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 2ijc_1_B DATA FIRST_RESID 3 DATA SEQUENCE TRLEWAKASP DAYAAXLGLE KALAKAGLER PLIELVYLRT SQINGCAYCV DATA SEQUENCE NXHANDARKA GETEQRLQAL CVWQETPYFT PRERAALAWT EQLARLSQGA DATA SEQUENCE LPHGLLDELR EHFDDKEIAE LTLAVSAINA WNRFGVGXGX QP 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.714 174.700 0.023 0.000 1.109 3 T CA 0.000 62.105 62.100 0.009 0.000 1.349 3 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 4 R N 0.933 121.457 120.500 0.041 0.000 2.290 4 R HA 0.395 4.733 4.340 -0.002 0.000 0.197 4 R C -0.425 175.905 176.300 0.050 0.000 0.913 4 R CA -0.098 56.026 56.100 0.039 0.000 1.040 4 R CB 0.442 30.764 30.300 0.037 0.000 0.992 4 R HN 0.252 nan 8.270 nan 0.000 0.500 5 L N 0.763 122.032 121.223 0.076 0.000 2.849 5 L HA 0.201 4.539 4.340 -0.002 0.000 0.256 5 L C -1.564 175.390 176.870 0.140 0.000 0.951 5 L CA -0.423 54.477 54.840 0.101 0.000 1.003 5 L CB 1.726 43.856 42.059 0.119 0.000 1.408 5 L HN -0.043 nan 8.230 nan 0.000 0.463 6 E N 5.812 126.043 120.200 0.052 0.000 1.814 6 E HA 0.054 4.402 4.350 -0.002 0.000 0.264 6 E C 0.318 176.886 176.600 -0.053 0.000 1.179 6 E CA -0.028 56.342 56.400 -0.051 0.000 0.972 6 E CB 0.210 29.840 29.700 -0.116 0.000 1.077 6 E HN 0.765 nan 8.360 nan 0.000 0.417 7 W N 2.097 123.387 121.300 -0.018 0.000 2.467 7 W HA -0.038 4.621 4.660 -0.002 0.000 0.275 7 W C 1.149 177.648 176.519 -0.035 0.000 1.239 7 W CA 0.782 58.142 57.345 0.025 0.000 1.266 7 W CB -0.453 29.094 29.460 0.145 0.000 1.112 7 W HN 0.353 nan 8.180 nan 0.000 0.576 8 A N 1.893 124.126 122.820 -0.978 0.000 1.930 8 A HA -0.154 4.165 4.320 -0.002 0.000 0.217 8 A C 2.158 179.509 177.584 -0.388 0.000 1.175 8 A CA 1.823 53.305 52.037 -0.925 0.000 0.627 8 A CB -0.623 17.451 19.000 -1.543 0.000 0.815 8 A HN 0.299 nan 8.150 nan 0.000 0.443 9 K N -0.263 119.951 120.400 -0.310 0.000 2.103 9 K HA 0.052 4.371 4.320 -0.002 0.000 0.204 9 K C 2.307 178.872 176.600 -0.058 0.000 1.052 9 K CA 0.944 57.140 56.287 -0.152 0.000 0.945 9 K CB -0.268 32.152 32.500 -0.133 0.000 0.722 9 K HN 0.418 nan 8.250 nan 0.000 0.443 10 A N 0.663 123.472 122.820 -0.018 0.000 1.877 10 A HA -0.076 4.242 4.320 -0.002 0.000 0.216 10 A C 1.445 179.074 177.584 0.076 0.000 1.186 10 A CA 1.394 53.462 52.037 0.051 0.000 0.620 10 A CB -0.086 18.979 19.000 0.107 0.000 0.822 10 A HN 0.165 nan 8.150 nan 0.000 0.443 11 S N -0.721 115.049 115.700 0.116 0.000 2.399 11 S HA 0.494 4.963 4.470 -0.002 0.000 0.215 11 S C -2.172 172.503 174.600 0.125 0.000 1.456 11 S CA -1.417 56.865 58.200 0.137 0.000 1.199 11 S CB 0.867 64.189 63.200 0.203 0.000 1.063 11 S HN 0.069 nan 8.310 nan 0.000 0.476 12 P HA -0.121 nan 4.420 nan 0.000 0.216 12 P C 0.806 178.179 177.300 0.120 0.000 1.150 12 P CA 1.130 64.283 63.100 0.089 0.000 0.843 12 P CB 0.179 31.912 31.700 0.055 0.000 0.787 13 D N -0.765 119.696 120.400 0.102 0.000 2.097 13 D HA -0.127 4.512 4.640 -0.002 0.000 0.195 13 D C 2.038 178.405 176.300 0.112 0.000 0.989 13 D CA 1.622 55.675 54.000 0.088 0.000 0.827 13 D CB -0.857 39.986 40.800 0.072 0.000 0.966 13 D HN 0.060 nan 8.370 nan 0.000 0.456 14 A N 0.299 123.221 122.820 0.171 0.000 1.883 14 A HA -0.242 4.077 4.320 -0.002 0.000 0.217 14 A C 2.225 179.955 177.584 0.242 0.000 1.186 14 A CA 1.364 53.530 52.037 0.214 0.000 0.624 14 A CB -1.074 18.125 19.000 0.332 0.000 0.822 14 A HN 0.298 nan 8.150 nan 0.000 0.444 15 Y N 0.594 120.979 120.300 0.142 0.000 2.145 15 Y HA -0.079 4.470 4.550 -0.002 0.000 0.286 15 Y C 2.672 178.607 175.900 0.059 0.000 1.145 15 Y CA 1.096 59.229 58.100 0.055 0.000 1.148 15 Y CB -0.699 37.641 38.460 -0.199 0.000 0.981 15 Y HN 0.298 nan 8.280 nan 0.000 0.507 16 A N 0.762 123.557 122.820 -0.042 0.000 1.969 16 A HA 0.188 4.507 4.320 -0.002 0.000 0.218 16 A C 1.812 179.351 177.584 -0.074 0.000 1.169 16 A CA 0.778 52.746 52.037 -0.114 0.000 0.635 16 A CB -1.470 17.513 19.000 -0.029 0.000 0.810 16 A HN 0.492 nan 8.150 nan 0.000 0.445 20 G N 0.918 109.721 108.800 0.006 0.000 2.448 20 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.219 20 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.219 20 G C 1.325 176.256 174.900 0.052 0.000 1.127 20 G CA 0.849 45.961 45.100 0.020 0.000 0.766 20 G HN 0.164 nan 8.290 nan 0.000 0.552 21 L N 0.070 121.337 121.223 0.073 0.000 2.056 21 L HA -0.024 4.315 4.340 -0.002 0.000 0.207 21 L C 2.833 179.806 176.870 0.172 0.000 1.078 21 L CA 0.925 55.830 54.840 0.109 0.000 0.749 21 L CB -0.337 41.782 42.059 0.101 0.000 0.901 21 L HN 0.134 nan 8.230 nan 0.000 0.433 22 E N 0.575 