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 3mfn_1_C DATA FIRST_RESID 7 DATA SEQUENCE LSAQEAVIEA KRYLNNAKDI LRDKGGKEDG FYQDSKYVKX AGHTAYSGVL DATA SEQUENCE FALDHYFGKK TKGRKDVDWY KSNLAQQDKK ILNTFVSVYE QLHLVXAYDG DATA SEQUENCE VGDAEVVKLG FQRAEIIIDW VERRL 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 0.000 176.934 176.870 0.106 0.000 1.165 7 L CA 0.000 54.922 54.840 0.136 0.000 0.813 7 L CB 0.000 42.184 42.059 0.208 0.000 0.961 8 S N -0.243 115.496 115.700 0.065 0.000 2.823 8 S HA 0.915 5.385 4.470 -0.000 0.000 0.316 8 S C 0.990 175.601 174.600 0.019 0.000 1.116 8 S CA 0.023 58.247 58.200 0.040 0.000 0.911 8 S CB 1.368 64.581 63.200 0.022 0.000 1.276 8 S HN 1.069 nan 8.310 nan 0.000 0.565 9 A N 1.071 123.895 122.820 0.006 0.000 1.852 9 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 9 A C 2.319 179.887 177.584 -0.027 0.000 1.215 9 A CA 2.568 54.599 52.037 -0.010 0.000 0.641 9 A CB -1.785 17.207 19.000 -0.014 0.000 0.838 9 A HN 1.037 nan 8.150 nan 0.000 0.450 10 Q N -0.866 118.922 119.800 -0.019 0.000 2.331 10 Q HA -0.040 4.300 4.340 -0.000 0.000 0.203 10 Q C 1.654 177.646 176.000 -0.013 0.000 0.944 10 Q CA 1.434 57.224 55.803 -0.021 0.000 0.892 10 Q CB -0.223 28.507 28.738 -0.014 0.000 0.983 10 Q HN 0.749 nan 8.270 nan 0.000 0.482 11 E N 0.842 121.039 120.200 -0.005 0.000 2.047 11 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 11 E C 2.067 178.674 176.600 0.012 0.000 0.987 11 E CA 1.077 57.486 56.400 0.015 0.000 0.799 11 E CB -0.198 29.520 29.700 0.032 0.000 0.752 11 E HN 0.552 nan 8.360 nan 0.000 0.449 12 A N 0.927 123.695 122.820 -0.086 0.000 1.873 12 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 12 A C 2.511 180.002 177.584 -0.155 0.000 1.193 12 A CA 1.672 53.520 52.037 -0.316 0.000 0.629 12 A CB -0.875 17.772 19.000 -0.589 0.000 0.826 12 A HN 0.143 nan 8.150 nan 0.000 0.447 13 V N 0.030 119.889 119.914 -0.092 0.000 2.407 13 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 13 V C 2.408 178.521 176.094 0.032 0.000 1.055 13 V CA 1.912 64.193 62.300 -0.032 0.000 1.049 13 V CB -0.750 31.047 31.823 -0.044 0.000 0.662 13 V HN 0.562 nan 8.190 nan 0.000 0.455 14 I N 0.119 120.710 120.570 0.035 0.000 2.163 14 I HA -0.276 3.894 4.170 -0.000 0.000 0.243 14 I C 2.655 178.826 176.117 0.091 0.000 1.085 14 I CA 1.931 63.260 61.300 0.050 0.000 1.347 14 I CB -0.317 37.703 38.000 0.033 0.000 1.044 14 I HN 0.337 nan 8.210 nan 0.000 0.408 15 E N 1.230 121.520 120.200 0.149 0.000 2.058 15 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 15 E C 2.120 178.919 176.600 0.331 0.000 0.997 15 E CA 1.780 58.301 56.400 0.202 0.000 0.801 15 E CB -0.231 29.665 29.700 0.327 0.000 0.746 15 E HN 0.438 nan 8.360 nan 0.000 0.450 16 A N 0.661 123.722 122.820 0.402 0.000 1.917 16 A HA -0.270 4.050 4.320 -0.000 0.000 0.219 16 A C 2.077 179.786 177.584 0.209 0.000 1.182 16 A CA 2.064 54.302 52.037 0.334 0.000 0.633 16 A CB -0.500 18.603 19.000 0.171 0.000 0.819 16 A HN 0.227 nan 8.150 nan 0.000 0.448 17 K N -0.956 119.522 120.400 0.130 0.000 2.155 17 K HA -0.053 4.267 4.320 -0.000 0.000 0.203 17 K C 2.284 178.922 176.600 0.062 0.000 1.052 17 K CA 1.125 57.454 56.287 0.070 0.000 0.948 17 K CB -0.133 32.393 32.500 0.043 0.000 0.728 17 K HN 0.394 nan 8.250 nan 0.000 0.448 18 R N -0.303 120.238 120.500 0.067 0.000 2.096 18 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 18 R C 2.032 178.336 176.300 0.006 0.000 1.127 18 R CA 1.422 57.527 56.100 0.007 0.000 0.968 18 R CB -0.281 29.991 30.300 -0.047 0.000 0.861 18 R HN 0.236 nan 8.270 nan 0.000 0.440 19 Y N 0.578 120.849 120.300 -0.048 0.000 2.128 19 Y HA -0.250 4.300 4.550 -0.000 0.000 0.284 19 Y C 2.297 178.141 175.900 -0.095 0.000 1.154 19 Y CA 1.124 59.190 58.100 -0.057 0.000 1.149 19 Y CB -0.153 38.281 38.460 -0.044 0.000 0.976 19 Y HN 0.017 nan 8.280 nan 0.000 0.505 20 L N 0.190 121.445 121.223 0.054 0.000 1.989 20 L HA -0.283 4.057 4.340 -0.000 0.000 0.211 20 L C 1.898 178.679 176.870 -0.148 0.000 1.071 20 L CA 1.855 56.609 54.840 -0.143 0.000 0.749 20 L CB -1.196 40.785 42.059 -0.130 0.000 0.890 20 L HN 0.381 nan 8.230 nan 0.000 0.431 21 N N 0.246 118.914 118.700 -0.054 0.000 2.188 21 N HA -0.166 4.574 4.740 -0.000 0.000 0.184 21 N C 1.562 177.060 175.510 -0.020 0.000 1.018 21 N CA 1.166 54.200 53.050 -0.027 0.000 0.858 21 N CB -0.473 38.008 38.487 -0.009 0.000 0.989 21 N HN 0.485 nan 8.380 nan 0.000 0.426 22 N N 0.883 119.568 118.700 -0.024 0.000 2.104 22 N HA -0.122 4.618 4.740 -0.000 0.000 0.190 22 N C 1.770 177.284 175.510 0.007 0.000 1.024 22 N CA 1.173 54.212 53.050 -0.017 0.000 0.853 22 N CB -0.062 38.401 38.487 -0.041 0.000 1.008 22 N HN 0.220 nan 8.380 nan 0.000 0.424 23 A N 1.628 124.444 122.820 -0.007 0.000 1.902 23 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 23 A C 2.008 179.647 177.584 0.092 0.000 1.181 23 A CA 1.304 53.353 52.037 0.020 0.000 0.623 23 A CB -0.256 18.677 19.000 -0.110 0.000 0.818 23 A HN 0.199 nan 8.150 nan 0.000 0.443 24 K N -0.346 120.096 120.400 0.070 0.000 2.057 24 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 24 K C 1.507 178.164 176.600 0.095 0.000 1.050 24 K CA 1.304 57.700 56.287 0.182 0.000 0.935 24 K CB -0.235 32.358 32.500 0.155 0.000 0.715 24 K HN 0.395 nan 8.250 nan 0.000 0.439 25 D N 1.158 121.587 120.400 0.048 0.000 2.123 25 D HA -0.138 4.502 4.640 -0.000 0.000 0.196 25 D C 1.932 178.235 176.300 0.004 0.000 0.992 25 D CA 1.098 55.111 54.000 0.022 0.000 0.833 25 D CB -0.122 40.682 40.800 0.006 0.000 0.954 25 D HN 0.173 nan 8.370 nan 0.000 0.455 26 I N 0.655 121.232 120.570 0.012 0.000 2.179 26 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 26 I C 2.510 178.598 176.117 -0.048 0.000 1.088 26 I CA 0.707 62.002 61.300 -0.007 0.000 1.357 26 I CB -0.163 37.876 38.000 0.064 0.000 1.051 26 I HN -0.022 nan 8.210 nan 0.000 0.409 27 L N 0.046 121.238 121.223 -0.052 0.000 2.056 27 L HA -0.203 4.137 4.340 -0.000 0.000 0.207 27 L C 2.803 179.655 176.870 -0.029 0.000 1.078 27 L CA 1.292 56.010 54.840 -0.204 0.000 0.749 27 L CB -0.538 41.264 42.059 -0.429 0.000 0.901 27 L HN 0.191 nan 8.230 nan 0.000 0.433 28 R N 0.036 120.557 120.500 0.035 0.000 2.073 28 R HA -0.176 4.164 4.340 -0.000 0.000 0.234 28 R C 1.728 178.042 176.300 0.024 0.000 1.134 28 R CA 1.976 58.119 56.100 0.072 0.000 0.952 28 R CB -0.052 30.283 30.300 0.058 0.000 0.850 28 R HN 0.354 nan 8.270 nan 0.000 0.433 29 D N -0.540 119.842 120.400 -0.029 0.000 2.240 29 D HA -0.035 4.605 4.640 -0.000 0.000 0.206 29 D C 1.269 177.484 176.300 -0.143 0.000 0.963 29 D CA 0.934 54.893 54.000 -0.069 0.000 0.863 29 D CB 0.303 41.057 40.800 -0.077 0.000 0.973 29 D HN 0.062 nan 8.370 nan 0.000 0.501 30 K N -0.339 119.921 120.400 -0.234 0.000 2.450 30 K HA 0.220 4.540 4.320 -0.000 0.000 0.206 30 K C 1.733 178.183 176.600 -0.250 0.000 1.148 30 K CA 0.150 56.152 56.287 -0.474 0.000 1.014 30 K CB 0.944 32.695 32.500 -1.247 0.000 0.966 30 K HN 0.026 nan 8.250 nan 0.000 0.566 31 G N 1.293 110.064 108.800 -0.049 0.000 2.470 31 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.220 31 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.220 31 G C 0.910 175.973 174.900 0.271 0.000 1.121 31 G CA 0.728 45.903 45.100 0.124 0.000 0.766 31 G HN 0.353 nan 8.290 nan 0.000 0.553 32 G N 0.076 108.983 108.800 0.178 0.000 2.350 32 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.298 32 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.298 32 G C 0.218 175.206 174.900 0.146 0.000 1.037 32 G CA 0.476 45.660 45.100 0.140 0.000 1.074 32 G HN 0.673 nan 8.290 nan 0.000 0.511 33 K N 0.377 120.859 120.400 0.136 0.000 2.430 33 K HA 0.209 4.529 4.320 -0.000 0.000 0.280 33 K C 0.167 176.743 176.600 -0.040 0.000 1.063 33 K CA 0.575 56.817 56.287 -0.076 0.000 1.071 33 K CB 0.186 32.555 32.500 -0.218 0.000 0.899 33 K HN 0.544 nan 8.250 nan 0.000 0.473 34 E N 3.357 123.543 120.200 -0.024 0.000 2.246 34 E HA 0.077 4.427 4.350 -0.000 0.000 0.266 34 E C -1.235 175.386 176.600 0.036 0.000 0.880 34 E CA -0.593 55.812 56.400 0.007 0.000 0.762 34 E CB 1.247 30.965 29.700 0.031 0.000 1.180 34 E HN 0.613 nan 8.360 nan 0.000 0.416 35 D N 2.646 123.057 120.400 0.019 0.000 2.689 35 D HA -0.220 4.420 4.640 -0.000 0.000 0.237 35 D C 0.749 177.102 176.300 0.088 0.000 1.148 35 D CA 1.517 55.552 54.000 0.057 0.000 0.656 35 D CB -0.967 39.889 40.800 0.093 0.000 1.050 35 D HN 1.016 nan 8.370 nan 0.000 0.426 36 G N -1.005 107.739 108.800 -0.092 0.000 2.179 36 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.260 