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 2r2i_1_A DATA FIRST_RESID 2 DATA SEQUENCE GNMDSKAVEE LSATECHQWY KKFMTECPSG QLTLYEFKQF FGLKNLSPSA DATA SEQUENCE NKYVEQMFET FDFNKDGYID FMEYVAALSL VLKGKVDQKL RWYFKLYDVD DATA SEQUENCE GNGCIDRGEL LNIIKAIRAI NRCNEAMTAE EFTNMVFDKI DINGDGELSL DATA SEQUENCE EEFMEGVQKD EVLLDILTRS LDLTHIVKLI QNDG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 2 G C 0.000 174.931 174.900 0.052 0.000 0.946 2 G CA 0.000 45.143 45.100 0.072 0.000 0.502 3 N N 0.892 119.617 118.700 0.041 0.000 2.480 3 N HA 0.368 5.108 4.740 0.001 0.000 0.281 3 N C 0.176 175.700 175.510 0.023 0.000 1.381 3 N CA -0.179 52.886 53.050 0.026 0.000 0.903 3 N CB -0.003 38.491 38.487 0.012 0.000 1.274 3 N HN 0.755 nan 8.380 nan 0.000 0.505 4 M N -2.293 117.327 119.600 0.033 0.000 2.569 4 M HA 0.576 5.056 4.480 0.001 0.000 0.279 4 M C -1.747 174.575 176.300 0.037 0.000 1.253 4 M CA -0.999 54.319 55.300 0.030 0.000 0.867 4 M CB 1.902 34.520 32.600 0.031 0.000 1.727 4 M HN -0.119 nan 8.290 nan 0.000 0.467 5 D N 0.803 121.222 120.400 0.032 0.000 2.423 5 D HA 0.345 4.986 4.640 0.001 0.000 0.255 5 D C 0.990 177.315 176.300 0.042 0.000 1.174 5 D CA -0.001 54.020 54.000 0.035 0.000 1.008 5 D CB 0.758 41.575 40.800 0.027 0.000 1.101 5 D HN 0.798 nan 8.370 nan 0.000 0.516 6 S N -0.054 115.671 115.700 0.043 0.000 2.374 6 S HA -0.242 4.229 4.470 0.001 0.000 0.227 6 S C 1.563 176.191 174.600 0.047 0.000 1.037 6 S CA 0.723 58.952 58.200 0.049 0.000 1.024 6 S CB -0.472 62.757 63.200 0.048 0.000 0.861 6 S HN 0.416 nan 8.310 nan 0.000 0.456 7 K N 1.949 122.372 120.400 0.038 0.000 2.097 7 K HA 0.148 4.468 4.320 0.001 0.000 0.206 7 K C 2.522 179.144 176.600 0.038 0.000 1.049 7 K CA 1.282 57.590 56.287 0.035 0.000 0.933 7 K CB -1.057 31.459 32.500 0.027 0.000 0.717 7 K HN 0.535 nan 8.250 nan 0.000 0.442 8 A N 1.049 123.891 122.820 0.037 0.000 1.898 8 A HA -0.106 4.214 4.320 0.001 0.000 0.216 8 A C 2.482 180.101 177.584 0.058 0.000 1.181 8 A CA 1.474 53.533 52.037 0.037 0.000 0.620 8 A CB -0.639 18.378 19.000 0.029 0.000 0.819 8 A HN 0.056 nan 8.150 nan 0.000 0.442 9 V N 0.305 120.260 119.914 0.068 0.000 2.407 9 V HA -0.219 3.902 4.120 0.001 0.000 0.248 9 V C 2.554 178.701 176.094 0.088 0.000 1.055 9 V CA 2.064 64.418 62.300 0.090 0.000 1.049 9 V CB -0.704 31.167 31.823 0.081 0.000 0.662 9 V HN 0.509 nan 8.190 nan 0.000 0.455 10 E N -0.118 120.122 120.200 0.067 0.000 2.077 10 E HA -0.187 4.164 4.350 0.001 0.000 0.193 10 E C 2.341 178.985 176.600 0.072 0.000 0.989 10 E CA 1.030 57.466 56.400 0.060 0.000 0.800 10 E CB -0.160 29.568 29.700 0.048 0.000 0.746 10 E HN 0.584 nan 8.360 nan 0.000 0.452 11 E N 0.662 120.902 120.200 0.067 0.000 2.110 11 E HA -0.112 4.238 4.350 0.001 0.000 0.193 11 E C 2.385 179.046 176.600 0.102 0.000 0.988 11 E CA 0.444 56.883 56.400 0.065 0.000 0.804 11 E CB -0.283 29.440 29.700 0.038 0.000 0.745 11 E HN 0.306 nan 8.360 nan 0.000 0.458 12 L N 0.487 121.793 121.223 0.138 0.000 2.093 12 L HA -0.108 4.233 4.340 0.001 0.000 0.208 12 L C 2.593 179.710 176.870 0.411 0.000 1.085 12 L CA 0.910 55.911 54.840 0.268 0.000 0.755 12 L CB -0.416 41.845 42.059 0.337 0.000 0.904 12 L HN 0.075 nan 8.230 nan 0.000 0.435 13 S N -0.198 115.643 115.700 0.234 0.000 2.419 13 S HA -0.107 4.363 4.470 0.001 0.000 0.233 13 S C 1.734 176.423 174.600 0.149 0.000 1.016 13 S CA 1.201 59.490 58.200 0.148 0.000 0.974 13 S CB -0.002 63.236 63.200 0.064 0.000 0.786 13 S HN 0.452 nan 8.310 nan 0.000 0.492 14 A N 0.227 123.139 122.820 0.154 0.000 2.345 14 A HA 0.361 4.682 4.320 0.001 0.000 0.225 14 A C 0.753 178.437 177.584 0.167 0.000 1.243 14 A CA -0.168 51.948 52.037 0.131 0.000 0.875 14 A CB -0.120 18.933 19.000 0.088 0.000 0.929 14 A HN 0.398 nan 8.150 nan 0.000 0.502 15 T N 2.156 116.866 114.554 0.259 0.000 2.851 15 T HA 0.226 4.576 4.350 0.001 0.000 0.298 15 T C 0.056 174.964 174.700 0.346 0.000 0.977 15 T CA -0.189 62.056 62.100 0.240 0.000 1.126 15 T CB 0.548 69.490 68.868 0.124 0.000 0.916 15 T HN 0.514 nan 8.240 nan 0.000 0.529 16 E N 0.990 121.327 120.200 0.227 0.000 2.481 16 E HA -0.057 4.294 4.350 0.001 0.000 0.263 16 E C 1.196 178.028 176.600 0.387 0.000 0.992 16 E CA -0.422 56.127 56.400 0.249 0.000 0.938 16 E CB 0.342 30.157 29.700 0.193 0.000 0.933 16 E HN 0.732 nan 8.360 nan 0.000 0.453 17 C N 3.902 123.399 119.300 0.329 0.000 2.401 17 C HA -0.222 4.239 4.460 0.001 0.000 0.276 17 C C 2.418 177.657 174.990 0.416 0.000 1.233 17 C CA 1.207 60.431 59.018 0.344 0.000 1.753 17 C CB -1.052 26.785 27.740 0.162 0.000 2.029 17 C HN 0.885 nan 8.230 nan 0.000 0.478 18 H N -0.468 118.749 119.070 0.246 0.000 2.390 18 H HA -0.153 4.403 4.556 0.001 0.000 0.298 18 H C 2.187 177.673 175.328 0.264 0.000 1.106 18 H CA 2.073 58.269 56.048 0.246 0.000 1.297 18 H CB -0.115 29.740 29.762 0.155 0.000 1.375 18 H HN 0.541 nan 8.280 nan 0.000 0.509 19 Q N -0.023 119.833 119.800 0.093 0.000 2.050 19 Q HA -0.182 4.158 4.340 0.001 0.000 0.202 19 Q C 2.280 178.278 176.000 -0.003 0.000 0.980 19 Q CA 1.430 57.189 55.803 -0.073 0.000 0.840 19 Q CB -0.723 27.931 28.738 -0.140 0.000 0.898 19 Q HN 0.614 nan 8.270 nan 0.000 0.424 20 W N -0.382 121.025 121.300 0.179 0.000 2.358 20 W HA -0.195 4.465 4.660 0.000 0.000 0.303 20 W C 2.197 179.024 176.519 0.514 0.000 1.208 20 W CA 0.788 58.333 57.345 0.332 0.000 1.274 20 W CB -0.740 28.896 29.460 0.294 0.000 1.138 20 W HN 0.202 nan 8.180 nan 0.000 0.515 21 Y N 1.329 121.948 120.300 0.531 0.000 2.200 21 Y HA -0.178 4.373 4.550 0.001 0.000 0.290 21 Y C 2.515 178.542 175.900 0.212 0.000 1.137 21 Y CA 1.969 60.337 58.100 0.448 0.000 1.163 21 Y CB -0.616 38.054 38.460 0.351 0.000 0.988 21 Y HN -0.126 nan 8.280 nan 0.000 0.518 22 K N 0.434 120.880 120.400 0.076 0.000 2.057 22 K HA -0.247 4.074 4.320 0.001 0.000 0.207 22 K C 2.323 178.888 176.600 -0.057 0.000 1.049 22 K CA 1.795 58.017 56.287 -0.109 0.000 0.931 22 K CB -0.196 32.118 32.500 -0.309 0.000 0.714 22 K HN 0.227 nan 8.250 nan 0.000 0.440 23 K N -0.140 120.293 120.400 0.055 0.000 2.026 23 K HA -0.186 4.135 4.320 0.001 0.000 0.208 23 K C 2.071 178.812 176.600 0.235 0.000 1.048 23 K CA 1.465 57.830 56.287 0.129 0.000 0.929 23 K CB -0.299 32.287 32.500 0.144 0.000 0.713 23 K HN 0.142 nan 8.250 nan 0.000 0.439 24 F N 1.641 121.625 119.950 0.055 0.000 2.069 24 F HA -0.214 4.313 4.527 0.001 0.000 0.298 24 F C 1.958 177.482 175.800 -0.460 0.000 1.113 24 F CA 1.533 59.250 58.000 -0.471 0.000 1.214 24 F