120.915 120.200 0.233 0.000 2.150 22 E HA -0.166 4.183 4.350 -0.002 0.000 0.193 22 E C 2.095 178.760 176.600 0.108 0.000 0.985 22 E CA 0.974 57.501 56.400 0.211 0.000 0.814 22 E CB -0.026 29.820 29.700 0.242 0.000 0.752 22 E HN 0.486 nan 8.360 nan 0.000 0.466 23 K N 0.566 121.015 120.400 0.082 0.000 2.062 23 K HA 0.011 4.330 4.320 -0.002 0.000 0.205 23 K C 2.191 178.818 176.600 0.045 0.000 1.051 23 K CA 0.981 57.297 56.287 0.047 0.000 0.941 23 K CB -0.081 32.438 32.500 0.031 0.000 0.719 23 K HN 0.020 nan 8.250 nan 0.000 0.440 24 A N 1.801 124.653 122.820 0.053 0.000 1.877 24 A HA -0.160 4.159 4.320 -0.002 0.000 0.216 24 A C 2.050 179.664 177.584 0.050 0.000 1.186 24 A CA 1.649 53.714 52.037 0.047 0.000 0.620 24 A CB -0.557 18.472 19.000 0.048 0.000 0.822 24 A HN 0.272 nan 8.150 nan 0.000 0.443 25 L N -1.905 119.359 121.223 0.068 0.000 2.395 25 L HA 0.354 4.693 4.340 -0.002 0.000 0.218 25 L C 2.238 179.129 176.870 0.034 0.000 1.130 25 L CA 1.199 56.075 54.840 0.059 0.000 0.826 25 L CB -1.907 40.205 42.059 0.087 0.000 0.941 25 L HN 0.207 nan 8.230 nan 0.000 0.451 26 A N 0.686 123.525 122.820 0.031 0.000 1.978 26 A HA -0.141 4.178 4.320 -0.002 0.000 0.220 26 A C 1.655 179.247 177.584 0.014 0.000 1.170 26 A CA 1.273 53.318 52.037 0.013 0.000 0.636 26 A CB -0.609 18.399 19.000 0.012 0.000 0.810 26 A HN 0.574 nan 8.150 nan 0.000 0.448 27 K N 0.425 120.837 120.400 0.020 0.000 2.765 27 K HA 0.529 4.848 4.320 -0.002 0.000 0.246 27 K C -0.432 176.181 176.600 0.022 0.000 1.254 27 K CA 0.099 56.398 56.287 0.019 0.000 1.219 27 K CB 0.286 32.796 32.500 0.018 0.000 1.747 27 K HN 0.365 nan 8.250 nan 0.000 0.372 28 A N -0.236 122.598 122.820 0.023 0.000 2.374 28 A HA 0.589 4.908 4.320 -0.002 0.000 0.317 28 A C 1.044 178.644 177.584 0.027 0.000 1.094 28 A CA -0.740 51.313 52.037 0.027 0.000 0.765 28 A CB 1.272 20.290 19.000 0.031 0.000 1.268 28 A HN 0.473 nan 8.150 nan 0.000 0.438 29 G N 0.206 109.025 108.800 0.031 0.000 2.776 29 G HA2 0.256 4.215 3.960 -0.002 0.000 0.209 29 G HA3 0.256 4.215 3.960 -0.002 0.000 0.209 29 G C 0.417 175.348 174.900 0.051 0.000 1.145 29 G CA 0.308 45.430 45.100 0.037 0.000 0.791 29 G HN 0.532 nan 8.290 nan 0.000 0.530 30 L N 1.404 122.659 121.223 0.055 0.000 2.367 30 L HA 0.360 4.699 4.340 -0.002 0.000 0.275 30 L C -0.207 176.699 176.870 0.059 0.000 1.129 30 L CA -0.921 53.965 54.840 0.076 0.000 0.839 30 L CB 0.717 42.810 42.059 0.057 0.000 1.133 30 L HN 0.087 nan 8.230 nan 0.000 0.453 31 E N 3.038 123.283 120.200 0.074 0.000 2.765 31 E HA -0.155 4.194 4.350 -0.002 0.000 0.256 31 E C 0.899 177.519 176.600 0.033 0.000 0.935 31 E CA 0.406 56.837 56.400 0.052 0.000 0.954 31 E CB 0.200 29.938 29.700 0.063 0.000 0.908 31 E HN 0.387 nan 8.360 nan 0.000 0.500 32 R N 5.506 126.014 120.500 0.012 0.000 2.091 32 R HA -0.107 4.231 4.340 -0.002 0.000 0.238 32 R C -0.917 175.379 176.300 -0.006 0.000 1.136 32 R CA 1.613 57.706 56.100 -0.011 0.000 0.959 32 R CB -1.158 29.129 30.300 -0.020 0.000 0.856 32 R HN 0.487 nan 8.270 nan 0.000 0.437 33 P HA -0.126 nan 4.420 nan 0.000 0.218 33 P C 1.076 178.400 177.300 0.040 0.000 1.149 33 P CA 0.787 63.902 63.100 0.025 0.000 0.817 33 P CB -0.059 31.661 31.700 0.033 0.000 0.785 34 L N -0.684 120.568 121.223 0.048 0.000 2.044 34 L HA -0.051 4.288 4.340 -0.002 0.000 0.205 34 L C 2.175 179.069 176.870 0.039 0.000 1.075 34 L CA 1.583 56.458 54.840 0.059 0.000 0.747 34 L CB -1.321 40.795 42.059 0.094 0.000 0.903 34 L HN -0.151 nan 8.230 nan 0.000 0.435 35 I N -0.187 120.396 120.570 0.022 0.000 2.194 35 I HA -0.283 3.886 4.170 -0.002 0.000 0.246 35 I C 2.403 178.507 176.117 -0.022 0.000 1.093 35 I CA 1.142 62.446 61.300 0.005 0.000 1.355 35 I CB -0.365 37.593 38.000 -0.070 0.000 1.046 35 I HN 0.326 nan 8.210 nan 0.000 0.413 36 E N 0.571 120.744 120.200 -0.045 0.000 2.110 36 E HA -0.185 4.164 4.350 -0.002 0.000 0.193 36 E C 2.309 178.944 176.600 0.058 0.000 0.988 36 E CA 1.227 57.620 56.400 -0.013 0.000 0.804 36 E CB -0.292 29.417 29.700 0.015 0.000 0.745 36 E HN 0.529 nan 8.360 nan 0.000 0.458 37 L N 0.127 121.381 121.223 0.052 0.000 2.109 37 L HA -0.108 4.230 4.340 -0.002 0.000 0.207 37 L C 2.510 179.384 176.870 0.006 0.000 1.086 37 L CA 0.436 55.297 54.840 0.035 0.000 0.760 37 L CB -0.401 41.664 42.059 0.011 0.000 0.910 37 L HN -0.031 nan 8.230 nan 0.000 0.437 38 V N -0.891 119.044 119.914 0.036 0.000 2.295 38 V HA -0.315 3.804 4.120 -0.002 0.000 0.246 38 V C 2.322 178.463 176.094 0.078 0.000 1.049 38 V CA 1.853 64.180 62.300 0.045 0.000 1.024 38 V CB -0.627 31.253 31.823 0.096 