 4.120 -0.000 0.000 0.281 181 V C -0.372 175.681 176.094 -0.069 0.000 1.016 181 V CA -0.678 61.604 62.300 -0.030 0.000 0.832 181 V CB 0.547 32.337 31.823 -0.055 0.000 0.999 181 V HN 0.525 nan 8.190 nan 0.000 0.439 182 F N 4.498 124.404 119.950 -0.073 0.000 2.438 182 F HA 0.545 5.072 4.527 -0.000 0.000 0.356 182 F C 0.971 176.743 175.800 -0.047 0.000 1.099 182 F CA -0.124 57.841 58.000 -0.058 0.000 1.185 182 F CB 0.785 39.755 39.000 -0.050 0.000 1.115 182 F HN 0.310 nan 8.300 nan 0.000 0.526 183 R N 1.877 122.436 120.500 0.099 0.000 2.513 183 R HA 0.336 4.676 4.340 -0.000 0.000 0.301 183 R C -0.472 175.869 176.300 0.068 0.000 0.968 183 R CA -0.787 55.348 56.100 0.058 0.000 0.872 183 R CB 1.951 32.266 30.300 0.024 0.000 1.177 183 R HN 0.753 nan 8.270 nan 0.000 0.444 184 S N 2.373 118.102 115.700 0.048 0.000 2.580 184 S HA 0.117 4.587 4.470 -0.000 0.000 0.266 184 S C -1.699 172.916 174.600 0.025 0.000 1.354 184 S CA -0.909 57.308 58.200 0.029 0.000 1.008 184 S CB 0.788 63.985 63.200 -0.004 0.000 0.898 184 S HN 0.327 nan 8.310 nan 0.000 0.555 185 P HA -0.024 nan 4.420 nan 0.000 0.216 185 P C 1.548 178.849 177.300 0.001 0.000 1.150 185 P CA 1.827 64.934 63.100 0.011 0.000 0.837 185 P CB -0.250 31.448 31.700 -0.003 0.000 0.786 186 A N 0.062 122.872 122.820 -0.016 0.000 1.898 186 A HA -0.231 4.089 4.320 -0.000 0.000 0.216 186 A C 2.337 179.913 177.584 -0.014 0.000 1.181 186 A CA 1.767 53.793 52.037 -0.017 0.000 0.620 186 A CB -1.290 17.693 19.000 -0.029 0.000 0.819 186 A HN 0.249 nan 8.150 nan 0.000 0.442 187 E N -0.727 119.464 120.200 -0.016 0.000 2.110 187 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 187 E C 1.788 178.370 176.600 -0.030 0.000 0.988 187 E CA 1.164 57.546 56.400 -0.031 0.000 0.804 187 E CB -0.161 29.515 29.700 -0.041 0.000 0.745 187 E HN 0.345 nan 8.360 nan 0.000 0.458 188 L N 0.994 122.223 121.223 0.010 0.000 2.056 188 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 188 L C 2.389 179.277 176.870 0.030 0.000 1.078 188 L CA 1.895 56.769 54.840 0.057 0.000 0.749 188 L CB -1.060 41.085 42.059 0.144 0.000 0.901 188 L HN 0.206 nan 8.230 nan 0.000 0.433 189 T N -0.897 113.667 114.554 0.017 0.000 2.652 189 T HA -0.245 4.105 4.350 -0.000 0.000 0.267 189 T C 1.751 176.456 174.700 0.009 0.000 1.039 189 T CA 1.587 63.692 62.100 0.009 0.000 1.153 189 T CB -0.143 68.729 68.868 0.006 0.000 0.863 189 T HN 0.396 nan 8.240 nan 0.000 0.428 190 E N 1.098 121.298 120.200 0.000 0.000 2.058 190 E HA -0.221 4.128 4.350 -0.000 0.000 0.194 190 E C 2.404 179.006 176.600 0.002 0.000 0.997 190 E CA 1.130 57.529 56.400 -0.000 0.000 0.801 190 E CB -0.005 29.687 29.700 -0.012 0.000 0.746 190 E HN 0.435 nan 8.360 nan 0.000 0.450 191 R N -0.059 120.431 120.500 -0.016 0.000 2.115 191 R HA -0.043 4.297 4.340 -0.000 0.000 0.226 191 R C 2.616 178.947 176.300 0.052 0.000 1.100 191 R CA 0.849 56.945 56.100 -0.007 0.000 0.980 191 R CB -0.274 29.958 30.300 -0.114 0.000 0.875 191 R HN 0.286 nan 8.270 nan 0.000 0.445 192 L N 0.220 121.449 121.223 0.010 0.000 2.179 192 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 192 L C 2.186 179.132 176.870 0.128 0.000 1.096 192 