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 3hjg_1_A DATA FIRST_RESID 2 DATA SEQUENCE KTLNIYLMRH GKVDAAPGLH GQTDLKVKEA EQQQIAMAWK TKGYDVAGII DATA SEQUENCE SSPLSRCHDL AQILAEQQLL PMTTEDDLQE MDFGDFDGMP FDLLTEHWKK DATA SEQUENCE LDAFWQSPAH HSLPNAESLS TFSQRVSRAW SQIINDINDN LLIVTHGGVI DATA SEQUENCE RIILAHVLGV DWRNPQWYST LAIGNASVTH ITITIDDQIY ASVRSIGVPL DATA SEQUENCE VE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.621 176.600 0.035 0.000 0.988 2 K CA 0.000 56.303 56.287 0.027 0.000 0.838 2 K CB 0.000 32.514 32.500 0.024 0.000 1.064 3 T N 2.467 117.046 114.554 0.042 0.000 2.876 3 T HA 0.786 5.136 4.350 -0.000 0.000 0.289 3 T C -1.313 173.418 174.700 0.052 0.000 1.014 3 T CA -0.691 61.440 62.100 0.051 0.000 0.986 3 T CB 0.481 69.386 68.868 0.061 0.000 1.021 3 T HN 0.376 nan 8.240 nan 0.000 0.458 4 L N 3.806 125.056 121.223 0.046 0.000 2.341 4 L HA 0.644 4.984 4.340 -0.000 0.000 0.267 4 L C -0.138 176.749 176.870 0.029 0.000 1.009 4 L CA -1.340 53.524 54.840 0.039 0.000 0.819 4 L CB 1.869 43.940 42.059 0.019 0.000 1.323 4 L HN 0.520 nan 8.230 nan 0.000 0.425 5 N N 2.431 121.133 118.700 0.004 0.000 2.424 5 N HA 0.550 5.290 4.740 -0.000 0.000 0.271 5 N C -0.940 174.410 175.510 -0.267 0.000 0.985 5 N CA -0.205 52.753 53.050 -0.152 0.000 0.921 5 N CB 2.155 40.535 38.487 -0.179 0.000 1.149 5 N HN 0.446 nan 8.380 nan 0.000 0.492 6 I N 2.815 123.192 120.570 -0.320 0.000 2.362 6 I HA 0.272 4.442 4.170 -0.000 0.000 0.289 6 I C -0.809 175.097 176.117 -0.352 0.000 0.994 6 I CA -0.706 60.495 61.300 -0.165 0.000 1.158 6 I CB 0.753 38.815 38.000 0.103 0.000 1.315 6 I HN 0.326 nan 8.210 nan 0.000 0.451 7 Y N 6.584 126.925 120.300 0.068 0.000 2.356 7 Y HA 0.483 5.033 4.550 -0.000 0.000 0.334 7 Y C -0.329 175.599 175.900 0.046 0.000 0.958 7 Y CA -0.768 57.364 58.100 0.053 0.000 1.196 7 Y CB 1.044 39.570 38.460 0.110 0.000 1.137 7 Y HN 0.316 nan 8.280 nan 0.000 0.485 8 L N 5.412 126.729 121.223 0.157 0.000 2.260 8 L HA 0.489 4.829 4.340 -0.000 0.000 0.289 8 L C -0.132 176.765 176.870 0.046 0.000 1.057 8 L CA -0.359 54.530 54.840 0.081 0.000 0.811 8 L CB 0.848 42.933 42.059 0.044 0.000 1.184 8 L HN 0.641 nan 8.230 nan 0.000 0.429 9 M N 4.181 123.770 119.600 -0.018 0.000 2.311 9 M HA 0.463 4.943 4.480 -0.000 0.000 0.325 9 M C -0.470 175.773 176.300 -0.094 0.000 1.061 9 M CA -0.478 54.781 55.300 -0.068 0.000 0.957 9 M CB 1.839 34.343 32.600 -0.160 0.000 1.646 9 M HN 0.545 nan 8.290 nan 0.000 0.434 10 R N 1.679 122.113 120.500 -0.111 0.000 2.490 10 R HA 0.224 4.564 4.340 -0.000 0.000 0.278 10 R C 0.615 176.770 176.300 -0.241 0.000 1.069 10 R CA 0.002 55.974 56.100 -0.213 0.000 1.080 10 R CB 0.596 30.757 30.300 -0.232 0.000 1.030 10 R HN 0.970 nan 8.270 nan 0.000 0.491 11 H N 1.134 120.168 119.070 -0.060 0.000 2.423 11 H HA 0.222 4.778 4.556 -0.000 0.000 0.297 11 H C 0.724 176.027 175.328 -0.042 0.000 1.075 11 H CA 0.443 56.448 56.048 -0.072 0.000 1.342 11 H CB 0.078 29.798 29.762 -0.070 0.000 1.395 11 H HN 0.827 nan 8.280 nan 0.000 0.530 12 G N -0.299 108.515 108.800 0.024 0.000 2.539 12 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.686 12 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.686 12 G C -1.237 173.771 174.900 0.180 0.000 1.258 12 G CA -0.714 44.435 45.100 0.082 0.000 0.846 12 G HN 0.305 nan 8.290 nan 0.000 0.647 13 K N 0.422 120.875 120.400 0.088 0.000 2.451 13 K HA 0.260 4.580 4.320 -0.000 0.000 0.280 13 K C 1.725 178.347 176.600 0.038 0.000 1.020 13 K CA 0.453 56.783 56.287 0.072 0.000 1.008 13 K CB 1.036 33.561 32.500 0.043 0.000 0.917 13 K HN 1.129 nan 8.250 nan 0.000 0.478 14 V N -0.253 119.650 119.914 -0.018 0.000 3.636 14 V HA -0.021 4.099 4.120 -0.000 0.000 0.279 14 V C 0.356 176.382 176.094 -0.112 0.000 1.263 14 V CA 0.094 62.327 62.300 -0.112 0.000 1.182 14 V CB -1.097 30.544 31.823 -0.304 0.000 0.955 14 V HN 0.839 nan 8.190 nan 0.000 0.443 15 D N 0.813 121.178 120.400 -0.058 0.000 2.735 15 D HA -0.084 4.556 4.640 -0.000 0.000 0.235 15 D C -0.060 176.211 176.300 -0.048 0.000 1.175 15 D CA 1.162 55.139 54.000 -0.039 0.000 0.683 15 D CB -1.121 39.662 40.800 -0.029 0.000 1.008 15 D HN 1.186 nan 8.370 nan 0.000 0.416 16 A N -0.435 122.356 122.820 -0.049 0.000 2.601 16 A HA 0.804 5.124 4.320 -0.000 0.000 0.291 16 A C -0.500 177.097 177.584 0.022 0.000 1.075 16 A CA -0.204 51.811 52.037 -0.036 0.000 0.671 16 A CB 0.899 19.834 19.000 -0.108 0.000 1.277 16 A HN 0.924 nan 8.150 nan 0.000 0.417 17 A N 1.309 124.160 122.820 0.051 0.000 2.477 17 A HA 0.613 4.933 4.320 -0.000 0.000 0.246 17 A C -2.395 175.283 177.584 0.158 0.000 1.078 17 A CA -0.954 51.133 52.037 0.084 0.000 0.770 17 A CB -0.787 18.250 19.000 0.061 0.000 1.011 17 A HN 0.472 nan 8.150 nan 0.000 0.494 18 P HA 0.333 nan 4.420 nan 0.000 0.263 18 P C 0.578 177.781 177.300 -0.163 0.000 1.195 18 P CA 0.986 64.193 63.100 0.177 0.000 0.762 18 P CB 0.837 32.694 31.700 0.261 0.000 0.799 19 G N 2.017 110.350 108.800 -0.779 0.000 2.677 19 G HA2 0.383 4.343 3.960 -0.000 0.000 0.283 19 G HA3 0.383 4.343 3.960 -0.000 0.000 0.283 19 G C -1.465 172.489 174.900 -1.577 0.000 1.221 19 G CA -0.776 43.427 45.100 -1.494 0.000 0.851 19 G HN 0.343 nan 8.290 nan 0.000 0.504 20 L N 2.035 122.601 121.223 -1.096 0.000 2.397 20 L HA 0.313 4.653 4.340 -0.000 0.000 0.263 20 L C -0.368 176.183 176.870 -0.531 0.000 1.136 20 L CA -0.474 53.797 54.840 -0.947 0.000 1.019 20 L CB -0.104 41.294 42.059 -1.102 0.000 1.352 20 L HN 0.468 nan 8.230 nan 0.000 0.420 21 H N 1.480 120.431 119.070 -0.199 0.000 3.216 21 H HA 0.165 4.721 4.556 -0.000 0.000 0.263 21 H C 0.993 176.365 175.328 0.074 0.000 1.601 21 H CA -0.230 55.788 56.048 -0.049 0.000 1.509 21 H CB 0.516 30.276 29.762 -0.003 0.000 1.759 21 H HN 0.691 nan 8.280 nan 0.000 0.533 22 G N 0.846 109.781 108.800 0.226 0.000 3.199 22 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.184 22 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.184 22 G C 0.865 175.766 174.900 0.002 0.000 1.974 22 G CA -0.308 44.946 45.100 0.255 0.000 0.885 22 G HN 0.492 nan 8.290 nan 0.000 0.575 23 Q N 0.655 120.445 119.800 -0.017 0.000 2.282 23 Q HA 0.106 4.446 4.340 -0.000 0.000 0.206 23 Q C 0.290 176.275 176.000 -0.025 0.000 0.878 23 Q CA 0.014 55.783 55.803 -0.055 0.000 0.944 23 Q CB 0.505 29.197 28.738 -0.077 0.000 1.100 23 Q HN 0.514 nan 8.270 nan 0.000 0.509 24 T N -0.632 113.920 114.554 -0.003 0.000 2.916 24 T HA 0.057 4.407 4.350 -0.000 0.000 0.303 24 T C -0.094 174.597 174.700 -0.014 0.000 1.025 24 T CA -0.518 61.577 62.100 -0.008 0.000 1.142 24 T CB 1.018 69.886 68.868 0.001 0.000 0.947 24 T HN -0.051 nan 8.240 nan 0.000 0.544 25 D N 2.535 122.923 120.400 -0.021 0.000 2.498 25 D HA 0.242 4.882 4.640 -0.000 0.000 0.229 25 D C -0.459 175.819 176.300 -0.038 0.000 1.188 25 D CA -0.353 53.631 54.000 -0.026 0.000 1.028 25 D CB -0.482 40.303 40.800 -0.024 0.000 1.087 25 D HN 0.399 nan 8.370 nan 0.000 0.510 26 L N 3.072 124.262 121.223 -0.055 0.000 2.367 26 L HA 0.269 4.608 4.340 -0.000 0.000 0.275 26 L C 0.449 177.265 176.870 -0.091 0.000 1.129 26 L CA -0.080 54.709 54.840 -0.084 0.000 0.839 26 L CB 