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 2hhh_1_C DATA FIRST_RESID 2 DATA SEQUENCE GNKIHPIGFR LGITRDWESR WYAGKKQYRH LLLEDQRIRG LLEKELYSAG DATA SEQUENCE LARVDIERAA DNVAVTVHVA KPGVVIGRGG ERIRVLREEL AKLTGKNVAL DATA SEQUENCE NVQEVQNPNL SAPLVAQRVA EQIERRFAVR RAIKQAVQRV MESGAKGAKV DATA SEQUENCE IVSGRIGGAE QARTEWAAQG RVPLHTLRAN IDYGFALART TYGVLGVKAY DATA SEQUENCE IFLGEV 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 0.000 0.000 0.244 2 G C 0.000 174.891 174.900 -0.015 0.000 0.946 2 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 3 N N 0.826 119.512 118.700 -0.023 0.000 3.514 3 N HA 0.409 5.149 4.740 0.000 0.000 0.268 3 N C -1.078 174.397 175.510 -0.058 0.000 1.391 3 N CA -1.163 51.866 53.050 -0.036 0.000 0.821 3 N CB 0.705 39.180 38.487 -0.021 0.000 1.563 3 N HN 0.652 nan 8.380 nan 0.000 0.426 4 K N -0.229 120.116 120.400 -0.092 0.000 6.744 4 K HA -0.197 4.123 4.320 0.000 0.000 0.720 4 K C -0.444 176.059 176.600 -0.162 0.000 2.325 4 K CA 0.570 56.765 56.287 -0.153 0.000 1.691 4 K CB -1.506 30.929 32.500 -0.108 0.000 1.863 4 K HN 0.482 nan 8.250 nan 0.000 0.302 5 I N -0.743 119.696 120.570 -0.218 0.000 3.004 5 I HA 0.165 4.335 4.170 0.000 0.000 0.287 5 I C 0.922 176.941 176.117 -0.165 0.000 1.144 5 I CA -0.458 60.749 61.300 -0.154 0.000 1.353 5 I CB 0.028 37.947 38.000 -0.136 0.000 1.417 5 I HN 0.609 nan 8.210 nan 0.000 0.602 6 H N 5.675 124.635 119.070 -0.183 0.000 3.184 6 H HA 0.103 4.659 4.556 0.000 0.000 0.274 6 H C -1.723 173.478 175.328 -0.212 0.000 0.962 6 H CA -0.832 55.064 56.048 -0.253 0.000 1.441 6 H CB 0.386 30.088 29.762 -0.100 0.000 1.518 6 H HN 0.462 nan 8.280 nan 0.000 0.539 7 P HA -0.304 nan 4.420 nan 0.000 0.217 7 P C 1.465 178.684 177.300 -0.135 0.000 1.158 7 P CA 1.754 64.660 63.100 -0.322 0.000 0.887 7 P CB 0.385 31.840 31.700 -0.408 0.000 0.792 8 I N -0.016 120.388 120.570 -0.276 0.000 2.072 8 I HA -0.185 3.985 4.170 0.000 0.000 0.235 8 I C 2.882 179.078 176.117 0.131 0.000 1.058 8 I CA 1.943 63.245 61.300 0.004 0.000 1.320 8 I CB -1.749 36.342 38.000 0.151 0.000 1.047 8 I HN 0.012 nan 8.210 nan 0.000 0.397 9 G N 0.773 109.806 108.800 0.388 0.000 2.606 9 G HA2 -0.362 3.598 3.960 0.000 0.000 0.223 9 G HA3 -0.362 3.598 3.960 0.000 0.000 0.223 9 G C 1.603 176.576 174.900 0.123 0.000 1.106 9 G CA 1.135 46.351 45.100 0.193 0.000 0.745 9 G HN 0.356 nan 8.290 nan 0.000 0.597 10 F N 0.943 120.876 119.950 -0.029 0.000 2.206 10 F HA 0.160 4.687 4.527 0.000 0.000 0.298 10 F C 2.697 178.452 175.800 -0.076 0.000 1.090 10 F CA 1.181 59.142 58.000 -0.063 0.000 1.323 10 F CB -0.081 38.863 39.000 -0.094 0.000 1.028 10 F HN 0.042 nan 8.300 nan 0.000 0.492 11 R N -0.244 120.169 120.500 -0.145 0.000 2.112 11 R HA 0.043 4.383 4.340 0.000 0.000 0.216 11 R C 2.152 178.292 176.300 -0.266 0.000 1.080 11 R CA 0.846 56.792 56.100 -0.257 0.000 0.996 11 R CB -0.416 29.810 30.300 -0.124 0.000 0.902 11 R HN 0.280 nan 8.270 nan 0.000 0.449 12 L N -0.241 120.823 121.223 -0.265 0.000 2.403 12 L HA -0.407 3.933 4.340 0.000 0.000 0.237 12 L C 2.314 178.864 176.870 -0.534 0.000 1.138 12 L CA 1.880 56.434 54.840 -0.478 0.000 0.841 12 L CB -1.261 40.510 42.059 -0.480 0.000 0.979 12 L HN 0.492 nan 8.230 nan 0.000 0.435 13 G N -0.741 107.847 108.800 -0.353 0.000 2.507 13 G HA2 -0.182 3.778 3.960 0.000 0.000 0.221 13 G HA3 -0.182 3.778 3.960 0.000 0.000 0.221 13 G C 0.741 175.533 174.900 -0.180 0.000 1.119 13 G CA 1.343 46.320 45.100 -0.206 0.000 0.751 13 G HN 0.292 nan 8.290 nan 0.000 0.574 14 I N -1.955 118.491 120.570 -0.207 0.000 3.354 14 I HA 0.225 4.395 4.170 0.000 0.000 0.316 14 I C 1.097 177.129 176.117 -0.141 0.000 1.182 14 I CA 0.172 61.385 61.300 -0.145 0.000 0.942 14 I CB 0.556 38.483 38.000 -0.122 0.000 1.299 14 I HN 0.191 nan 8.210 nan 0.000 0.473 15 T N 0.137 114.640 114.554 -0.085 0.000 3.608 15 T HA -0.256 4.094 4.350 0.000 0.000 0.368 15 T C 0.192 174.851 174.700 -0.069 0.000 0.763 15 T CA 1.112 63.179 62.100 -0.054 0.000 1.845 15 T CB -1.062 67.789 68.868 -0.028 0.000 1.816 15 T HN 0.905 nan 8.240 nan 0.000 0.704 16 R N -0.335 120.101 120.500 -0.105 0.000 5.589 16 R HA 0.289 4.629 4.340 0.000 0.000 0.242 16 R C -1.980 174.189 176.300 -0.219 0.000 0.936 16 R CA -0.258 55.767 56.100 -0.125 0.000 1.469 16 R CB 0.682 30.909 30.300 -0.122 0.000 1.190 16 R HN 0.283 nan 8.270 nan 0.000 0.721 17 D N 2.090 122.394 120.400 -0.161 0.000 2.494 17 D HA 0.374 5.014 4.640 0.000 0.000 0.259 17 D C -0.049 176.139 176.300 -0.186 0.000 1.109 17 D CA -0.284 53.617 54.000 -0.165 0.000 1.040 17 D CB 0.653 41.483 40.800 0.049 0.000 1.175 17 D HN 0.217 nan 8.370 nan 0.000 0.584 18 W N 0.824 122.139 121.300 0.026 0.000 2.261 18 W HA 0.106 4.766 4.660 0.000 0.000 0.323 18 W C 1.329 177.879 176.519 0.052 0.000 1.243 18 W CA -0.254 57.106 57.345 0.025 0.000 1.210 18 W CB 0.756 30.208 29.460 -0.013 0.000 1.149 18 W HN 0.473 nan 8.180 nan 0.000 0.562 19 E N 1.211 121.571 120.200 0.267 0.000 2.150 19 E HA -0.071 4.279 4.350 0.000 0.000 0.193 19 E C 0.201 176.946 176.600 0.242 0.000 0.985 19 E CA 0.836 57.364 56.400 0.213 0.000 0.814 19 E CB 0.237 30.041 29.700 