CB -0.298 38.133 39.000 -0.948 0.000 0.978 24 F HN 0.004 nan 8.300 nan 0.000 0.474 25 M N 0.028 119.163 119.600 -0.775 0.000 2.279 25 M HA -0.133 4.348 4.480 0.001 0.000 0.264 25 M C 2.021 178.023 176.300 -0.496 0.000 1.062 25 M CA 1.615 56.415 55.300 -0.833 0.000 1.099 25 M CB -1.862 30.330 32.600 -0.679 0.000 1.394 25 M HN 0.166 nan 8.290 nan 0.000 0.426 26 T N 0.076 114.445 114.554 -0.308 0.000 2.896 26 T HA -0.070 4.280 4.350 0.001 0.000 0.263 26 T C 1.741 176.337 174.700 -0.174 0.000 1.050 26 T CA 1.094 63.078 62.100 -0.193 0.000 1.140 26 T CB 0.025 68.826 68.868 -0.111 0.000 0.877 26 T HN 0.463 nan 8.240 nan 0.000 0.457 27 E N -0.461 119.643 120.200 -0.160 0.000 2.318 27 E HA 0.060 4.411 4.350 0.001 0.000 0.193 27 E C 0.101 176.587 176.600 -0.191 0.000 0.998 27 E CA 0.304 56.645 56.400 -0.097 0.000 0.859 27 E CB 0.322 30.075 29.700 0.088 0.000 0.812 27 E HN 0.317 nan 8.360 nan 0.000 0.492 28 C N 2.417 121.474 119.300 -0.405 0.000 2.787 28 C HA 0.234 4.694 4.460 0.001 0.000 0.265 28 C C -1.399 173.277 174.990 -0.523 0.000 1.190 28 C CA -1.354 57.393 59.018 -0.451 0.000 1.616 28 C CB 0.246 27.628 27.740 -0.597 0.000 1.732 28 C HN 0.285 nan 8.230 nan 0.000 0.433 29 P HA -0.145 nan 4.420 nan 0.000 0.221 29 P C 1.478 178.613 177.300 -0.274 0.000 1.145 29 P CA 1.649 64.571 63.100 -0.297 0.000 0.795 29 P CB 0.110 31.694 31.700 -0.195 0.000 0.775 30 S N -1.188 114.372 115.700 -0.232 0.000 2.515 30 S HA 0.127 4.597 4.470 0.001 0.000 0.231 30 S C 1.743 176.238 174.600 -0.175 0.000 0.987 30 S CA 0.743 58.839 58.200 -0.174 0.000 0.936 30 S CB -1.565 61.559 63.200 -0.127 0.000 0.766 30 S HN 0.332 nan 8.310 nan 0.000 0.528 31 G N 0.303 108.924 108.800 -0.298 0.000 2.153 31 G HA2 -0.232 3.729 3.960 0.001 0.000 0.252 31 G HA3 -0.232 3.729 3.960 0.001 0.000 0.252 31 G C -0.248 174.760 174.900 0.181 0.000 0.994 31 G CA 0.407 45.386 45.100 -0.202 0.000 0.698 31 G HN 0.670 nan 8.290 nan 0.000 0.521 32 Q N -1.423 118.442 119.800 0.108 0.000 2.456 32 Q HA 0.791 5.131 4.340 0.001 0.000 0.283 32 Q C -0.827 175.361 176.000 0.314 0.000 1.084 32 Q CA -0.897 55.052 55.803 0.243 0.000 0.801 32 Q CB 2.401 31.155 28.738 0.026 0.000 1.434 32 Q HN 0.222 nan 8.270 nan 0.000 0.419 33 L N 1.234 122.703 121.223 0.411 0.000 2.409 33 L HA 0.488 4.828 4.340 0.001 0.000 0.272 33 L C 0.071 177.273 176.870 0.554 0.000 0.980 33 L CA -0.594 54.500 54.840 0.424 0.000 0.826 33 L CB 2.226 44.529 42.059 0.407 0.000 1.268 33 L HN 0.788 nan 8.230 nan 0.000 0.407 34 T N -0.932 113.867 114.554 0.410 0.000 2.810 34 T HA 0.212 4.562 4.350 0.001 0.000 0.277 34 T C 0.927 175.595 174.700 -0.054 0.000 0.973 34 T CA -0.626 61.594 62.100 0.200 0.000 0.949 34 T CB 1.020 69.943 68.868 0.093 0.000 1.075 34 T HN 0.437 nan 8.240 nan 0.000 0.537 35 L N 0.037 120.845 121.223 -0.690 0.000 2.046 35 L HA 0.023 4.363 4.340 0.001 0.000 0.208 35 L C 2.290 179.051 176.870 -0.181 0.000 1.077 35 L CA 1.699 55.913 54.840 -1.043 0.000 0.747 35 L CB -1.540 39.862 42.059 -1.095 0.000 0.896 35 L HN 0.811 nan 8.230 nan 0.000 0.432 36 Y N 0.860 121.072 120.300 -0.147 0.000 2.145 36 Y HA -0.247 4.304 4.550 0.001 0.000 0.286 36 Y C 2.434 178.387 175.900 0.089 0.000 1.145 36 Y CA 2.264 60.358 58.100 -0.010 0.000 1.148 36 Y CB -0.247 38.206 38.460 -0.012 0.000 0.981 36 Y HN 0.408 nan 8.280 nan 0.000 0.507 37 E N -1.021 119.238 120.200 0.100 0.000 2.150 37 E HA -0.207 4.143 4.350 0.001 0.000 0.193 37 E C 1.968 178.661 176.600 0.155 0.000 0.985 37 E CA 1.144 57.592 56.400 0.080 0.000 0.814 37 E CB -0.477 29.323 29.700 0.166 0.000 0.752 37 E HN 0.536 nan 8.360 nan 0.000 0.466 38 F N 2.165 122.182 119.950 0.112 0.000 2.134 38 F HA -0.191 4.337 4.527 0.001 0.000 0.299 38 F C 1.855 177.837 175.800 0.303 0.000 1.097 38 F CA 1.536 59.714 58.000 0.297 0.000 1.264 38 F CB 0.109 39.348 39.000 0.398 0.000 1.001 38 F HN -0.210 nan 8.300 nan 0.000 0.479 39 K N -0.132 120.454 120.400 0.310 0.000 2.057 39 K HA -0.198 4.123 4.320 0.001 0.000 0.207 39 K C 2.141 178.738 176.600 -0.004 0.000 1.049 39 K CA 1.837 58.214 56.287 0.150 0.000 0.931 39 K CB -0.341 32.193 32.500 0.056 0.000 0.714 39 K HN 0.434 nan 8.250 nan 0.000 0.440 40 Q N -0.117 119.609 119.800 -0.124 0.000 2.050 40 Q HA -0.168 4.173 4.340 0.001 0.000 0.202 40 Q C 2.017 177.986 176.000 -0.052 0.000 0.980 40 Q CA 1.519 57.244 55.803 -0.130 0.000 0.840 40 Q CB -0.197 28.427 28.738 -0.189 0.000 0.898 40 Q HN 0.225 nan 8.270 nan 0.000 0.424 41 F N -0.008 119.813 119.950 -0.215 0.000 2.126 41 F HA -0.204 4.324 4.527 0.001 0.000 0.299 41 F C 1.253 176.792 175.800 -0.434 0.000 1.096 41 F CA 1.346 59.133 58.000 -0.355 0.000 1.255 41 F CB 0.029 38.727 39.000 -0.503 0.000 0.997 41 F HN -0.016 nan 8.300 nan 0.000 0.479 42 F N 0.289 120.196 119.950 -0.071 0.000 2.727 42 F HA 0.334 4.861 4.527 0.001 0.000 0.302 42 F C 1.633 177.373 175.800 -0.100 0.000 1.097 42 F CA 0.333 58.247 58.000 -0.143 0.000 1.330 42 F CB -0.433 38.427 39.000 -0.234 0.000 1.084 42 F HN 0.051 nan 8.300 nan 0.000 0.578 43 G N 1.096 109.916 108.800 0.034 0.000 2.272 43 G HA2 -0.271 3.689 3.960 0.001 0.000 0.280 43 G HA3 -0.271 3.689 3.960 0.001 0.000 0.280 43 G C 0.172 175.112 174.900 0.066 0.000 1.067 43 G CA 0.006 45.121 45.100 0.025 0.000 0.902 43 G HN 0.237 nan 8.290 nan 0.000 0.500 44 L N -0.092 121.184 121.223 0.087 0.000 3.017 44 L HA 0.336 4.676 4.340 0.001 0.000 0.255 44 L C 1.405 178.334 176.870 0.098 0.000 1.247 44 L CA 0.138 55.047 54.840 0.115 0.000 1.038 44 L CB -0.037 42.130 42.059 0.180 0.000 1.380 44 L HN 0.602 nan 8.230 nan 0.000 0.548 45 K N -1.690 118.745 120.400 0.057 0.000 2.177 45 K HA 0.398 4.719 4.320 0.001 0.000 0.238 45 K C -0.041 176.600 176.600 0.068 0.000 1.015 45 K CA -0.825 55.498 56.287 0.059 0.000 0.922 45 K CB 0.547 33.060 32.500 0.023 0.000 1.127 45 K HN -0.072 nan 8.250 nan 0.000 0.469 46 N N -0.213 118.533 118.700 0.078 0.000 2.735 46 N HA -0.174 4.566 4.740 0.001 0.000 0.248 46 N C -0.772 174.777 175.510 0.065 0.000 1.083 46 N CA 0.704 53.795 53.050 0.068 0.000 0.703 46 N CB -1.365 37.156 38.487 0.057 0.000 1.005 46 N HN 0.511 nan 8.380 nan 0.000 0.550 47 L N 0.338 121.606 121.223 0.075 0.000 2.439 47 L HA 0.290 4.630 4.340 0.001 0.000 0.259 47 L C 1.483 178.394 176.870 0.068 0.000 1.129 47 L CA -0.599 54.287 54.840 0.077 0.000 0.803 47 L CB 0.757 42.876 42.059 0.099 0.000 1.161 47 L HN 0.227 nan 8.230 nan 0.000 0.462 48 S N 0.356 116.094 115.700 0.064 0.000 2.580 48 S HA 0.111 4.581 