36 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.260 36 G C 0.120 174.611 174.900 -0.681 0.000 0.977 36 G CA 0.421 45.318 45.100 -0.338 0.000 0.641 36 G HN 0.436 nan 8.290 nan 0.000 0.533 37 F N -0.411 119.406 119.950 -0.221 0.000 2.529 37 F HA 0.618 5.145 4.527 -0.000 0.000 0.320 37 F C 0.024 175.685 175.800 -0.231 0.000 1.118 37 F CA -1.534 56.343 58.000 -0.205 0.000 0.915 37 F CB 1.284 40.236 39.000 -0.080 0.000 1.161 37 F HN -0.016 nan 8.300 nan 0.000 0.445 38 Y N 3.430 123.804 120.300 0.125 0.000 2.587 38 Y HA 0.073 4.623 4.550 -0.000 0.000 0.344 38 Y C 1.380 177.352 175.900 0.120 0.000 1.061 38 Y CA -0.181 57.975 58.100 0.093 0.000 1.370 38 Y CB 0.372 38.870 38.460 0.063 0.000 1.163 38 Y HN 0.545 nan 8.280 nan 0.000 0.527 39 Q N 0.819 120.753 119.800 0.223 0.000 2.389 39 Q HA -0.062 4.278 4.340 -0.000 0.000 0.204 39 Q C -0.065 176.020 176.000 0.141 0.000 0.944 39 Q CA 0.621 56.514 55.803 0.150 0.000 0.908 39 Q CB 0.242 29.039 28.738 0.099 0.000 1.002 39 Q HN 0.633 nan 8.270 nan 0.000 0.493 40 D N 0.915 121.426 120.400 0.186 0.000 2.456 40 D HA 0.049 4.689 4.640 -0.000 0.000 0.219 40 D C 1.021 177.415 176.300 0.157 0.000 1.126 40 D CA -0.043 54.070 54.000 0.187 0.000 0.890 40 D CB 0.873 41.852 40.800 0.299 0.000 1.025 40 D HN 0.046 nan 8.370 nan 0.000 0.511 41 S N 3.847 119.593 115.700 0.076 0.000 2.382 41 S HA -0.255 4.215 4.470 -0.000 0.000 0.228 41 S C 1.751 176.333 174.600 -0.031 0.000 1.027 41 S CA 1.093 59.312 58.200 0.031 0.000 0.991 41 S CB -0.227 62.972 63.200 -0.002 0.000 0.823 41 S HN 0.623 nan 8.310 nan 0.000 0.469 42 K N 0.023 120.356 120.400 -0.113 0.000 2.147 42 K HA -0.151 4.169 4.320 -0.000 0.000 0.205 42 K C 1.615 178.029 176.600 -0.310 0.000 1.049 42 K CA 1.527 57.658 56.287 -0.260 0.000 0.936 42 K CB -0.618 31.643 32.500 -0.399 0.000 0.722 42 K HN 0.482 nan 8.250 nan 0.000 0.446 43 Y N 1.312 121.609 120.300 -0.006 0.000 2.420 43 Y HA -0.014 4.536 4.550 -0.000 0.000 0.292 43 Y C 2.380 178.263 175.900 -0.028 0.000 1.119 43 Y CA 0.219 58.311 58.100 -0.012 0.000 1.229 43 Y CB -0.078 38.376 38.460 -0.010 0.000 1.026 43 Y HN -0.170 nan 8.280 nan 0.000 0.554 44 V N 0.103 120.072 119.914 0.091 0.000 2.343 44 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 44 V C 1.354 177.473 176.094 0.042 0.000 1.051 44 V CA 1.308 63.628 62.300 0.033 0.000 1.036 44 V CB -0.518 31.338 31.823 0.055 0.000 0.654 44 V HN 0.243 nan 8.190 nan 0.000 0.451 48 G N -0.407 108.536 108.800 0.237 0.000 2.418 48 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.217 48 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.217 48 G C 1.301 176.362 174.900 0.268 0.000 1.158 48 G CA 1.890 47.142 45.100 0.253 0.000 0.771 48 G HN 0.840 nan 8.290 nan 0.000 0.545 49 H N 0.025 119.193 119.070 0.162 0.000 2.357 49 H HA -0.020 4.536 4.556 -0.000 0.000 0.301 49 H C 2.677 178.137 175.328 0.220 0.000 1.082 49 H CA 1.912 58.083 56.048 0.205 0.000 1.342 49 H CB 0.070 29.924 29.762 0.154 0.000 1.389 49 H HN 0.278 nan 8.280 nan 0.000 0.511 50 T N 0.198 114.995 114.554 0.405 0.000 2.737 50 T HA -0.107 4.243 4.350 -0.000 0.000 0.265 50 T C 2.224 177.054 174.700 0.217 0.000 1.038 50 T CA 1.127 63.444 62.100 0.361 0.000 1.144 50 T CB -0.586 68.445 68.868 0.270 0.000 0.866 50 T HN 0.549 nan 8.240 nan 0.000 0.434 51 A N 0.663 123.554 122.820 0.118 0.000 1.877 51 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 51 A C 2.113 179.716 177.584 0.032 0.000 1.186 51 A CA 1.545 53.564 52.037 -0.030 0.000 0.620 51 A CB -1.127 17.728 19.000 -0.242 0.000 0.822 51 A HN 0.530 nan 8.150 nan 0.000 0.443 52 Y N 1.374 121.666 120.300 -0.012 0.000 2.165 52 Y HA -0.215 4.335 4.550 0.000 0.000 0.286 52 Y C 2.783 178.601 175.900 -0.136 0.000 1.155 52 Y CA 1.619 59.697 58.100 -0.036 0.000 1.164 52 Y CB -0.547 37.911 38.460 -0.003 0.000 0.978 52 Y HN 0.303 nan 8.280 nan 0.000 0.513 53 S N -0.291 115.277 115.700 -0.220 0.000 2.399 53 S HA -0.149 4.321 4.470 -0.000 0.000 0.231 53 S C 2.218 176.332 174.600 -0.810 0.000 1.022 53 S CA 0.982 58.908 58.200 -0.458 0.000 0.983 53 S CB -0.942 62.096 63.200 -0.270 0.000 0.803 53 S HN 0.723 nan 8.310 nan 0.000 0.480 54 G N 1.228 109.577 108.800 -0.752 0.000 2.418 54 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.217 