0.000 0.648 38 V HN 0.265 nan 8.190 nan 0.000 0.447 39 Y N -0.608 119.618 120.300 -0.124 0.000 2.145 39 Y HA -0.211 4.338 4.550 -0.002 0.000 0.286 39 Y C 2.200 178.024 175.900 -0.127 0.000 1.145 39 Y CA 1.601 59.567 58.100 -0.222 0.000 1.148 39 Y CB -0.783 37.326 38.460 -0.586 0.000 0.981 39 Y HN 0.167 nan 8.280 nan 0.000 0.507 40 L N 0.253 121.543 121.223 0.112 0.000 1.994 40 L HA -0.187 4.152 4.340 -0.002 0.000 0.208 40 L C 2.521 179.432 176.870 0.068 0.000 1.071 40 L CA 1.842 56.749 54.840 0.111 0.000 0.745 40 L CB -0.681 41.449 42.059 0.118 0.000 0.892 40 L HN 0.032 nan 8.230 nan 0.000 0.431 41 R N -0.870 119.652 120.500 0.037 0.000 2.091 41 R HA -0.134 4.205 4.340 -0.002 0.000 0.238 41 R C 2.100 178.416 176.300 0.026 0.000 1.136 41 R CA 2.282 58.400 56.100 0.030 0.000 0.959 41 R CB -0.996 29.294 30.300 -0.016 0.000 0.856 41 R HN 0.461 nan 8.270 nan 0.000 0.437 42 T N -0.366 114.185 114.554 -0.006 0.000 2.777 42 T HA -0.063 4.286 4.350 -0.002 0.000 0.266 42 T C 1.864 176.562 174.700 -0.003 0.000 1.040 42 T CA 1.666 63.749 62.100 -0.028 0.000 1.141 42 T CB -0.254 68.560 68.868 -0.091 0.000 0.868 42 T HN 0.250 nan 8.240 nan 0.000 0.444 43 S N 1.446 117.157 115.700 0.018 0.000 2.402 43 S HA -0.110 4.359 4.470 -0.002 0.000 0.229 43 S C 2.179 176.816 174.600 0.062 0.000 1.021 43 S CA 0.863 59.098 58.200 0.059 0.000 0.974 43 S CB -0.274 62.989 63.200 0.105 0.000 0.800 43 S HN 0.545 nan 8.310 nan 0.000 0.484 44 Q N 0.689 120.524 119.800 0.058 0.000 1.990 44 Q HA -0.021 4.318 4.340 -0.002 0.000 0.200 44 Q C 2.178 178.204 176.000 0.045 0.000 0.980 44 Q CA 1.379 57.216 55.803 0.057 0.000 0.832 44 Q CB -0.379 28.399 28.738 0.066 0.000 0.897 44 Q HN 0.492 nan 8.270 nan 0.000 0.427 45 I N 1.290 121.882 120.570 0.037 0.000 2.208 45 I HA -0.293 3.876 4.170 -0.002 0.000 0.245 45 I C 1.512 177.638 176.117 0.015 0.000 1.097 45 I CA 0.919 62.233 61.300 0.024 0.000 1.363 45 I CB -0.299 37.711 38.000 0.017 0.000 1.051 45 I HN 0.212 nan 8.210 nan 0.000 0.413 46 N N 0.820 119.529 118.700 0.015 0.000 2.461 46 N HA 0.026 4.765 4.740 -0.002 0.000 0.188 46 N C 1.192 176.719 175.510 0.027 0.000 1.134 46 N CA 1.007 54.064 53.050 0.012 0.000 0.878 46 N CB 0.351 38.842 38.487 0.007 0.000 0.972 46 N HN 0.469 nan 8.380 nan 0.000 0.456 47 G N 0.807 109.630 108.800 0.038 0.000 2.198 47 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.257 47 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.257 47 G C 0.028 174.968 174.900 0.066 0.000 1.042 47 G CA 0.243 45.370 45.100 0.046 0.000 0.791 47 G HN 0.469 nan 8.290 nan 0.000 0.502 48 C N 1.182 120.534 119.300 0.087 0.000 2.146 48 C HA 0.734 5.192 4.460 -0.002 0.000 0.338 48 C C 2.054 177.131 174.990 0.145 0.000 1.074 48 C CA 0.300 59.397 59.018 0.130 0.000 1.527 48 C CB -0.705 27.135 27.740 0.166 0.000 1.915 48 C HN 1.090 nan 8.230 nan 0.000 0.453 49 A N 4.021 126.923 122.820 0.136 0.000 1.933 49 A HA -0.157 4.162 4.320 -0.002 0.000 0.218 49 A C 1.803 179.468 177.584 0.135 0.000 1.175 49 A CA 1.746 53.854 52.037 0.117 0.000 0.628 49 A CB -0.848 18.214 19.000 0.104 0.000 0.814 49 A HN 1.002 nan 8.150 nan 0.000 0.444 50 Y N 0.147 120.495 120.300 0.080 0.000 2.097 50 Y HA -0.314 4.235 4.550 -0.002 0.000 0.282 50 Y C 2.588 178.539 175.900 0.086 0.000 1.152 50 Y CA 1.827 59.975 58.100 0.079 0.000 1.136 50 Y CB -0.811 37.712 38.460 0.106 0.000 0.975 50 Y HN 0.368 nan 8.280 nan 0.000 0.498 51 C N -1.132 118.247 119.300 0.132 0.000 2.440 51 C HA -0.107 4.351 4.460 -0.002 0.000 0.278 51 C C 2.826 177.884 174.990 0.113 0.000 1.295 51 C CA 0.879 59.977 59.018 0.132 0.000 1.738 51 C CB -1.181 26.740 27.740 0.302 0.000 1.987 51 C HN 0.511 nan 8.230 nan 0.000 0.492 52 V N 1.577 121.547 119.914 0.093 0.000 2.255 52 V HA -0.181 3.938 4.120 -0.002 0.000 0.247 52 V C 1.342 177.446 176.094 0.017 0.000 1.051 52 V CA 1.958 64.304 62.300 0.077 0.000 1.018 52 V CB -0.819 31.046 31.823 0.070 0.000 0.641 52 V HN 0.637 nan 8.190 nan 0.000 0.445 56 A N 1.910 124.767 122.820 0.061 0.000 1.858 56 A HA -0.193 4.125 4.320 -0.002 0.000 0.216 56 A C 2.088 179.668 177.584 -0.006 0.000 1.190 56 A CA 1.990 54.048 52.037 0.035 0.000 0.617 56 A CB -0.356 18.660 19.000 0.027 0.000 0.827 56 A HN 0.269 nan 8.150 nan 0.000 0.443 57 N N 0.691 119.361 118.700 -0.049 0.000 2.104 57 N HA -0.143 4.596 4.740 -0.002 0.000 0.190 57 N C 1.143 176.614 175.510 -0.064 0.000 1.024 57 N CA 1.715 54.726 53.050 -0.064 0.000 0.853 57 N CB -0.499 37.930 38.487 -0.097 0.000 1.008 57 N HN 0.471 nan 8.380 nan 0.000 0.424 58 D N 0.366 120.714 120.400 -0.085 0.000 2.149 58 D HA 0.023 4.661 4.640 -0.002 0.000 0.201 58 D C 1.816 178.099 176.300 -0.028 0.000 0.972 58 D CA 0.931 54.888 54.000 -0.072 0.000 0.835 58 D CB -0.312 40.428 40.800 -0.100 0.000 0.966 58 D HN 0.227 nan 8.370 nan 0.000 0.476 59 A N 0.940 123.759 122.820 -0.000 0.000 1.898 59 A HA -0.178 4.141 4.320 -0.002 0.000 0.216 59 A C 2.185 179.771 177.584 0.003 0.000 1.181 59 A CA 1.478 53.525 52.037 0.016 0.000 0.620 59 A CB -0.450 18.578 19.000 0.045 0.000 0.819 59 A HN 0.113 nan 8.150 nan 0.000 0.442 60 R N -0.206 120.291 120.500 -0.004 0.000 2.070 60 R HA -0.155 4.184 4.340 -0.002 0.000 0.233 60 R C 2.249 178.539 176.300 -0.017 0.000 1.137 60 R CA 1.908 58.002 56.100 -0.011 0.000 0.945 60 R CB -0.329 29.963 30.300 -0.014 0.000 0.845 60 R HN 0.484 nan 8.270 nan 0.000 0.430 61 K N -0.199 120.186 120.400 -0.024 0.000 2.089 61 K HA -0.159 4.159 4.320 -0.002 0.000 0.210 61 K C 1.584 178.171 176.600 -0.022 0.000 1.048 61 K CA 1.755 58.026 56.287 -0.026 0.000 0.926 61 K CB -0.167 32.312 32.500 -0.036 0.000 0.714 61 K HN 0.323 nan 8.250 nan 0.000 0.448 62 A N -0.278 122.530 122.820 -0.019 0.000 2.235 62 A HA 0.188 4.507 4.320 -0.002 0.000 0.208 62 A C 1.037 178.614 177.584 -0.012 0.000 1.172 62 A CA 0.799 52.827 52.037 -0.015 0.000 0.786 62 A CB -0.316 18.675 19.000 -0.014 0.000 0.804 62 A HN 0.519 nan 8.150 nan 0.000 0.479 63 G N -0.374 108.418 108.800 -0.013 0.000 2.171 63 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.238 63 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.238 63 G C -0.085 174.807 174.900 -0.013 0.000 1.039 63 G CA 0.354 45.446 45.100 -0.014 0.000 0.759 63 G HN 0.694 nan 8.290 nan 0.000 0.501 64 E N 0.383 120.579 120.200 -0.007 0.000 2.390 64 E HA 0.562 4.911 4.350 -0.002 0.000 0.261 64 E C 0.863 177.449 176.600 -0.024 0.000 1.076 64 E CA 0.251 56.646 56.400 -0.007 0.000 0.905 64 E CB 0.406 30.115 29.700 0.016 0.000 0.984 64 E HN 0.106 nan 8.360 nan 0.000 0.427 65 T N 3.740 118.267 114.554 -0.045 0.000 2.907 65 T HA 0.041 4.390 4.350 -0.002 0.000 0.298 65 T C 0.796 175.452 174.700 -0.074 0.000 1.017 65 T CA -0.620 61.435 62.100 -0.074 0.000 1.118 65 T CB 0.638 69.434 68.868 -0.120 0.000 0.948 65 T HN 0.424 nan 8.240 nan 0.000 0.531 66 E N 2.174 122.331 120.200 -0.071 0.000 2.058 66 E HA -0.207 4.142 4.350 -0.002 0.000 0.194 66 E C 2.068 178.608 176.600 -0.100 0.000 0.997 66 E CA 1.303 57.665 56.400 -0.063 0.000 0.801 66 E CB -0.269 29.401 29.700 -0.050 0.000 0.746 66 E HN 0.807 nan 8.360 nan 0.000 0.450 67 Q N 0.781 120.472 119.800 -0.182 0.000 2.077 67 Q HA -0.203 4.135 4.340 -0.002 0.000 0.206 67 Q C 2.194 177.963 176.000 -0.385 0.000 0.989 67 Q CA 1.776 57.377 55.803 -0.337 0.000 0.853 67 Q CB -0.013 28.428 28.738 -0.495 0.000 0.907 67 Q HN 0.130 nan 8.270 nan 0.000 0.418 68 R N -0.246 120.062 120.500 -0.320 0.000 2.090 68 R HA 0.018 4.356 4.340 -0.002 0.000 0.228 68 R C 2.475 178.854 176.300 0.131 0.000 1.110 68 R CA 1.112 57.097 56.100 -0.192 0.000 0.973 68 R CB -0.129 30.017 30.300 -0.258 0.000 0.869 68 R HN 0.319 nan 8.270 nan 0.000 0.440 69 L N 1.172 122.431 121.223 0.060 0.000 2.046 69 L HA -0.248 4.091 4.340 -0.002 0.000 0.208 69 L C 2.764 179.701 176.870 0.111 0.000 1.077 69 L CA 1.577 56.476 54.840 0.099 0.000 0.747 69 L CB -0.511 41.577 42.059 0.048 0.000 0.896 69 L HN 0.365 nan 8.230 nan 0.000 0.432 70 Q N -0.325 119.518 119.800 0.072 0.000 2.245 70 Q HA -0.075 4.264 4.340 -0.002 0.000 0.201 70 Q C 1.984 178.071 176.000 0.145 0.000 0.955 70 Q CA 1.217 57.070 55.803 0.083 0.000 0.870 70 Q CB -0.136 28.626 28.738 0.040 0.000 0.945 70 Q HN 0.385 nan 8.270 nan 0.000 0.461 71 A N 0.940 123.885 122.820 0.208 0.000 2.132 71 A HA 0.048 4.367 4.320 -0.002 0.000 0.213 71 A C 1.959 179.826 177.584 0.472 0.000 1.154 71 A CA 0.197 52.452 52.037 0.363 0.000 0.753 71 A CB -0.296 19.017 19.000 0.522 0.000 0.826 71 A HN 0.355 nan 8.150 nan 0.000 0.469 72 L N 1.014 122.509 121.223 0.453 0.000 2.051 72 L HA -0.267 4.072 4.340 -0.002 0.000 0.214 72 L C 2.617 179.651 176.870 0.273 0.000 1.076 72 L CA 2.555 57.574 54.840 0.299 0.000 0.758 72 L CB -0.989 41.191 42.059 0.202 0.000 0.890 72 L HN 0.684 nan 8.230 nan 0.000 0.433 73 C N -2.127 117.300 119.300 0.213 0.000 2.437 73 C HA 0.102 4.561 4.460 -0.002 0.000 0.283 73 C C 1.653 176.713 174.990 0.117 0.000 1.424 73 C CA 0.163 59.279 59.018 0.163 0.000 1.782 73 C CB -2.034 25.772 27.740 0.111 0.000 1.833 73 C HN 0.476 nan 8.230 nan 0.000 0.532 74 V N -2.427 117.564 119.914 0.127 0.000 2.841 74 V HA 0.332 4.451 4.120 -0.002 