0.801 42.776 42.059 -0.139 0.000 1.133 26 L HN 0.124 nan 8.230 nan 0.000 0.453 27 K N 2.806 123.164 120.400 -0.071 0.000 2.159 27 K HA 0.573 4.893 4.320 -0.000 0.000 0.266 27 K C -0.705 175.863 176.600 -0.055 0.000 0.975 27 K CA -0.637 55.618 56.287 -0.054 0.000 0.865 27 K CB 1.419 33.899 32.500 -0.034 0.000 1.087 27 K HN 0.341 nan 8.250 nan 0.000 0.446 28 V N 0.578 120.466 119.914 -0.043 0.000 3.109 28 V HA 0.539 4.659 4.120 -0.000 0.000 0.317 28 V C -0.448 175.637 176.094 -0.015 0.000 1.074 28 V CA -0.708 61.577 62.300 -0.025 0.000 1.033 28 V CB 0.931 32.752 31.823 -0.004 0.000 1.111 28 V HN 0.782 nan 8.190 nan 0.000 0.458 29 K N 0.993 121.388 120.400 -0.008 0.000 2.276 29 K HA 0.190 4.510 4.320 -0.000 0.000 0.259 29 K C 0.780 177.378 176.600 -0.003 0.000 1.001 29 K CA 0.196 56.480 56.287 -0.005 0.000 0.927 29 K CB 0.714 33.214 32.500 -0.001 0.000 0.969 29 K HN 0.834 nan 8.250 nan 0.000 0.490 30 E N 1.749 121.948 120.200 -0.002 0.000 2.046 30 E HA -0.146 4.204 4.350 -0.000 0.000 0.190 30 E C 1.782 178.382 176.600 -0.000 0.000 0.982 30 E CA 1.772 58.171 56.400 -0.002 0.000 0.800 30 E CB -0.219 29.480 29.700 -0.001 0.000 0.756 30 E HN 0.677 nan 8.360 nan 0.000 0.449 31 A N 0.395 123.216 122.820 0.002 0.000 2.015 31 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 31 A C 2.104 179.693 177.584 0.007 0.000 1.163 31 A CA 1.691 53.731 52.037 0.005 0.000 0.646 31 A CB -0.640 18.364 19.000 0.006 0.000 0.806 31 A HN 0.346 nan 8.150 nan 0.000 0.448 32 E N 0.150 120.354 120.200 0.006 0.000 2.072 32 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 32 E C 2.048 178.652 176.600 0.007 0.000 0.985 32 E CA 1.619 58.024 56.400 0.009 0.000 0.801 32 E CB -0.257 29.449 29.700 0.010 0.000 0.750 32 E HN 0.580 nan 8.360 nan 0.000 0.452 33 Q N -0.239 119.561 119.800 0.000 0.000 2.167 33 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 33 Q C 2.140 178.136 176.000 -0.006 0.000 0.970 33 Q CA 1.236 57.033 55.803 -0.009 0.000 0.855 33 Q CB -0.156 28.571 28.738 -0.019 0.000 0.911 33 Q HN 0.308 nan 8.270 nan 0.000 0.438 34 Q N 0.935 120.736 119.800 0.002 0.000 2.079 34 Q HA -0.119 4.221 4.340 -0.000 0.000 0.200 34 Q C 1.996 178.008 176.000 0.020 0.000 0.974 34 Q CA 1.342 57.151 55.803 0.009 0.000 0.840 34 Q CB -0.068 28.675 28.738 0.009 0.000 0.898 34 Q HN 0.395 nan 8.270 nan 0.000 0.430 35 Q N -0.358 119.454 119.800 0.020 0.000 2.045 35 Q HA -0.187 4.152 4.340 -0.000 0.000 0.206 35 Q C 2.042 178.066 176.000 0.041 0.000 0.991 35 Q CA 1.713 57.533 55.803 0.028 0.000 0.851 35 Q CB -0.268 28.484 28.738 0.024 0.000 0.911 35 Q HN 0.424 nan 8.270 nan 0.000 0.418 36 I N 0.320 120.909 120.570 0.032 0.000 2.226 36 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 36 I C 2.406 178.565 176.117 0.070 0.000 1.100 36 I CA 0.970 62.294 61.300 0.039 0.000 1.374 36 I CB -0.429 37.571 38.000 0.001 0.000 1.057 36 I HN 0.171 nan 8.210 nan 0.000 0.413 37 A N 0.370 123.216 122.820 0.043 0.000 1.898 37 A HA -0.227 4.093 4.320 -0.000 0.000 0.216 37 A C 2.280 179.943 177.584 0.132 0.000 1.181 37 A CA 1.755 53.833 52.037 0.068 0.000 0.620 37 A CB -0.537 18.475 19.000 0.019 0.000 0.819 37 A HN 0.374 nan 8.150 nan 0.000 0.442 38 M N 0.149 119.803 119.600 0.090 0.000 2.175 38 M HA 0.059 4.539 4.480 -0.000 0.000 0.264 38 M C 2.097 178.456 176.300 0.098 0.000 1.063 38 M CA 1.469 56.818 55.300 0.082 0.000 1.119 38 M CB -0.627 32.004 32.600 0.052 0.000 1.377 38 M HN 0.368 nan 8.290 nan 0.000 0.415 39 A N -0.128 122.759 122.820 0.112 0.000 1.858 39 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 39 A C 2.231 179.924 177.584 0.181 0.000 1.190 39 A CA 1.721 53.832 52.037 0.122 0.000 0.617 39 A CB -1.729 17.341 19.000 0.116 0.000 0.827 39 A HN 0.858 nan 8.150 nan 0.000 0.443 40 W N 0.996 122.311 121.300 0.025 0.000 2.363 40 W HA -0.154 4.506 4.660 -0.000 0.000 0.296 40 W C 1.958 178.537 176.519 0.099 0.000 1.212 40 W CA 2.150 59.518 57.345 0.039 0.000 1.260 40 W CB -0.216 29.197 29.460 -0.078 0.000 1.131 40 W HN 0.371 nan 8.180 nan 0.000 0.530 41 K N -0.001 120.506 120.400 0.178 0.000 2.031 41 K HA -0.153 4.167 4.320 -0.000 0.000 0.205 41 K C 2.151 178.736 176.600 -0.025 0.000 1.049 41 K CA 2.296 58.619 56.287 0.060 0.000 0.939 41 K CB -0.460 32.112 32.500 0.120 0.000 0.717 41 K HN 0.152 nan 8.250 nan 0.000 0.438 42 T N -1.612 112.946 114.554 0.006 0.000 3.055 42 T HA 0.003 4.353 4.350 -0.000 0.000 0.265 42 T C 1.670 176.336 174.700 -0.057 0.000 1.111 42 T CA 0.737 62.825 62.100 -0.020 0.000 1.118 42 T CB 0.111 68.981 68.868 0.003 0.000 0.909 42 T HN -0.002 nan 8.240 nan 0.000 0.501 43 K N 1.475 121.836 120.400 -0.065 0.000 2.366 43 K HA 0.297 4.616 4.320 -0.000 0.000 0.198 43 K C 1.212 177.622 176.600 -0.318 0.000 1.044 43 K CA 0.617 56.820 56.287 -0.140 0.000 0.973 43 K CB -0.647 31.835 32.500 -0.031 0.000 0.767 43 K HN 0.537 nan 8.250 nan 0.000 0.475 44 G N 0.681 109.306 108.800 -0.292 0.000 2.368 44 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.290 44 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.290 44 G C -0.792 173.808 174.900 -0.499 0.000 1.098 44 G CA -0.139 44.770 45.100 -0.319 0.000 1.073 44 G HN 0.241 nan 8.290 nan 0.000 0.511 45 Y N 0.025 119.896 120.300 -0.716 0.000 2.316 45 Y HA 0.430 4.980 4.550 -0.000 0.000 0.331 45 Y C 0.759 176.331 175.900 -0.547 0.000 1.083 45 Y CA -0.230 57.321 58.100 -0.916 0.000 1.206 45 Y CB 1.402 38.660 38.460 -2.002 0.000 1.195 45 Y HN 0.302 nan 8.280 nan 0.000 0.497 46 D N 2.901 123.196 120.400 -0.175 0.000 2.373 46 D HA 0.503 5.143 4.640 -0.000 0.000 0.227 46 D C -1.482 174.900 176.300 0.135 0.000 1.091 46 D CA -0.030 53.968 54.000 -0.004 0.000 0.840 46 D CB 0.745 41.553 40.800 0.014 0.000 1.060 46 D HN 0.234 nan 8.370 nan 0.000 0.502 47 V N 2.803 122.827 119.914 0.184 0.000 2.888 47 V HA 0.655 4.775 4.120 -0.000 0.000 0.309 47 V C 0.202 176.401 176.094 0.174 0.000 1.114 47 V CA -0.595 61.857 62.300 0.253 0.000 0.940 47 V CB 1.999 34.063 31.823 0.401 0.000 1.021 47 V HN 0.683 nan 8.190 nan 0.000 0.426 48 A N 3.010 125.915 122.820 0.140 0.000 2.503 48 A HA 0.820 5.140 4.320 -0.000 0.000 0.263 48 A C 0.542 178.171 177.584 0.076 0.000 1.258 48 A CA 0.441 52.535 52.037 0.095 0.000 0.936 48 A CB 0.094 19.139 19.000 0.075 0.000 1.070 48 A HN 1.461 nan 8.150 nan 0.000 0.522 49 G N -0.377 108.474 108.800 0.085 0.000 2.498 49 G HA2 0.477 4.437 3.960 -0.000 0.000 0.301 49 G HA3 0.477 4.437 3.960 -0.000 0.000 0.301 49 G C -1.379 173.549 174.900 0.046 0.000 1.577 49 G CA -0.612 44.520 45.100 0.054 0.000 0.868 49 G HN 0.172 nan 8.290 nan 0.000 0.599 50 I N 2.450 123.027 120.570 0.011 0.000 2.378 50 I HA 0.456 4.626 4.170 -0.000 0.000 0.291 50 I C -0.418 175.692 176.117 -0.011 0.000 0.992 50 I CA -1.032 60.255 61.300 -0.021 0.000 1.154 50 I CB 1.878 39.830 38.000 -0.080 0.000 1.315 50 I HN 0.171 nan 8.210 nan 0.000 0.448 51 I N 4.515 125.084 120.570 -0.002 0.000 2.354 51 I HA 0.395 4.565 4.170 -0.000 0.000 0.292 51 I C 0.181 176.300 176.117 0.004 0.000 0.989 51 I CA -0.125 61.184 61.300 0.014 0.000 1.188 51 I CB 1.426 39.447 38.000 0.035 0.000 1.342 51 I HN 0.508 nan 