4.470 0.001 0.000 0.266 48 S C -1.915 172.719 174.600 0.058 0.000 1.354 48 S CA -0.893 57.339 58.200 0.053 0.000 1.008 48 S CB 0.526 63.753 63.200 0.046 0.000 0.898 48 S HN 0.413 nan 8.310 nan 0.000 0.555 49 P HA -0.106 nan 4.420 nan 0.000 0.216 49 P C 1.853 179.187 177.300 0.056 0.000 1.153 49 P CA 1.561 64.689 63.100 0.047 0.000 0.858 49 P CB -0.145 31.576 31.700 0.035 0.000 0.789 50 S N -1.050 114.682 115.700 0.053 0.000 2.355 50 S HA -0.137 4.334 4.470 0.001 0.000 0.222 50 S C 2.000 176.659 174.600 0.099 0.000 1.031 50 S CA 1.384 59.620 58.200 0.059 0.000 0.993 50 S CB -1.093 62.127 63.200 0.034 0.000 0.859 50 S HN 0.058 nan 8.310 nan 0.000 0.453 51 A N 1.454 124.337 122.820 0.104 0.000 1.902 51 A HA -0.117 4.204 4.320 0.001 0.000 0.217 51 A C 1.959 179.658 177.584 0.191 0.000 1.181 51 A CA 2.058 54.194 52.037 0.166 0.000 0.623 51 A CB -1.255 17.825 19.000 0.133 0.000 0.818 51 A HN 0.698 nan 8.150 nan 0.000 0.443 52 N N -0.389 118.388 118.700 0.129 0.000 2.120 52 N HA -0.203 4.537 4.740 0.001 0.000 0.188 52 N C 1.688 177.257 175.510 0.098 0.000 1.024 52 N CA 1.910 55.025 53.050 0.108 0.000 0.852 52 N CB -0.194 38.342 38.487 0.082 0.000 1.003 52 N HN 0.318 nan 8.380 nan 0.000 0.424 53 K N -0.315 120.145 120.400 0.101 0.000 2.097 53 K HA -0.155 4.165 4.320 0.001 0.000 0.206 53 K C 2.000 178.672 176.600 0.121 0.000 1.049 53 K CA 1.325 57.665 56.287 0.088 0.000 0.933 53 K CB -0.814 31.734 32.500 0.080 0.000 0.717 53 K HN 0.487 nan 8.250 nan 0.000 0.442 54 Y N -0.276 120.040 120.300 0.028 0.000 2.181 54 Y HA -0.198 4.353 4.550 0.001 0.000 0.288 54 Y C 1.712 177.634 175.900 0.037 0.000 1.146 54 Y CA 1.469 59.585 58.100 0.026 0.000 1.164 54 Y CB -0.030 38.451 38.460 0.035 0.000 0.982 54 Y HN -0.128 nan 8.280 nan 0.000 0.515 55 V N 1.070 120.945 119.914 -0.066 0.000 2.332 55 V HA -0.332 3.789 4.120 0.001 0.000 0.248 55 V C 2.335 178.359 176.094 -0.118 0.000 1.055 55 V CA 2.340 64.574 62.300 -0.109 0.000 1.038 55 V CB -0.755 31.126 31.823 0.097 0.000 0.651 55 V HN 0.533 nan 8.190 nan 0.000 0.450 56 E N -0.169 119.996 120.200 -0.059 0.000 2.058 56 E HA -0.284 4.066 4.350 0.001 0.000 0.194 56 E C 2.280 178.846 176.600 -0.057 0.000 0.997 56 E CA 1.653 58.016 56.400 -0.062 0.000 0.801 56 E CB -0.121 29.561 29.700 -0.031 0.000 0.746 56 E HN 0.678 nan 8.360 nan 0.000 0.450 57 Q N -0.317 119.438 119.800 -0.075 0.000 2.224 57 Q HA -0.160 4.180 4.340 0.001 0.000 0.203 57 Q C 2.098 177.971 176.000 -0.212 0.000 0.970 57 Q CA 1.281 57.030 55.803 -0.090 0.000 0.865 57 Q CB -0.070 28.652 28.738 -0.027 0.000 0.922 57 Q HN 0.330 nan 8.270 nan 0.000 0.445 58 M N -0.064 119.338 119.600 -0.330 0.000 2.099 58 M HA -0.147 4.333 4.480 0.001 0.000 0.262 58 M C 1.776 177.777 176.300 -0.499 0.000 1.067 58 M CA 1.384 56.382 55.300 -0.504 0.000 1.124 58 M CB -0.212 32.075 32.600 -0.521 0.000 1.353 58 M HN 0.194 nan 8.290 nan 0.000 0.410 59 F N 1.047 120.682 119.950 -0.525 0.000 2.069 59 F HA -0.250 4.277 4.527 0.001 0.000 0.298 59 F C 1.960 177.554 175.800 -0.343 0.000 1.113 59 F CA 2.323 59.983 58.000 -0.566 0.000 1.214 59 F CB -0.415 38.206 39.000 -0.630 0.000 0.978 59 F HN 0.255 nan 8.300 nan 0.000 0.474 60 E N -0.704 119.424 120.200 -0.119 0.000 2.110 60 E HA -0.195 4.155 4.350 0.001 0.000 0.193 60 E C 2.099 178.562 176.600 -0.228 0.000 0.988 60 E CA 1.768 58.087 56.400 -0.134 0.000 0.804 60 E CB -0.479 29.201 29.700 -0.034 0.000 0.745 60 E HN 0.416 nan 8.360 nan 0.000 0.458 61 T N 0.723 115.081 114.554 -0.326 0.000 2.746 61 T HA -0.117 4.233 4.350 0.001 0.000 0.267 61 T C 1.454 175.988 174.700 -0.277 0.000 1.039 61 T CA 1.058 62.946 62.100 -0.353 0.000 1.142 61 T CB -0.282 68.248 68.868 -0.563 0.000 0.866 61 T HN 0.182 nan 8.240 nan 0.000 0.444 62 F N 0.844 120.618 119.950 -0.293 0.000 2.710 62 F HA 0.115 4.643 4.527 0.001 0.000 0.298 62 F C 1.188 176.518 175.800 -0.784 0.000 1.137 62 F CA -0.345 57.337 58.000 -0.531 0.000 1.444 62 F CB 0.162 38.841 39.000 -0.535 0.000 1.111 62 F HN 0.007 nan 8.300 nan 0.000 0.580 63 D N 0.782 120.922 120.400 -0.433 0.000 2.551 63 D HA 0.001 4.641 4.640 0.001 0.000 0.223 63 D C 1.091 177.336 176.300 -0.093 0.000 1.144 63 D CA 0.068 53.831 54.000 -0.396 0.000 1.025 63 D CB -0.610 39.934 40.800 -0.428 0.000 1.085 63 D HN 0.221 nan 8.370 nan 0.000 0.506 64 F N 1.225 121.099 119.950 -0.128 0.000 2.091 64 F HA -0.290 4.237 4.527 0.001 0.000 0.299 64 F C 2.144 177.898 175.800 -0.076 0.000 1.103 64 F CA 0.823 58.764 58.000 -0.099 0.000 1.228 64 F CB -0.185 38.756 39.000 -0.097 0.000 0.984 64 F HN 0.330 nan 8.300 nan 0.000 0.477 65 N N 0.358 119.136 118.700 0.129 0.000 2.370 65 N HA -0.068 4.673 4.740 0.001 0.000 0.198 65 N C -0.033 175.505 175.510 0.047 0.000 1.156 65 N CA 0.238 53.331 53.050 0.071 0.000 0.839 65 N CB -0.282 38.240 38.487 0.058 0.000 0.989 65 N HN -0.061 nan 8.380 nan 0.000 0.468 66 K N 0.467 120.885 120.400 0.030 0.000 3.071 66 K HA -0.177 4.144 4.320 0.001 0.000 0.262 66 K C -0.203 176.419 176.600 0.036 0.000 0.977 66 K CA 1.145 57.443 56.287 0.017 0.000 0.721 66 K CB -1.678 30.832 32.500 0.018 0.000 1.293 66 K HN 0.699 nan 8.250 nan 0.000 0.475 67 D N -1.720 118.718 120.400 0.063 0.000 2.349 67 D HA 0.205 4.845 4.640 0.001 0.000 0.214 67 D C 1.220 177.568 176.300 0.079 0.000 1.063 67 D CA 0.569 54.635 54.000 0.111 0.000 0.847 67 D CB 0.061 40.972 40.800 0.185 0.000 0.933 67 D HN 0.344 nan 8.370 nan 0.000 0.513 68 G N -0.735 108.077 108.800 0.021 0.000 2.175 68 G HA2 -0.242 3.718 3.960 0.001 0.000 0.244 68 G HA3 -0.242 3.718 3.960 0.001 0.000 0.244 68 G C -0.302 174.509 174.900 -0.149 0.000 0.982 68 G CA 0.188 45.237 45.100 -0.085 0.000 0.641 68 G HN 0.391 nan 8.290 nan 0.000 0.527 69 Y N -0.867 119.542 120.300 0.180 0.000 2.576 69 Y HA 0.732 5.283 4.550 0.001 0.000 0.346 69 Y C 0.387 176.271 175.900 -0.027 0.000 1.018 69 Y CA -1.294 56.929 58.100 0.205 0.000 1.050 69 Y CB 1.578 40.124 38.460 0.144 0.000 1.280 69 Y HN 0.037 nan 8.280 nan 0.000 0.474 70 I N 3.362 124.022 120.570 0.151 0.000 2.359 70 I HA 0.184 4.354 4.170 0.001 0.000 0.284 70 I C -0.872 175.276 176.117 0.051 0.000 1.018 70 I CA -0.636 60.611 61.300 -0.088 0.000 1.173 70 I CB 0.581 38.487 38.000 -0.156 0.000 1.326 70 I HN 0.682 nan 8.210 nan 0.000 0.462 71 D N 5.112 125.518 120.400 0.010 0.000 2.451 71 D HA 0.066 4.706 4.640 0.001 0.000 0.259 71 D C 1.158 177.512 176.300 0.090 0.000 1.201 71 D CA -0.534 53.528 54.000 0.103 0.000 1.028 71 D CB 0.397 41.222 