54 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.217 54 G C 1.451 176.206 174.900 -0.241 0.000 1.158 54 G CA 0.923 45.679 45.100 -0.574 0.000 0.771 54 G HN 0.421 nan 8.290 nan 0.000 0.545 55 V N 1.176 120.963 119.914 -0.212 0.000 2.261 55 V HA -0.146 3.974 4.120 -0.000 0.000 0.246 55 V C 2.921 178.888 176.094 -0.212 0.000 1.047 55 V CA 1.525 63.742 62.300 -0.140 0.000 1.015 55 V CB -0.487 31.300 31.823 -0.060 0.000 0.642 55 V HN 0.342 nan 8.190 nan 0.000 0.446 56 L N -1.376 119.606 121.223 -0.402 0.000 2.131 56 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 56 L C 2.414 179.258 176.870 -0.044 0.000 1.092 56 L CA 1.614 56.218 54.840 -0.394 0.000 0.759 56 L CB -0.677 41.071 42.059 -0.519 0.000 0.903 56 L HN 0.342 nan 8.230 nan 0.000 0.435 57 F N 1.163 120.984 119.950 -0.214 0.000 2.075 57 F HA -0.205 4.322 4.527 -0.000 0.000 0.297 57 F C 2.509 178.350 175.800 0.069 0.000 1.113 57 F CA 1.131 59.104 58.000 -0.046 0.000 1.218 57 F CB -0.494 38.416 39.000 -0.150 0.000 0.984 57 F HN -0.004 nan 8.300 nan 0.000 0.472 58 A N 0.651 123.443 122.820 -0.046 0.000 1.865 58 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 58 A C 2.350 179.938 177.584 0.007 0.000 1.191 58 A CA 2.074 54.057 52.037 -0.090 0.000 0.623 58 A CB -1.299 17.683 19.000 -0.030 0.000 0.826 58 A HN 0.476 nan 8.150 nan 0.000 0.444 59 L N -0.719 120.548 121.223 0.074 0.000 2.141 59 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 59 L C 2.001 179.120 176.870 0.416 0.000 1.094 59 L CA 1.253 56.241 54.840 0.246 0.000 0.763 59 L CB -0.782 41.441 42.059 0.273 0.000 0.908 59 L HN 0.276 nan 8.230 nan 0.000 0.437 60 D N -0.789 119.822 120.400 0.351 0.000 2.149 60 D HA -0.173 4.467 4.640 -0.000 0.000 0.198 60 D C 2.140 178.512 176.300 0.120 0.000 0.990 60 D CA 1.256 55.447 54.000 0.317 0.000 0.839 60 D CB -0.065 40.885 40.800 0.249 0.000 0.948 60 D HN 0.449 nan 8.370 nan 0.000 0.460 61 H N -1.612 117.421 119.070 -0.063 0.000 2.370 61 H HA -0.056 4.500 4.556 -0.000 0.000 0.304 61 H C 1.813 177.109 175.328 -0.054 0.000 1.055 61 H CA 0.596 56.577 56.048 -0.112 0.000 1.373 61 H CB -0.068 29.529 29.762 -0.275 0.000 1.423 61 H HN 0.172 nan 8.280 nan 0.000 0.533 62 Y N 0.936 121.194 120.300 -0.069 0.000 2.274 62 Y HA -0.214 4.336 4.550 -0.000 0.000 0.290 62 Y C 1.267 176.994 175.900 -0.289 0.000 1.145 62 Y CA 1.017 58.963 58.100 -0.257 0.000 1.203 62 Y CB -0.228 37.969 38.460 -0.438 0.000 0.984 62 Y HN -0.066 nan 8.280 nan 0.000 0.533 63 F N -0.786 119.171 119.950 0.011 0.000 2.335 63 F HA 0.501 5.028 4.527 -0.000 0.000 0.249 63 F C 1.504 177.285 175.800 -0.030 0.000 1.162 63 F CA 0.849 58.815 58.000 -0.058 0.000 1.015 63 F CB -0.786 38.249 39.000 0.059 0.000 1.054 63 F HN -0.112 nan 8.300 nan 0.000 0.587 64 G N -0.929 108.101 108.800 0.383 0.000 2.682 64 G HA2 0.392 4.352 3.960 -0.000 0.000 0.303 64 G HA3 0.392 4.352 3.960 -0.000 0.000 0.303 64 G C -1.801 173.215 174.900 0.192 0.000 1.341 64 G CA -0.760 44.475 45.100 0.225 0.000 0.784 64 G HN 0.087 nan 8.290 nan 0.000 0.497 65 K N 0.482 120.917 120.400 0.058 0.000 2.182 65 K HA 0.452 4.772 4.320 -0.000 0.000 0.262 65 K C -0.317 176.241 176.600 -0.070 0.000 0.957 65 K CA -0.600 55.646 56.287 -0.069 0.000 0.842 65 K CB 1.327 33.779 32.500 -0.080 0.000 1.099 65 K HN 0.609 nan 8.250 nan 0.000 0.438 66 K N 2.200 122.431 120.400 -0.282 0.000 2.156 66 K HA 0.240 4.560 4.320 -0.000 0.000 0.271 66 K C -0.790 175.705 176.600 -0.174 0.000 0.995 66 K CA -0.503 55.648 56.287 -0.227 0.000 0.890 66 K CB 1.356 33.457 32.500 -0.665 0.000 1.073 66 K HN 0.395 nan 8.250 nan 0.000 0.454 67 T N 2.562 117.072 114.554 -0.072 0.000 2.899 67 T HA 0.106 4.456 4.350 -0.000 0.000 0.295 67 T C -0.552 174.105 174.700 -0.071 0.000 1.033 67 T CA -0.453 61.610 62.100 -0.061 0.000 1.084 67 T CB 0.511 69.364 68.868 -0.025 0.000 0.979 67 T HN 0.807 nan 8.240 nan 0.000 0.532 68 K N 0.733 121.095 120.400 -0.063 0.000 4.854 68 K HA 0.004 4.324 4.320 -0.000 0.000 0.338 68 K C 0.182 176.740 176.600 -0.069 0.000 1.013 68 K CA 0.552 56.809 56.287 -0.051 0.000 1.072 68 K CB -1.618 30.865 32.500 -0.028 0.000 1.642 68 K HN 1.627 nan 8.250 nan 0.000 0.426 69 G N 1.021 109.773 108.800 -0.080 0.000 2.712 69 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.683 