8.210 nan 0.000 0.457 52 S N 3.601 119.312 115.700 0.019 0.000 2.648 52 S HA 0.530 5.000 4.470 -0.000 0.000 0.305 52 S C -0.280 174.353 174.600 0.055 0.000 1.094 52 S CA -0.325 57.886 58.200 0.018 0.000 0.983 52 S CB 1.767 64.981 63.200 0.022 0.000 1.101 52 S HN 0.650 nan 8.310 nan 0.000 0.514 53 S N 1.712 117.440 115.700 0.046 0.000 2.584 53 S HA 0.398 4.868 4.470 -0.000 0.000 0.273 53 S C -1.804 172.866 174.600 0.116 0.000 1.311 53 S CA -1.509 56.749 58.200 0.097 0.000 1.034 53 S CB 0.686 63.945 63.200 0.097 0.000 0.939 53 S HN 0.512 nan 8.310 nan 0.000 0.513 54 P HA -0.048 nan 4.420 nan 0.000 0.216 54 P C -0.078 177.240 177.300 0.030 0.000 1.150 54 P CA 0.896 64.017 63.100 0.036 0.000 0.843 54 P CB -0.074 31.637 31.700 0.017 0.000 0.787 55 L N -0.722 120.557 121.223 0.092 0.000 2.483 55 L HA -0.001 4.339 4.340 -0.000 0.000 0.276 55 L C 1.895 178.805 176.870 0.068 0.000 1.213 55 L CA 0.111 54.998 54.840 0.078 0.000 0.843 55 L CB -0.009 42.136 42.059 0.143 0.000 1.107 55 L HN -0.088 nan 8.230 nan 0.000 0.487 56 S N 1.500 117.218 115.700 0.030 0.000 2.370 56 S HA -0.167 4.303 4.470 -0.000 0.000 0.226 56 S C 1.974 176.587 174.600 0.020 0.000 1.033 56 S CA 1.411 59.635 58.200 0.039 0.000 1.011 56 S CB -0.211 62.994 63.200 0.009 0.000 0.852 56 S HN 0.712 nan 8.310 nan 0.000 0.457 57 R N 0.988 121.465 120.500 -0.038 0.000 2.105 57 R HA -0.077 4.263 4.340 -0.000 0.000 0.239 57 R C 2.055 178.336 176.300 -0.033 0.000 1.135 57 R CA 1.660 57.708 56.100 -0.086 0.000 0.967 57 R CB -1.510 28.619 30.300 -0.284 0.000 0.861 57 R HN 0.437 nan 8.270 nan 0.000 0.442 58 C N 0.370 119.651 119.300 -0.030 0.000 2.668 58 C HA 0.055 4.515 4.460 -0.000 0.000 0.283 58 C C 2.743 177.724 174.990 -0.014 0.000 1.317 58 C CA 0.573 59.572 59.018 -0.031 0.000 1.696 58 C CB -1.082 26.602 27.740 -0.094 0.000 2.138 58 C HN 0.595 nan 8.230 nan 0.000 0.520 59 H N 0.937 119.978 119.070 -0.049 0.000 2.353 59 H HA -0.202 4.353 4.556 -0.000 0.000 0.298 59 H C 1.748 177.049 175.328 -0.045 0.000 1.103 59 H CA 2.452 58.475 56.048 -0.041 0.000 1.293 59 H CB -0.475 29.274 29.762 -0.023 0.000 1.372 59 H HN 0.406 nan 8.280 nan 0.000 0.501 60 D N 0.100 120.508 120.400 0.013 0.000 2.144 60 D HA -0.138 4.502 4.640 -0.000 0.000 0.199 60 D C 2.395 178.631 176.300 -0.107 0.000 0.984 60 D CA 0.758 54.739 54.000 -0.032 0.000 0.834 60 D CB -0.253 40.560 40.800 0.021 0.000 0.955 60 D HN 0.344 nan 8.370 nan 0.000 0.465 61 L N 0.347 121.506 121.223 -0.107 0.000 2.044 61 L HA 0.131 4.471 4.340 -0.000 0.000 0.205 61 L C 2.209 178.963 176.870 -0.194 0.000 1.075 61 L CA 1.994 56.756 54.840 -0.130 0.000 0.747 61 L CB -1.148 40.842 42.059 -0.116 0.000 0.903 61 L HN 0.028 nan 8.230 nan 0.000 0.435 62 A N -0.701 121.983 122.820 -0.228 0.000 1.892 62 A HA -0.350 3.970 4.320 -0.000 0.000 0.218 62 A C 2.334 179.766 177.584 -0.254 0.000 1.188 62 A CA 2.217 54.099 52.037 -0.257 0.000 0.631 62 A CB -0.963 17.893 19.000 -0.240 0.000 0.822 62 A HN 0.704 nan 8.150 nan 0.000 0.447 63 Q N -0.332 119.275 119.800 -0.322 0.000 2.077 63 Q HA -0.203 4.137 4.340 -0.000 0.000 0.206 63 Q C 2.051 177.963 176.000 -0.146 0.000 0.989 63 Q CA 2.092 57.741 55.803 -0.258 0.000 0.853 63 Q CB -0.284 28.270 28.738 -0.306 0.000 0.907 63 Q HN 0.720 nan 8.270 nan 0.000 0.418 64 I N 0.457 120.949 120.570 -0.130 0.000 2.226 64 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 64 I C 2.162 178.234 176.117 -0.074 0.000 1.100 64 I CA 0.490 61.741 61.300 -0.082 0.000 1.374 64 I CB -0.229 37.731 38.000 -0.068 0.000 1.057 64 I HN 0.262 nan 8.210 nan 0.000 0.413 65 L N 0.720 121.872 121.223 -0.120 0.000 2.083 65 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 65 L C 2.701 179.534 176.870 -0.061 0.000 1.083 65 L CA 2.077 56.847 54.840 -0.117 0.000 0.752 65 L CB -1.535 40.355 42.059 -0.282 0.000 0.899 65 L HN 0.217 nan 8.230 nan 0.000 0.433 66 A N 0.021 122.791 122.820 -0.082 0.000 1.877 66 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 66 A C 2.036 179.609 177.584 -0.018 0.000 1.186 66 A CA 1.667 53.675 52.037 -0.048 0.000 0.620 66 A CB -0.474 18.485 19.000 -0.068 0.000 0.822 66 A HN 0.642 nan 8.150 nan 0.000 0.443 67 E N -0.857 119.329 120.200 -0.023 0.000 2.478 67 E HA -0.087 4.263 4.350 -0.000 0.000 0.194 67 E C 1.782 178.386 176.600 0.006 0.000 1.045 67 E CA 0.785 57.181 56.400 -0.007 0.000 0.868 67 E CB -0.171 29.522 29.700 -0.011 0.000 0.885 67 E HN 0.621 nan 8.360 nan 0.000 0.505 68 Q N 1.391 121.198 119.800 0.011 0.000 2.083 68 Q HA -0.077 4.263 4.340 -0.000 0.000 0.198 68 Q C 1.525 177.554 176.000 0.048 0.000 0.969 68 Q CA 1.686 57.509 55.803 0.032 0.000 0.838 68 Q CB 0.299 29.065 28.738 0.047 0.000 0.900 68 Q HN 0.318 nan 8.270 nan 0.000 0.436 69 Q N -0.831 119.004 119.800 0.058 0.000 2.171 69 Q HA 0.256 4.596 4.340 -0.000 0.000 0.218 69 Q C -0.777 175.255 176.000 0.053 0.000 0.822 69 Q CA -0.269 55.578 55.803 0.072 0.000 0.987 69 Q CB 1.039 29.853 28.738 0.127 0.000 1.144 69 Q HN 0.178 nan 8.270 nan 0.000 0.494 70 L N 1.182 122.427 121.223 0.035 0.000 3.664 70 L HA -0.235 4.105 4.340 -0.000 0.000 0.560 70 L C -1.081 175.806 176.870 0.029 0.000 1.285 70 L CA 0.944 55.800 54.840 0.026 0.000 0.864 70 L CB -1.523 40.551 42.059 0.024 0.000 1.512 70 L HN 0.236 nan 8.230 nan 0.000 0.853 71 L N 0.326 121.564 121.223 0.025 0.000 2.388 71 L HA 0.700 5.040 4.340 -0.000 0.000 0.264 71 L C -1.966 174.912 176.870 0.014 0.000 0.998 71 L CA -2.008 52.849 54.840 0.029 0.000 0.817 71 L CB 1.881 43.967 42.059 0.045 0.000 1.338 71 L HN -0.103 nan 8.230 nan 0.000 0.414 72 P HA 0.173 nan 4.420 nan 0.000 0.267 72 P C -0.891 176.411 177.300 0.004 0.000 1.205 72 P CA 0.167 63.274 63.100 0.012 0.000 0.765 72 P CB 0.547 32.257 31.700 0.017 0.000 0.828 73 M N 2.653 122.253 119.600 -0.001 0.000 2.464 73 M HA 0.487 4.967 4.480 -0.000 0.000 0.308 73 M C -1.176 175.131 176.300 0.012 0.000 1.127 73 M CA -0.175 55.119 55.300 -0.010 0.000 0.913 73 M CB 2.386 34.961 32.600 -0.042 0.000 1.689 73 M HN 0.336 nan 8.290 nan 0.000 0.445 74 T N 0.423 114.989 114.554 0.020 0.000 2.816 74 T HA 0.633 4.983 4.350 -0.000 0.000 0.299 74 T C -0.537 174.199 174.700 0.060 0.000 1.230 74 T CA -0.805 61.320 62.100 0.041 0.000 1.007 74 T CB 1.839 70.725 68.868 0.029 0.000 1.289 74 T HN 0.720 nan 8.240 nan 0.000 0.508 75 T N -1.140 113.458 114.554 0.073 0.000 2.940 75 T HA 0.764 5.114 4.350 -0.000 0.000 0.288 75 T C -0.952 173.780 174.700 0.053 0.000 1.033 75 T CA -0.867 61.279 62.100 0.078 0.000 1.033 75 T CB 1.906 70.825 68.868 0.086 0.000 1.079 75 T HN 0.617 nan 8.240 nan 0.000 0.496 76 E N 0.568 120.803 120.200 0.058 0.000 2.265 76 E HA 0.212 4.562 4.350 -0.000 0.000 0.262 76 E C -0.631 176.007 176.600 0.064 0.000 0.889 76 E CA -0.420 56.012 56.400 0.053 0.000 0.789 76 E CB 1.902 31.634 29.700 0.054 0.000 1.221 76 E HN 0.734 nan 8.360 nan 0.000 0.414 77 D N 1.377 121.807 120.400 0.050 0.000 2.310 77 D HA -0.124 4.516 4.640 -0.000 0.000 0.212 77 D C 0.725 177.068 176.300 0.071 0.000 0.965 77 D CA 0.826 54.858 54.000 0.053 0.000 0.879 77 D CB 0.307 41.125 40.800 0.030 0.000 0.921 77 D HN 0.368 nan 8.370 