L CA 1.031 55.846 54.840 -0.041 0.000 0.779 192 L CB -0.470 41.401 42.059 -0.313 0.000 0.922 192 L HN 0.142 nan 8.230 nan 0.000 0.443 193 T N 0.149 114.755 114.554 0.087 0.000 2.788 193 T HA -0.142 4.207 4.350 -0.000 0.000 0.268 193 T C 1.940 176.689 174.700 0.082 0.000 1.044 193 T CA 1.305 63.461 62.100 0.094 0.000 1.139 193 T CB -0.160 68.741 68.868 0.056 0.000 0.867 193 T HN 0.423 nan 8.240 nan 0.000 0.454 194 A N 0.766 123.629 122.820 0.071 0.000 2.121 194 A HA 0.170 4.490 4.320 -0.000 0.000 0.218 194 A C 1.843 179.478 177.584 0.085 0.000 1.154 194 A CA 0.808 52.882 52.037 0.063 0.000 0.679 194 A CB -0.543 18.487 19.000 0.051 0.000 0.795 194 A HN 0.517 nan 8.150 nan 0.000 0.458 195 L N -1.532 119.773 121.223 0.136 0.000 2.700 195 L HA 0.321 4.660 4.340 -0.000 0.000 0.234 195 L C 1.424 178.347 176.870 0.089 0.000 1.156 195 L CA 0.473 55.413 54.840 0.167 0.000 0.946 195 L CB 0.138 42.363 42.059 0.278 0.000 1.216 195 L HN 0.489 nan 8.230 nan 0.000 0.493 196 G N -1.342 107.480 108.800 0.037 0.000 2.159 196 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.227 196 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.227 196 G C -0.321 174.473 174.900 -0.176 0.000 0.986 196 G CA -0.569 44.467 45.100 -0.106 0.000 0.651 196 G HN 0.253 nan 8.290 nan 0.000 0.523 197 W N 1.095 122.380 121.300 -0.024 0.000 2.449 197 W HA 0.690 5.350 4.660 -0.000 0.000 0.331 197 W C 0.486 176.996 176.519 -0.015 0.000 1.119 197 W CA -0.510 56.823 57.345 -0.021 0.000 1.240 197 W CB 1.430 30.847 29.460 -0.072 0.000 1.251 197 W HN 0.086 nan 8.180 nan 0.000 0.576 198 S N 1.954 117.801 115.700 0.245 0.000 2.422 198 S HA 0.486 4.956 4.470 -0.000 0.000 0.298 198 S C -0.801 173.892 174.600 0.155 0.000 1.118 198 S CA -0.673 57.617 58.200 0.150 0.000 1.083 198 S CB 0.210 63.471 63.200 0.102 0.000 0.971 198 S HN 0.398 nan 8.310 nan 0.000 0.478 199 C N 2.990 122.349 119.300 0.097 0.000 2.408 199 C HA 0.632 5.092 4.460 -0.000 0.000 0.321 199 C C 0.433 175.437 174.990 0.023 0.000 1.245 199 C CA -0.968 58.081 59.018 0.053 0.000 1.523 199 C CB 0.950 28.702 27.740 0.020 0.000 2.178 199 C HN 0.773 nan 8.230 nan 0.000 0.488 200 S N 2.120 117.825 115.700 0.007 0.000 2.528 200 S HA 0.480 4.950 4.470 -0.000 0.000 0.303 200 S C -0.380 174.201 174.600 -0.032 0.000 1.123 200 S CA -0.399 57.800 58.200 -0.001 0.000 1.138 200 S CB 0.639 63.848 63.200 0.014 0.000 0.984 200 S HN 0.541 nan 8.310 nan 0.000 0.474 201 V N 3.995 123.887 119.914 -0.037 0.000 2.409 201 V HA 0.503 4.623 4.120 -0.000 0.000 0.291 201 V C -0.589 175.495 176.094 -0.018 0.000 1.020 201 V CA -0.691 61.572 62.300 -0.063 0.000 0.848 201 V CB 1.579 33.366 31.823 -0.060 0.000 0.990 201 V HN 0.713 nan 8.190 nan 0.000 0.430 202 D N 3.030 123.432 120.400 0.004 0.000 2.780 202 D HA 0.227 4.867 4.640 -0.000 0.000 0.242 202 D C -0.502 175.836 176.300 0.064 0.000 1.135 202 D CA -0.483 53.535 54.000 0.030 0.000 0.859 202 D CB 2.838 43.658 40.800 0.033 0.000 1.530 202 D HN 0.589 nan 8.370 nan 0.000 0.493 203 E N 1.468 121.705 120.200 0.063 0.000 2.292 203 E HA 0.098 4.448 4.350 -0.000 0.000 0.265 203 E C 1.112 177.787 176.600 0.124 0.000 1.093 203 