0.173 0.000 0.752 19 E HN 0.076 nan 8.360 nan 0.000 0.466 20 S N 0.413 116.276 115.700 0.273 0.000 2.502 20 S HA 0.409 4.879 4.470 0.000 0.000 0.304 20 S C -0.597 174.080 174.600 0.128 0.000 1.097 20 S CA -0.886 57.491 58.200 0.295 0.000 1.045 20 S CB 1.286 64.730 63.200 0.407 0.000 1.019 20 S HN 0.148 nan 8.310 nan 0.000 0.481 21 R N 2.227 122.843 120.500 0.193 0.000 2.500 21 R HA 0.566 4.906 4.340 0.000 0.000 0.299 21 R C -1.679 174.703 176.300 0.137 0.000 1.038 21 R CA -0.835 55.257 56.100 -0.014 0.000 0.903 21 R CB 1.024 31.384 30.300 0.099 0.000 1.177 21 R HN 0.830 nan 8.270 nan 0.000 0.455 22 W N 2.836 124.071 121.300 -0.109 0.000 3.933 22 W HA 0.149 4.809 4.660 0.000 0.000 0.305 22 W C -1.661 174.793 176.519 -0.110 0.000 1.167 22 W CA -1.600 55.696 57.345 -0.082 0.000 1.329 22 W CB -0.785 28.619 29.460 -0.094 0.000 1.147 22 W HN 0.558 nan 8.180 nan 0.000 0.427 23 Y N 3.445 123.753 120.300 0.013 0.000 2.641 23 Y HA 0.338 4.888 4.550 0.000 0.000 0.351 23 Y C 0.257 176.209 175.900 0.087 0.000 1.269 23 Y CA 2.381 60.456 58.100 -0.041 0.000 1.485 23 Y CB 0.646 39.103 38.460 -0.005 0.000 1.364 23 Y HN 0.746 nan 8.280 nan 0.000 0.651 24 A N 1.520 123.953 122.820 -0.645 0.000 2.483 24 A HA 0.697 5.017 4.320 0.000 0.000 0.294 24 A C -0.942 176.438 177.584 -0.340 0.000 1.077 24 A CA -0.350 51.583 52.037 -0.173 0.000 0.633 24 A CB 0.469 19.462 19.000 -0.011 0.000 1.318 24 A HN 1.293 nan 8.150 nan 0.000 0.455 25 G N -0.783 108.048 108.800 0.051 0.000 2.642 25 G HA2 0.531 4.491 3.960 0.000 0.000 0.293 25 G HA3 0.531 4.491 3.960 0.000 0.000 0.293 25 G C 0.253 175.232 174.900 0.131 0.000 1.341 25 G CA -0.089 45.058 45.100 0.079 0.000 0.916 25 G HN 0.764 nan 8.290 nan 0.000 0.474 26 K N 0.717 121.161 120.400 0.073 0.000 2.097 26 K HA -0.217 4.103 4.320 0.000 0.000 0.214 26 K C 1.785 178.438 176.600 0.088 0.000 1.052 26 K CA 1.452 57.767 56.287 0.047 0.000 0.932 26 K CB -0.469 32.044 32.500 0.023 0.000 0.716 26 K HN 0.540 nan 8.250 nan 0.000 0.455 27 K N 0.665 121.133 120.400 0.113 0.000 2.280 27 K HA -0.125 4.195 4.320 0.000 0.000 0.202 27 K C 1.838 178.590 176.600 0.253 0.000 1.047 27 K CA 1.380 57.755 56.287 0.147 0.000 0.942 27 K CB 0.019 32.588 32.500 0.114 0.000 0.739 27 K HN 0.434 nan 8.250 nan 0.000 0.457 28 Q N -2.163 117.790 119.800 0.255 0.000 2.171 28 Q HA 0.078 4.418 4.340 0.000 0.000 0.250 28 Q C 1.236 177.426 176.000 0.316 0.000 0.791 28 Q CA -0.218 55.789 55.803 0.341 0.000 0.950 28 Q CB 0.091 28.951 28.738 0.204 0.000 1.151 28 Q HN 0.243 nan 8.270 nan 0.000 0.480 29 Y N 3.410 123.790 120.300 0.133 0.000 2.040 29 Y HA -0.387 4.163 4.550 0.000 0.000 0.275 29 Y C 2.462 178.433 175.900 0.119 0.000 1.171 29 Y CA 2.374 60.568 58.100 0.157 0.000 1.123 29 Y CB 0.145 38.608 38.460 0.006 0.000 0.963 29 Y HN 0.077 nan 8.280 nan 0.000 0.493 30 R N -0.728 119.944 120.500 0.288 0.000 2.211 30 R HA -0.209 4.131 4.340 0.000 0.000 0.240 30 R C 1.543 177.829 176.300 -0.024 0.000 1.144 30 R CA 1.954 58.092 56.100 0.063 0.000 0.992 30 R CB -0.790 29.407 30.300 -0.172 0.000 0.869 30 R HN 0.490 nan 8.270 nan 0.000 0.462 31 H N 0.499 119.665 119.070 0.159 0.000 2.320 31 H HA 0.066 4.622 4.556 0.000 0.000 0.309 31 H C 2.212 177.568 175.328 0.046 0.000 1.057 31 H CA 1.128 57.224 56.048 0.081 0.000 1.374 31 H CB -0.324 29.466 29.762 0.047 0.000 1.421 31 H HN 0.121 nan 8.280 nan 0.000 0.532 32 L N 0.952 122.271 121.223 0.160 0.000 1.978 32 L HA -0.236 4.104 4.340 0.000 0.000 0.218 32 L C 2.720 179.532 176.870 -0.096 0.000 1.075 32 L CA 1.260 56.036 54.840 -0.105 0.000 0.767 32 L CB -0.488 41.398 42.059 -0.290 0.000 0.890 32 L HN 0.161 nan 8.230 nan 0.000 0.434 33 L N -0.721 120.631 121.223 0.215 0.000 1.951 33 L HA -0.327 4.013 4.340 0.000 0.000 0.222 33 L C 2.521 179.490 176.870 0.164 0.000 1.078 33 L CA 1.932 56.975 54.840 0.338 0.000 0.778 33 L CB -0.499 41.837 42.059 0.463 0.000 0.893 33 L HN 0.320 nan 8.230 nan 0.000 0.436 34 L N 0.037 121.344 121.223 0.140 0.000 2.058 34 L HA -0.414 3.926 4.340 0.000 0.000 0.226 34 L C 2.549 179.454 176.870 0.058 0.000 1.089 34 L CA 2.395 57.289 54.840 0.091 0.000 0.799 34 L CB -0.507 41.602 42.059 0.083 0.000 0.900 34 L HN 0.601 nan 8.230 nan 0.000 0.442 35 E N -0.168 120.050 120.200 0.029 0.000 2.055 35 E HA -0.340 4.010 4.350 0.000 0.000 0.209 35 E C 1.673 178.264 176.600 -0.016 0.000 1.036 35 E CA 2.303 58.694 56.400 -0.015 0.000 0.849 35 E CB -0.151 29.504 29.700 -0.075 0.000 0.767 35 E HN 0.579 nan 8.360 nan 0.000 0.461 36 D N -0.006 120.378 120.400 -0.026 0.000 2.230 36 D HA -0.248 4.392 4.640 0.000 0.000 0.189 36 D C 2.038 178.362 176.300 0.040 0.000 1.006 36 D CA 1.701 55.706 54.000 0.008 0.000 0.853 36 D CB -0.751 40.102 40.800 0.089 0.000 0.959 36 D HN 0.189 nan 8.370 nan 0.000 0.449 37 Q N 0.136 119.976 119.800 0.068 0.000 2.156 37 Q HA -0.167 4.173 4.340 0.000 0.000 0.211 37 Q C 2.136 178.158 176.000 0.037 0.000 0.995 37 Q CA 1.400 57.239 55.803 0.060 0.000 0.877 37 Q CB -0.142 28.636 28.738 0.067 0.000 0.920 37 Q HN 0.214 nan 8.270 nan 0.000 0.416 38 R N -0.210 120.306 120.500 0.026 0.000 2.080 38 R HA -0.127 4.213 