nan 0.000 0.510 78 D N 0.111 120.553 120.400 0.070 0.000 2.312 78 D HA -0.024 4.616 4.640 -0.000 0.000 0.211 78 D C 1.314 177.687 176.300 0.120 0.000 0.964 78 D CA 0.489 54.537 54.000 0.080 0.000 0.877 78 D CB 0.293 41.123 40.800 0.050 0.000 0.924 78 D HN 0.327 nan 8.370 nan 0.000 0.515 79 L N 0.873 122.177 121.223 0.135 0.000 2.685 79 L HA 0.151 4.491 4.340 -0.000 0.000 0.233 79 L C 0.695 177.738 176.870 0.289 0.000 1.173 79 L CA -0.115 54.833 54.840 0.181 0.000 0.961 79 L CB -0.049 42.093 42.059 0.137 0.000 1.217 79 L HN -0.230 nan 8.230 nan 0.000 0.478 80 Q N 0.575 120.529 119.800 0.257 0.000 2.382 80 Q HA 0.148 4.488 4.340 -0.000 0.000 0.229 80 Q C 0.237 176.366 176.000 0.215 0.000 1.006 80 Q CA -0.063 55.883 55.803 0.239 0.000 0.916 80 Q CB 1.340 30.135 28.738 0.095 0.000 1.235 80 Q HN 0.188 nan 8.270 nan 0.000 0.512 81 E N 0.712 120.814 120.200 -0.164 0.000 2.385 81 E HA 0.117 4.467 4.350 -0.000 0.000 0.254 81 E C -0.440 175.839 176.600 -0.535 0.000 1.228 81 E CA -0.394 55.891 56.400 -0.192 0.000 0.956 81 E CB 0.743 30.237 29.700 -0.343 0.000 1.116 81 E HN 0.468 nan 8.360 nan 0.000 0.507 82 M N 1.981 120.890 119.600 -1.151 0.000 2.252 82 M HA -0.067 4.413 4.480 -0.000 0.000 0.348 82 M C -0.378 175.336 176.300 -0.977 0.000 1.334 82 M CA 0.119 54.534 55.300 -1.475 0.000 1.071 82 M CB 0.358 31.944 32.600 -1.689 0.000 1.763 82 M HN 0.271 nan 8.290 nan 0.000 0.452 83 D N 3.633 123.635 120.400 -0.664 0.000 2.339 83 D HA 0.068 4.708 4.640 -0.000 0.000 0.256 83 D C -0.150 175.870 176.300 -0.467 0.000 1.214 83 D CA 0.314 54.071 54.000 -0.406 0.000 0.877 83 D CB 0.217 40.877 40.800 -0.234 0.000 1.111 83 D HN 0.451 nan 8.370 nan 0.000 0.478 84 F N 2.322 122.176 119.950 -0.161 0.000 2.743 84 F HA 0.211 4.738 4.527 -0.000 0.000 0.297 84 F C 2.187 177.931 175.800 -0.094 0.000 1.131 84 F CA 0.476 58.396 58.000 -0.135 0.000 1.426 84 F CB 0.079 39.019 39.000 -0.100 0.000 1.116 84 F HN 0.651 nan 8.300 nan 0.000 0.583 85 G N 0.811 109.624 108.800 0.022 0.000 2.889 85 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.308 85 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.308 85 G C 1.012 175.854 174.900 -0.097 0.000 1.248 85 G CA 0.564 45.633 45.100 -0.053 0.000 0.982 85 G HN 0.219 nan 8.290 nan 0.000 0.571 86 D N 0.608 120.877 120.400 -0.217 0.000 2.117 86 D HA 0.064 4.704 4.640 -0.000 0.000 0.198 86 D C 2.249 178.272 176.300 -0.460 0.000 0.982 86 D CA 1.402 55.143 54.000 -0.433 0.000 0.828 86 D CB -0.230 40.129 40.800 -0.734 0.000 0.967 86 D HN 0.344 nan 8.370 nan 0.000 0.464 87 F N 0.707 120.617 119.950 -0.067 0.000 2.765 87 F HA 0.103 4.629 4.527 -0.000 0.000 0.302 87 F C 0.959 176.684 175.800 -0.125 0.000 1.111 87 F CA -0.408 57.528 58.000 -0.107 0.000 1.359 87 F CB -0.007 38.922 39.000 -0.119 0.000 1.097 87 F HN -0.281 nan 8.300 nan 0.000 0.577 88 D N 0.699 121.142 120.400 0.071 0.000 2.412 88 D HA 0.233 4.873 4.640 -0.000 0.000 0.257 88 D C 1.279 177.576 176.300 -0.005 0.000 1.217 88 D CA 1.533 55.576 54.000 0.071 0.000 0.897 88 D CB 0.829 41.694 40.800 0.108 0.000 1.132 88 D HN 0.505 nan 8.370 nan 0.000 0.493 89 G N 3.672 112.447 108.800 -0.041 0.000 2.232 89 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.226 89 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.226 89 G C 0.585 175.453 174.900 -0.055 0.000 0.996 89 G CA 0.057 45.141 45.100 -0.026 0.000 0.626 89 G HN 0.525 nan 8.290 nan 0.000 0.509 90 M N 2.327 121.872 119.600 -0.092 0.000 2.217 90 M HA 0.373 4.853 4.480 -0.000 0.000 0.354 90 M C -2.001 174.196 176.300 -0.171 0.000 1.225 90 M CA -1.444 53.803 55.300 -0.088 0.000 1.137 90 M CB 0.717 33.292 32.600 -0.042 0.000 1.576 90 M HN -0.042 nan 8.290 nan 0.000 0.461 91 P HA 0.026 nan 4.420 nan 0.000 0.270 91 P C -0.079 177.166 177.300 -0.092 0.000 1.223 91 P CA 0.203 63.228 63.100 -0.124 0.000 0.785 91 P CB 0.366 32.061 31.700 -0.008 0.000 0.923 92 F N 0.868 120.820 119.950 0.003 0.000 2.216 92 F HA -0.218 4.309 4.527 -0.000 0.000 0.300 92 F C 1.900 177.719 175.800 0.032 0.000 1.085 92 F CA 1.384 59.395 58.000 0.018 0.000 1.326 92 F CB -0.455 38.560 39.000 0.025 0.000 1.027 92 F HN 0.384 nan 8.300 nan 0.000 0.497 93 D N 0.227 120.750 120.400 0.205 0.000 2.219 93 D HA -0.177 4.463 4.640 -0.000 0.000 0.205 93 D C 1.729 178.091 176.300 0.104 0.000 0.970 93 D CA 1.060 55.138 54.000 0.130 0.000 0.851 93 D CB -0.703 40.154 40.800 0.095 0.000 0.943 93 D HN 0.298 nan 8.370 nan 0.000 0.488 94 L N -0.292 120.988 121.223 0.096 0.000 2.554 94 L HA 0.140 4.480 4.340 -0.000 0.000 0.226 94 L C 1.685 178.633 176.870 0.131 0.000 1.137 94 L CA 0.263 55.158 54.840 0.091 0.000 0.863 94 L CB -0.021 42.074 42.059 0.060 0.000 0.985 94 L HN 0.139 nan 8.230 nan 0.000 0.451 95 L N -1.556 119.754 121.223 0.146 0.000 2.567 95 L HA 0.017 4.357 4.340 -0.000 0.000 0.225 95 L C 2.189 179.146 176.870 0.144 0.000 1.119 95 L CA 0.220 55.163 54.840 0.171 0.000 0.871 95 L CB -0.392 41.758 42.059 0.153 0.000 1.036 95 L HN 0.141 nan 8.230 nan 0.000 0.459 96 T N -0.830 113.793 114.554 0.115 0.000 2.812 96 T HA -0.100 4.250 4.350 -0.000 0.000 0.264 96 T C 1.694 176.417 174.700 0.037 0.000 1.042 96 T CA 0.990 63.131 62.100 0.068 0.000 1.140 96 T CB -0.042 68.859 68.868 0.056 0.000 0.870 96 T HN 0.299 nan 8.240 nan 0.000 0.445 97 E N 0.995 121.230 120.200 0.058 0.000 2.110 97 E HA -0.060 4.290 4.350 -0.000 0.000 0.193 97 E C 1.213 177.784 176.600 -0.049 0.000 0.988 97 E CA 1.066 57.477 56.400 0.018 0.000 0.804 97 E CB -0.282 29.462 29.700 0.074 0.000 0.745 97 E HN 0.621 nan 8.360 nan 0.000 0.458 98 H N -1.177 117.876 119.070 -0.029 0.000 2.816 98 H HA 0.124 4.680 4.556 -0.000 0.000 0.250 98 H C 0.210 175.512 175.328 -0.043 0.000 1.562 98 H CA -0.717 55.307 56.048 -0.041 0.000 1.630 98 H CB 0.334 30.247 29.762 0.252 0.000 1.618 98 H HN 0.050 nan 8.280 nan 0.000 0.912 99 W N 1.628 123.078 121.300 0.250 0.000 2.181 99 W HA 0.038 4.698 4.660 -0.000 0.000 0.335 99 W C 0.751 177.256 176.519 -0.024 0.000 1.310 99 W CA 0.070 57.473 57.345 0.097 0.000 1.226 99 W CB 0.329 29.881 29.460 0.154 0.000 1.155 99 W HN 0.310 nan 8.180 nan 0.000 0.565 100 K N 3.545 124.059 120.400 0.190 0.000 3.000 100 K HA 0.025 4.345 4.320 -0.000 0.000 0.239 100 K C 0.990 177.635 176.600 0.075 0.000 1.269 100 K CA 0.013 56.347 56.287 0.079 0.000 1.220 100 K CB -0.097 32.441 32.500 0.063 0.000 1.645 100 K HN 0.479 nan 8.250 nan 0.000 0.423 101 K N -0.117 120.302 120.400 0.032 0.000 2.391 101 K HA 0.025 4.345 4.320 -0.000 0.000 0.197 101 K C 1.212 177.715 176.600 -0.161 0.000 1.087 101 K CA 0.023 56.336 56.287 0.043 0.000 1.012 101 K CB -0.004 32.577 32.500 0.133 0.000 0.925 101 K HN 0.077 nan 8.250 nan 0.000 0.547 102 L N 1.591 122.569 121.223 -0.408 0.000 2.362 102 L HA -0.008 4.332 4.340 -0.000 0.000 0.219 102 L C 1.415 177.754 176.870 -0.885 0.000 1.134 102 L CA 1.336 55.699 54.840 -0.796 0.000 0.807 102 L CB -0.943 40.497 42.059 -1.032 0.000 0.927 102 L HN 0.141 nan 8.230 nan 0.000 0.447 103 D N 1.026 121.190 120.400 -0.393 0.000 2.269 103 D HA -0.088 4.552 4.640 -0.000 0.000 0.208 103 D C 1.948 178.235 176.300 -0.022 0.000 