69 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.683 69 G C -0.629 174.200 174.900 -0.118 0.000 1.320 69 G CA -0.177 44.878 45.100 -0.075 0.000 0.847 69 G HN 0.753 nan 8.290 nan 0.000 0.553 70 R N 0.207 120.657 120.500 -0.082 0.000 2.697 70 R HA 0.325 4.665 4.340 -0.000 0.000 0.265 70 R C 0.400 176.613 176.300 -0.146 0.000 1.009 70 R CA 0.658 56.706 56.100 -0.087 0.000 1.099 70 R CB 0.225 30.514 30.300 -0.019 0.000 0.965 70 R HN 0.459 nan 8.270 nan 0.000 0.428 71 K N 3.833 124.124 120.400 -0.180 0.000 2.266 71 K HA 0.107 4.427 4.320 -0.000 0.000 0.274 71 K C -0.841 175.766 176.600 0.010 0.000 1.090 71 K CA -0.661 55.463 56.287 -0.273 0.000 0.925 71 K CB 0.750 32.945 32.500 -0.509 0.000 1.225 71 K HN 0.647 nan 8.250 nan 0.000 0.458 72 D N 0.697 121.143 120.400 0.078 0.000 2.564 72 D HA -0.011 4.629 4.640 -0.000 0.000 0.273 72 D C 1.055 177.538 176.300 0.304 0.000 1.192 72 D CA -0.812 53.302 54.000 0.190 0.000 1.080 72 D CB 0.210 41.087 40.800 0.129 0.000 1.160 72 D HN 0.047 nan 8.370 nan 0.000 0.607 73 V N 0.033 120.102 119.914 0.258 0.000 2.490 73 V HA -0.203 3.917 4.120 -0.000 0.000 0.250 73 V C 1.259 177.476 176.094 0.204 0.000 1.061 73 V CA 2.061 64.513 62.300 0.253 0.000 1.064 73 V CB -0.576 31.116 31.823 -0.218 0.000 0.670 73 V HN 0.401 nan 8.190 nan 0.000 0.461 74 D N -1.179 119.285 120.400 0.107 0.000 2.117 74 D HA -0.226 4.414 4.640 -0.000 0.000 0.197 74 D C 1.685 177.992 176.300 0.012 0.000 0.987 74 D CA 1.745 55.773 54.000 0.047 0.000 0.829 74 D CB -0.218 40.602 40.800 0.033 0.000 0.961 74 D HN 0.712 nan 8.370 nan 0.000 0.460 75 W N 1.160 122.369 121.300 -0.152 0.000 2.318 75 W HA -0.284 4.376 4.660 -0.000 0.000 0.313 75 W C 2.126 178.409 176.519 -0.393 0.000 1.221 75 W CA 1.593 58.755 57.345 -0.305 0.000 1.266 75 W CB -0.663 28.543 29.460 -0.423 0.000 1.150 75 W HN 0.002 nan 8.180 nan 0.000 0.496 76 Y N 0.379 120.683 120.300 0.008 0.000 2.181 76 Y HA -0.192 4.358 4.550 -0.000 0.000 0.288 76 Y C 2.413 178.051 175.900 -0.437 0.000 1.146 76 Y CA 2.086 60.000 58.100 -0.309 0.000 1.164 76 Y CB -1.067 37.196 38.460 -0.327 0.000 0.982 76 Y HN -0.094 nan 8.280 nan 0.000 0.515 77 K N -0.099 120.270 120.400 -0.053 0.000 2.032 77 K HA -0.164 4.156 4.320 -0.000 0.000 0.209 77 K C 2.276 178.764 176.600 -0.187 0.000 1.048 77 K CA 1.735 57.997 56.287 -0.042 0.000 0.927 77 K CB -0.345 32.180 32.500 0.040 0.000 0.712 77 K HN 0.152 nan 8.250 nan 0.000 0.441 78 S N 1.366 116.901 115.700 -0.276 0.000 2.359 78 S HA -0.191 4.279 4.470 -0.000 0.000 0.223 78 S C 1.705 176.049 174.600 -0.427 0.000 1.039 78 S CA 1.896 59.899 58.200 -0.328 0.000 1.042 78 S CB -0.492 62.473 63.200 -0.392 0.000 0.915 78 S HN 0.328 nan 8.310 nan 0.000 0.439 79 N N 1.172 119.438 118.700 -0.723 0.000 2.084 79 N HA 0.042 4.782 4.740 -0.000 0.000 0.190 79 N C 1.632 176.815 175.510 -0.545 0.000 1.030 79 N CA 0.939 53.413 53.050 -0.960 0.000 0.849 79 N CB -0.352 36.907 38.487 -2.047 0.000 1.012 79 N HN 0.270 nan 8.380 nan 0.000 0.423 80 L N -0.104 120.905 121.223 -0.358 0.000 2.201 80 L HA -0.036 4.304 4.340 -0.000 0.000 0.212 80 L C 2.143 178.993 176.870 -0.033 0.000 1.105 80 L CA 0.708 55.531 54.840 -0.029 0.000 0.775 80 L CB -0.429 41.580 42.059 -0.084 0.000 0.913 80 L HN 0.218 nan 8.230 nan 0.000 0.440 81 A N -0.607 122.157 122.820 -0.093 0.000 2.119 81 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 81 A C 2.075 179.640 177.584 -0.032 0.000 1.153 81 A CA 0.950 52.953 52.037 -0.058 0.000 0.692 81 A CB -0.227 18.729 19.000 -0.074 0.000 0.799 81 A HN 0.503 nan 8.150 nan 0.000 0.458 82 Q N -1.704 118.077 119.800 -0.031 0.000 2.425 82 Q HA 0.018 4.358 4.340 -0.000 0.000 0.204 82 Q C 1.711 177.759 176.000 0.080 0.000 0.933 82 Q CA 0.915 56.720 55.803 0.003 0.000 0.939 82 Q CB 0.248 28.967 28.738 -0.031 0.000 1.044 82 Q HN 0.773 nan 8.270 nan 0.000 0.513 83 Q N -0.014 119.872 119.800 0.143 0.000 2.580 83 Q HA 0.067 4.407 4.340 -0.000 0.000 0.239 83 Q C -0.611 175.522 176.000 0.222 0.000 0.873 83 Q CA 0.498 56.457 55.803 0.261 0.000 0.951 83 Q CB 1.247 30.294 28.738 0.515 0.000 1.172 83 Q HN -0.004 nan 8.270 nan 0.000 0.616 84 D N -0.314 120.155 120.400 0.114 0.000 2.369 84 D HA 0.063 4.703 4.640 -0.000 0.000 0.212 84 D C -0.472 