E CA -0.195 56.267 56.400 0.103 0.000 0.922 203 E CB 0.727 30.473 29.700 0.078 0.000 1.001 203 E HN 0.331 nan 8.360 nan 0.000 0.444 204 V N 2.237 122.262 119.914 0.184 0.000 3.471 204 V HA 0.217 4.337 4.120 -0.000 0.000 0.258 204 V C 0.528 176.773 176.094 0.252 0.000 1.192 204 V CA 0.299 62.706 62.300 0.179 0.000 1.116 204 V CB -0.129 31.794 31.823 0.167 0.000 0.792 204 V HN 0.639 nan 8.190 nan 0.000 0.459 205 H N -0.067 119.118 119.070 0.192 0.000 3.085 205 H HA 0.390 4.946 4.556 -0.000 0.000 0.356 205 H C -3.207 172.284 175.328 0.272 0.000 1.178 205 H CA -1.459 54.714 56.048 0.208 0.000 1.214 205 H CB 2.732 32.613 29.762 0.200 0.000 1.881 205 H HN 0.004 nan 8.280 nan 0.000 0.538 206 P HA 0.030 nan 4.420 nan 0.000 0.260 206 P C 0.757 178.224 177.300 0.278 0.000 1.172 206 P CA 2.196 65.343 63.100 0.078 0.000 0.760 206 P CB 0.196 31.861 31.700 -0.058 0.000 0.773 207 G N 1.582 110.471 108.800 0.149 0.000 2.199 207 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.254 207 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.254 207 G C -0.160 174.539 174.900 -0.336 0.000 0.982 207 G CA -0.447 44.626 45.100 -0.045 0.000 0.632 207 G HN 0.434 nan 8.290 nan 0.000 0.529 208 F N 0.162 120.241 119.950 0.216 0.000 2.565 208 F HA 0.761 5.288 4.527 -0.000 0.000 0.313 208 F C 0.170 176.053 175.800 0.139 0.000 1.091 208 F CA -1.262 56.853 58.000 0.192 0.000 0.915 208 F CB 1.858 41.002 39.000 0.240 0.000 1.208 208 F HN 0.217 nan 8.300 nan 0.000 0.453 209 L N 0.608 121.974 121.223 0.239 0.000 2.323 209 L HA 0.706 5.045 4.340 -0.000 0.000 0.265 209 L C -1.706 175.222 176.870 0.097 0.000 1.012 209 L CA -1.409 53.519 54.840 0.146 0.000 0.820 209 L CB 1.388 43.488 42.059 0.068 0.000 1.334 209 L HN 0.616 nan 8.230 nan 0.000 0.427 210 Y N 0.485 120.741 120.300 -0.073 0.000 2.425 210 Y HA 0.837 5.387 4.550 -0.000 0.000 0.344 210 Y C -0.624 175.083 175.900 -0.322 0.000 0.969 210 Y CA -0.592 57.395 58.100 -0.189 0.000 1.052 210 Y CB 2.041 40.445 38.460 -0.093 0.000 1.215 210 Y HN 1.078 nan 8.280 nan 0.000 0.451 211 A N 3.197 125.629 122.820 -0.647 0.000 2.386 211 A HA 0.759 5.079 4.320 -0.000 0.000 0.311 211 A C -1.173 176.162 177.584 -0.415 0.000 1.068 211 A CA -0.673 50.975 52.037 -0.648 0.000 0.743 211 A CB 1.252 19.411 19.000 -1.401 0.000 1.258 211 A HN 0.645 nan 8.150 nan 0.000 0.429 212 T N 1.433 115.905 114.554 -0.137 0.000 2.815 212 T HA 0.495 4.844 4.350 -0.000 0.000 0.289 212 T C -0.762 173.943 174.700 0.009 0.000 1.000 212 T CA -0.189 61.902 62.100 -0.015 0.000 0.958 212 T CB 0.373 69.289 68.868 0.080 0.000 0.944 212 T HN 0.682 nan 8.240 nan 0.000 0.442 213 C N 3.993 123.331 119.300 0.064 0.000 2.379 213 C HA 0.703 5.163 4.460 -0.000 0.000 0.323 213 C C 0.682 175.919 174.990 0.412 0.000 1.262 213 C CA -1.119 58.008 59.018 0.182 0.000 1.581 213 C CB 0.613 28.344 27.740 -0.016 0.000 2.221 213 C HN 0.887 nan 8.230 nan 0.000 0.497 214 R N 0.000 120.777 120.500 0.462 0.000 2.786 214 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 214 R CA 0.000 56.319 56.100 0.365 0.000 0.921 214 R CB 0.000 30.413 30.300 0.189 0.000 0.687 214 R HN 0.000 nan 8.270 nan 0.000 0.535