40.800 0.042 0.000 1.095 71 D HN 0.461 nan 8.370 nan 0.000 0.539 72 F N -1.624 118.464 119.950 0.230 0.000 2.192 72 F HA -0.152 4.375 4.527 0.001 0.000 0.301 72 F C 2.202 178.163 175.800 0.268 0.000 1.079 72 F CA 0.935 59.156 58.000 0.368 0.000 1.303 72 F CB -0.549 38.697 39.000 0.410 0.000 1.024 72 F HN 0.154 nan 8.300 nan 0.000 0.494 73 M N 0.452 119.657 119.600 -0.659 0.000 2.193 73 M HA -0.102 4.378 4.480 0.001 0.000 0.265 73 M C 2.099 178.248 176.300 -0.253 0.000 1.071 73 M CA 1.592 56.620 55.300 -0.452 0.000 1.140 73 M CB -0.173 32.065 32.600 -0.605 0.000 1.369 73 M HN 0.227 nan 8.290 nan 0.000 0.423 74 E N -0.949 119.072 120.200 -0.300 0.000 2.208 74 E HA -0.218 4.133 4.350 0.001 0.000 0.193 74 E C 1.622 177.969 176.600 -0.422 0.000 0.988 74 E CA 1.026 57.143 56.400 -0.472 0.000 0.828 74 E CB -0.164 29.193 29.700 -0.572 0.000 0.763 74 E HN 0.504 nan 8.360 nan 0.000 0.478 75 Y N 1.577 121.647 120.300 -0.383 0.000 2.114 75 Y HA -0.245 4.305 4.550 0.001 0.000 0.284 75 Y C 2.302 178.016 175.900 -0.310 0.000 1.143 75 Y CA 1.705 59.576 58.100 -0.382 0.000 1.135 75 Y CB -0.286 37.893 38.460 -0.467 0.000 0.980 75 Y HN -0.030 nan 8.280 nan 0.000 0.499 76 V N -1.310 118.549 119.914 -0.092 0.000 2.667 76 V HA -0.047 4.073 4.120 0.001 0.000 0.252 76 V C 2.246 178.144 176.094 -0.326 0.000 1.065 76 V CA 1.451 63.627 62.300 -0.207 0.000 1.083 76 V CB -1.669 30.081 31.823 -0.121 0.000 0.692 76 V HN 0.415 nan 8.190 nan 0.000 0.468 77 A N 0.839 123.474 122.820 -0.308 0.000 1.897 77 A HA 0.179 4.500 4.320 0.001 0.000 0.215 77 A C 2.488 179.854 177.584 -0.364 0.000 1.181 77 A CA 2.004 53.859 52.037 -0.303 0.000 0.620 77 A CB -0.980 17.993 19.000 -0.044 0.000 0.821 77 A HN 0.873 nan 8.150 nan 0.000 0.443 78 A N -0.125 122.379 122.820 -0.527 0.000 1.877 78 A HA -0.042 4.279 4.320 0.001 0.000 0.216 78 A C 2.123 179.238 177.584 -0.782 0.000 1.186 78 A CA 1.473 53.004 52.037 -0.843 0.000 0.620 78 A CB -0.634 17.555 19.000 -1.352 0.000 0.822 78 A HN 0.459 nan 8.150 nan 0.000 0.443 79 L N -0.245 120.543 121.223 -0.725 0.000 2.201 79 L HA -0.129 4.211 4.340 0.001 0.000 0.212 79 L C 2.610 179.228 176.870 -0.420 0.000 1.105 79 L CA 1.150 55.597 54.840 -0.655 0.000 0.775 79 L CB -0.324 41.300 42.059 -0.726 0.000 0.913 79 L HN 0.308 nan 8.230 nan 0.000 0.440 80 S N -0.227 115.254 115.700 -0.364 0.000 2.447 80 S HA -0.064 4.406 4.470 0.001 0.000 0.233 80 S C 1.875 176.456 174.600 -0.031 0.000 1.006 80 S CA 0.953 59.012 58.200 -0.236 0.000 0.957 80 S CB 0.006 62.889 63.200 -0.529 0.000 0.773 80 S HN 0.338 nan 8.310 nan 0.000 0.507 81 L N 0.130 121.282 121.223 -0.117 0.000 2.253 81 L HA 0.091 4.431 4.340 0.001 0.000 0.205 81 L C 2.053 178.904 176.870 -0.033 0.000 1.078 81 L CA 0.524 55.353 54.840 -0.017 0.000 0.805 81 L CB -0.182 41.790 42.059 -0.145 0.000 0.963 81 L HN 0.184 nan 8.230 nan 0.000 0.459 82 V N -0.041 119.771 119.914 -0.170 0.000 2.488 82 V HA -0.115 4.005 4.120 0.001 0.000 0.246 82 V C 1.201 177.200 176.094 -0.158 0.000 1.046 82 V CA 0.706 62.907 62.300 -0.165 0.000 1.053 82 V CB -0.222 31.407 31.823 -0.324 0.000 0.679 82 V HN 0.078 nan 8.190 nan 0.000 0.458 83 L N 0.000 121.101 121.223 -0.204 0.000 2.468 83 L HA 0.262 4.602 4.340 0.001 0.000 0.254 83 L C 0.625 177.478 176.870 -0.028 0.000 1.171 83 L CA -0.154 54.603 54.840 -0.138 0.000 0.809 83 L CB 0.016 41.962 42.059 -0.188 0.000 1.155 83 L HN 0.147 nan 8.230 nan 0.000 0.473 84 K N 0.418 120.824 120.400 0.009 0.000 2.412 84 K HA 0.442 4.763 4.320 0.001 0.000 0.281 84 K C 0.114 176.749 176.600 0.058 0.000 1.027 84 K CA 0.304 56.613 56.287 0.036 0.000 0.989 84 K CB 0.355 32.880 32.500 0.043 0.000 0.935 84 K HN 0.831 nan 8.250 nan 0.000 0.475 85 G N 2.149 110.992 108.800 0.073 0.000 2.772 85 G HA2 0.233 4.194 3.960 0.001 0.000 0.284 85 G HA3 0.233 4.194 3.960 0.001 0.000 0.284 85 G C -1.374 173.566 174.900 0.067 0.000 1.217 85 G CA -0.729 44.428 45.100 0.095 0.000 0.831 85 G HN 0.377 nan 8.290 nan 0.000 0.523 86 K N 0.819 121.250 120.400 0.053 0.000 2.248 86 K HA 0.402 4.722 4.320 0.001 0.000 0.281 86 K C 1.122 177.694 176.600 -0.047 0.000 1.054 86 K CA -0.549 55.734 56.287 -0.007 0.000 0.903 86 K CB 2.337 34.817 32.500 -0.033 0.000 1.077 86 K HN 0.143 nan 8.250 nan 0.000 0.474 87 V N 2.862 122.762 119.914 -0.023 0.000 2.392 87 V HA -0.329 3.792 4.120 0.001 0.000 0.249 87 V C 2.422 178.473 176.094 -0.071 0.000 1.059 87 V CA 2.698 64.985 62.300 -0.021 0.000 1.051 87 V CB -0.905 30.911 31.823 -0.012 0.000 0.658 87 V HN 1.007 nan 8.190 nan 0.000 0.455 88 D N -1.113 119.231 120.400 -0.093 0.000 2.097 88 D HA -0.273 4.368 4.640 0.001 0.000 0.195 88 D C 2.010 178.171 176.300 -0.231 0.000 0.989 88 D CA 1.733 55.660 54.000 -0.121 0.000 0.827 88 D CB -0.435 40.308 40.800 -0.095 0.000 0.966 88 D HN 0.657 nan 8.370 nan 0.000 0.456 89 Q N -0.567 119.021 119.800 -0.355 0.000 2.123 89 Q HA -0.045 4.296 4.340 0.001 0.000 0.199 89 Q C 2.395 177.673 176.000 -1.203 0.000 0.966 89 Q CA 0.990 56.324 55.803 -0.781 0.000 0.845 89 Q CB -0.003 28.244 28.738 -0.819 0.000 0.907 89 Q HN 0.439 nan 8.270 nan 0.000 0.439 90 K N 0.340 120.377 120.400 -0.605 0.000 2.211 90 K HA -0.128 4.192 4.320 0.001 0.000 0.203 90 K C 1.898 178.560 176.600 0.103 0.000 1.050 90 K CA 0.536 56.727 56.287 -0.161 0.000 0.945 90 K CB -0.005 32.613 32.500 0.196 0.000 0.732 90 K HN 0.056 nan 8.250 nan 0.000 0.451 91 L N 1.314 122.554 121.223 0.028 0.000 2.012 91 L HA -0.199 4.142 4.340 0.001 0.000 0.210 91 L C 2.154 179.202 176.870 0.296 0.000 1.073 91 L CA 1.732 56.715 54.840 0.238 0.000 0.748 91 L CB -0.321 41.809 42.059 0.119 0.000 0.891 91 L HN 0.060 nan 8.230 nan 0.000 0.431 92 R N -2.103 118.400 120.500 0.004 0.000 2.115 92 R HA -0.184 4.157 4.340 0.001 0.000 0.230 92 R C 2.039 178.463 176.300 0.208 0.000 1.111 92 R CA 1.414 57.534 56.100 0.033 0.000 0.976 92 R CB -0.335 29.899 30.300 -0.111 0.000 0.870 92 R HN 0.381 nan 8.270 nan 0.000 0.445 93 W N -0.624 120.745 121.300 0.116 0.000 2.436 93 W HA -0.023 4.637 4.660 0.001 0.000 0.284 93 W C 1.660 178.149 176.519 -0.051 0.000 1.225 93 W CA 0.179 57.527 57.345 0.005 0.000 1.271 93 W CB -1.050 28.388 29.460 -0.036 0.000 1.114 93 W HN 0.111 nan 8.180 nan 0.000 0.559 94 Y N -0.808 119.616 120.300 0.206 0.000 2.263 94 Y HA -0.216 4.334 4.550 0.001 0.000 0.292 94 Y C 2.507 178.307 175.900 -0.166 0.000 1.130 94 Y CA 1.699 59.810 58.100 0.017 0.000 1.179 94 Y CB -1.054 37.553 38.460 0.245 0.000 0.998 94 Y HN -0.178 