0.000 0.363 74 V C 1.281 177.369 176.094 -0.009 0.000 1.330 74 V CA -0.547 61.757 62.300 0.007 0.000 1.207 74 V CB -1.504 30.341 31.823 0.037 0.000 1.318 74 V HN 0.761 nan 8.190 nan 0.000 0.603 75 W N 0.531 121.844 121.300 0.022 0.000 2.402 75 W HA -0.098 4.561 4.660 -0.002 0.000 0.286 75 W C 1.334 177.881 176.519 0.047 0.000 1.221 75 W CA 1.090 58.444 57.345 0.014 0.000 1.257 75 W CB -0.846 28.322 29.460 -0.487 0.000 1.120 75 W HN 0.396 nan 8.180 nan 0.000 0.551 76 Q N 1.137 120.375 119.800 -0.936 0.000 2.112 76 Q HA -0.169 4.169 4.340 -0.002 0.000 0.206 76 Q C 1.274 177.119 176.000 -0.258 0.000 0.987 76 Q CA 1.837 57.138 55.803 -0.837 0.000 0.858 76 Q CB -0.373 27.811 28.738 -0.923 0.000 0.905 76 Q HN 0.199 nan 8.270 nan 0.000 0.420 77 E N 0.641 120.738 120.200 -0.170 0.000 2.542 77 E HA 0.130 4.479 4.350 -0.002 0.000 0.224 77 E C -0.561 176.017 176.600 -0.037 0.000 1.110 77 E CA 0.055 56.405 56.400 -0.084 0.000 1.350 77 E CB 0.301 29.949 29.700 -0.087 0.000 1.302 77 E HN 0.318 nan 8.360 nan 0.000 0.435 78 T N -2.382 112.175 114.554 0.006 0.000 2.906 78 T HA 0.503 4.852 4.350 -0.002 0.000 0.295 78 T C -2.420 172.195 174.700 -0.142 0.000 1.061 78 T CA -1.677 60.359 62.100 -0.107 0.000 1.000 78 T CB 2.646 71.549 68.868 0.059 0.000 1.103 78 T HN -0.201 nan 8.240 nan 0.000 0.486 79 P HA 0.248 nan 4.420 nan 0.000 0.254 79 P C -0.242 176.917 177.300 -0.234 0.000 1.494 79 P CA -0.277 62.673 63.100 -0.250 0.000 0.961 79 P CB -0.304 31.252 31.700 -0.240 0.000 1.493 80 Y N -0.811 119.471 120.300 -0.029 0.000 2.500 80 Y HA 0.253 4.802 4.550 -0.002 0.000 0.270 80 Y C 0.819 176.398 175.900 -0.537 0.000 1.134 80 Y CA -0.265 57.619 58.100 -0.360 0.000 1.293 80 Y CB -0.349 37.727 38.460 -0.641 0.000 1.063 80 Y HN -0.156 nan 8.280 nan 0.000 0.534 81 F N -0.262 119.800 119.950 0.187 0.000 2.508 81 F HA 0.432 4.958 4.527 -0.002 0.000 0.325 81 F C 0.702 176.544 175.800 0.071 0.000 1.090 81 F CA -1.792 56.281 58.000 0.123 0.000 0.945 81 F CB 1.023 40.099 39.000 0.128 0.000 1.156 81 F HN -0.291 nan 8.300 nan 0.000 0.463 82 T N -0.672 113.999 114.554 0.196 0.000 2.813 82 T HA 0.202 4.551 4.350 -0.002 0.000 0.297 82 T C -2.024 172.715 174.700 0.065 0.000 1.036 82 T CA -1.527 60.632 62.100 0.098 0.000 1.044 82 T CB 1.146 70.047 68.868 0.054 0.000 0.993 82 T HN 0.308 nan 8.240 nan 0.000 0.535 83 P HA -0.060 nan 4.420 nan 0.000 0.218 83 P C 1.628 178.750 177.300 -0.297 0.000 1.148 83 P CA 0.888 63.955 63.100 -0.054 0.000 0.822 83 P CB 0.056 31.801 31.700 0.076 0.000 0.784 84 R N 0.247 120.638 120.500 -0.183 0.000 2.062 84 R HA -0.118 4.221 4.340 -0.002 0.000 0.231 84 R C 2.129 178.371 176.300 -0.097 0.000 1.136 84 R CA 1.512 57.449 56.100 -0.272 0.000 0.948 84 R CB -0.406 29.749 30.300 -0.242 0.000 0.845 84 R HN 0.133 nan 8.270 nan 0.000 0.430 85 E N -0.179 120.011 120.200 -0.016 0.000 2.085 85 E HA -0.221 4.128 4.350 -0.002 0.000 0.194 85 E C 2.201 178.686 176.600 -0.192 0.000 0.994 85 E CA 1.404 57.799 56.400 -0.009 0.000 0.801 85 E CB 0.001 29.761 29.700 0.101 0.000 0.743 85 E HN 0.305 nan 8.360 nan 0.000 0.453 86 R N 0.211 120.611 120.500 -0.165 0.000 2.081 86 R HA -0.098 4.241 4.340 -0.002 0.000 0.235 86 R C 2.388 178.573 176.300 -0.191 0.000 1.131 86 R CA 1.147 57.110 56.100 -0.229 0.000 0.960 86 R CB -0.315 30.044 30.300 0.098 0.000 0.856 86 R HN 0.118 nan 8.270 nan 0.000 0.436 87 A N 1.115 123.843 122.820 -0.154 0.000 1.972 87 A HA -0.078 4.241 4.320 -0.002 0.000 0.219 87 A C 2.315 179.937 177.584 0.063 0.000 1.169 87 A CA 1.617 53.627 52.037 -0.045 0.000 0.635 87 A CB -0.457 18.437 19.000 -0.178 0.000 0.810 87 A HN 0.403 nan 8.150 nan 0.000 0.446 88 A N -0.423 122.432 122.820 0.057 0.000 1.929 88 A HA 0.088 4.407 4.320 -0.002 0.000 0.216 88 A C 2.118 179.659 177.584 -0.073 0.000 1.176 88 A CA 1.251 53.287 52.037 -0.002 0.000 0.628 88 A CB -0.463 18.546 19.000 0.014 0.000 0.816 88 A HN 0.449 nan 8.150 nan 0.000 0.444 89 L N -0.816 120.201 121.223 -0.344 0.000 2.109 89 L HA -0.126 4.213 4.340 -0.002 0.000 0.207 89 L C 3.061 179.837 176.870 -0.156 0.000 1.086 89 L CA 0.855 55.344 54.840 -0.585 0.000 0.760 89 L CB -0.491 40.575 42.059 -1.654 0.000 0.910 89 L HN 0.425 nan 8.230 nan 0.000 0.437 90 A N -0.402 122.448 122.820 0.050 0.000 1.940 90 A HA -0.277 4.042 4.320 -0.002 0.000 0.219 90 A C 2.177 179.923 177.584 0.271 0.000 1.176 90 A CA 1.472 53.709 52.037 0.334 0.000 0.631 90 A CB -0.947 18.260 19.000 0.344 0.000 0.814 90 A HN 0.676 nan 8.150 nan 0.000 0.446 91 W N 0.915 122.219 121.300 0.007 0.000 2.379 91 W HA -0.162 4.497 