175.781 176.300 -0.079 0.000 1.326 84 D CA -0.024 53.991 54.000 0.026 0.000 0.933 84 D CB 0.987 41.798 40.800 0.019 0.000 1.516 84 D HN 0.083 nan 8.370 nan 0.000 0.557 85 K N 2.687 123.064 120.400 -0.038 0.000 2.097 85 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 85 K C 1.701 178.263 176.600 -0.063 0.000 1.049 85 K CA 0.647 56.910 56.287 -0.041 0.000 0.933 85 K CB 0.255 32.745 32.500 -0.017 0.000 0.717 85 K HN 0.288 nan 8.250 nan 0.000 0.442 86 K N 0.547 120.904 120.400 -0.073 0.000 2.074 86 K HA -0.147 4.173 4.320 -0.000 0.000 0.209 86 K C 2.022 178.534 176.600 -0.147 0.000 1.048 86 K CA 1.329 57.564 56.287 -0.086 0.000 0.926 86 K CB 0.010 32.467 32.500 -0.071 0.000 0.713 86 K HN 0.101 nan 8.250 nan 0.000 0.444 87 I N 1.222 121.620 120.570 -0.286 0.000 2.353 87 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 87 I C 2.376 178.366 176.117 -0.211 0.000 1.119 87 I CA 0.647 61.691 61.300 -0.427 0.000 1.417 87 I CB -1.061 36.286 38.000 -1.088 0.000 1.078 87 I HN 0.248 nan 8.210 nan 0.000 0.421 88 L N 1.733 122.868 121.223 -0.146 0.000 1.971 88 L HA -0.261 4.079 4.340 -0.000 0.000 0.215 88 L C 2.013 178.927 176.870 0.075 0.000 1.072 88 L CA 2.228 57.072 54.840 0.008 0.000 0.758 88 L CB -1.058 40.995 42.059 -0.011 0.000 0.889 88 L HN 0.247 nan 8.230 nan 0.000 0.433 89 N N -1.598 117.111 118.700 0.015 0.000 2.137 89 N HA -0.205 4.535 4.740 -0.000 0.000 0.190 89 N C 1.493 177.018 175.510 0.025 0.000 1.017 89 N CA 1.714 54.774 53.050 0.018 0.000 0.859 89 N CB -0.237 38.249 38.487 -0.003 0.000 1.002 89 N HN 0.485 nan 8.380 nan 0.000 0.428 90 T N 0.334 114.899 114.554 0.018 0.000 2.777 90 T HA -0.117 4.233 4.350 -0.000 0.000 0.266 90 T C 1.486 176.235 174.700 0.082 0.000 1.040 90 T CA 0.728 62.846 62.100 0.029 0.000 1.141 90 T CB -0.344 68.518 68.868 -0.010 0.000 0.868 90 T HN 0.238 nan 8.240 nan 0.000 0.444 91 F N 1.964 121.905 119.950 -0.014 0.000 2.146 91 F HA -0.059 4.468 4.527 -0.000 0.000 0.298 91 F C 2.179 178.046 175.800 0.111 0.000 1.096 91 F CA 0.642 58.667 58.000 0.042 0.000 1.275 91 F CB -0.664 38.342 39.000 0.011 0.000 1.008 91 F HN -0.100 nan 8.300 nan 0.000 0.480 92 V N -0.539 119.301 119.914 -0.122 0.000 2.407 92 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 92 V C 2.690 178.747 176.094 -0.062 0.000 1.055 92 V CA 1.959 64.168 62.300 -0.151 0.000 1.049 92 V CB -1.016 30.797 31.823 -0.018 0.000 0.662 92 V HN 0.520 nan 8.190 nan 0.000 0.455 93 S N -0.347 115.336 115.700 -0.029 0.000 2.356 93 S HA -0.179 4.291 4.470 -0.000 0.000 0.223 93 S C 2.030 176.623 174.600 -0.012 0.000 1.032 93 S CA 1.914 60.111 58.200 -0.005 0.000 1.005 93 S CB -0.219 62.987 63.200 0.010 0.000 0.867 93 S HN 0.324 nan 8.310 nan 0.000 0.449 94 V N 1.118 121.023 119.914 -0.015 0.000 2.332 94 V HA -0.173 3.947 4.120 -0.000 0.000 0.248 94 V C 2.081 178.169 176.094 -0.010 0.000 1.055 94 V CA 2.267 64.588 62.300 0.034 0.000 1.038 94 V CB -1.007 30.884 31.823 0.113 0.000 0.651 94 V HN 0.728 nan 8.190 nan 0.000 0.450 95 Y N 1.246 121.356 120.300 -0.315 0.000 2.097 95 Y HA -0.251 4.299 4.550 -0.000 0.000 0.282 95 Y C 2.631 178.397 175.900 -0.225 0.000 1.152 95 Y CA 2.166 60.043 58.100 -0.372 0.000 1.136 95 Y CB -0.218 37.958 38.460 -0.473 0.000 0.975 95 Y HN 0.256 nan 8.280 nan 0.000 0.498 96 E N -0.025 120.084 120.200 -0.150 0.000 2.051 96 E HA -0.210 4.140 4.350 -0.000 0.000 0.192 96 E C 2.092 178.582 176.600 -0.183 0.000 0.991 96 E CA 1.502 57.784 56.400 -0.196 0.000 0.799 96 E CB -0.263 29.413 29.700 -0.041 0.000 0.748 96 E HN 0.619 nan 8.360 nan 0.000 0.449 97 Q N -0.274 119.468 119.800 -0.098 0.000 2.096 97 Q HA -0.016 4.324 4.340 -0.000 0.000 0.197 97 Q C 2.266 178.238 176.000 -0.047 0.000 0.964 97 Q CA 0.707 56.476 55.803 -0.056 0.000 0.838 97 Q CB -0.102 28.629 28.738 -0.012 0.000 0.906 97 Q HN 0.188 nan 8.270 nan 0.000 0.444 98 L N -1.073 120.133 121.223 -0.030 0.000 2.200 98 L HA -0.007 4.333 4.340 -0.000 0.000 0.200 98 L C 2.307 179.117 176.870 -0.100 0.000 1.072 98 L CA 1.451 56.316 54.840 0.041 0.000 0.787 98 L CB -1.032 41.151 42.059 0.206 0.000 0.957 98 L HN 0.236 nan 8.230 nan 0.000 0.459 99 H N -1.067 117.709 119.070 -0.490 0.000 2.403 99 H HA 0.051 4.607 4.556 -0.000 0.000 0.298 99 H C 1.884 176.957 175.328 -0.425 