nan 8.280 nan 0.000 0.532 95 F N 1.179 121.071 119.950 -0.095 0.000 2.095 95 F HA -0.244 4.283 4.527 0.001 0.000 0.298 95 F C 2.056 177.740 175.800 -0.193 0.000 1.104 95 F CA 1.771 59.522 58.000 -0.416 0.000 1.232 95 F CB -0.295 38.426 39.000 -0.465 0.000 0.987 95 F HN -0.156 nan 8.300 nan 0.000 0.475 96 K N 0.190 120.660 120.400 0.117 0.000 2.147 96 K HA -0.175 4.145 4.320 0.001 0.000 0.205 96 K C 2.202 178.675 176.600 -0.211 0.000 1.049 96 K CA 1.437 57.721 56.287 -0.005 0.000 0.936 96 K CB -0.420 32.088 32.500 0.013 0.000 0.722 96 K HN 0.400 nan 8.250 nan 0.000 0.446 97 L N -0.019 121.040 121.223 -0.274 0.000 2.072 97 L HA -0.175 4.166 4.340 0.001 0.000 0.205 97 L C 1.962 178.645 176.870 -0.311 0.000 1.079 97 L CA 1.320 55.950 54.840 -0.350 0.000 0.752 97 L CB -0.135 41.672 42.059 -0.420 0.000 0.906 97 L HN 0.153 nan 8.230 nan 0.000 0.436 98 Y N -0.573 119.605 120.300 -0.203 0.000 2.293 98 Y HA -0.181 4.370 4.550 0.001 0.000 0.291 98 Y C 1.156 176.887 175.900 -0.281 0.000 1.137 98 Y CA 0.543 58.509 58.100 -0.224 0.000 1.202 98 Y CB -0.589 37.693 38.460 -0.298 0.000 0.990 98 Y HN 0.203 nan 8.280 nan 0.000 0.537 99 D N 0.515 120.762 120.400 -0.256 0.000 2.545 99 D HA 0.048 4.689 4.640 0.001 0.000 0.227 99 D C 1.192 177.416 176.300 -0.125 0.000 1.150 99 D CA 0.173 54.036 54.000 -0.230 0.000 1.046 99 D CB 0.167 40.806 40.800 -0.268 0.000 1.098 99 D HN -0.006 nan 8.370 nan 0.000 0.502 100 V N 2.366 122.233 119.914 -0.078 0.000 2.282 100 V HA -0.280 3.841 4.120 0.001 0.000 0.249 100 V C 2.039 178.102 176.094 -0.050 0.000 1.057 100 V CA 2.221 64.486 62.300 -0.058 0.000 1.032 100 V CB -0.530 31.277 31.823 -0.027 0.000 0.645 100 V HN 0.622 nan 8.190 nan 0.000 0.447 101 D N 0.145 120.523 120.400 -0.036 0.000 2.340 101 D HA 0.123 4.764 4.640 0.001 0.000 0.220 101 D C 1.536 177.823 176.300 -0.021 0.000 1.039 101 D CA 0.736 54.722 54.000 -0.023 0.000 0.866 101 D CB -0.217 40.577 40.800 -0.011 0.000 0.913 101 D HN 0.542 nan 8.370 nan 0.000 0.523 102 G N 2.164 110.945 108.800 -0.032 0.000 2.283 102 G HA2 -0.378 3.582 3.960 0.001 0.000 0.280 102 G HA3 -0.378 3.582 3.960 0.001 0.000 0.280 102 G C 0.680 175.588 174.900 0.013 0.000 1.029 102 G CA 0.563 45.653 45.100 -0.017 0.000 0.840 102 G HN 0.599 nan 8.290 nan 0.000 0.505 103 N N 0.112 118.826 118.700 0.022 0.000 2.383 103 N HA 0.316 5.057 4.740 0.001 0.000 0.192 103 N C 1.611 177.163 175.510 0.070 0.000 1.141 103 N CA 0.770 53.843 53.050 0.037 0.000 0.851 103 N CB -0.192 38.313 38.487 0.030 0.000 0.976 103 N HN 1.591 nan 8.380 nan 0.000 0.465 104 G N -0.766 108.099 108.800 0.109 0.000 2.157 104 G HA2 -0.244 3.717 3.960 0.001 0.000 0.248 104 G HA3 -0.244 3.717 3.960 0.001 0.000 0.248 104 G C -0.267 174.819 174.900 0.311 0.000 0.979 104 G CA 0.260 45.478 45.100 0.197 0.000 0.650 104 G HN 0.526 nan 8.290 nan 0.000 0.529 105 C N 0.027 119.453 119.300 0.210 0.000 2.797 105 C HA 0.712 5.172 4.460 0.001 0.000 0.306 105 C C 0.302 175.297 174.990 0.008 0.000 1.207 105 C CA -1.075 58.067 59.018 0.206 0.000 1.507 105 C CB 1.601 29.429 27.740 0.147 0.000 2.028 105 C HN 0.384 nan 8.230 nan 0.000 0.475 106 I N 3.009 123.543 120.570 -0.060 0.000 2.307 106 I HA 0.270 4.440 4.170 0.001 0.000 0.289 106 I C -0.174 176.033 176.117 0.151 0.000 1.021 106 I CA 0.181 61.412 61.300 -0.116 0.000 1.224 106 I CB 0.745 38.564 38.000 -0.302 0.000 1.376 106 I HN 0.784 nan 8.210 nan 0.000 0.470 107 D N 5.045 125.525 120.400 0.133 0.000 2.340 107 D HA 0.214 4.854 4.640 0.001 0.000 0.251 107 D C 1.172 177.548 176.300 0.126 0.000 1.080 107 D CA -0.800 53.295 54.000 0.159 0.000 0.971 107 D CB 1.001 41.818 40.800 0.028 0.000 1.137 107 D HN 0.341 nan 8.370 nan 0.000 0.475 108 R N 0.704 121.047 120.500 -0.262 0.000 2.113 108 R HA -0.187 4.153 4.340 0.001 0.000 0.244 108 R C 2.053 178.283 176.300 -0.116 0.000 1.142 108 R CA 2.121 57.943 56.100 -0.462 0.000 0.953 108 R CB -1.052 28.830 30.300 -0.696 0.000 0.860 108 R HN 0.711 nan 8.270 nan 0.000 0.438 109 G N 0.323 109.067 108.800 -0.093 0.000 2.418 109 G HA2 -0.264 3.696 3.960 0.001 0.000 0.217 109 G HA3 -0.264 3.696 3.960 0.001 0.000 0.217 109 G C 1.164 176.068 174.900 0.007 0.000 1.158 109 G CA 0.901 45.978 45.100 -0.037 0.000 0.771 109 G HN 0.476 nan 8.290 nan 0.000 0.545 110 E N -0.296 119.916 120.200 0.019 0.000 2.051 110 E HA -0.114 4.237 4.350 0.001 0.000 0.192 110 E C 2.399 179.046 176.600 0.080 0.000 0.991 110 E CA 0.873 57.297 56.400 0.039 0.000 0.799 110 E CB -0.224 29.489 29.700 0.022 0.000 0.748 110 E HN 0.322 nan 8.360 nan 0.000 0.449 111 L N 1.112 122.389 121.223 0.090 0.000 2.042 111 L HA -0.164 4.176 4.340 0.001 0.000 0.210 111 L C 2.220 179.151 176.870 0.102 0.000 1.076 111 L CA 1.296 56.180 54.840 0.073 0.000 0.749 111 L CB -0.460 41.660 42.059 0.102 0.000 0.893 111 L HN 0.138 nan 8.230 nan 0.000 0.432 112 L N -0.273 121.005 121.223 0.092 0.000 2.017 112 L HA -0.233 4.108 4.340 0.001 0.000 0.208 112 L C 2.146 179.064 176.870 0.080 0.000 1.073 112 L CA 2.085 56.975 54.840 0.084 0.000 0.745 112 L CB -0.963 41.124 42.059 0.047 0.000 0.894 112 L HN 0.437 nan 8.230 nan 0.000 0.432 113 N N -0.585 118.155 118.700 0.067 0.000 2.084 113 N HA -0.194 4.547 4.740 0.001 0.000 0.190 113 N C 1.765 177.322 175.510 0.078 0.000 1.030 113 N CA 1.436 54.521 53.050 0.058 0.000 0.849 113 N CB -0.088 38.422 38.487 0.038 0.000 1.012 113 N HN 0.282 nan 8.380 nan 0.000 0.423 114 I N 1.383 122.026 120.570 0.122 0.000 2.315 114 I HA -0.164 4.006 4.170 0.001 0.000 0.248 114 I C 2.162 178.395 176.117 0.193 0.000 1.117 114 I CA 0.855 62.248 61.300 0.155 0.000 1.404 114 I CB -0.936 37.220 38.000 0.259 0.000 1.071 114 I HN 0.178 nan 8.210 nan 0.000 0.419 115 I N 1.204 121.902 120.570 0.213 0.000 2.208 115 I HA -0.275 3.895 4.170 0.001 0.000 0.245 115 I C 2.435 178.612 176.117 0.100 0.000 1.097 115 I CA 1.494 62.897 61.300 0.171 0.000 1.363 115 I CB -0.957 37.124 38.000 0.135 0.000 1.051 115 I HN 0.290 nan 8.210 nan 0.000 0.413 116 K N 0.560 121.010 120.400 0.084 0.000 2.057 116 K HA -0.063 4.257 4.320 0.001 0.000 0.206 116 K C 2.241 178.884 176.600 0.071 0.000 1.050 116 K CA 1.336 57.659 56.287 0.060 0.000 0.935 116 K CB -0.168 32.362 32.500 0.050 0.000 0.715 116 K HN 0.256 nan 8.250 nan 0.000 0.439 117 A N 2.166 125.028 122.820 0.070 0.000 1.883 117 A HA -0.165 4.155 4.320 0.001 0.000 0.217 117 A C 2.041 179.688 177.584 0.105 0.000 1.186 117 A CA 1.735 53.806 52.037 0.057 0.000 0.624 117 A CB -0.763 