4.340 0.000 0.000 0.236 38 R C 2.354 178.660 176.300 0.009 0.000 1.137 38 R CA 1.479 57.588 56.100 0.015 0.000 0.943 38 R CB -0.935 29.370 30.300 0.007 0.000 0.846 38 R HN 0.393 nan 8.270 nan 0.000 0.431 39 I N 0.678 121.251 120.570 0.004 0.000 2.052 39 I HA -0.329 3.841 4.170 0.000 0.000 0.235 39 I C 2.551 178.676 176.117 0.012 0.000 1.046 39 I CA 1.481 62.781 61.300 0.001 0.000 1.308 39 I CB -0.452 37.543 38.000 -0.008 0.000 1.031 39 I HN 0.164 nan 8.210 nan 0.000 0.395 40 R N 0.804 121.318 120.500 0.024 0.000 2.226 40 R HA -0.180 4.160 4.340 0.000 0.000 0.246 40 R C 2.194 178.508 176.300 0.024 0.000 1.161 40 R CA 1.228 57.347 56.100 0.032 0.000 0.997 40 R CB -0.744 29.585 30.300 0.049 0.000 0.870 40 R HN 0.586 nan 8.270 nan 0.000 0.465 41 G N 1.304 110.115 108.800 0.018 0.000 2.556 41 G HA2 -0.214 3.746 3.960 0.000 0.000 0.215 41 G HA3 -0.214 3.746 3.960 0.000 0.000 0.215 41 G C 1.382 176.286 174.900 0.007 0.000 1.258 41 G CA 0.323 45.429 45.100 0.011 0.000 0.811 41 G HN 0.092 nan 8.290 nan 0.000 0.557 42 L N 0.173 121.399 121.223 0.005 0.000 1.957 42 L HA -0.217 4.123 4.340 0.000 0.000 0.228 42 L C 3.012 179.889 176.870 0.010 0.000 1.086 42 L CA 1.505 56.348 54.840 0.005 0.000 0.796 42 L CB -0.891 41.169 42.059 0.002 0.000 0.900 42 L HN 0.239 nan 8.230 nan 0.000 0.439 43 L N -0.532 120.698 121.223 0.012 0.000 2.026 43 L HA -0.363 3.977 4.340 0.000 0.000 0.231 43 L C 2.570 179.458 176.870 0.031 0.000 1.095 43 L CA 1.974 56.825 54.840 0.019 0.000 0.810 43 L CB -0.915 41.155 42.059 0.018 0.000 0.909 43 L HN 0.376 nan 8.230 nan 0.000 0.444 44 E N -0.319 119.898 120.200 0.029 0.000 2.147 44 E HA -0.255 4.095 4.350 0.000 0.000 0.199 44 E C 2.205 178.824 176.600 0.032 0.000 1.005 44 E CA 1.241 57.661 56.400 0.034 0.000 0.810 44 E CB -0.091 29.615 29.700 0.011 0.000 0.736 44 E HN 0.328 nan 8.360 nan 0.000 0.460 45 K N 0.344 120.752 120.400 0.013 0.000 2.228 45 K HA -0.046 4.274 4.320 0.000 0.000 0.202 45 K C 1.816 178.438 176.600 0.036 0.000 1.051 45 K CA 0.727 57.016 56.287 0.003 0.000 0.960 45 K CB 0.209 32.703 32.500 -0.010 0.000 0.743 45 K HN 0.157 nan 8.250 nan 0.000 0.458 46 E N 0.338 120.564 120.200 0.043 0.000 2.052 46 E HA 0.009 4.359 4.350 0.000 0.000 0.192 46 E C 1.459 178.098 176.600 0.065 0.000 0.958 46 E CA 0.386 56.813 56.400 0.045 0.000 0.835 46 E CB -0.233 29.481 29.700 0.024 0.000 0.811 46 E HN 0.027 nan 8.360 nan 0.000 0.462 47 L N 2.313 123.568 121.223 0.053 0.000 2.821 47 L HA -0.069 4.271 4.340 0.000 0.000 0.254 47 L C 1.694 178.606 176.870 0.069 0.000 1.151 47 L CA 0.404 55.268 54.840 0.041 0.000 0.937 47 L CB -1.503 40.569 42.059 0.023 0.000 1.141 47 L HN 0.146 nan 8.230 nan 0.000 0.425 48 Y N 1.520 121.806 120.300 -0.022 0.000 2.030 48 Y HA -0.390 4.160 4.550 0.000 0.000 0.274 48 Y C 2.736 178.618 175.900 -0.030 0.000 1.153 48 Y CA 1.631 59.714 58.100 -0.029 0.000 1.115 48 Y CB -0.755 37.684 38.460 -0.035 0.000 0.969 48 Y HN 0.427 nan 8.280 nan 0.000 0.488 49 S N 0.900 116.367 115.700 -0.388 0.000 2.374 49 S HA -0.271 4.199 4.470 0.000 0.000 0.227 49 S C 2.202 176.628 174.600 -0.290 0.000 1.037 49 S CA 1.437 59.356 58.200 -0.468 0.000 1.024 49 S CB -1.549 61.523 63.200 -0.212 0.000 0.861 49 S HN 0.632 nan 8.310 nan 0.000 0.456 50 A N 1.657 124.384 122.820 -0.154 0.000 2.298 50 A HA 0.333 4.653 4.320 0.000 0.000 0.215 50 A C 1.537 179.065 177.584 -0.094 0.000 1.193 50 A CA 0.911 52.892 52.037 -0.094 0.000 0.697 50 A CB -1.804 17.168 19.000 -0.047 0.000 0.774 50 A HN 1.895 nan 8.150 nan 0.000 0.492 51 G N -0.471 108.242 108.800 -0.146 0.000 2.460 51 G HA2 -0.112 3.848 3.960 0.000 0.000 0.259 51 G HA3 -0.112 3.848 3.960 0.000 0.000 0.259 51 G C 0.023 174.903 174.900 -0.034 0.000 0.959 51 G CA 0.235 45.275 45.100 -0.101 0.000 1.330 51 G HN 1.454 nan 8.290 nan 0.000 0.451 52 L N 0.217 121.436 121.223 -0.007 0.000 2.777 52 L HA 0.925 5.265 4.340 0.000 0.000 0.195 52 L C 1.328 178.223 176.870 0.042 0.000 1.190 52 L CA 0.099 54.960 54.840 0.035 0.000 0.933 52 L CB 0.682 42.776 42.059 0.057 0.000 1.758 52 L HN 1.475 nan 8.230 nan 0.000 0.515 53 A N -1.060 121.798 122.820 0.064 0.000 3.495 53 A HA 0.255 4.575 4.320 0.000 0.000 0.132 53 A C 0.313 177.943 177.584 0.077 0.000 1.316 53 A CA -0.249 51.819 52.037 0.051 0.000 1.328 53 A CB -0.130 18.893 19.000 0.039 0.000 1.062 53 A HN 0.607 nan 8.150 nan 0.000 0.486 54 R N 0.182 120.773 120.500 0.152 0.000 2.621 54 R HA 0.624 4.964 4.340 0.000 0.000 0.292 54 R C -1.842 174.601 176.300 0.239 0.000 0.969 54 R CA -0.322 55.899 56.100 0.202 0.000 0.887 54 R CB 2.201 32.630 30.300 0.215 0.000 1.180 54 R HN 0.236 nan 8.270 nan 0.000 0.450 55 V N 4.219 124.228 119.914 0.158 0.000 2.235 55 V HA 0.157 4.277 4.120 0.000 0.000 0.266 55 V C -0.613 175.549 176.094 0.114 0.000 1.055 55 V CA -0.695 61.666 62.300 0.101 0.000 0.844 55 V CB 0.837 32.705 31.823 0.075 0.000 1.097 55 V HN 0.802 nan 8.190 nan 0.000 0.453 56 D N 3.098 123.567 120.400 0.114 0.000 2.372 56 D HA 0.553 5.193 4.640 0.000 0.000 0.243 56 D C -0.125 176.235 176.300 0.100 0.000 1.297 56 D CA 0.299 54.378 54.000 0.132 0.000 0.958 56 D CB 