0.000 1.059 99 H CA 1.662 57.304 56.048 -0.676 0.000 1.363 99 H CB 0.291 29.215 29.762 -1.397 0.000 1.410 99 H HN 0.132 nan 8.280 nan 0.000 0.528 100 L N -0.838 120.059 121.223 -0.543 0.000 2.276 100 L HA 0.134 4.474 4.340 -0.000 0.000 0.194 100 L C 0.910 177.677 176.870 -0.171 0.000 1.099 100 L CA 0.068 54.662 54.840 -0.411 0.000 0.800 100 L CB -0.117 41.683 42.059 -0.432 0.000 0.994 100 L HN -0.006 nan 8.230 nan 0.000 0.475 104 Y N 1.163 121.350 120.300 -0.189 0.000 2.314 104 Y HA 0.160 4.710 4.550 -0.000 0.000 0.294 104 Y C 1.475 177.313 175.900 -0.104 0.000 1.139 104 Y CA 1.753 59.754 58.100 -0.166 0.000 1.162 104 Y CB 0.624 38.940 38.460 -0.240 0.000 1.121 104 Y HN 0.245 nan 8.280 nan 0.000 0.529 105 D N -0.634 119.798 120.400 0.053 0.000 2.333 105 D HA 0.104 4.744 4.640 -0.000 0.000 0.208 105 D C 1.536 177.816 176.300 -0.032 0.000 0.984 105 D CA 1.268 55.278 54.000 0.016 0.000 0.873 105 D CB -0.087 40.747 40.800 0.057 0.000 0.935 105 D HN 0.502 nan 8.370 nan 0.000 0.521 106 G N 0.669 109.450 108.800 -0.031 0.000 2.160 106 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.251 106 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.251 106 G C 0.158 175.077 174.900 0.032 0.000 1.008 106 G CA 0.258 45.349 45.100 -0.016 0.000 0.724 106 G HN 0.278 nan 8.290 nan 0.000 0.514 107 V N 0.231 120.172 119.914 0.046 0.000 2.370 107 V HA 0.722 4.842 4.120 -0.000 0.000 0.279 107 V C 0.877 177.041 176.094 0.118 0.000 1.029 107 V CA 0.194 62.548 62.300 0.089 0.000 0.870 107 V CB 1.686 33.554 31.823 0.075 0.000 0.984 107 V HN 0.852 nan 8.190 nan 0.000 0.451 108 G N 2.802 111.722 108.800 0.200 0.000 4.106 108 G HA2 0.244 4.204 3.960 -0.000 0.000 0.344 108 G HA3 0.244 4.204 3.960 -0.000 0.000 0.344 108 G C -0.469 174.555 174.900 0.206 0.000 1.477 108 G CA -0.336 44.915 45.100 0.253 0.000 1.068 108 G HN 0.632 nan 8.290 nan 0.000 0.488 109 D N 2.566 123.001 120.400 0.057 0.000 2.342 109 D HA 0.278 4.918 4.640 -0.000 0.000 0.260 109 D C 1.508 177.630 176.300 -0.297 0.000 1.278 109 D CA 0.116 53.937 54.000 -0.300 0.000 0.910 109 D CB 1.542 42.267 40.800 -0.124 0.000 1.079 109 D HN 0.246 nan 8.370 nan 0.000 0.496 110 A N 4.864 127.403 122.820 -0.468 0.000 1.917 110 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 110 A C 1.931 179.396 177.584 -0.200 0.000 1.182 110 A CA 1.404 53.253 52.037 -0.313 0.000 0.633 110 A CB -0.328 18.351 19.000 -0.535 0.000 0.819 110 A HN 0.738 nan 8.150 nan 0.000 0.448 111 E N -0.552 119.505 120.200 -0.238 0.000 2.077 111 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 111 E C 2.030 178.558 176.600 -0.121 0.000 0.989 111 E CA 1.269 57.576 56.400 -0.154 0.000 0.800 111 E CB -0.235 29.378 29.700 -0.145 0.000 0.746 111 E HN 0.442 nan 8.360 nan 0.000 0.452 112 V N 0.892 120.729 119.914 -0.129 0.000 2.307 112 V HA -0.222 3.898 4.120 -0.000 0.000 0.245 112 V C 2.392 178.419 176.094 -0.111 0.000 1.045 112 V CA 1.228 63.474 62.300 -0.091 0.000 1.024 112 V CB -0.396 31.385 31.823 -0.069 0.000 0.651 112 V HN 0.118 nan 8.190 nan 0.000 0.449 113 V N 0.303 120.125 119.914 -0.154 0.000 2.282 113 V HA -0.368 3.752 4.120 -0.000 0.000 0.249 113 V C 2.459 178.318 176.094 -0.391 0.000 1.057 113 V CA 2.600 64.714 62.300 -0.311 0.000 1.032 113 V CB -0.781 30.850 31.823 -0.319 0.000 0.645 113 V HN 0.596 nan 8.190 nan 0.000 0.447 114 K N -0.481 119.787 120.400 -0.219 0.000 2.063 114 K HA -0.225 4.095 4.320 -0.000 0.000 0.208 114 K C 2.118 178.702 176.600 -0.027 0.000 1.048 114 K CA 1.645 57.868 56.287 -0.106 0.000 0.928 114 K CB -0.213 32.261 32.500 -0.043 0.000 0.713 114 K HN 0.267 nan 8.250 nan 0.000 0.442 115 L N 0.750 121.951 121.223 -0.036 0.000 2.046 115 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 115 L C 2.489 179.386 176.870 0.044 0.000 1.077 115 L CA 2.177 57.021 54.840 0.007 0.000 0.747 115 L CB -1.249 40.806 42.059 -0.008 0.000 0.896 115 L HN 0.411 nan 8.230 nan 0.000 0.432 116 G N -1.617 107.195 108.800 0.020 0.000 2.422 116 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 116 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 116 G C 1.467 176.540 174.900 0.288 0.000 1.146 116 G CA 0.363 45.524 45.100 0.103 0.000 0.769 116 G HN 0.243 nan 8.290 nan 0.000 0.547 117 F N 1.011 120.988 119.950 