18.241 19.000 0.007 0.000 0.822 117 A HN 0.501 nan 8.150 nan 0.000 0.444 118 I N -4.888 115.753 120.570 0.118 0.000 3.810 118 I HA 0.245 4.416 4.170 0.001 0.000 0.322 118 I C 0.269 176.520 176.117 0.224 0.000 1.288 118 I CA -0.112 61.312 61.300 0.207 0.000 1.143 118 I CB -0.229 37.854 38.000 0.138 0.000 1.012 118 I HN 0.226 nan 8.210 nan 0.000 0.423 119 R N 0.883 121.454 120.500 0.118 0.000 3.387 119 R HA -0.240 4.100 4.340 0.001 0.000 0.254 119 R C 1.396 177.672 176.300 -0.041 0.000 1.006 119 R CA 0.423 56.522 56.100 -0.003 0.000 0.677 119 R CB -1.784 28.439 30.300 -0.127 0.000 1.063 119 R HN 0.702 nan 8.270 nan 0.000 0.453 120 A N 1.012 123.824 122.820 -0.014 0.000 2.024 120 A HA -0.157 4.164 4.320 0.001 0.000 0.220 120 A C 2.000 179.461 177.584 -0.205 0.000 1.164 120 A CA 1.592 53.587 52.037 -0.071 0.000 0.643 120 A CB -0.509 18.468 19.000 -0.039 0.000 0.806 120 A HN 0.652 nan 8.150 nan 0.000 0.451 121 I N -3.328 117.106 120.570 -0.225 0.000 3.001 121 I HA -0.100 4.071 4.170 0.001 0.000 0.268 121 I C 1.247 177.261 176.117 -0.171 0.000 1.267 121 I CA 1.424 62.564 61.300 -0.266 0.000 1.472 121 I CB -0.626 37.258 38.000 -0.195 0.000 1.089 121 I HN 0.248 nan 8.210 nan 0.000 0.468 122 N N 1.415 120.030 118.700 -0.142 0.000 2.550 122 N HA -0.010 4.731 4.740 0.001 0.000 0.186 122 N C 1.462 176.896 175.510 -0.127 0.000 1.110 122 N CA 0.131 53.107 53.050 -0.123 0.000 0.912 122 N CB 0.060 38.466 38.487 -0.136 0.000 0.968 122 N HN 0.427 nan 8.380 nan 0.000 0.448 123 R N 0.453 120.864 120.500 -0.149 0.000 2.173 123 R HA 0.110 4.451 4.340 0.001 0.000 0.208 123 R C 1.982 178.201 176.300 -0.135 0.000 1.035 123 R CA 0.064 56.069 56.100 -0.158 0.000 1.004 123 R CB -0.789 29.402 30.300 -0.181 0.000 0.917 123 R HN 0.234 nan 8.270 nan 0.000 0.462 124 C N 1.131 120.350 119.300 -0.136 0.000 4.177 124 C HA -0.202 4.258 4.460 0.001 0.000 0.275 124 C C 1.702 176.657 174.990 -0.058 0.000 1.135 124 C CA 1.791 60.754 59.018 -0.092 0.000 1.815 124 C CB -0.574 27.119 27.740 -0.079 0.000 1.624 124 C HN 0.649 nan 8.230 nan 0.000 0.350 125 N N -3.619 115.055 118.700 -0.042 0.000 2.486 125 N HA 0.130 4.870 4.740 0.001 0.000 0.310 125 N C -0.448 175.050 175.510 -0.020 0.000 1.055 125 N CA 0.997 54.029 53.050 -0.030 0.000 1.838 125 N CB -0.324 38.151 38.487 -0.020 0.000 2.227 125 N HN 0.670 nan 8.380 nan 0.000 1.185 126 E N 0.216 120.409 120.200 -0.011 0.000 2.445 126 E HA 0.831 5.182 4.350 0.001 0.000 0.273 126 E C -0.703 175.898 176.600 0.001 0.000 0.961 126 E CA -0.489 55.909 56.400 -0.004 0.000 0.807 126 E CB 0.355 30.057 29.700 0.002 0.000 1.362 126 E HN 0.541 nan 8.360 nan 0.000 0.453 127 A N 1.131 123.954 122.820 0.004 0.000 2.572 127 A HA 0.440 4.760 4.320 0.001 0.000 0.256 127 A C 0.159 177.758 177.584 0.024 0.000 1.041 127 A CA 0.851 52.894 52.037 0.009 0.000 0.790 127 A CB -0.678 18.328 19.000 0.009 0.000 0.947 127 A HN 0.664 nan 8.150 nan 0.000 0.518 128 M N 3.482 123.099 119.600 0.028 0.000 2.422 128 M HA 0.114 4.594 4.480 0.001 0.000 0.200 128 M C -0.366 175.967 176.300 0.055 0.000 0.964 128 M CA -0.155 55.181 55.300 0.061 0.000 0.916 128 M CB 1.518 34.172 32.600 0.092 0.000 2.643 128 M HN 0.712 nan 8.290 nan 0.000 0.429 129 T N 1.685 116.275 114.554 0.061 0.000 2.900 129 T HA 0.303 4.653 4.350 0.001 0.000 0.307 129 T C 1.400 176.154 174.700 0.089 0.000 1.065 129 T CA 0.650 62.782 62.100 0.053 0.000 1.105 129 T CB 1.268 70.162 68.868 0.044 0.000 0.979 129 T HN 0.704 nan 8.240 nan 0.000 0.544 130 A N 2.203 125.064 122.820 0.068 0.000 1.933 130 A HA -0.074 4.247 4.320 0.001 0.000 0.218 130 A C 2.112 179.776 177.584 0.133 0.000 1.175 130 A CA 1.470 53.565 52.037 0.097 0.000 0.628 130 A CB -0.514 18.522 19.000 0.059 0.000 0.814 130 A HN 0.847 nan 8.150 nan 0.000 0.444 131 E N -0.030 120.221 120.200 0.085 0.000 2.106 131 E HA -0.118 4.233 4.350 0.001 0.000 0.192 131 E C 1.937 178.579 176.600 0.071 0.000 0.984 131 E CA 1.375 57.814 56.400 0.065 0.000 0.806 131 E CB -0.164 29.556 29.700 0.033 0.000 0.750 131 E HN 0.756 nan 8.360 nan 0.000 0.458 132 E N -0.363 119.886 120.200 0.082 0.000 2.047 132 E HA -0.144 4.206 4.350 0.001 0.000 0.191 132 E C 1.694 178.348 176.600 0.091 0.000 0.987 132 E CA 0.774 57.217 56.400 0.071 0.000 0.799 132 E CB -0.162 29.579 29.700 0.069 0.000 0.752 132 E HN 0.214 nan 8.360 nan 0.000 0.449 133 F N 1.360 121.317 119.950 0.012 0.000 2.171 133 F HA -0.204 4.324 4.527 0.001 0.000 0.300 133 F C 2.238 178.056 175.800 0.030 0.000 1.090 133 F CA 1.491 59.498 58.000 0.012 0.000 1.293 133 F CB -0.274 38.728 39.000 0.005 0.000 1.013 133 F HN -0.095 nan 8.300 nan 0.000 0.486 134 T N 0.269 114.913 114.554 0.150 0.000 2.737 134 T HA -0.180 4.171 4.350 0.001 0.000 0.265 134 T C 1.627 176.381 174.700 0.089 0.000 1.038 134 T CA 1.715 63.886 62.100 0.119 0.000 1.144 134 T CB -0.407 68.553 68.868 0.154 0.000 0.866 134 T HN 0.203 nan 8.240 nan 0.000 0.434 135 N N 0.730 119.452 118.700 0.037 0.000 2.244 135 N HA 0.042 4.782 4.740 0.001 0.000 0.183 135 N C 1.699 177.214 175.510 0.009 0.000 1.016 135 N CA 0.741 53.807 53.050 0.027 0.000 0.866 135 N CB -0.285 38.200 38.487 -0.005 0.000 0.980 135 N HN 0.376 nan 8.380 nan 0.000 0.430 136 M N -0.163 119.386 119.600 -0.086 0.000 2.132 136 M HA -0.124 4.356 4.480 0.001 0.000 0.263 136 M C 1.450 177.629 176.300 -0.201 0.000 1.065 136 M CA 1.213 56.422 55.300 -0.152 0.000 1.122 136 M CB -0.010 32.452 32.600 -0.230 0.000 1.365 136 M HN -0.064 nan 8.290 nan 0.000 0.411 137 V N 0.756 120.483 119.914 -0.312 0.000 2.252 137 V HA -0.313 3.808 4.120 0.001 0.000 0.249 137 V C 2.124 178.092 176.094 -0.209 0.000 1.056 137 V CA 2.249 64.354 62.300 -0.325 0.000 1.022 137 V CB -1.003 30.610 31.823 -0.350 0.000 0.641 137 V HN 0.462 nan 8.190 nan 0.000 0.445 138 F N 0.394 120.265 119.950 -0.132 0.000 2.146 138 F HA -0.152 4.376 4.527 0.001 0.000 0.298 138 F C 2.313 178.071 175.800 -0.069 0.000 1.096 138 F CA 1.758 59.713 58.000 -0.075 0.000 1.275 138 F CB -0.478 38.489 39.000 -0.056 0.000 1.008 138 F HN 0.200 nan 8.300 nan 0.000 0.480 139 D N 0.079 120.533 120.400 0.089 0.000 2.182 139 D HA -0.145 4.495 4.640 0.001 0.000 0.201 139 D C 1.966 178.254 176.300 -0.019 0.000 0.986 139 D CA 1.303 55.318 54.000 0.026 0.000 0.847 139 D CB -0.210 40.588 40.800 -0.002 0.000 0.942 139 D HN 0.316 nan 8.370 nan 0.000 0.467 140 K N -0.274 120.088 120.400 -0.064 0.000 2.244 140 K HA 0.181 4.501 4.320 0.001 0.000 0.200 140 K C 1.957 178.500 176.600 -0.096 