0.867 41.748 40.800 0.134 0.000 1.114 56 D HN 0.354 nan 8.370 nan 0.000 0.496 57 I N 0.240 120.890 120.570 0.132 0.000 2.686 57 I HA 0.079 4.249 4.170 0.000 0.000 0.280 57 I C -1.125 175.084 176.117 0.154 0.000 1.322 57 I CA -0.394 60.965 61.300 0.098 0.000 1.107 57 I CB 1.304 39.358 38.000 0.090 0.000 1.366 57 I HN 0.225 nan 8.210 nan 0.000 0.443 58 E N 5.800 126.052 120.200 0.086 0.000 2.195 58 E HA 0.638 4.988 4.350 0.000 0.000 0.271 58 E C -0.748 175.861 176.600 0.015 0.000 0.923 58 E CA -0.920 55.550 56.400 0.115 0.000 0.790 58 E CB 2.418 32.173 29.700 0.092 0.000 1.155 58 E HN 0.377 nan 8.360 nan 0.000 0.402 59 R N 0.635 121.152 120.500 0.028 0.000 2.960 59 R HA 0.781 5.121 4.340 0.000 0.000 0.249 59 R C -0.196 176.106 176.300 0.003 0.000 1.192 59 R CA -0.519 55.541 56.100 -0.068 0.000 1.035 59 R CB 1.732 31.885 30.300 -0.245 0.000 1.234 59 R HN 0.615 nan 8.270 nan 0.000 0.493 60 A N -0.473 122.333 122.820 -0.025 0.000 1.461 60 A HA 0.489 4.809 4.320 0.000 0.000 0.209 60 A C -0.981 176.597 177.584 -0.010 0.000 1.769 60 A CA 0.679 52.716 52.037 0.000 0.000 1.456 60 A CB 0.462 19.460 19.000 -0.003 0.000 1.363 60 A HN 0.702 nan 8.150 nan 0.000 0.395 61 A N 0.426 123.228 122.820 -0.032 0.000 1.943 61 A HA 0.478 4.798 4.320 0.000 0.000 0.293 61 A C -0.635 176.923 177.584 -0.043 0.000 1.143 61 A CA 0.293 52.312 52.037 -0.031 0.000 0.916 61 A CB -0.376 18.613 19.000 -0.017 0.000 1.297 61 A HN 0.660 nan 8.150 nan 0.000 0.372 62 D N 0.650 121.013 120.400 -0.061 0.000 2.811 62 D HA -0.149 4.491 4.640 0.000 0.000 0.231 62 D C -0.300 175.964 176.300 -0.060 0.000 1.157 62 D CA 1.573 55.535 54.000 -0.064 0.000 0.716 62 D CB -0.737 40.035 40.800 -0.047 0.000 1.077 62 D HN 0.619 nan 8.370 nan 0.000 0.428 63 N N 0.385 119.046 118.700 -0.066 0.000 2.727 63 N HA 0.197 4.937 4.740 0.000 0.000 0.252 63 N C -0.237 175.231 175.510 -0.072 0.000 1.283 63 N CA -0.209 52.807 53.050 -0.056 0.000 0.782 63 N CB 1.671 40.135 38.487 -0.038 0.000 1.199 63 N HN -0.125 nan 8.380 nan 0.000 0.520 64 V N 0.934 120.796 119.914 -0.086 0.000 2.834 64 V HA 0.380 4.500 4.120 0.000 0.000 0.301 64 V C 1.365 177.419 176.094 -0.066 0.000 1.066 64 V CA -0.066 62.172 62.300 -0.104 0.000 1.052 64 V CB 1.447 33.198 31.823 -0.121 0.000 1.021 64 V HN 0.577 nan 8.190 nan 0.000 0.480 65 A N 3.131 125.918 122.820 -0.056 0.000 1.972 65 A HA 0.523 4.843 4.320 0.000 0.000 0.219 65 A C 0.631 178.196 177.584 -0.031 0.000 1.467 65 A CA 0.770 52.790 52.037 -0.028 0.000 0.631 65 A CB -0.237 18.763 19.000 -0.001 0.000 1.143 65 A HN 1.350 nan 8.150 nan 0.000 0.502 66 V N -0.734 119.166 119.914 -0.022 0.000 3.553 66 V HA -0.133 3.987 4.120 0.000 0.000 0.508 66 V C -0.268 175.797 176.094 -0.047 0.000 0.682 66 V CA 0.965 63.249 62.300 -0.026 0.000 2.060 66 V CB -1.682 30.121 31.823 -0.033 0.000 2.485 66 V HN 0.915 nan 8.190 nan 0.000 0.510 67 T N 2.871 117.377 114.554 -0.081 0.000 4.205 67 T HA 0.266 4.616 4.350 0.000 0.000 0.219 67 T C -0.386 174.135 174.700 -0.298 0.000 0.975 67 T CA -0.200 61.800 62.100 -0.166 0.000 1.484 67 T CB 0.690 69.455 68.868 -0.172 0.000 0.805 67 T HN 0.897 nan 8.240 nan 0.000 0.616 68 V N 3.514 123.326 119.914 -0.170 0.000 2.644 68 V HA -0.080 4.040 4.120 0.000 0.000 0.303 68 V C 0.614 176.591 176.094 -0.195 0.000 1.058 68 V CA 0.504 62.721 62.300 -0.137 0.000 1.228 68 V CB -0.496 31.295 31.823 -0.054 0.000 0.861 68 V HN 0.644 nan 8.190 nan 0.000 0.484 69 H N 4.159 123.238 119.070 0.015 0.000 2.820 69 H HA 0.429 4.985 4.556 0.000 0.000 0.278 69 H C -0.166 175.164 175.328 0.003 0.000 1.142 69 H CA -0.236 55.818 56.048 0.011 0.000 1.346 69 H CB 1.189 30.960 29.762 0.015 0.000 1.438 69 H HN 0.453 nan 8.280 nan 0.000 0.473 70 V N 1.919 121.887 119.914 0.090 0.000 2.769 70 V HA 0.338 4.458 4.120 0.000 0.000 0.312 70 V C 1.196 177.308 176.094 0.030 0.000 1.058 70 V CA -0.474 61.852 62.300 0.042 0.000 0.952 70 V CB 1.721 33.551 31.823 0.012 0.000 1.019 70 V HN 0.797 nan 8.190 nan 0.000 0.445 71 A N 2.740 125.562 122.820 0.004 0.000 1.874 71 A HA 0.081 4.401 4.320 0.000 0.000 0.214 71 A C 1.179 178.755 177.584 -0.014 0.000 1.189 71 A CA 0.859 52.890 52.037 -0.009 0.000 0.615 71 A CB -0.107 18.875 19.000 -0.030 0.000 0.830 71 A HN 0.776 nan 8.150 nan 0.000 0.443 72 K N 0.489 120.874 120.400 -0.025 0.000 2.655 72 K HA 0.227 4.548 4.320 0.000 0.000 0.213 72 K C -2.229 174.359 176.600 -0.020 0.000 1.126 72 K CA -1.686 54.585 56.287 -0.026 0.000 1.076 72 K CB 1.019 33.494 32.500 -0.042 0.000 1.644 72 K HN 0.238 nan 8.250 nan 0.000 0.523 73 P HA -0.271 nan 4.420 nan 0.000 0.220 73 P C 1.120 178.413 177.300 -0.012 0.000 1.142 73 P CA 1.281 64.376 63.100 -0.008 0.000 0.801 73 P CB 0.296 31.995 31.700 -0.002 0.000 0.764 74 G N 1.036 109.827 108.800 -0.014 0.000 2.866 74 G HA2 -0.242 3.718 3.960 0.000 0.000 0.207 74 G HA3 -0.242 3.718 3.960 0.000 0.000 0.207 74 G C 1.568 176.458 174.900 -0.016 0.000 1.402 74 G CA 1.594 46.685 45.100 -0.014 0.000 0.830 74 G HN 0.100 nan 8.290 nan 0.000 0.644 75 V N 0.625 120.527 119.914 -0.021 0.000 2.352 75 V HA -0.320 3.800 4.120 0.000 0.000 0.266 75 V C 2.989 179.073 