4.660 -0.001 0.000 0.307 91 W C 2.047 178.549 176.519 -0.029 0.000 1.200 91 W CA 1.995 59.331 57.345 -0.016 0.000 1.297 91 W CB -0.509 28.917 29.460 -0.056 0.000 1.140 91 W HN 0.387 nan 8.180 nan 0.000 0.507 92 T N 1.205 115.813 114.554 0.089 0.000 2.624 92 T HA -0.292 4.057 4.350 -0.002 0.000 0.268 92 T C 1.484 176.157 174.700 -0.044 0.000 1.041 92 T CA 2.159 64.243 62.100 -0.026 0.000 1.159 92 T CB -0.614 68.234 68.868 -0.033 0.000 0.863 92 T HN 0.259 nan 8.240 nan 0.000 0.434 93 E N 0.837 121.060 120.200 0.039 0.000 2.051 93 E HA -0.144 4.205 4.350 -0.002 0.000 0.192 93 E C 2.637 179.226 176.600 -0.017 0.000 0.991 93 E CA 0.914 57.349 56.400 0.059 0.000 0.799 93 E CB -0.178 29.630 29.700 0.180 0.000 0.748 93 E HN 0.545 nan 8.360 nan 0.000 0.449 94 Q N 0.430 120.202 119.800 -0.046 0.000 2.084 94 Q HA -0.086 4.253 4.340 -0.002 0.000 0.202 94 Q C 2.491 178.372 176.000 -0.199 0.000 0.978 94 Q CA 0.876 56.612 55.803 -0.111 0.000 0.844 94 Q CB -0.241 28.427 28.738 -0.117 0.000 0.898 94 Q HN 0.349 nan 8.270 nan 0.000 0.426 95 L N 0.211 121.247 121.223 -0.312 0.000 2.156 95 L HA -0.085 4.253 4.340 -0.002 0.000 0.208 95 L C 2.466 179.216 176.870 -0.201 0.000 1.095 95 L CA 0.666 55.306 54.840 -0.333 0.000 0.770 95 L CB -0.573 41.181 42.059 -0.509 0.000 0.914 95 L HN 0.124 nan 8.230 nan 0.000 0.439 96 A N 0.285 123.016 122.820 -0.149 0.000 1.940 96 A HA -0.185 4.133 4.320 -0.002 0.000 0.219 96 A C 2.081 179.614 177.584 -0.085 0.000 1.176 96 A CA 1.422 53.400 52.037 -0.098 0.000 0.631 96 A CB -0.351 18.612 19.000 -0.062 0.000 0.814 96 A HN 0.379 nan 8.150 nan 0.000 0.446 97 R N -0.863 119.587 120.500 -0.084 0.000 2.515 97 R HA 0.232 4.571 4.340 -0.002 0.000 0.294 97 R C 1.132 177.385 176.300 -0.079 0.000 1.021 97 R CA -0.280 55.780 56.100 -0.068 0.000 1.081 97 R CB -0.160 30.110 30.300 -0.049 0.000 1.263 97 R HN 0.408 nan 8.270 nan 0.000 0.557 98 L N 1.445 122.607 121.223 -0.102 0.000 2.129 98 L HA -0.233 4.106 4.340 -0.002 0.000 0.212 98 L C 2.150 178.973 176.870 -0.078 0.000 1.087 98 L CA 2.080 56.858 54.840 -0.105 0.000 0.757 98 L CB -0.378 41.608 42.059 -0.122 0.000 0.896 98 L HN 0.192 nan 8.230 nan 0.000 0.434 99 S N -2.140 113.519 115.700 -0.069 0.000 2.547 99 S HA -0.127 4.342 4.470 -0.002 0.000 0.235 99 S C 1.611 176.182 174.600 -0.047 0.000 0.980 99 S CA 0.675 58.842 58.200 -0.056 0.000 0.941 99 S CB -0.330 62.838 63.200 -0.054 0.000 0.763 99 S HN 0.608 nan 8.310 nan 0.000 0.532 100 Q N 0.583 120.354 119.800 -0.048 0.000 2.247 100 Q HA 0.436 4.775 4.340 -0.002 0.000 0.211 100 Q C 0.803 176.781 176.000 -0.038 0.000 0.861 100 Q CA 0.535 56.314 55.803 -0.040 0.000 0.949 100 Q CB 1.183 29.899 28.738 -0.038 0.000 1.115 100 Q HN 0.709 nan 8.270 nan 0.000 0.507 101 G N 0.109 108.884 108.800 -0.042 0.000 2.356 101 G HA2 0.318 4.277 3.960 -0.002 0.000 0.288 101 G HA3 0.318 4.277 3.960 -0.002 0.000 0.288 101 G C -1.581 173.294 174.900 -0.043 0.000 1.302 101 G CA -0.453 44.625 45.100 -0.037 0.000 0.887 101 G HN 0.154 nan 8.290 nan 0.000 0.521 102 A N -0.722 122.076 122.820 -0.035 0.000 2.351 102 A HA 0.715 5.033 4.320 -0.002 0.000 0.257 102 A C 0.289 177.846 177.584 -0.044 0.000 1.087 102 A CA 0.312 52.329 52.037 -0.034 0.000 0.798 102 A CB 0.200 19.188 19.000 -0.019 0.000 1.033 102 A HN 2.067 nan 8.150 nan 0.000 0.488 103 L N 0.223 121.419 121.223 -0.046 0.000 2.325 103 L HA 0.728 5.067 4.340 -0.002 0.000 0.279 103 L C -2.530 174.326 176.870 -0.024 0.000 1.054 103 L CA -2.320 52.494 54.840 -0.043 0.000 0.804 103 L CB -0.819 41.193 42.059 -0.079 0.000 1.200 103 L HN 0.306 nan 8.230 nan 0.000 0.436 104 P HA 0.136 nan 4.420 nan 0.000 0.266 104 P C -0.026 177.252 177.300 -0.037 0.000 1.195 104 P CA 0.114 63.150 63.100 -0.107 0.000 0.768 104 P CB 0.308 31.969 31.700 -0.064 0.000 0.838 105 H N 0.397 119.508 119.070 0.068 0.000 2.428 105 H HA 0.012 4.566 4.556 -0.002 0.000 0.296 105 H C 1.894 177.275 175.328 0.088 0.000 1.062 105 H CA 1.381 57.475 56.048 0.077 0.000 1.350 105 H CB -1.256 28.539 29.762 0.055 0.000 1.403 105 H HN 0.491 nan 8.280 nan 0.000 0.533 106 G N 0.894 109.837 108.800 0.239 0.000 2.586 106 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.215 106 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.215 106 G C 1.485 176.477 174.900 0.155 0.000 1.128 106 G CA 0.704 45.917 45.100 0.188 0.000 0.774 106 G HN 0.402 nan 8.290 nan 0.000 0.543 107 L N -0.086 121.246 121.223 0.182 0.000 2.072 107 L HA 0.209 4.547 4.340 -0.002 0.000 0.205 107 L C 2.453 179.443 176.870 0.200 0.000 1.079 107 L CA 1.251 56.230 54.840 