0.000 1.052 140 K CA 0.418 56.654 56.287 -0.084 0.000 0.980 140 K CB 0.637 33.069 32.500 -0.114 0.000 0.838 140 K HN 0.235 nan 8.250 nan 0.000 0.481 141 I N -2.088 118.401 120.570 -0.135 0.000 4.154 141 I HA 0.207 4.377 4.170 0.001 0.000 0.334 141 I C -0.032 176.009 176.117 -0.126 0.000 1.371 141 I CA -0.220 60.997 61.300 -0.138 0.000 1.110 141 I CB 0.476 38.370 38.000 -0.177 0.000 1.085 141 I HN -0.208 nan 8.210 nan 0.000 0.398 142 D N 2.341 122.674 120.400 -0.113 0.000 2.619 142 D HA 0.141 4.782 4.640 0.001 0.000 0.224 142 D C 1.543 177.850 176.300 0.011 0.000 1.133 142 D CA -0.250 53.725 54.000 -0.043 0.000 1.017 142 D CB 0.326 41.183 40.800 0.095 0.000 1.077 142 D HN 0.119 nan 8.370 nan 0.000 0.503 143 I N 2.050 122.615 120.570 -0.008 0.000 2.113 143 I HA -0.327 3.843 4.170 0.001 0.000 0.242 143 I C 1.837 177.962 176.117 0.014 0.000 1.057 143 I CA 1.264 62.563 61.300 -0.001 0.000 1.314 143 I CB -1.286 36.709 38.000 -0.008 0.000 1.022 143 I HN 0.494 nan 8.210 nan 0.000 0.408 144 N N 1.336 120.051 118.700 0.026 0.000 2.383 144 N HA 0.015 4.756 4.740 0.001 0.000 0.192 144 N C 1.303 176.838 175.510 0.042 0.000 1.141 144 N CA 0.740 53.808 53.050 0.029 0.000 0.851 144 N CB -0.492 38.013 38.487 0.029 0.000 0.976 144 N HN 0.419 nan 8.380 nan 0.000 0.465 145 G N 2.056 110.891 108.800 0.058 0.000 2.390 145 G HA2 -0.308 3.652 3.960 0.001 0.000 0.299 145 G HA3 -0.308 3.652 3.960 0.001 0.000 0.299 145 G C 0.204 175.148 174.900 0.073 0.000 1.002 145 G CA 0.722 45.866 45.100 0.074 0.000 0.979 145 G HN 0.686 nan 8.290 nan 0.000 0.513 146 D N -1.226 119.228 120.400 0.090 0.000 2.349 146 D HA 0.330 4.970 4.640 0.001 0.000 0.214 146 D C 1.734 178.083 176.300 0.082 0.000 1.063 146 D CA 0.426 54.469 54.000 0.072 0.000 0.847 146 D CB -0.431 40.409 40.800 0.066 0.000 0.933 146 D HN 1.457 nan 8.370 nan 0.000 0.513 147 G N 0.038 108.918 108.800 0.134 0.000 2.143 147 G HA2 -0.258 3.702 3.960 0.001 0.000 0.249 147 G HA3 -0.258 3.702 3.960 0.001 0.000 0.249 147 G C -0.198 174.837 174.900 0.226 0.000 0.981 147 G CA 0.154 45.294 45.100 0.066 0.000 0.665 147 G HN 0.483 nan 8.290 nan 0.000 0.528 148 E N -0.794 119.614 120.200 0.348 0.000 2.340 148 E HA 0.658 5.009 4.350 0.001 0.000 0.273 148 E C -0.455 176.306 176.600 0.269 0.000 0.891 148 E CA -0.955 55.641 56.400 0.327 0.000 0.757 148 E CB 1.988 31.792 29.700 0.173 0.000 1.231 148 E HN 0.162 nan 8.360 nan 0.000 0.439 149 L N 2.379 123.716 121.223 0.191 0.000 2.280 149 L HA 0.357 4.698 4.340 0.001 0.000 0.287 149 L C 0.268 177.312 176.870 0.291 0.000 1.023 149 L CA -0.705 54.201 54.840 0.111 0.000 0.819 149 L CB 1.319 43.367 42.059 -0.019 0.000 1.212 149 L HN 0.589 nan 8.230 nan 0.000 0.420 150 S N 2.695 118.529 115.700 0.224 0.000 2.645 150 S HA 0.246 4.717 4.470 0.001 0.000 0.266 150 S C 1.126 175.797 174.600 0.118 0.000 1.258 150 S CA -0.772 57.540 58.200 0.188 0.000 0.990 150 S CB 1.451 64.691 63.200 0.067 0.000 0.967 150 S HN 0.692 nan 8.310 nan 0.000 0.556 151 L N 0.310 121.316 121.223 -0.361 0.000 2.079 151 L HA -0.140 4.201 4.340 0.001 0.000 0.210 151 L C 2.791 179.549 176.870 -0.187 0.000 1.081 151 L CA 2.141 56.497 54.840 -0.807 0.000 0.752 151 L CB -0.600 40.961 42.059 -0.830 0.000 0.896 151 L HN 1.027 nan 8.230 nan 0.000 0.433 152 E N -0.009 120.128 120.200 -0.105 0.000 2.038 152 E HA -0.283 4.068 4.350 0.001 0.000 0.195 152 E C 1.907 178.513 176.600 0.011 0.000 1.000 152 E CA 1.731 58.108 56.400 -0.039 0.000 0.803 152 E CB -0.002 29.678 29.700 -0.034 0.000 0.750 152 E HN 0.556 nan 8.360 nan 0.000 0.448 153 E N -0.262 119.963 120.200 0.042 0.000 2.077 153 E HA -0.196 4.155 4.350 0.001 0.000 0.193 153 E C 1.874 178.514 176.600 0.066 0.000 0.989 153 E CA 1.093 57.516 56.400 0.038 0.000 0.800 153 E CB -0.253 29.469 29.700 0.037 0.000 0.746 153 E HN 0.268 nan 8.360 nan 0.000 0.452 154 F N 1.324 121.285 119.950 0.019 0.000 2.026 154 F HA -0.241 4.286 4.527 0.001 0.000 0.296 154 F C 2.286 178.099 175.800 0.022 0.000 1.133 154 F CA 1.729 59.770 58.000 0.068 0.000 1.188 154 F CB -0.233 38.962 39.000 0.325 0.000 0.968 154 F HN -0.085 nan 8.300 nan 0.000 0.476 155 M N -0.242 119.430 119.600 0.120 0.000 2.080 155 M HA -0.240 4.241 4.480 0.001 0.000 0.260 155 M C 2.111 178.347 176.300 -0.106 0.000 1.068 155 M CA 2.046 57.329 55.300 -0.028 0.000 1.109 155 M CB -0.610 32.009 32.600 0.031 0.000 1.342 155 M HN 0.129 nan 8.290 nan 0.000 0.405 156 E N 0.312 120.470 120.200 -0.070 0.000 2.017 156 E HA -0.118 4.232 4.350 0.001 0.000 0.193 156 E C 2.028 178.563 176.600 -0.108 0.000 0.997 156 E CA 1.776 58.130 56.400 -0.075 0.000 0.804 156 E CB -0.656 29.013 29.700 -0.051 0.000 0.757 156 E HN 0.524 nan 8.360 nan 0.000 0.448 157 G N -0.305 108.419 108.800 -0.127 0.000 2.418 157 G HA2 -0.213 3.748 3.960 0.001 0.000 0.217 157 G HA3 -0.213 3.748 3.960 0.001 0.000 0.217 157 G C 1.668 176.450 174.900 -0.198 0.000 1.158 157 G CA 1.000 46.009 45.100 -0.151 0.000 0.771 157 G HN 0.227 nan 8.290 nan 0.000 0.545 158 V N 0.412 120.145 119.914 -0.301 0.000 2.626 158 V HA -0.145 3.975 4.120 0.001 0.000 0.252 158 V C 2.607 178.574 176.094 -0.211 0.000 1.067 158 V CA 1.678 63.782 62.300 -0.327 0.000 1.081 158 V CB -0.373 31.096 31.823 -0.591 0.000 0.686 158 V HN 0.422 nan 8.190 nan 0.000 0.468 159 Q N -0.432 119.262 119.800 -0.176 0.000 2.451 159 Q HA -0.006 4.335 4.340 0.001 0.000 0.206 159 Q C 1.585 177.531 176.000 -0.090 0.000 0.947 159 Q CA 0.519 56.252 55.803 -0.117 0.000 0.937 159 Q CB 0.099 28.778 28.738 -0.097 0.000 1.025 159 Q HN 0.600 nan 8.270 nan 0.000 0.511 160 K N 0.002 120.345 120.400 -0.095 0.000 2.358 160 K HA 0.080 4.400 4.320 0.001 0.000 0.200 160 K C -0.259 176.299 176.600 -0.070 0.000 1.030 160 K CA 0.067 56.310 56.287 -0.074 0.000 1.097 160 K CB 0.794 33.252 32.500 -0.071 0.000 0.862 160 K HN -0.061 nan 8.250 nan 0.000 0.534 161 D N 1.043 121.394 120.400 -0.081 0.000 2.476 161 D HA 0.056 4.696 4.640 0.001 0.000 0.251 161 D C 0.411 176.677 176.300 -0.057 0.000 1.291 161 D CA -0.004 53.956 54.000 -0.068 0.000 0.939 161 D CB 1.315 42.065 40.800 -0.082 0.000 1.221 161 D HN -0.128 nan 8.370 nan 0.000 0.567 162 E N 1.863 122.040 120.200 -0.039 0.000 2.160 162 E HA -0.093 4.257 4.350 0.001 0.000 0.195 162 E C 1.945 178.535 176.600 -0.016 0.000 0.991 162 E CA 0.870 57.253 56.400 -0.028 0.000 0.810 162 E CB 0.294 29.982 29.700 -0.019 0.000 0.742 162 E HN 0.380 nan 8.360 nan 0.000 0.466 163 V N 1.515 121.427 119.914 -0.003 0.000 