176.094 -0.017 0.000 1.117 75 V CA 2.129 64.415 62.300 -0.022 0.000 1.109 75 V CB -1.124 30.680 31.823 -0.033 0.000 0.705 75 V HN 0.293 nan 8.190 nan 0.000 0.455 76 V N -0.559 119.345 119.914 -0.017 0.000 2.216 76 V HA -0.244 3.876 4.120 0.000 0.000 0.243 76 V C 2.208 178.295 176.094 -0.012 0.000 1.044 76 V CA 2.148 64.440 62.300 -0.013 0.000 0.995 76 V CB -0.667 31.148 31.823 -0.014 0.000 0.633 76 V HN 0.347 nan 8.190 nan 0.000 0.446 77 I N 0.305 120.867 120.570 -0.012 0.000 2.064 77 I HA -0.120 4.050 4.170 0.000 0.000 0.234 77 I C 1.497 177.608 176.117 -0.010 0.000 1.019 77 I CA 2.491 63.785 61.300 -0.011 0.000 1.301 77 I CB -1.941 36.053 38.000 -0.011 0.000 1.017 77 I HN 0.661 nan 8.210 nan 0.000 0.392 78 G N 0.557 109.351 108.800 -0.010 0.000 2.416 78 G HA2 -0.157 3.803 3.960 0.000 0.000 0.203 78 G HA3 -0.157 3.803 3.960 0.000 0.000 0.203 78 G C -0.131 174.764 174.900 -0.008 0.000 1.227 78 G CA -0.159 44.936 45.100 -0.009 0.000 1.041 78 G HN 0.653 nan 8.290 nan 0.000 0.546 79 R N 0.566 121.062 120.500 -0.007 0.000 2.316 79 R HA 0.497 4.837 4.340 0.000 0.000 0.314 79 R C 1.248 177.544 176.300 -0.006 0.000 1.069 79 R CA 0.438 56.535 56.100 -0.007 0.000 0.959 79 R CB 0.661 30.957 30.300 -0.006 0.000 0.987 79 R HN 2.500 nan 8.270 nan 0.000 0.446 80 G N 2.007 110.804 108.800 -0.006 0.000 2.320 80 G HA2 -0.269 3.691 3.960 0.000 0.000 0.291 80 G HA3 -0.269 3.691 3.960 0.000 0.000 0.291 80 G C 0.850 175.746 174.900 -0.007 0.000 0.994 80 G CA 0.821 45.918 45.100 -0.006 0.000 0.760 80 G HN 1.646 nan 8.290 nan 0.000 0.514 81 G N -1.111 107.684 108.800 -0.007 0.000 2.215 81 G HA2 0.104 4.064 3.960 0.000 0.000 0.198 81 G HA3 0.104 4.064 3.960 0.000 0.000 0.198 81 G C 0.580 175.475 174.900 -0.008 0.000 1.047 81 G CA 1.028 46.123 45.100 -0.008 0.000 0.747 81 G HN 1.614 nan 8.290 nan 0.000 0.495 82 E N 0.357 120.552 120.200 -0.008 0.000 2.060 82 E HA 0.064 4.414 4.350 0.000 0.000 0.189 82 E C 2.173 178.768 176.600 -0.008 0.000 0.974 82 E CA 1.218 57.614 56.400 -0.007 0.000 0.808 82 E CB -0.299 29.397 29.700 -0.007 0.000 0.768 82 E HN 0.505 nan 8.360 nan 0.000 0.453 83 R N 0.480 120.975 120.500 -0.008 0.000 2.062 83 R HA 0.050 4.390 4.340 0.000 0.000 0.231 83 R C 2.520 178.815 176.300 -0.009 0.000 1.136 83 R CA 1.373 57.468 56.100 -0.008 0.000 0.948 83 R CB -0.591 29.704 30.300 -0.007 0.000 0.845 83 R HN 0.419 nan 8.270 nan 0.000 0.430 84 I N 1.082 121.646 120.570 -0.011 0.000 2.730 84 I HA -0.312 3.858 4.170 0.000 0.000 0.266 84 I C 1.932 178.041 176.117 -0.013 0.000 1.228 84 I CA 1.219 62.512 61.300 -0.013 0.000 1.445 84 I CB -0.052 37.940 38.000 -0.014 0.000 1.102 84 I HN 0.201 nan 8.210 nan 0.000 0.464 85 R N 0.242 120.735 120.500 -0.011 0.000 2.051 85 R HA 0.008 4.348 4.340 0.000 0.000 0.218 85 R C 1.965 178.259 176.300 -0.011 0.000 1.188 85 R CA 1.924 58.017 56.100 -0.011 0.000 0.992 85 R CB -1.067 29.227 30.300 -0.010 0.000 0.883 85 R HN 0.146 nan 8.270 nan 0.000 0.444 86 V N 2.012 121.921 119.914 -0.009 0.000 2.250 86 V HA -0.328 3.792 4.120 0.000 0.000 0.253 86 V C 2.424 178.512 176.094 -0.009 0.000 1.065 86 V CA 2.361 64.656 62.300 -0.008 0.000 1.039 86 V CB -0.676 31.143 31.823 -0.007 0.000 0.647 86 V HN 0.304 nan 8.190 nan 0.000 0.446 87 L N -0.882 120.336 121.223 -0.009 0.000 2.005 87 L HA -0.161 4.179 4.340 0.000 0.000 0.207 87 L C 2.700 179.563 176.870 -0.013 0.000 1.072 87 L CA 1.819 56.653 54.840 -0.010 0.000 0.744 87 L CB -0.669 41.385 42.059 -0.009 0.000 0.895 87 L HN 0.177 nan 8.230 nan 0.000 0.433 88 R N -0.001 120.491 120.500 -0.014 0.000 2.226 88 R HA -0.252 4.088 4.340 0.000 0.000 0.246 88 R C 2.139 178.429 176.300 -0.017 0.000 1.161 88 R CA 1.833 57.922 56.100 -0.017 0.000 0.997 88 R CB -0.017 30.272 30.300 -0.017 0.000 0.870 88 R HN 0.449 nan 8.270 nan 0.000 0.465 89 E N -0.385 119.806 120.200 -0.015 0.000 2.079 89 E HA -0.101 4.249 4.350 0.000 0.000 0.191 89 E C 1.521 178.113 176.600 -0.014 0.000 0.961 89 E CA 0.195 56.586 56.400 -0.015 0.000 0.823 89 E CB 0.122 29.814 29.700 -0.012 0.000 0.789 89 E HN 0.156 nan 8.360 nan 0.000 0.459 90 E N 1.075 121.268 120.200 -0.012 0.000 2.233 90 E HA -0.226 4.124 4.350 0.000 0.000 0.199 90 E C 2.197 178.789 176.600 -0.014 0.000 1.004 90 E CA 0.994 57.387 56.400 -0.011 0.000 0.819 90 E CB -0.242 29.453 29.700 -0.009 0.000 0.738 90 E HN 0.426 nan 8.360 nan 0.000 0.478 91 L N -0.567 120.646 121.223 -0.016 0.000 2.141 91 L HA -0.069 4.271 4.340 0.000 0.000 0.209 91 L C 2.191 179.047 176.870 -0.025 0.000 1.094 91 L CA 1.623 56.451 54.840 -0.021 0.000 0.763 91 L CB -0.180 41.865 42.059 -0.023 0.000 0.908 91 L HN 0.003 nan 8.230 nan 0.000 0.437 92 A N -0.391 122.415 122.820 -0.023 0.000 1.970 92 A HA -0.052 4.268 4.320 0.000 0.000 0.216 92 A C 1.826 179.397 177.584 -0.022 0.000 1.170 92 A CA 0.675 52.697 52.037 -0.025 0.000 0.645 92 A CB -0.253 18.733 19.000 -0.023 0.000 0.816 92 A HN 0.298 nan 8.150 nan 0.000 0.447 93 K N -0.302 120.087 120.400 -0.018 0.000 2.743 93 K HA 0.180 4.500 4.320 0.000 0.000 0.219 93 K C 0.506 177.097 176.600 -0.015 0.000 1.003 93 K CA 0.384 56.661 56.287 -0.015 0.000 1.156 