0.046 0.000 2.186 117 F HA 0.017 4.544 4.527 -0.000 0.000 0.299 117 F C 2.916 178.745 175.800 0.049 0.000 1.090 117 F CA 0.722 58.754 58.000 0.053 0.000 1.307 117 F CB -1.008 38.023 39.000 0.051 0.000 1.019 117 F HN 0.235 nan 8.300 nan 0.000 0.489 118 Q N -0.296 119.644 119.800 0.234 0.000 2.096 118 Q HA -0.194 4.146 4.340 -0.000 0.000 0.204 118 Q C 2.390 178.459 176.000 0.115 0.000 0.982 118 Q CA 1.295 57.181 55.803 0.137 0.000 0.850 118 Q CB -0.082 28.710 28.738 0.091 0.000 0.901 118 Q HN 0.216 nan 8.270 nan 0.000 0.422 119 R N -0.127 120.445 120.500 0.119 0.000 2.092 119 R HA -0.049 4.291 4.340 -0.000 0.000 0.231 119 R C 2.104 178.470 176.300 0.110 0.000 1.119 119 R CA 1.191 57.349 56.100 0.097 0.000 0.970 119 R CB -0.686 29.667 30.300 0.088 0.000 0.864 119 R HN 0.255 nan 8.270 nan 0.000 0.440 120 A N 1.793 124.698 122.820 0.141 0.000 1.898 120 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 120 A C 2.106 179.739 177.584 0.083 0.000 1.181 120 A CA 1.543 53.651 52.037 0.119 0.000 0.620 120 A CB -0.457 18.604 19.000 0.100 0.000 0.819 120 A HN 0.456 nan 8.150 nan 0.000 0.442 121 E N 0.131 120.379 120.200 0.079 0.000 2.160 121 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 121 E C 1.743 178.384 176.600 0.068 0.000 0.991 121 E CA 1.355 57.793 56.400 0.063 0.000 0.810 121 E CB -0.227 29.515 29.700 0.070 0.000 0.742 121 E HN 0.570 nan 8.360 nan 0.000 0.466 122 I N 0.881 121.496 120.570 0.075 0.000 2.286 122 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 122 I C 2.537 178.711 176.117 0.096 0.000 1.104 122 I CA 0.831 62.176 61.300 0.074 0.000 1.397 122 I CB -0.523 37.508 38.000 0.050 0.000 1.072 122 I HN 0.182 nan 8.210 nan 0.000 0.417 123 I N 0.474 121.096 120.570 0.087 0.000 2.315 123 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 123 I C 2.438 178.643 176.117 0.147 0.000 1.117 123 I CA 0.895 62.260 61.300 0.108 0.000 1.404 123 I CB -0.191 37.871 38.000 0.104 0.000 1.071 123 I HN 0.076 nan 8.210 nan 0.000 0.419 124 I N 0.651 121.274 120.570 0.088 0.000 2.179 124 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 124 I C 2.079 178.214 176.117 0.030 0.000 1.088 124 I CA 1.678 63.006 61.300 0.046 0.000 1.357 124 I CB -1.313 36.707 38.000 0.034 0.000 1.051 124 I HN 0.240 nan 8.210 nan 0.000 0.409 125 D N -0.635 119.797 120.400 0.054 0.000 2.219 125 D HA -0.215 4.424 4.640 -0.000 0.000 0.205 125 D C 1.910 178.238 176.300 0.047 0.000 0.970 125 D CA 0.702 54.724 54.000 0.038 0.000 0.851 125 D CB -0.182 40.649 40.800 0.052 0.000 0.943 125 D HN 0.466 nan 8.370 nan 0.000 0.488 126 W N 1.382 122.610 121.300 -0.119 0.000 2.418 126 W HA -0.178 4.482 4.660 0.000 0.000 0.319 126 W C 2.132 178.474 176.519 -0.296 0.000 1.183 126 W CA 0.956 58.199 57.345 -0.170 0.000 1.327 126 W CB -0.655 28.711 29.460 -0.156 0.000 1.163 126 W HN -0.265 nan 8.180 nan 0.000 0.479 127 V N 1.253 120.985 119.914 -0.304 0.000 2.363 127 V HA -0.394 3.726 4.120 -0.000 0.000 0.254 127 V C 2.303 178.091 176.094 -0.510 0.000 1.074 127 V CA 2.565 64.425 62.300 -0.733 0.000 1.069 127 V CB -1.039 30.554 31.823 -0.382 0.000 0.659 127 V HN 0.428 nan 8.190 nan 0.000 0.455 128 E N -0.220 119.821 120.200 -0.265 0.000 2.107 128 E HA -0.224 4.126 4.350 -0.000 0.000 0.191 128 E C 2.449 178.939 176.600 -0.183 0.000 0.982 128 E CA 0.992 57.292 56.400 -0.168 0.000 0.809 128 E CB -0.080 29.567 29.700 -0.089 0.000 0.756 128 E HN 0.512 nan 8.360 nan 0.000 0.459 129 R N 0.048 120.418 120.500 -0.216 0.000 2.073 129 R HA -0.095 4.245 4.340 -0.000 0.000 0.234 129 R C 2.461 178.605 176.300 -0.260 0.000 1.134 129 R CA 1.231 57.214 56.100 -0.195 0.000 0.952 129 R CB 0.028 30.238 30.300 -0.150 0.000 0.850 129 R HN 0.039 nan 8.270 nan 0.000 0.433 130 R N 0.762 120.978 120.500 -0.473 0.000 2.083 130 R HA -0.095 4.245 4.340 -0.000 0.000 0.237 130 R C 1.307 177.503 176.300 -0.173 0.000 1.137 130 R CA 0.516 56.361 56.100 -0.425 0.000 0.951 130 R CB -1.412 28.403 30.300 -0.808 0.000 0.851 130 R HN 0.138 nan 8.270 nan 0.000 0.434 131 L N 0.000 121.136 121.223 -0.144 0.000 2.949 131 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 131 L CA 0.000 54.806 54.840 -0.057 0.000 0.813 131 L CB 0.000 42.013 42.059 -0.077 0.000 0.961 131 L HN 0.000 nan 8.230 nan 0.000 0.502