2.307 163 V HA -0.213 3.907 4.120 0.001 0.000 0.245 163 V C 2.551 178.683 176.094 0.064 0.000 1.045 163 V CA 1.265 63.584 62.300 0.032 0.000 1.024 163 V CB -0.567 31.288 31.823 0.054 0.000 0.651 163 V HN 0.193 nan 8.190 nan 0.000 0.449 164 L N -0.690 120.555 121.223 0.038 0.000 2.083 164 L HA -0.186 4.154 4.340 0.001 0.000 0.209 164 L C 2.495 179.358 176.870 -0.011 0.000 1.083 164 L CA 1.227 56.096 54.840 0.049 0.000 0.752 164 L CB -0.614 41.397 42.059 -0.080 0.000 0.899 164 L HN 0.340 nan 8.230 nan 0.000 0.433 165 L N 0.476 121.661 121.223 -0.063 0.000 2.017 165 L HA -0.248 4.092 4.340 0.001 0.000 0.208 165 L C 2.061 178.893 176.870 -0.062 0.000 1.073 165 L CA 2.103 56.887 54.840 -0.093 0.000 0.745 165 L CB -0.522 41.487 42.059 -0.084 0.000 0.894 165 L HN 0.237 nan 8.230 nan 0.000 0.432 166 D N -0.936 119.449 120.400 -0.026 0.000 2.084 166 D HA -0.203 4.438 4.640 0.001 0.000 0.194 166 D C 2.032 178.319 176.300 -0.023 0.000 0.990 166 D CA 1.700 55.693 54.000 -0.013 0.000 0.826 166 D CB -0.032 40.761 40.800 -0.012 0.000 0.971 166 D HN 0.296 nan 8.370 nan 0.000 0.453 167 I N 0.221 120.776 120.570 -0.023 0.000 2.315 167 I HA -0.133 4.038 4.170 0.001 0.000 0.248 167 I C 2.183 178.290 176.117 -0.017 0.000 1.117 167 I CA 0.918 62.173 61.300 -0.076 0.000 1.404 167 I CB -0.310 37.563 38.000 -0.213 0.000 1.071 167 I HN 0.171 nan 8.210 nan 0.000 0.419 168 L N -0.578 120.669 121.223 0.039 0.000 2.375 168 L HA 0.004 4.345 4.340 0.001 0.000 0.215 168 L C 1.577 178.369 176.870 -0.131 0.000 1.108 168 L CA 1.315 56.222 54.840 0.112 0.000 0.830 168 L CB -0.490 41.647 42.059 0.130 0.000 0.959 168 L HN 0.401 nan 8.230 nan 0.000 0.457 169 T N -4.915 109.419 114.554 -0.367 0.000 3.231 169 T HA 0.251 4.602 4.350 0.001 0.000 0.292 169 T C 1.122 175.534 174.700 -0.480 0.000 1.001 169 T CA -0.482 61.031 62.100 -0.977 0.000 0.920 169 T CB 0.312 68.879 68.868 -0.501 0.000 1.140 169 T HN 0.160 nan 8.240 nan 0.000 0.525 170 R N 0.489 120.932 120.500 -0.094 0.000 2.541 170 R HA 0.224 4.565 4.340 0.001 0.000 0.332 170 R C 2.019 178.547 176.300 0.381 0.000 0.951 170 R CA 0.659 56.876 56.100 0.194 0.000 1.136 170 R CB 0.403 30.845 30.300 0.237 0.000 1.449 170 R HN 0.421 nan 8.270 nan 0.000 0.531 171 S N 0.815 116.685 115.700 0.284 0.000 2.442 171 S HA -0.054 4.417 4.470 0.001 0.000 0.236 171 S C 1.541 176.353 174.600 0.353 0.000 1.007 171 S CA 0.867 59.241 58.200 0.290 0.000 0.965 171 S CB -0.096 63.239 63.200 0.226 0.000 0.773 171 S HN 0.254 nan 8.310 nan 0.000 0.504 172 L N 1.079 122.555 121.223 0.421 0.000 2.700 172 L HA 0.336 4.676 4.340 0.001 0.000 0.234 172 L C -0.450 176.545 176.870 0.209 0.000 1.156 172 L CA -0.390 54.643 54.840 0.322 0.000 0.946 172 L CB -0.173 42.063 42.059 0.294 0.000 1.216 172 L HN 0.069 nan 8.230 nan 0.000 0.493 173 D N 0.577 121.070 120.400 0.154 0.000 2.455 173 D HA -0.031 4.609 4.640 0.001 0.000 0.241 173 D C 1.022 177.290 176.300 -0.053 0.000 1.138 173 D CA 0.095 54.058 54.000 -0.061 0.000 0.877 173 D CB 1.354 41.875 40.800 -0.464 0.000 1.187 173 D HN -0.120 nan 8.370 nan 0.000 0.451 174 L N 3.316 124.496 121.223 -0.071 0.000 2.013 174 L HA -0.256 4.084 4.340 0.001 0.000 0.212 174 L C 2.357 179.229 176.870 0.003 0.000 1.073 174 L CA 2.377 57.190 54.840 -0.045 0.000 0.753 174 L CB -1.152 40.869 42.059 -0.064 0.000 0.890 174 L HN 0.713 nan 8.230 nan 0.000 0.432 175 T N -4.234 110.297 114.554 -0.038 0.000 2.788 175 T HA -0.255 4.096 4.350 0.001 0.000 0.268 175 T C 1.775 176.557 174.700 0.137 0.000 1.044 175 T CA 1.820 63.935 62.100 0.026 0.000 1.139 175 T CB -1.043 67.824 68.868 -0.000 0.000 0.867 175 T HN 0.634 nan 8.240 nan 0.000 0.454 176 H N 0.537 119.651 119.070 0.074 0.000 2.428 176 H HA 0.197 4.754 4.556 0.001 0.000 0.296 176 H C 2.260 177.647 175.328 0.097 0.000 1.062 176 H CA 1.016 57.107 56.048 0.072 0.000 1.350 176 H CB -0.120 29.688 29.762 0.077 0.000 1.403 176 H HN 0.307 nan 8.280 nan 0.000 0.533 177 I N 0.333 121.055 120.570 0.253 0.000 2.163 177 I HA -0.239 3.931 4.170 0.001 0.000 0.240 177 I C 2.231 178.499 176.117 0.253 0.000 1.081 177 I CA 0.916 62.391 61.300 0.292 0.000 1.353 177 I CB -0.179 37.958 38.000 0.228 0.000 1.054 177 I HN 0.093 nan 8.210 nan 0.000 0.407 178 V N 0.737 120.752 119.914 0.169 0.000 2.343 178 V HA -0.246 3.875 4.120 0.001 0.000 0.247 178 V C 2.527 178.692 176.094 0.119 0.000 1.051 178 V CA 1.524 63.907 62.300 0.139 0.000 1.036 178 V CB -0.736 31.149 31.823 0.104 0.000 0.654 178 V HN 0.348 nan 8.190 nan 0.000 0.451 179 K N 0.047 120.515 120.400 0.113 0.000 2.209 179 K HA -0.088 4.232 4.320 0.001 0.000 0.204 179 K C 2.024 178.649 176.600 0.042 0.000 1.048 179 K CA 1.319 57.654 56.287 0.079 0.000 0.940 179 K CB -0.443 32.112 32.500 0.092 0.000 0.729 179 K HN 0.471 nan 8.250 nan 0.000 0.451 180 L N 0.212 121.460 121.223 0.041 0.000 2.095 180 L HA -0.058 4.282 4.340 0.001 0.000 0.204 180 L C 2.152 178.992 176.870 -0.051 0.000 1.080 180 L CA 0.570 55.365 54.840 -0.075 0.000 0.759 180 L CB -0.076 41.857 42.059 -0.209 0.000 0.914 180 L HN 0.063 nan 8.230 nan 0.000 0.439 181 I N -0.192 120.438 120.570 0.099 0.000 2.045 181 I HA -0.292 3.878 4.170 0.001 0.000 0.233 181 I C 1.308 177.479 176.117 0.089 0.000 1.048 181 I CA 0.939 62.337 61.300 0.164 0.000 1.313 181 I CB -0.330 37.803 38.000 0.221 0.000 1.043 181 I HN 0.243 nan 8.210 nan 0.000 0.393 182 Q N 1.891 121.739 119.800 0.079 0.000 2.962 182 Q HA -0.048 4.293 4.340 0.001 0.000 0.251 182 Q C -0.168 175.852 176.000 0.033 0.000 1.380 182 Q CA 0.550 56.387 55.803 0.056 0.000 0.926 182 Q CB -0.457 28.314 28.738 0.055 0.000 1.704 182 Q HN 0.420 nan 8.270 nan 0.000 0.563 183 N N 0.451 119.163 118.700 0.020 0.000 1.844 183 N HA 0.001 4.741 4.740 0.001 0.000 0.232 183 N C -0.497 175.007 175.510 -0.010 0.000 1.452 183 N CA 0.330 53.379 53.050 -0.000 0.000 0.701 183 N CB 0.440 38.917 38.487 -0.016 0.000 1.038 183 N HN 0.303 nan 8.380 nan 0.000 0.573 184 D N -0.240 120.159 120.400 -0.001 0.000 2.369 184 D HA 0.330 4.970 4.640 0.001 0.000 0.211 184 D C 0.622 176.932 176.300 0.017 0.000 1.077 184 D CA 0.738 54.737 54.000 -0.001 0.000 0.842 184 D CB 1.232 42.033 40.800 0.003 0.000 0.947 184 D HN 0.347 nan 8.370 nan 0.000 0.509 185 G N 0.000 108.814 108.800 0.023 0.000 5.446 185 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 185 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 185 G CA 0.000 45.115 45.100 0.026 0.000 0.502 185 G HN 0.000 nan 8.290 nan 0.000 0.925