93 K CB -0.243 32.250 32.500 -0.012 0.000 0.932 93 K HN 0.600 nan 8.250 nan 0.000 0.490 94 L N -1.352 119.860 121.223 -0.019 0.000 3.857 94 L HA 0.047 4.387 4.340 0.000 0.000 0.369 94 L C -0.681 176.174 176.870 -0.025 0.000 1.105 94 L CA 0.157 54.986 54.840 -0.018 0.000 1.360 94 L CB 1.041 43.090 42.059 -0.016 0.000 1.813 94 L HN 0.071 nan 8.230 nan 0.000 0.630 95 T N -3.424 111.111 114.554 -0.031 0.000 3.355 95 T HA 0.365 4.715 4.350 0.000 0.000 0.324 95 T C 0.843 175.519 174.700 -0.040 0.000 0.932 95 T CA -0.057 62.019 62.100 -0.041 0.000 1.032 95 T CB 1.000 69.837 68.868 -0.053 0.000 1.027 95 T HN 0.063 nan 8.240 nan 0.000 0.456 96 G N 2.354 111.131 108.800 -0.039 0.000 2.498 96 G HA2 -0.136 3.824 3.960 0.000 0.000 0.219 96 G HA3 -0.136 3.824 3.960 0.000 0.000 0.219 96 G C 1.482 176.357 174.900 -0.042 0.000 1.119 96 G CA 0.187 45.265 45.100 -0.036 0.000 0.766 96 G HN 0.670 nan 8.290 nan 0.000 0.552 97 K N 0.600 120.969 120.400 -0.052 0.000 2.207 97 K HA -0.213 4.107 4.320 0.000 0.000 0.208 97 K C 0.972 177.540 176.600 -0.053 0.000 1.046 97 K CA 1.037 57.288 56.287 -0.061 0.000 0.929 97 K CB -0.547 31.903 32.500 -0.082 0.000 0.720 97 K HN 0.599 nan 8.250 nan 0.000 0.463 98 N N -0.299 118.373 118.700 -0.046 0.000 2.695 98 N HA -0.185 4.555 4.740 0.000 0.000 0.281 98 N C -1.228 174.255 175.510 -0.044 0.000 1.648 98 N CA 0.816 53.843 53.050 -0.039 0.000 1.250 98 N CB -0.787 37.680 38.487 -0.034 0.000 0.876 98 N HN 0.010 nan 8.380 nan 0.000 0.473 99 V N 2.257 122.146 119.914 -0.041 0.000 3.147 99 V HA 0.925 5.045 4.120 0.000 0.000 0.306 99 V C 0.833 176.906 176.094 -0.035 0.000 1.209 99 V CA 0.340 62.614 62.300 -0.043 0.000 1.023 99 V CB 1.617 33.407 31.823 -0.055 0.000 1.059 99 V HN 1.076 nan 8.190 nan 0.000 0.435 100 A N 4.033 126.832 122.820 -0.034 0.000 2.529 100 A HA 0.754 5.074 4.320 0.000 0.000 0.243 100 A C 0.328 177.893 177.584 -0.031 0.000 1.781 100 A CA 0.498 52.518 52.037 -0.029 0.000 0.877 100 A CB -0.160 18.824 19.000 -0.027 0.000 1.601 100 A HN 1.996 nan 8.150 nan 0.000 0.674 101 L N -0.666 120.538 121.223 -0.032 0.000 4.450 101 L HA 0.026 4.366 4.340 0.000 0.000 0.217 101 L C -1.486 175.361 176.870 -0.039 0.000 1.090 101 L CA -0.566 54.253 54.840 -0.036 0.000 1.395 101 L CB -0.774 41.267 42.059 -0.030 0.000 1.704 101 L HN 0.777 nan 8.230 nan 0.000 0.713 102 N N 0.826 119.498 118.700 -0.046 0.000 2.424 102 N HA 0.569 5.309 4.740 0.000 0.000 0.257 102 N C -0.410 175.060 175.510 -0.067 0.000 1.250 102 N CA -0.269 52.752 53.050 -0.048 0.000 0.946 102 N CB 1.953 40.412 38.487 -0.047 0.000 1.175 102 N HN 0.156 nan 8.380 nan 0.000 0.477 103 V N 0.820 120.700 119.914 -0.057 0.000 2.577 103 V HA 0.272 4.392 4.120 0.000 0.000 0.303 103 V C -0.313 175.753 176.094 -0.047 0.000 1.042 103 V CA -0.736 61.528 62.300 -0.060 0.000 0.872 103 V CB 1.763 33.565 31.823 -0.033 0.000 0.998 103 V HN 0.479 nan 8.190 nan 0.000 0.423 104 Q N 2.630 122.396 119.800 -0.057 0.000 2.331 104 Q HA 0.413 4.753 4.340 0.000 0.000 0.267 104 Q C -0.422 175.628 176.000 0.084 0.000 1.006 104 Q CA -0.471 55.349 55.803 0.028 0.000 0.818 104 Q CB 2.972 31.760 28.738 0.083 0.000 1.276 104 Q HN 0.830 nan 8.270 nan 0.000 0.450 105 E N 1.554 121.792 120.200 0.063 0.000 2.390 105 E HA 0.137 4.487 4.350 0.000 0.000 0.261 105 E C -0.941 175.700 176.600 0.068 0.000 1.076 105 E CA -0.292 56.138 56.400 0.051 0.000 0.905 105 E CB 0.935 30.652 29.700 0.028 0.000 0.984 105 E HN 0.248 nan 8.360 nan 0.000 0.427 106 V N 4.841 124.783 119.914 0.046 0.000 2.304 106 V HA 0.057 4.177 4.120 0.000 0.000 0.262 106 V C -0.772 175.328 176.094 0.010 0.000 1.061 106 V CA -0.624 61.693 62.300 0.028 0.000 0.872 106 V CB 0.698 32.532 31.823 0.018 0.000 1.077 106 V HN 0.635 nan 8.190 nan 0.000 0.480 107 Q N 4.019 123.823 119.800 0.007 0.000 2.263 107 Q HA 0.221 4.561 4.340 0.000 0.000 0.270 107 Q C 0.487 176.484 176.000 -0.006 0.000 1.104 107 Q CA 0.391 56.194 55.803 0.001 0.000 0.909 107 Q CB -0.437 28.301 28.738 0.001 0.000 1.214 107 Q HN 0.748 nan 8.270 nan 0.000 0.400 108 N N 2.655 121.352 118.700 -0.006 0.000 2.471 108 N HA -0.129 4.611 4.740 0.000 0.000 0.286 108 N C -2.139 173.365 175.510 -0.010 0.000 1.327 108 N CA 0.357 53.403 53.050 -0.008 0.000 0.657 108 N CB 0.215 38.697 38.487 -0.008 0.000 0.901 108 N HN 0.441 nan 8.380 nan 0.000 0.531 109 P HA -0.030 nan 4.420 nan 0.000 0.239 109 P C 0.249 177.543 177.300 -0.010 0.000 1.184 109 P CA 0.618 63.710 63.100 -0.013 0.000 0.760 109 P CB 0.128 31.818 31.700 -0.017 0.000 0.884 110 N N -0.103 118.593 118.700 -0.007 0.000 2.515 110 N HA 0.070 4.810 4.740 0.000 0.000 0.191 110 N C 0.626 176.136 175.510 0.001 0.000 1.182 110 N CA 0.544 53.593 53.050 -0.001 0.000 0.879 110 N CB -0.313 38.174 38.487 0.000 0.000 0.984 110 N HN 0.235 nan 8.380 nan 0.000 0.453 111 L N -0.985 120.236 121.223 -0.004 0.000 3.165 111 L HA 0.320 4.660 4.340 0.000 0.000 0.327 111 L C -0.517 176.350 176.870 -0.006 0.000 1.294 111 L CA -0.095 54.744 54.840 -0.002 0.000 0.838 111 L CB 0.618 42.671 42.059 -0.009 0.000 1.274 111 L HN -0.168 nan 8.230 nan 0.000 0.590 112 S N 0.425 116.120 