0.963 103 D CA 1.230 55.221 54.000 -0.014 0.000 0.864 103 D CB 0.063 40.925 40.800 0.103 0.000 0.936 103 D HN 0.501 nan 8.370 nan 0.000 0.505 104 A N 0.074 122.820 122.820 -0.123 0.000 2.132 104 A HA 0.086 4.406 4.320 -0.000 0.000 0.213 104 A C 1.727 179.169 177.584 -0.237 0.000 1.154 104 A CA -0.071 51.928 52.037 -0.063 0.000 0.753 104 A CB -0.658 18.404 19.000 0.104 0.000 0.826 104 A HN 0.200 nan 8.150 nan 0.000 0.469 105 F N -0.717 118.749 119.950 -0.806 0.000 2.187 105 F HA -0.028 4.499 4.527 -0.000 0.000 0.295 105 F C 1.822 177.458 175.800 -0.274 0.000 1.091 105 F CA 1.056 58.584 58.000 -0.787 0.000 1.308 105 F CB -0.200 38.184 39.000 -1.026 0.000 1.030 105 F HN 0.358 nan 8.300 nan 0.000 0.487 106 W N 0.593 121.741 121.300 -0.253 0.000 2.436 106 W HA -0.076 4.584 4.660 -0.000 0.000 0.284 106 W C 2.438 178.848 176.519 -0.182 0.000 1.225 106 W CA 1.078 58.276 57.345 -0.244 0.000 1.271 106 W CB -1.366 28.040 29.460 -0.089 0.000 1.114 106 W HN 0.189 nan 8.180 nan 0.000 0.559 107 Q N 1.098 120.941 119.800 0.072 0.000 2.046 107 Q HA -0.116 4.224 4.340 -0.000 0.000 0.200 107 Q C 0.509 176.492 176.000 -0.027 0.000 0.975 107 Q CA 1.857 57.684 55.803 0.039 0.000 0.836 107 Q CB -0.116 28.652 28.738 0.049 0.000 0.896 107 Q HN 0.040 nan 8.270 nan 0.000 0.428 108 S N -1.437 114.189 115.700 -0.123 0.000 2.609 108 S HA 0.420 4.889 4.470 -0.000 0.000 0.250 108 S C -2.648 171.752 174.600 -0.334 0.000 1.112 108 S CA -1.252 56.802 58.200 -0.244 0.000 1.102 108 S CB 1.849 64.831 63.200 -0.363 0.000 1.124 108 S HN 0.042 nan 8.310 nan 0.000 0.460 109 P HA 0.282 nan 4.420 nan 0.000 0.253 109 P C 1.274 178.553 177.300 -0.034 0.000 1.260 109 P CA 0.113 63.066 63.100 -0.246 0.000 0.800 109 P CB 0.026 31.463 31.700 -0.438 0.000 1.162 110 A N 0.646 123.387 122.820 -0.132 0.000 1.968 110 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 110 A C 1.113 178.761 177.584 0.107 0.000 1.169 110 A CA 0.996 53.033 52.037 0.001 0.000 0.638 110 A CB -1.017 17.985 19.000 0.004 0.000 0.812 110 A HN 0.377 nan 8.150 nan 0.000 0.446 111 H N -2.384 116.769 119.070 0.137 0.000 2.616 111 H HA 0.431 4.987 4.556 -0.000 0.000 0.229 111 H C -0.970 174.474 175.328 0.193 0.000 1.418 111 H CA -0.410 55.717 56.048 0.132 0.000 1.248 111 H CB -0.603 29.210 29.762 0.085 0.000 1.822 111 H HN 0.428 nan 8.280 nan 0.000 0.522 112 H N 0.577 119.724 119.070 0.129 0.000 3.086 112 H HA 0.410 4.966 4.556 -0.000 0.000 0.353 112 H C -1.520 173.940 175.328 0.219 0.000 1.134 112 H CA -0.181 55.973 56.048 0.177 0.000 1.248 112 H CB 2.765 32.661 29.762 0.223 0.000 1.878 112 H HN 0.373 nan 8.280 nan 0.000 0.527 113 S N 4.462 120.210 115.700 0.081 0.000 2.614 113 S HA 0.368 4.838 4.470 -0.000 0.000 0.275 113 S C -1.176 173.396 174.600 -0.046 0.000 1.161 113 S CA -0.685 57.554 58.200 0.065 0.000 0.969 113 S CB 0.537 63.748 63.200 0.018 0.000 1.059 113 S HN 0.431 nan 8.310 nan 0.000 0.482 114 L N 7.121 128.319 121.223 -0.042 0.000 2.485 114 L HA 0.304 4.644 4.340 -0.000 0.000 0.279 114 L C -1.337 175.599 176.870 0.109 0.000 1.124 114 L CA -0.976 53.916 54.840 0.086 0.000 0.888 114 L CB -0.136 41.962 42.059 0.064 0.000 1.217 114 L HN 0.508 nan 8.230 nan 0.000 0.464 115 P HA -0.369 nan 4.420 nan 0.000 0.235 115 P C 0.507 177.752 177.300 -0.092 0.000 1.024 115 P CA 1.889 64.944 63.100 -0.076 0.000 1.059 115 P CB -0.030 31.583 31.700 -0.145 0.000 0.714 116 N N -1.557 117.081 118.700 -0.103 0.000 2.279 116 N HA 0.289 5.029 4.740 -0.000 0.000 0.226 116 N C 0.186 175.646 175.510 -0.083 0.000 1.126 116 N CA -0.222 52.769 53.050 -0.098 0.000 0.846 116 N CB 0.337 38.751 38.487 -0.121 0.000 1.050 116 N HN 0.156 nan 8.380 nan 0.000 0.502 117 A N 0.810 123.586 122.820 -0.073 0.000 2.304 117 A HA 0.224 4.544 4.320 -0.000 0.000 0.271 117 A C 0.401 177.911 177.584 -0.123 0.000 1.091 117 A CA -0.296 51.673 52.037 -0.114 0.000 0.812 117 A CB 0.833 19.752 19.000 -0.136 0.000 1.056 117 A HN 0.218 nan 8.150 nan 0.000 0.489 118 E N 0.694 120.784 120.200 -0.183 0.000 2.360 118 E HA 0.256 4.606 4.350 -0.000 0.000 0.269 118 E C 0.381 176.929 176.600 -0.086 0.000 1.022 118 E CA 0.083 56.400 56.400 -0.138 0.000 0.887 118 E CB 0.594 30.174 29.700 -0.201 0.000 0.990 118 E HN 0.742 nan 8.360 nan 0.000 0.426 119 S N 2.580 118.284 115.700 0.007 0.000 2.614 119 S HA 0.075 4.545 4.470 -0.000 0.000 0.265 119 S C 1.055 175.740 174.600 0.141 0.000 1.303 119 S CA -0.716 57.544 58.200 0.100 0.000 1.000 119 S CB 0.904 64.171 63.200 0.111 0.000 0.935 119 S HN 0.481 nan 8.310 nan 0.000 0.551 120 L N 1.835 123.192 121.223 0.223 0.000 2.079 120 L HA -0.064 4.276 4.340 -0.000 0.000 0.210 120 L C 2.948 179.865 176.870 0.078 0.000 1.081 120 L CA 1.963 56.942 54.840 0.232 0.000 0.752 120 L CB -1.071 41.148 42.059 0.268 0.000 0.896 120 L HN 0.974 nan 8.230 nan 0.000 0.433 121 S N -1.424 114.314 115.700 0.063 0.000 2.365 121 S HA -0.244 4.226 4.470 -0.000 0.000 0.225 121 S C 1.976 176.487 174.600 -0.149 0.000 1.039 121 S CA 2.180 60.295 58.200 -0.141 0.000 1.033 121 S CB -0.273 62.968 63.200 0.069 0.000 0.887 121 S HN 0.595 nan 8.310 nan 0.000 0.447 122 T N 0.706 115.249 114.554 -0.019 0.000 2.857 122 T HA 0.015 4.365 4.350 -0.000 0.000 0.266 122 T C 1.439 176.165 174.700 0.043 0.000 1.048 122 T CA 1.216 63.315 62.100 -0.001 0.000 1.139 122 T CB -0.504 68.376 68.868 0.021 0.000 0.874 122 T HN 0.551 nan 8.240 nan 0.000 0.455 123 F N 2.349 122.234 119.950 -0.109 0.000 2.113 123 F HA -0.162 4.364 4.527 -0.000 0.000 0.297 123 F C 2.692 178.428 175.800 -0.106 0.000 1.103 123 F CA 1.193 59.136 58.000 -0.095 0.000 1.248 123 F CB -0.056 38.894 39.000 -0.082 0.000 0.999 123 F HN 0.222 nan 8.300 nan 0.000 0.475 124 S N -0.259 115.275 115.700 -0.277 0.000 2.402 124 S HA -0.253 4.217 4.470 -0.000 0.000 0.229 124 S C 1.837 176.222 174.600 -0.360 0.000 1.021 124 S CA 1.059 59.008 58.200 -0.418 0.000 0.974 124 S CB -0.594 62.293 63.200 -0.522 0.000 0.800 124 S HN 0.554 nan 8.310 nan 0.000 0.484 125 Q N 3.176 122.797 119.800 -0.298 0.000 2.002 125 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 125 Q C 2.298 178.216 176.000 -0.136 0.000 0.988 125 Q CA 2.461 58.143 55.803 -0.201 0.000 0.843 125 Q CB -0.578 28.073 28.738 -0.145 0.000 0.908 125 Q HN 0.821 nan 8.270 nan 0.000 0.420 126 R N -0.873 119.570 120.500 -0.096 0.000 2.148 126 R HA 0.000 4.340 4.340 -0.000 0.000 0.227 126 R C 1.977 178.237 176.300 -0.067 0.000 1.103 126 R CA 1.291 57.362 56.100 -0.048 0.000 0.983 126 R CB -0.601 29.707 30.300 0.013 0.000 0.874 126 R HN 0.172 nan 8.270 nan 0.000 0.451 127 V N 1.634 121.452 119.914 -0.161 0.000 2.283 127 V HA -0.217 3.903 4.120 -0.000 0.000 0.243 127 V C 2.572 178.609 176.094 -0.095 0.000 1.039 127 V CA 2.101 64.298 62.300 -0.171 0.000 1.016 127 V CB -0.127 31.466 31.823 -0.382 0.000 0.650 127 V HN 0.633 nan 8.190 nan 0.000 0.449 128 S N 0.162 115.772 115.700 -0.150 0.000 2.428 128 S HA -0.210 4.260 4.470 -0.000 0.000 0.230 128 S C 2.049 176.607 174.600 -0.069 0.000 1.014 128 S CA 1.313 59.426 58.200 -0.145 0.000 0.957 128 S CB -0.474 62.578 63.200 -0.247 0.000 0.784 128 S HN 0.531 nan 8.310 nan 