0.231 0.000 0.752 107 L CB -0.396 41.855 42.059 0.320 0.000 0.906 107 L HN 0.201 nan 8.230 nan 0.000 0.436 108 L N -0.799 120.535 121.223 0.185 0.000 2.109 108 L HA -0.129 4.210 4.340 -0.002 0.000 0.207 108 L C 1.979 178.838 176.870 -0.018 0.000 1.086 108 L CA 1.637 56.467 54.840 -0.017 0.000 0.760 108 L CB -0.797 41.297 42.059 0.059 0.000 0.910 108 L HN 0.253 nan 8.230 nan 0.000 0.437 109 D N -0.103 120.327 120.400 0.051 0.000 2.149 109 D HA -0.204 4.435 4.640 -0.002 0.000 0.198 109 D C 2.009 178.337 176.300 0.046 0.000 0.990 109 D CA 1.445 55.471 54.000 0.043 0.000 0.839 109 D CB 0.071 40.909 40.800 0.063 0.000 0.948 109 D HN 0.556 nan 8.370 nan 0.000 0.460 110 E N 0.083 120.330 120.200 0.078 0.000 2.028 110 E HA -0.151 4.198 4.350 -0.002 0.000 0.191 110 E C 2.123 178.820 176.600 0.162 0.000 0.988 110 E CA 0.685 57.156 56.400 0.118 0.000 0.799 110 E CB -0.066 29.721 29.700 0.145 0.000 0.755 110 E HN 0.220 nan 8.360 nan 0.000 0.447 111 L N -0.078 121.201 121.223 0.095 0.000 2.275 111 L HA 0.046 4.385 4.340 -0.002 0.000 0.215 111 L C 2.014 178.972 176.870 0.147 0.000 1.119 111 L CA 1.383 56.309 54.840 0.143 0.000 0.790 111 L CB -0.967 41.032 42.059 -0.101 0.000 0.919 111 L HN -0.145 nan 8.230 nan 0.000 0.443 112 R N 0.713 121.228 120.500 0.026 0.000 2.159 112 R HA -0.135 4.204 4.340 -0.002 0.000 0.237 112 R C 2.167 178.456 176.300 -0.019 0.000 1.131 112 R CA 1.411 57.516 56.100 0.008 0.000 0.982 112 R CB -0.354 29.938 30.300 -0.014 0.000 0.868 112 R HN 0.605 nan 8.270 nan 0.000 0.453 113 E N -1.604 118.560 120.200 -0.059 0.000 2.347 113 E HA -0.126 4.223 4.350 -0.002 0.000 0.196 113 E C 1.045 177.367 176.600 -0.463 0.000 1.008 113 E CA 0.732 56.985 56.400 -0.245 0.000 0.852 113 E CB 0.168 29.689 29.700 -0.298 0.000 0.783 113 E HN 0.541 nan 8.360 nan 0.000 0.505 114 H N -2.087 116.923 119.070 -0.100 0.000 2.788 114 H HA 0.166 4.721 4.556 -0.002 0.000 0.262 114 H C -0.037 174.966 175.328 -0.541 0.000 0.968 114 H CA 0.323 56.175 56.048 -0.327 0.000 1.218 114 H CB 0.720 30.237 29.762 -0.409 0.000 1.443 114 H HN -0.023 nan 8.280 nan 0.000 0.478 115 F N 1.934 121.896 119.950 0.020 0.000 2.561 115 F HA 0.210 4.736 4.527 -0.002 0.000 0.321 115 F C 0.146 175.917 175.800 -0.048 0.000 1.065 115 F CA -1.411 56.574 58.000 -0.024 0.000 0.934 115 F CB 1.397 40.361 39.000 -0.060 0.000 1.215 115 F HN -0.015 nan 8.300 nan 0.000 0.471 116 D N -0.610 119.873 120.400 0.138 0.000 2.411 116 D HA 0.123 4.762 4.640 -0.002 0.000 0.251 116 D C 0.287 176.622 176.300 0.057 0.000 1.201 116 D CA -0.309 53.731 54.000 0.067 0.000 0.996 116 D CB 0.550 41.374 40.800 0.040 0.000 1.101 116 D HN 0.383 nan 8.370 nan 0.000 0.504 117 D N -1.093 119.320 120.400 0.022 0.000 2.144 117 D HA -0.156 4.482 4.640 -0.002 0.000 0.199 117 D C 1.649 177.949 176.300 0.001 0.000 0.984 117 D CA 1.232 55.232 54.000 0.002 0.000 0.834 117 D CB -0.118 40.682 40.800 0.001 0.000 0.955 117 D HN 0.581 nan 8.370 nan 0.000 0.465 118 K N 0.758 121.167 120.400 0.015 0.000 2.097 118 K HA -0.131 4.187 4.320 -0.002 0.000 0.205 118 K C 1.705 178.312 176.600 0.011 0.000 1.050 118 K CA 1.100 57.396 56.287 0.015 0.000 0.938 118 K CB 0.131 32.644 32.500 0.022 0.000 0.718 118 K HN 0.072 nan 8.250 nan 0.000 0.442 119 E N 0.357 120.576 120.200 0.031 0.000 2.072 119 E HA -0.145 4.204 4.350 -0.002 0.000 0.190 119 E C 1.935 178.444 176.600 -0.151 0.000 0.982 119 E CA 0.906 57.318 56.400 0.020 0.000 0.803 119 E CB 0.031 29.863 29.700 0.220 0.000 0.755 119 E HN 0.232 nan 8.360 nan 0.000 0.453 120 I N 1.427 121.897 120.570 -0.167 0.000 2.127 120 I HA -0.264 3.905 4.170 -0.002 0.000 0.241 120 I C 2.497 178.529 176.117 -0.141 0.000 1.075 120 I CA 1.405 62.533 61.300 -0.287 0.000 1.334 120 I CB -1.662 36.190 38.000 -0.247 0.000 1.040 120 I HN 0.034 nan 8.210 nan 0.000 0.405 121 A N 0.608 123.395 122.820 -0.055 0.000 1.892 121 A HA -0.237 4.082 4.320 -0.002 0.000 0.218 121 A C 2.244 179.834 177.584 0.010 0.000 1.188 121 A CA 1.953 53.991 52.037 0.003 0.000 0.631 121 A CB -0.748 18.258 19.000 0.011 0.000 0.822 121 A HN 0.572 nan 8.150 nan 0.000 0.447 122 E N -0.725 119.468 120.200 -0.011 0.000 2.072 122 E HA -0.171 4.177 4.350 -0.002 0.000 0.191 122 E C 1.955 178.555 176.600 -0.001 0.000 0.985 122 E CA 1.107 57.510 56.400 0.004 0.000 0.801 122 E CB -0.341 29.362 29.700 0.005 0.000 0.750 122 E HN 0.495 nan 8.360 nan 0.000 0.452 123 L N 1.382 122.559 121.223 -0.076 0.000 2.042 123 L HA -0.178 4.160 4.340 -0.002 0.000 0.210 123 L C 2.148 179.064 176.870 0.077 0.000 1.076 123 L CA 1.994 56.790 54.840 -0.072 0.000 0.749 123 L CB -0.708 41.164 42.059 -0.311 0.000 0.893 123 L HN 0.030 nan 8.230 nan 0.000 0.432 124 T N -0.431 114.200 114.554 0.128 0.000 2.857 124 T HA -0.133 4.216 4.350 -0.002 0.000 0.266 124 T C 1.779 176.536 174.700 0.095 0.000 1.048 124 T CA 1.342 63.562 62.100 0.200 0.000 1.139 124 T CB -0.345 68.684 68.868 0.269 0.000 0.874 124 T HN 0.312 nan 8.240 nan 0.000 0.455 125 L N 1.739 123.008 121.223 0.076 0.000 2.017 125 L HA 0.070 4.409 4.340 -0.002 0.000 0.208 125 L C 2.636 179.562 176.870 0.092 0.000 1.073 125 L CA 1.907 56.788 54.840 0.069 0.000 0.745 125 L CB -1.120 40.980 42.059 0.068 0.000 0.894 125 L HN 0.214 nan 8.230 nan 0.000 0.432 126 A N -0.858 122.038 122.820 0.126 0.000 1.873 126 A HA -0.218 4.101 4.320 -0.002 0.000 0.218 126 A C 2.278 179.895 177.584 0.055 0.000 1.193 126 A CA 2.489 54.657 52.037 0.217 0.000 0.629 126 A CB -1.339 17.802 19.000 0.235 0.000 0.826 126 A HN 0.330 nan 8.150 nan 0.000 0.447 127 V N -0.047 119.878 119.914 0.019 0.000 2.287 127 V HA -0.263 3.856 4.120 -0.002 0.000 0.248 127 V C 2.814 178.847 176.094 -0.102 0.000 1.053 127 V CA 2.495 64.757 62.300 -0.065 0.000 1.027 127 V CB -0.903 30.892 31.823 -0.047 0.000 0.646 127 V HN 0.588 nan 8.190 nan 0.000 0.447 128 S N -0.064 115.603 115.700 -0.055 0.000 2.368 128 S HA -0.103 4.365 4.470 -0.002 0.000 0.224 128 S C 2.197 176.752 174.600 -0.075 0.000 1.029 128 S CA 1.278 59.439 58.200 -0.064 0.000 0.988 128 S CB -0.456 62.723 63.200 -0.036 0.000 0.838 128 S HN 0.651 nan 8.310 nan 0.000 0.462 129 A N 1.496 124.292 122.820 -0.040 0.000 1.858 129 A HA -0.065 4.254 4.320 -0.002 0.000 0.216 129 A C 2.118 179.690 177.584 -0.021 0.000 1.190 129 A CA 1.420 53.454 52.037 -0.004 0.000 0.617 129 A CB -0.753 18.369 19.000 0.203 0.000 0.827 129 A HN 0.416 nan 8.150 nan 0.000 0.443 130 I N 0.728 121.127 120.570 -0.285 0.000 2.286 130 I HA -0.206 3.963 4.170 -0.002 0.000 0.248 130 I C 1.893 177.942 176.117 -0.113 0.000 1.115 130 I CA 1.337 62.415 61.300 -0.370 0.000 1.392 130 I CB -0.624 36.714 38.000 -1.103 0.000 1.065 130 I HN 0.291 nan 8.210 nan 0.000 0.418 131 N N 0.822 119.442 118.700 -0.134 0.000 2.149 131 N HA -0.193 4.546 4.740 -0.002 0.000 0.188 131 N C 1.855 177.332 175.510 -0.055 0.000 1.019 131 N CA 1.662 54.662 53.050 -0.084 0.000 0.857 131 N CB -0.208 38.218 38.487 -0.101 0.000 0.997 131 N HN 0.521 nan 8.380 nan 0.000 0.426 132 A N 0.476 123.252 122.820 -0.073 0.000 1.855 132 A HA -0.127 4.192 4.320 -0.002 0.000 0.215 132 A C 2.083 179.682 177.584 0.026 0.000 1.191 132 A CA 1.106 53.088 52.037 -0.091 0.000 0.613 132 A CB -1.239 17.651 19.000 -0.184 0.000 0.829 132 A HN 0.411 nan 8.150 nan 0.000 0.442 133 W N 0.465 121.835 121.300 0.117 0.000 2.338 133 W HA -0.197 4.462 4.660 -0.002 0.000 0.304 133 W C 2.193 178.819 176.519 0.178 0.000 1.212 133 W CA 1.054 58.517 57.345 0.198 0.000 1.264 133 W CB -0.337 29.247 29.460 0.207 0.000 1.142 133 W HN 0.335 nan 8.180 nan 0.000 0.512 134 N N 0.191 119.067 118.700 0.294 0.000 2.104 134 N HA -0.139 4.599 4.740 -0.002 0.000 0.190 134 N C 1.552 177.117 175.510 0.093 0.000 1.024 134 N CA 1.451 54.608 53.050 0.178 0.000 0.853 134 N CB -0.648 37.889 38.487 0.082 0.000 1.008 134 N HN 0.216 nan 8.380 nan 0.000 0.424 135 R N -0.561 119.940 120.500 0.002 0.000 2.092 135 R HA 0.008 4.347 4.340 -0.002 0.000 0.231 135 R C 1.943 178.107 176.300 -0.227 0.000 1.119 135 R CA 0.943 56.958 56.100 -0.141 0.000 0.970 135 R CB -0.322 29.833 30.300 -0.242 0.000 0.864 135 R HN 0.181 nan 8.270 nan 0.000 0.440 136 F N -0.128 119.698 119.950 -0.206 0.000 2.113 136 F HA -0.050 4.476 4.527 -0.001 0.000 0.297 136 F C 2.581 178.306 175.800 -0.126 0.000 1.103 136 F CA 1.587 59.367 58.000 -0.368 0.000 1.248 136 F CB -0.945 37.628 39.000 -0.712 0.000 0.999 136 F HN 0.121 nan 8.300 nan 0.000 0.475 137 G N -0.049 108.900 108.800 0.247 0.000 2.491 137 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.218 137 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.218 137 G C 1.767 176.745 174.900 0.130 0.000 1.180 137 G CA 1.526 46.763 45.100 0.229 0.000 0.774 137 G HN 0.253 nan 8.290 nan 0.000 0.562 138 V N 1.581 121.548 119.914 0.088 0.000 2.323 138 V HA 0.121 4.240 4.120 -0.002 0.000 0.244 138 V C 2.399 178.498 176.094 0.007 0.000 1.041 138 V CA 0.862 63.190 62.300 0.047 0.000 1.025 138 V CB -1.253 30.585 31.823 0.026 0.000 0.656 138 V HN 0.488 nan 8.190 nan 0.000 0.451 144 P HA 0.000 nan 4.420 nan 0.000 0.216 144 P CA 0.000 63.225 63.100 0.208 0.000 0.800 144 P CB 0.000 31.746 31.700 0.076 0.000 0.726