115.700 -0.008 0.000 2.399 112 S HA 0.421 4.891 4.470 0.000 0.000 0.215 112 S C 1.211 175.800 174.600 -0.018 0.000 1.456 112 S CA -0.010 58.180 58.200 -0.017 0.000 1.199 112 S CB 1.693 64.880 63.200 -0.022 0.000 1.063 112 S HN 0.427 nan 8.310 nan 0.000 0.476 113 A N 5.408 128.220 122.820 -0.014 0.000 1.923 113 A HA -0.170 4.150 4.320 0.000 0.000 0.222 113 A C -0.560 176.981 177.584 -0.071 0.000 1.258 113 A CA 2.238 54.256 52.037 -0.032 0.000 0.670 113 A CB -1.971 17.002 19.000 -0.046 0.000 0.834 113 A HN 0.531 nan 8.150 nan 0.000 0.470 114 P HA -0.172 nan 4.420 nan 0.000 0.212 114 P C 1.637 178.902 177.300 -0.059 0.000 1.178 114 P CA 1.252 64.302 63.100 -0.084 0.000 0.915 114 P CB -0.215 31.454 31.700 -0.051 0.000 0.788 115 L N -0.979 120.222 121.223 -0.036 0.000 1.990 115 L HA -0.217 4.123 4.340 0.000 0.000 0.213 115 L C 2.456 179.310 176.870 -0.027 0.000 1.072 115 L CA 1.668 56.491 54.840 -0.028 0.000 0.755 115 L CB -1.398 40.647 42.059 -0.024 0.000 0.889 115 L HN -0.145 nan 8.230 nan 0.000 0.432 116 V N 0.045 119.947 119.914 -0.020 0.000 2.278 116 V HA -0.401 3.719 4.120 0.000 0.000 0.251 116 V C 2.701 178.789 176.094 -0.011 0.000 1.062 116 V CA 2.003 64.298 62.300 -0.007 0.000 1.038 116 V CB -1.294 30.533 31.823 0.006 0.000 0.646 116 V HN 0.556 nan 8.190 nan 0.000 0.447 117 A N -0.638 122.165 122.820 -0.029 0.000 1.837 117 A HA -0.348 3.972 4.320 0.000 0.000 0.216 117 A C 2.149 179.709 177.584 -0.040 0.000 1.210 117 A CA 2.438 54.452 52.037 -0.039 0.000 0.632 117 A CB -0.864 18.080 19.000 -0.093 0.000 0.843 117 A HN 0.607 nan 8.150 nan 0.000 0.448 118 Q N -1.433 118.336 119.800 -0.051 0.000 2.065 118 Q HA -0.366 3.974 4.340 0.000 0.000 0.213 118 Q C 2.288 178.277 176.000 -0.018 0.000 1.012 118 Q CA 2.357 58.146 55.803 -0.023 0.000 0.876 118 Q CB -0.364 28.390 28.738 0.027 0.000 0.954 118 Q HN 0.564 nan 8.270 nan 0.000 0.413 119 R N 0.491 120.977 120.500 -0.023 0.000 2.189 119 R HA -0.240 4.100 4.340 0.000 0.000 0.252 119 R C 1.897 178.178 176.300 -0.032 0.000 1.134 119 R CA 2.301 58.383 56.100 -0.030 0.000 0.954 119 R CB -1.056 29.233 30.300 -0.017 0.000 0.890 119 R HN 0.247 nan 8.270 nan 0.000 0.443 120 V N 0.458 120.367 119.914 -0.009 0.000 2.216 120 V HA -0.202 3.918 4.120 0.000 0.000 0.243 120 V C 2.401 178.486 176.094 -0.014 0.000 1.044 120 V CA 2.083 64.388 62.300 0.007 0.000 0.995 120 V CB -1.505 30.337 31.823 0.032 0.000 0.633 120 V HN 0.606 nan 8.190 nan 0.000 0.446 121 A N -0.038 122.774 122.820 -0.014 0.000 1.879 121 A HA -0.452 3.868 4.320 0.000 0.000 0.234 121 A C 2.057 179.614 177.584 -0.044 0.000 1.742 121 A CA 3.071 55.093 52.037 -0.024 0.000 0.775 121 A CB -1.250 17.719 19.000 -0.051 0.000 0.849 121 A HN 0.673 nan 8.150 nan 0.000 0.487 122 E N -1.071 119.096 120.200 -0.055 0.000 2.082 122 E HA -0.334 4.016 4.350 0.000 0.000 0.215 122 E C 2.315 178.794 176.600 -0.200 0.000 1.048 122 E CA 1.984 58.327 56.400 -0.096 0.000 0.869 122 E CB -0.337 29.306 29.700 -0.094 0.000 0.773 122 E HN 0.796 nan 8.360 nan 0.000 0.466 123 Q N -0.024 119.610 119.800 -0.277 0.000 2.152 123 Q HA -0.205 4.135 4.340 0.000 0.000 0.206 123 Q C 2.309 178.217 176.000 -0.155 0.000 0.985 123 Q CA 1.350 56.864 55.803 -0.482 0.000 0.863 123 Q CB -0.273 28.311 28.738 -0.256 0.000 0.904 123 Q HN 0.452 nan 8.270 nan 0.000 0.422 124 I N 0.520 121.076 120.570 -0.023 0.000 2.394 124 I HA -0.217 3.953 4.170 0.000 0.000 0.251 124 I C 1.936 178.091 176.117 0.064 0.000 1.136 124 I CA 1.098 62.443 61.300 0.075 0.000 1.425 124 I CB -0.311 37.739 38.000 0.083 0.000 1.079 124 I HN 0.244 nan 8.210 nan 0.000 0.425 125 E N 0.992 121.183 120.200 -0.016 0.000 2.112 125 E HA -0.114 4.236 4.350 0.000 0.000 0.190 125 E C 1.917 178.494 176.600 -0.039 0.000 0.979 125 E CA 0.562 56.940 56.400 -0.037 0.000 0.814 125 E CB -0.032 29.630 29.700 -0.063 0.000 0.762 125 E HN 0.410 nan 8.360 nan 0.000 0.460 126 R N 0.685 121.123 120.500 -0.104 0.000 2.369 126 R HA 0.035 4.375 4.340 0.000 0.000 0.200 126 R C 0.165 176.579 176.300 0.190 0.000 1.046 126 R CA 0.264 56.325 56.100 -0.065 0.000 1.057 126 R CB -0.200 29.830 30.300 -0.450 0.000 0.888 126 R HN 0.125 nan 8.270 nan 0.000 0.474 127 R N -2.332 118.269 120.500 0.169 0.000 3.951 127 R HA -0.189 4.151 4.340 0.000 0.000 0.352 127 R C -0.295 176.209 176.300 0.340 0.000 1.178 127 R CA 0.565 56.802 56.100 0.228 0.000 0.949 127 R CB -2.193 28.210 30.300 0.173 0.000 1.452 127 R HN 0.057 nan 8.270 nan 0.000 0.540 128 F N 0.954 120.936 119.950 0.054 0.000 2.460 128 F HA 0.153 4.680 4.527 0.000 0.000 0.292 128 F C 1.748 177.579 175.800 0.051 0.000 1.280 128 F CA -0.053 57.975 58.000 0.046 0.000 1.306 128 F CB 0.020 39.044 39.000 0.039 0.000 1.316 128 F HN 0.135 nan 8.300 nan 0.000 0.523 129 A N 0.938 123.864 122.820 0.176 0.000 2.544 129 A HA 0.431 4.751 4.320 0.000 0.000 0.301 129 A C 0.998 178.660 177.584 0.131 0.000 1.368 129 A CA -0.438 51.656 52.037 0.095 0.000 1.045 129 A CB -0.771 18.242 19.000 0.021 0.000 1.129 129 A HN 0.567 nan 8.150 nan 0.000 0.540 130 V N 3.866 123.853 119.914 0.122 0.000 2.232 130 V HA -0.388 3.732 4.120 0.000 0.000 0.251 