0.000 0.499 129 R N 1.308 121.771 120.500 -0.061 0.000 2.075 129 R HA 0.063 4.403 4.340 -0.000 0.000 0.232 129 R C 2.439 178.731 176.300 -0.014 0.000 1.126 129 R CA 1.227 57.305 56.100 -0.037 0.000 0.963 129 R CB -0.639 29.639 30.300 -0.036 0.000 0.858 129 R HN 0.531 nan 8.270 nan 0.000 0.435 130 A N 0.563 123.390 122.820 0.012 0.000 1.929 130 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 130 A C 1.938 179.561 177.584 0.066 0.000 1.176 130 A CA 0.870 52.927 52.037 0.034 0.000 0.628 130 A CB -0.966 18.066 19.000 0.052 0.000 0.816 130 A HN 0.713 nan 8.150 nan 0.000 0.444 131 W N 1.073 122.307 121.300 -0.109 0.000 2.379 131 W HA -0.140 4.520 4.660 -0.000 0.000 0.307 131 W C 1.892 178.349 176.519 -0.103 0.000 1.200 131 W CA 1.694 58.971 57.345 -0.112 0.000 1.297 131 W CB -0.325 29.033 29.460 -0.170 0.000 1.140 131 W HN 0.368 nan 8.180 nan 0.000 0.507 132 S N 0.803 116.406 115.700 -0.163 0.000 2.399 132 S HA -0.239 4.231 4.470 -0.000 0.000 0.231 132 S C 1.680 176.157 174.600 -0.206 0.000 1.022 132 S CA 1.579 59.646 58.200 -0.221 0.000 0.983 132 S CB -0.358 62.791 63.200 -0.084 0.000 0.803 132 S HN 0.421 nan 8.310 nan 0.000 0.480 133 Q N 0.142 119.856 119.800 -0.144 0.000 2.083 133 Q HA 0.040 4.379 4.340 -0.000 0.000 0.198 133 Q C 2.121 178.029 176.000 -0.154 0.000 0.969 133 Q CA 0.999 56.733 55.803 -0.114 0.000 0.838 133 Q CB -0.226 28.474 28.738 -0.063 0.000 0.900 133 Q HN 0.515 nan 8.270 nan 0.000 0.436 134 I N 1.177 121.626 120.570 -0.202 0.000 2.226 134 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 134 I C 2.327 178.258 176.117 -0.310 0.000 1.100 134 I CA 1.056 62.226 61.300 -0.217 0.000 1.374 134 I CB -0.286 37.611 38.000 -0.171 0.000 1.057 134 I HN 0.275 nan 8.210 nan 0.000 0.413 135 I N -2.057 118.205 120.570 -0.514 0.000 2.756 135 I HA -0.160 4.010 4.170 -0.000 0.000 0.262 135 I C 1.722 177.690 176.117 -0.250 0.000 1.225 135 I CA 1.532 62.552 61.300 -0.466 0.000 1.472 135 I CB -0.607 36.998 38.000 -0.657 0.000 1.094 135 I HN 0.257 nan 8.210 nan 0.000 0.454 136 N N 0.883 119.462 118.700 -0.202 0.000 2.392 136 N HA -0.044 4.696 4.740 -0.000 0.000 0.177 136 N C 0.550 176.007 175.510 -0.088 0.000 1.066 136 N CA 0.515 53.494 53.050 -0.119 0.000 0.895 136 N CB 0.263 38.692 38.487 -0.097 0.000 0.988 136 N HN 0.427 nan 8.380 nan 0.000 0.457 137 D N 0.786 121.127 120.400 -0.098 0.000 2.379 137 D HA 0.120 4.759 4.640 -0.000 0.000 0.208 137 D C 0.532 176.798 176.300 -0.056 0.000 1.065 137 D CA -0.065 53.896 54.000 -0.065 0.000 0.848 137 D CB 1.098 41.863 40.800 -0.059 0.000 0.949 137 D HN 0.229 nan 8.370 nan 0.000 0.509 138 I N 1.287 121.812 120.570 -0.074 0.000 2.471 138 I HA 0.066 4.236 4.170 -0.000 0.000 0.286 138 I C -0.475 175.624 176.117 -0.030 0.000 1.079 138 I CA -0.003 61.263 61.300 -0.057 0.000 1.398 138 I CB 0.280 38.230 38.000 -0.084 0.000 1.403 138 I HN -0.269 nan 8.210 nan 0.000 0.530 139 N N 6.575 125.268 118.700 -0.012 0.000 2.321 139 N HA 0.243 4.983 4.740 -0.000 0.000 0.299 139 N C -0.899 174.621 175.510 0.017 0.000 1.048 139 N CA -0.603 52.449 53.050 0.002 0.000 0.836 139 N CB 0.902 39.392 38.487 0.005 0.000 1.269 139 N HN 0.718 nan 8.380 nan 0.000 0.486 140 D N 0.201 120.616 120.400 0.025 0.000 4.121 140 D HA -0.216 4.423 4.640 -0.000 0.000 0.291 140 D C -1.047 175.287 176.300 0.057 0.000 2.247 140 D CA 0.894 54.920 54.000 0.044 0.000 1.125 140 D CB 0.006 40.836 40.800 0.049 0.000 1.032 140 D HN 0.558 nan 8.370 nan 0.000 1.224 141 N N 0.444 119.199 118.700 0.092 0.000 2.488 141 N HA 0.443 5.183 4.740 -0.000 0.000 0.274 141 N C -0.209 175.392 175.510 0.152 0.000 1.111 141 N CA -0.110 53.022 53.050 0.136 0.000 0.974 141 N CB 0.720 39.342 38.487 0.224 0.000 1.089 141 N HN 0.303 nan 8.380 nan 0.000 0.465 142 L N -0.721 120.592 121.223 0.150 0.000 2.386 142 L HA 0.631 4.971 4.340 -0.000 0.000 0.271 142 L C -0.648 176.354 176.870 0.220 0.000 0.993 142 L CA -1.203 53.728 54.840 0.152 0.000 0.819 142 L CB 1.047 43.154 42.059 0.080 0.000 1.294 142 L HN 0.279 nan 8.230 nan 0.000 0.414 143 L N 3.935 125.272 121.223 0.189 0.000 2.292 143 L HA 0.631 4.971 4.340 -0.000 0.000 0.284 143 L C -0.777 176.112 176.870 0.032 0.000 1.065 143 L CA 0.110 55.022 54.840 0.119 0.000 0.806 143 L CB 0.702 42.708 42.059 -0.089 0.000 1.175 143 L HN 0.648 nan 8.230 nan 0.000 0.431 144 I N 6.179 126.774 120.570 0.041 0.000 2.354 144 I HA 0.265 4.435 4.170 -0.000 0.000 0.286 144 I C -0.710 175.383 176.117 -0.041 0.000 1.007 144 I CA -0.839 60.474 61.300 0.022 0.000 1.167 144 I CB 1.593 39.648 38.000 0.091 0.000 1.320 144 I HN 0.292 nan 8.210 nan 0.000 0.458 145 V N 5.750 125.612 119.914 -0.087 0.000 2.389 145 V HA 0.371 4.491 4.120 -0.000 0.000 0.264 145 V C 0.331 176.366 176.094 -0.099 0.000 1.049 145 V CA 0.152 62.380 62.300 -0.120 0.000 0.932 145 V CB 0.727 32.456 31.823 -0.156 0.000 1.011 145 V HN 0.862 nan 8.190 nan 0.000 0.475 146 T N 3.290 117.775 114.554 -0.115 0.000 2.598 146 T HA 0.468 4.818 4.350 -0.000 0.000 0.289 146 T C -1.051 173.523 174.700 -0.211 0.000 1.056 146 T CA -0.529 61.476 62.100 -0.158 0.000 1.088 146 T CB 1.462 70.336 68.868 0.011 0.000 1.519 146 T HN 0.705 nan 8.240 nan 0.000 0.488 147 H N -0.733 118.451 119.070 0.189 0.000 2.616 147 H HA 0.398 4.954 4.556 -0.000 0.000 0.353 147 H C 1.367 176.783 175.328 0.146 0.000 1.170 147 H CA -0.114 56.069 56.048 0.225 0.000 1.212 147 H CB 1.458 31.407 29.762 0.313 0.000 1.653 147 H HN 0.851 nan 8.280 nan 0.000 0.537 148 G N 0.804 109.747 108.800 0.238 0.000 2.440 148 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.218 148 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.218 148 G C 1.661 176.694 174.900 0.222 0.000 1.154 148 G CA 0.812 46.007 45.100 0.158 0.000 0.767 148 G HN 0.686 nan 8.290 nan 0.000 0.552 149 G N 0.251 109.251 108.800 0.334 0.000 2.442 149 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.219 149 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.219 149 G C 1.762 176.878 174.900 0.360 0.000 1.141 149 G CA 1.240 46.599 45.100 0.430 0.000 0.763 149 G HN 0.348 nan 8.290 nan 0.000 0.554 150 V N 1.156 121.254 119.914 0.307 0.000 2.307 150 V HA -0.119 4.001 4.120 -0.000 0.000 0.245 150 V C 2.782 178.893 176.094 0.028 0.000 1.045 150 V CA 1.479 63.840 62.300 0.102 0.000 1.024 150 V CB -0.410 31.522 31.823 0.183 0.000 0.651 150 V HN 0.390 nan 8.190 nan 0.000 0.449 151 I N -0.362 120.246 120.570 0.063 0.000 2.208 151 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 151 I C 2.772 178.906 176.117 0.029 0.000 1.097 151 I CA 1.648 62.948 61.300 0.000 0.000 1.363 151 I CB -0.495 37.512 38.000 0.011 0.000 1.051 151 I HN 0.217 nan 8.210 nan 0.000 0.413 152 R N 0.664 121.233 120.500 0.115 0.000 2.091 152 R HA -0.170 4.170 4.340 -0.000 0.000 0.238 152 R C 2.301 178.848 176.300 0.412 0.000 1.136 152 R CA 1.576 57.816 56.100 0.233 0.000 0.959 152 R CB -0.388 30.052 30.300 0.234 0.000 0.856 152 R HN 0.384 nan 8.270 nan 0.000 0.437 153 I N 0.265 120.972 120.570 0.227 0.000 2.252 153 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 153 I C 2.169 178.261 176.117 -0.041 0.000 1.102 153 I CA 1.168 62.535 61.300 0.111 0.000 1.385 153 I CB -0.218 37.738 38.000 -0.074 0.000 1.064 153 I HN 0.106 nan 8.210 nan 0.000 0.414 154 I N 0.631 121.086 120.570 -0.192 0.000 2.163 154 I HA -0.302 3.868 4.170 -0.000 0.000 0.243 154 I C 2.391 178.321 176.117 -0.312 0.000 1.085 154 I CA 1.603 62.599 61.300 -0.507 0.000 1.347 154 I CB -0.332 37.193 38.000 -0.792 0.000 1.044 154 I HN 0.186 nan 8.210 nan 0.000 0.408 155 L N 0.336 121.514 121.223 -0.074 0.000 2.141 155 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 155 L C 2.782 179.709 176.870 0.096 0.000 1.094 155 L CA 1.063 55.960 54.840 0.095 0.000 0.763 155 L CB -0.706 41.523 42.059 0.282 0.000 0.908 155 L HN 0.224 nan 8.230 nan 0.000 0.437 156 A N -0.582 122.257 122.820 0.031 0.000 1.930 156 A HA -0.263 4.056 4.320 -0.000 0.000 0.217 156 A C 2.107 179.579 177.584 -0.186 0.000 1.175 156 A CA 1.758 53.572 52.037 -0.372 0.000 0.627 156 A CB -0.698 18.041 19.000 -0.435 0.000 0.815 156 A HN 0.490 nan 8.150 nan 0.000 0.443 157 H N -0.542 118.438 119.070 -0.149 0.000 2.299 157 H HA -0.059 4.497 4.556 -0.000 0.000 0.302 157 H C 1.906 177.199 175.328 -0.059 0.000 1.078 157 H CA 2.126 58.123 56.048 -0.084 0.000 1.323 157 H CB -0.106 29.608 29.762 -0.081 0.000 1.381 157 H HN 0.109 nan 8.280 nan 0.000 0.498 158 V N 0.710 120.642 119.914 0.030 0.000 2.295 158 V HA -0.232 3.887 4.120 -0.000 0.000 0.246 158 V C 2.407 178.462 176.094 -0.065 0.000 1.049 158 V CA 1.869 64.181 62.300 0.019 0.000 1.024 158 V CB -0.515 31.338 31.823 0.050 0.000 0.648 158 V HN 0.418 nan 8.190 nan 0.000 0.447 159 L N 0.318 121.495 121.223 -0.077 0.000 2.554 159 L HA 0.253 4.593 4.340 -0.000 0.000 0.226 159 L C 1.672 178.461 176.870 -0.136 0.000 1.137 159 L CA 0.794 55.583 54.840 -0.086 0.000 0.863 159 L CB -0.742 41.285 42.059 -0.054 0.000 0.985 159 L HN 0.565 nan 8.230 nan 0.000 0.451 160 G N 1.299 109.992 108.800 -0.178 0.000 2.221 160 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.265 160 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.265 160 G C 0.207 174.984 174.900 -0.204 0.000 1.041 160 G CA 0.309 45.301 45.100 -0.181 0.000 0.807 160 G HN 0.282 nan 8.290 nan 0.000 0.502 161 V N -2.547 117.179 119.914 -0.315 0.000 2.617 161 V HA 0.748 4.868 4.120 -0.000 0.000 0.298 161 V C 0.449 176.325 176.094 -0.364 0.000 1.048 161 V CA -1.073 60.991 62.300 -0.393 0.000 0.964 161 V CB 1.986 33.432 31.823 -0.629 0.000 1.004 161 V HN 0.211 nan 8.190 nan 0.000 0.466 162 D N 4.789 125.007 120.400 -0.303 0.000 2.371 162 D HA 0.082 4.722 4.640 -0.000 0.000 0.256 162 D C 1.127 177.256 176.300 -0.285 0.000 1.193 162 D CA -0.275 53.553 54.000 -0.287 0.000 0.881 162 D CB 0.566 41.187 40.800 -0.298 0.000 1.143 162 D HN 0.801 nan 8.370 nan 0.000 0.473 163 W N 4.017 125.248 121.300 -0.114 0.000 2.468 163 W HA -0.062 4.598 4.660 -0.000 0.000 0.262 163 W C 1.180 177.796 176.519 0.162 0.000 1.241 163 W CA -0.252 57.101 57.345 0.012 0.000 1.232 163 W CB -0.530 28.970 29.460 0.066 0.000 1.124 163 W HN 0.414 nan 8.180 nan 0.000 0.597 164 R N 1.347 121.563 120.500 -0.473 0.000 2.189 164 R HA -0.097 4.243 4.340 -0.000 0.000 0.218 164 R C 0.612 176.883 176.300 -0.048 0.000 1.074 164 R CA 0.436 56.308 56.100 -0.379 0.000 0.991 164 R CB -0.425 29.478 30.300 -0.661 0.000 0.883 164 R HN -0.038 nan 8.270 nan 0.000 0.457 165 N N 1.251 119.933 118.700 -0.029 0.000 2.429 165 N HA -0.021 4.719 4.740 -0.000 0.000 0.271 165 N C -1.775 173.856 175.510 0.202 0.000 1.272 165 N CA -1.182 51.890 53.050 0.035 0.000 0.921 165 N CB 1.199 39.667 38.487 -0.031 0.000 1.128 165 N HN -0.048 nan 8.380 nan 0.000 0.481 166 P HA -0.148 nan 4.420 nan 0.000 0.221 166 P C 0.898 178.330 177.300 0.220 0.000 1.150 166 P CA 0.921 64.163 63.100 0.236 0.000 0.800 166 P CB 0.359 32.115 31.700 0.092 0.000 0.787 167 Q N -0.761 119.118 119.800 0.132 0.000 2.170 167 Q HA -0.133 4.206 4.340 -0.000 0.000 0.203 167 Q C 2.030 178.074 176.000 0.073 0.000 0.976 167 Q CA 1.408 57.261 55.803 0.083 0.000 0.858 167 Q CB -0.920 27.856 28.738 0.063 0.000 0.907 167 Q HN 0.301 nan 8.270 nan 0.000 0.433 168 W N -0.279 120.921 121.300 -0.167 0.000 2.363 168 W HA -0.245 4.415 4.660 -0.000 0.000 0.296 168 W C 0.481 176.767 176.519 -0.389 0.000 1.212 168 W CA 1.389 58.530 57.345 -0.341 0.000 1.260 168 W CB -0.022 29.111 29.460 -0.544 0.000 1.131 168 W HN 0.314 nan 8.180 nan 0.000 0.530 169 Y N -0.302 120.050 120.300 0.087 0.000 2.476 169 Y HA -0.037 4.513 4.550 -0.000 0.000 0.283 169 Y C 2.873 178.737 175.900 -0.061 0.000 1.109 169 Y CA 1.181 59.285 58.100 0.006 0.000 1.246 169 Y CB -1.183 37.357 38.460 0.134 0.000 1.068 169 Y HN -0.203 nan 8.280 nan 0.000 0.552 170 S N -0.112 115.633 115.700 0.074 0.000 2.368 170 S HA -0.158 4.312 4.470 -0.000 0.000 0.224 170 S C 2.043 176.586 174.600 -0.097 0.000 1.029 170 S CA 2.122 60.297 58.200 -0.041 0.000 0.988 170 S CB -0.480 62.705 63.200 -0.024 0.000 0.838 170 S HN 0.599 nan 8.310 nan 0.000 0.462 171 T N -1.392 113.095 114.554 -0.112 0.000 3.000 171 T HA 0.351 4.701 4.350 -0.000 0.000 0.248 171 T C 0.834 175.421 174.700 -0.187 0.000 1.034 171 T CA -0.249 61.773 62.100 -0.129 0.000 1.060 171 T CB -0.370 68.441 68.868 -0.096 0.000 0.983 171 T HN 0.281 nan 8.240 nan 0.000 0.482 172 L N 3.081 124.121 121.223 -0.305 0.000 2.404 172 L HA 0.550 4.890 4.340 -0.000 0.000 0.277 172 L C 0.126 176.842 176.870 -0.257 0.000 1.184 172 L CA -0.653 53.953 54.840 -0.390 0.000 1.013 172 L CB -0.474 41.108 42.059 -0.794 0.000 1.318 172 L HN 0.353 nan 8.230 nan 0.000 0.435 173 A N 6.831 129.553 122.820 -0.164 0.000 2.404 173 A HA 0.443 4.763 4.320 -0.000 0.000 0.273 173 A C -0.022 177.506 177.584 -0.094 0.000 1.144 173 A CA -0.402 51.575 52.037 -0.100 0.000 0.806 173 A CB -0.077 18.879 19.000 -0.072 0.000 1.080 173 A HN 0.710 nan 8.150 nan 0.000 0.509 174 I N 1.874 122.402 120.570 -0.070 0.000 2.362 174 I HA 0.645 4.815 4.170 -0.000 0.000 0.289 174 I C 0.636 176.733 176.117 -0.034 0.000 0.994 174 I CA -0.755 60.513 61.300 -0.053 0.000 1.158 174 I CB 1.353 39.320 38.000 -0.055 0.000 1.315 174 I HN 0.551 nan 8.210 nan 0.000 0.451 175 G N 4.766 113.548 108.800 -0.029 0.000 2.634 175 G HA2 0.134 4.094 3.960 -0.000 0.000 0.255 175 G HA3 0.134 4.094 3.960 -0.000 0.000 0.255 175 G C -0.087 174.785 174.900 -0.047 0.000 1.205 175 G CA -0.719 44.367 45.100 -0.024 0.000 0.884 175 G HN 0.776 nan 8.290 nan 0.000 0.549 176 N N 0.251 118.924 118.700 -0.044 0.000 2.492 176 N HA 0.283 5.023 4.740 -0.000 0.000 0.262 176 N C 0.828 176.309 175.510 -0.048 0.000 1.202 176 N CA 0.940 53.945 53.050 -0.075 0.000 0.926 176 N CB 1.122 39.595 38.487 -0.024 0.000 1.078 176 N HN 0.946 nan 8.380 nan 0.000 0.454 177 A N 1.191 123.970 122.820 -0.068 0.000 2.687 177 A HA -0.186 4.134 4.320 -0.000 0.000 0.299 177 A C 0.323 177.899 177.584 -0.014 0.000 1.497 177 A CA 0.898 52.913 52.037 -0.037 0.000 0.751 177 A CB -2.107 16.889 19.000 -0.006 0.000 1.048 177 A HN 0.719 nan 8.150 nan 0.000 0.464 178 S N -0.526 115.158 115.700 -0.026 0.000 2.474 178 S HA 0.630 5.100 4.470 -0.000 0.000 0.321 178 S C -0.277 174.337 174.600 0.023 0.000 1.080 178 S CA -0.241 57.964 58.200 0.008 0.000 1.106 178 S CB 1.708 64.909 63.200 0.002 0.000 0.984 178 S HN 1.274 nan 8.310 nan 0.000 0.464 179 V N 4.229 124.181 119.914 0.064 0.000 2.427 179 V HA 0.368 4.488 4.120 -0.000 0.000 0.268 179 V C 0.997 177.190 176.094 0.164 0.000 1.046 179 V CA -0.148 62.218 62.300 0.109 0.000 0.970 179 V CB 0.630 32.512 31.823 0.098 0.000 1.001 179 V HN 1.002 nan 8.190 nan 0.000 0.476 180 T N 3.484 118.128 114.554 0.149 0.000 2.781 180 T HA 0.293 4.643 4.350 -0.000 0.000 0.305 180 T C -0.222 174.606 174.700 0.214 0.000 1.001 180 T CA -0.527 61.667 62.100 0.158 0.000 0.950 180 T CB -0.160 68.756 68.868 0.080 0.000 0.955 180 T HN 0.797 nan 8.240 nan 0.000 0.471 181 H N 4.712 123.882 119.070 0.166 0.000 2.899 181 H HA 0.448 5.004 4.556 -0.000 0.000 0.303 181 H C -0.260 175.081 175.328 0.022 0.000 1.042 181 H CA -0.419 55.689 56.048 0.101 0.000 1.479 181 H CB 0.287 30.147 29.762 0.164 0.000 1.493 181 H HN 0.588 nan 8.280 nan 0.000 0.534 182 I N 4.523 125.239 120.570 0.243 0.000 2.465 182 I HA 0.124 4.294 4.170 -0.000 0.000 0.291 182 I C -0.097 176.151 176.117 0.217 0.000 1.014 182 I CA -0.519 60.908 61.300 0.211 0.000 1.093 182 I CB 2.139 40.255 38.000 0.193 0.000 1.267 182 I HN 0.526 nan 8.210 nan 0.000 0.431 183 T N 6.978 121.633 114.554 0.168 0.000 2.797 183 T HA 0.694 5.043 4.350 -0.000 0.000 0.279 183 T C -0.654 174.094 174.700 0.079 0.000 0.991 183 T CA -0.484 61.688 62.100 0.121 0.000 0.979 183 T CB 0.654 69.588 68.868 0.110 0.000 0.943 183 T HN 0.408 nan 8.240 nan 0.000 0.444 184 I N 2.318 122.925 120.570 0.061 0.000 2.460 184 I HA 0.746 4.916 4.170 -0.000 0.000 0.298 184 I C -0.016 176.137 176.117 0.060 0.000 0.989 184 I CA -0.521 60.804 61.300 0.041 0.000 1.173 184 I CB 2.095 40.091 38.000 -0.006 0.000 1.338 184 I HN 0.487 nan 8.210 nan 0.000 0.456 185 T N 7.039 121.650 114.554 0.096 0.000 2.812 185 T HA 0.724 5.074 4.350 -0.000 0.000 0.282 185 T C -0.642 174.115 174.700 0.095 0.000 0.990 185 T CA -0.647 61.516 62.100 0.105 0.000 0.960 185 T CB 0.538 69.490 68.868 0.140 0.000 0.948 185 T HN 0.661 nan 8.240 nan 0.000 0.438 186 I N 3.038 123.642 120.570 0.057 0.000 2.382 186 I HA 0.640 4.810 4.170 -0.000 0.000 0.286 186 I C -0.349 175.787 176.117 0.032 0.000 1.002 186 I CA -0.621 60.703 61.300 0.041 0.000 1.135 186 I CB 1.587 39.599 38.000 0.019 0.000 1.288 186 I HN 0.476 nan 8.210 nan 0.000 0.448 187 D N 3.772 124.191 120.400 0.031 0.000 2.906 187 D HA 0.089 4.728 4.640 -0.000 0.000 0.162 187 D C -0.744 175.565 176.300 0.015 0.000 1.360 187 D CA 0.132 54.143 54.000 0.018 0.000 1.565 187 D CB 0.608 41.415 40.800 0.011 0.000 1.429 187 D HN 0.702 nan 8.370 nan 0.000 0.185 188 D N 2.107 122.515 120.400 0.012 0.000 2.232 188 D HA 0.196 4.836 4.640 -0.000 0.000 0.242 188 D C 0.236 176.549 176.300 0.021 0.000 1.093 188 D CA -0.077 53.930 54.000 0.012 0.000 0.845 188 D CB 2.067 42.869 40.800 0.005 0.000 1.124 188 D HN 0.379 nan 8.370 nan 0.000 0.467 189 Q N 0.034 119.848 119.800 0.024 0.000 2.355 189 Q HA -0.252 4.088 4.340 -0.000 0.000 0.060 189 Q C -1.166 174.869 176.000 0.059 0.000 1.453 189 Q CA 0.510 56.336 55.803 0.037 0.000 0.212 189 Q CB -0.893 27.870 28.738 0.042 0.000 3.945 189 Q HN 0.702 nan 8.270 nan 0.000 0.313 190 I N -1.371 119.242 120.570 0.073 0.000 2.412 190 I HA 0.744 4.914 4.170 -0.000 0.000 0.296 190 I C -0.841 175.376 176.117 0.168 0.000 0.987 190 I CA -1.114 60.237 61.300 0.085 0.000 1.180 190 I CB 1.324 39.342 38.000 0.030 0.000 1.340 190 I HN 0.575 nan 8.210 nan 0.000 0.455 191 Y N 4.361 124.674 120.300 0.022 0.000 2.406 191 Y HA 0.801 5.351 4.550 -0.000 0.000 0.340 191 Y C -0.932 175.001 175.900 0.054 0.000 0.975 191 Y CA -0.775 57.348 58.100 0.037 0.000 1.056 191 Y CB 2.002 40.478 38.460 0.027 0.000 1.210 191 Y HN 0.900 nan 8.280 nan 0.000 0.448 192 A N 3.313 125.794 122.820 -0.566 0.000 2.414 192 A HA 0.797 5.117 4.320 -0.000 0.000 0.306 192 A C -1.193 176.124 177.584 -0.445 0.000 1.054 192 A CA -0.248 51.608 52.037 -0.303 0.000 0.724 192 A CB 1.188 20.171 19.000 -0.029 0.000 1.267 192 A HN 0.985 nan 8.150 nan 0.000 0.418 193 S N 0.854 116.454 115.700 -0.167 0.000 2.571 193 S HA 0.591 5.061 4.470 -0.000 0.000 0.284 193 S C -0.871 173.726 174.600 -0.006 0.000 1.128 193 S CA -0.602 57.543 58.200 -0.090 0.000 0.970 193 S CB 1.223 64.415 63.200 -0.013 0.000 1.039 193 S HN 0.981 nan 8.310 nan 0.000 0.485 194 V N 5.704 125.621 119.914 0.006 0.000 2.427 194 V HA 0.291 4.411 4.120 -0.000 0.000 0.268 194 V C 1.441 177.542 176.094 0.011 0.000 1.046 194 V CA -0.417 61.902 62.300 0.033 0.000 0.970 194 V CB 0.236 32.085 31.823 0.043 0.000 1.001 194 V HN 0.852 nan 8.190 nan 0.000 0.476 195 R N 3.138 123.628 120.500 -0.017 0.000 2.027 195 R HA 0.118 4.458 4.340 -0.000 0.000 0.191 195 R C 0.821 177.114 176.300 -0.011 0.000 1.221 195 R CA 1.023 57.068 56.100 -0.091 0.000 1.133 195 R CB -0.353 29.720 30.300 -0.378 0.000 0.770 195 R HN 0.736 nan 8.270 nan 0.000 0.515 196 S N 1.319 117.043 115.700 0.040 0.000 2.474 196 S HA 0.454 4.924 4.470 -0.000 0.000 0.321 196 S C 0.152 174.826 174.600 0.124 0.000 1.080 196 S CA -0.878 57.372 58.200 0.084 0.000 1.106 196 S CB 0.826 64.087 63.200 0.102 0.000 0.984 196 S HN 0.409 nan 8.310 nan 0.000 0.464 197 I N 2.384 123.001 120.570 0.079 0.000 2.385 197 I HA 0.645 4.815 4.170 -0.000 0.000 0.294 197 I C 0.853 176.997 176.117 0.045 0.000 0.988 197 I CA 0.371 61.709 61.300 0.064 0.000 1.265 197 I CB 0.687 38.708 38.000 0.034 0.000 1.388 197 I HN 1.037 nan 8.210 nan 0.000 0.480 198 G N 5.112 113.939 108.800 0.045 0.000 2.143 198 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.248 198 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.248 198 G C 0.023 174.948 174.900 0.042 0.000 0.991 198 G CA 0.102 45.216 45.100 0.023 0.000 0.689 198 G HN 0.695 nan 8.290 nan 0.000 0.522 199 V N 2.917 122.879 119.914 0.080 0.000 2.450 199 V HA 0.275 4.395 4.120 -0.000 0.000 0.281 199 V C -0.589 175.557 176.094 0.087 0.000 1.019 199 V CA -0.583 61.774 62.300 0.094 0.000 1.062 199 V CB 0.595 32.506 31.823 0.146 0.000 0.979 199 V HN 0.346 nan 8.190 nan 0.000 0.477 200 P HA 0.230 nan 4.420 nan 0.000 0.274 200 P C 0.304 177.651 177.300 0.077 0.000 1.246 200 P CA -0.191 62.942 63.100 0.055 0.000 0.795 200 P CB 1.622 33.346 31.700 0.039 0.000 1.006 201 L N 0.301 121.565 121.223 0.069 0.000 2.600 201 L HA 0.103 4.443 4.340 -0.000 0.000 0.213 201 L C 1.637 178.548 176.870 0.068 0.000 1.045 201 L CA 0.402 55.295 54.840 0.088 0.000 0.863 201 L CB 0.001 42.120 42.059 0.100 0.000 1.189 201 L HN 0.133 nan 8.230 nan 0.000 0.484 202 V N -1.438 118.505 119.914 0.049 0.000 5.082 202 V HA 0.193 4.312 4.120 -0.000 0.000 0.154 202 V C 0.182 176.294 176.094 0.030 0.000 0.918 202 V CA -0.395 61.928 62.300 0.039 0.000 1.435 202 V CB -0.285 31.559 31.823 0.035 0.000 2.319 202 V HN 0.227 nan 8.190 nan 0.000 0.393 203 E N 0.000 120.215 120.200 0.025 0.000 2.725 203 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 203 E CA 0.000 56.412 56.400 0.020 0.000 0.976 203 E CB 0.000 29.711 29.700 0.019 0.000 0.812 203 E HN 0.000 nan 8.360 nan 0.000 0.440