130 V C 2.640 178.793 176.094 0.097 0.000 1.048 130 V CA 2.687 65.053 62.300 0.111 0.000 1.029 130 V CB -1.136 30.741 31.823 0.089 0.000 0.658 130 V HN 1.014 nan 8.190 nan 0.000 0.464 131 R N -0.343 120.205 120.500 0.079 0.000 2.094 131 R HA -0.206 4.134 4.340 0.000 0.000 0.239 131 R C 2.608 178.952 176.300 0.074 0.000 1.137 131 R CA 2.110 58.255 56.100 0.075 0.000 0.943 131 R CB -0.296 30.042 30.300 0.063 0.000 0.850 131 R HN 0.506 nan 8.270 nan 0.000 0.433 132 R N -0.213 120.327 120.500 0.066 0.000 2.115 132 R HA -0.203 4.137 4.340 0.000 0.000 0.239 132 R C 2.392 178.740 176.300 0.080 0.000 1.133 132 R CA 1.745 57.882 56.100 0.062 0.000 0.935 132 R CB -0.721 29.607 30.300 0.045 0.000 0.853 132 R HN 0.322 nan 8.270 nan 0.000 0.433 133 A N 1.268 124.153 122.820 0.109 0.000 1.958 133 A HA -0.216 4.104 4.320 0.000 0.000 0.221 133 A C 2.179 179.818 177.584 0.092 0.000 1.178 133 A CA 1.655 53.768 52.037 0.127 0.000 0.642 133 A CB -0.653 18.444 19.000 0.161 0.000 0.816 133 A HN 0.255 nan 8.150 nan 0.000 0.453 134 I N -0.852 119.768 120.570 0.084 0.000 2.094 134 I HA -0.260 3.910 4.170 0.000 0.000 0.234 134 I C 2.467 178.623 176.117 0.064 0.000 1.063 134 I CA 1.717 63.061 61.300 0.072 0.000 1.328 134 I CB -0.528 37.518 38.000 0.077 0.000 1.058 134 I HN 0.258 nan 8.210 nan 0.000 0.400 135 K N 0.608 121.047 120.400 0.066 0.000 2.077 135 K HA -0.303 4.017 4.320 0.000 0.000 0.213 135 K C 2.177 178.809 176.600 0.052 0.000 1.051 135 K CA 1.891 58.213 56.287 0.059 0.000 0.929 135 K CB -0.363 32.170 32.500 0.057 0.000 0.715 135 K HN 0.418 nan 8.250 nan 0.000 0.451 136 Q N -0.002 119.831 119.800 0.055 0.000 2.030 136 Q HA -0.192 4.148 4.340 0.000 0.000 0.204 136 Q C 2.328 178.356 176.000 0.048 0.000 0.986 136 Q CA 1.555 57.389 55.803 0.052 0.000 0.843 136 Q CB -0.288 28.487 28.738 0.062 0.000 0.904 136 Q HN 0.409 nan 8.270 nan 0.000 0.420 137 A N 0.568 123.419 122.820 0.052 0.000 1.869 137 A HA -0.221 4.099 4.320 0.000 0.000 0.218 137 A C 2.349 179.957 177.584 0.039 0.000 1.203 137 A CA 2.115 54.178 52.037 0.044 0.000 0.638 137 A CB -1.118 17.909 19.000 0.045 0.000 0.831 137 A HN 0.258 nan 8.150 nan 0.000 0.450 138 V N -0.119 119.819 119.914 0.040 0.000 2.380 138 V HA -0.313 3.807 4.120 0.000 0.000 0.251 138 V C 2.669 178.784 176.094 0.035 0.000 1.063 138 V CA 2.184 64.506 62.300 0.037 0.000 1.055 138 V CB -0.976 30.869 31.823 0.036 0.000 0.657 138 V HN 0.564 nan 8.190 nan 0.000 0.455 139 Q N 0.719 120.540 119.800 0.036 0.000 1.895 139 Q HA -0.228 4.112 4.340 0.000 0.000 0.217 139 Q C 2.511 178.527 176.000 0.026 0.000 1.003 139 Q CA 2.251 58.073 55.803 0.031 0.000 0.871 139 Q CB -0.442 28.315 28.738 0.032 0.000 0.941 139 Q HN 0.645 nan 8.270 nan 0.000 0.421 140 R N -0.403 120.113 120.500 0.026 0.000 2.162 140 R HA -0.202 4.138 4.340 0.000 0.000 0.245 140 R C 2.333 178.643 176.300 0.017 0.000 1.129 140 R CA 2.082 58.195 56.100 0.020 0.000 0.940 140 R CB -1.226 29.087 30.300 0.021 0.000 0.875 140 R HN 0.159 nan 8.270 nan 0.000 0.437 141 V N 0.686 120.613 119.914 0.021 0.000 2.546 141 V HA -0.266 3.854 4.120 0.000 0.000 0.254 141 V C 2.119 178.224 176.094 0.017 0.000 1.076 141 V CA 1.916 64.228 62.300 0.021 0.000 1.087 141 V CB -0.408 31.434 31.823 0.031 0.000 0.674 141 V HN 0.290 nan 8.190 nan 0.000 0.470 142 M N -0.606 119.005 119.600 0.019 0.000 2.556 142 M HA 0.107 4.587 4.480 0.000 0.000 0.264 142 M C 1.967 178.273 176.300 0.010 0.000 1.163 142 M CA 1.278 56.587 55.300 0.016 0.000 1.186 142 M CB -0.384 32.230 32.600 0.024 0.000 1.321 142 M HN 0.287 nan 8.290 nan 0.000 0.485 143 E N -0.374 119.834 120.200 0.013 0.000 2.396 143 E HA -0.119 4.231 4.350 0.000 0.000 0.200 143 E C 0.206 176.809 176.600 0.005 0.000 1.023 143 E CA 1.303 57.709 56.400 0.010 0.000 0.857 143 E CB 0.075 29.784 29.700 0.014 0.000 0.775 143 E HN 0.517 nan 8.360 nan 0.000 0.525 144 S N -1.328 114.374 115.700 0.003 0.000 2.741 144 S HA 0.561 5.031 4.470 0.000 0.000 0.247 144 S C 0.440 175.034 174.600 -0.009 0.000 1.050 144 S CA -0.303 57.895 58.200 -0.002 0.000 1.025 144 S CB 0.993 64.193 63.200 -0.001 0.000 0.897 144 S HN 0.424 nan 8.310 nan 0.000 0.508 145 G N 0.939 109.732 108.800 -0.012 0.000 2.384 145 G HA2 0.402 4.362 3.960 0.000 0.000 0.200 145 G HA3 0.402 4.362 3.960 0.000 0.000 0.200 145 G C -0.146 174.736 174.900 -0.031 0.000 1.205 145 G CA -0.278 44.807 45.100 -0.025 0.000 1.116 145 G HN 1.944 nan 8.290 nan 0.000 0.547 146 A N -1.374 121.414 122.820 -0.053 0.000 2.435 146 A HA 0.198 4.518 4.320 0.000 0.000 0.686 146 A C 0.287 177.814 177.584 -0.095 0.000 0.138 146 A CA 1.558 53.555 52.037 -0.067 0.000 0.024 146 A CB -0.946 18.046 19.000 -0.014 0.000 3.974 146 A HN 1.585 nan 8.150 nan 0.000 0.548 147 K N 1.258 121.534 120.400 -0.208 0.000 3.101 147 K HA 0.451 4.771 4.320 0.000 0.000 0.229 147 K C 0.572 177.174 176.600 0.003 0.000 1.232 147 K CA 0.635 56.784 56.287 -0.231 0.000 1.210 147 K CB 0.200 32.345 32.500 -0.591 0.000 1.284 147 K HN 2.246 nan 8.250 nan 0.000 0.448 148 G N 0.216 109.062 108.800 0.076 0.000 2.764 148 G HA2 0.246 4.206 3.960 0.000 0.000 0.678 148 G HA3 0.246 4.206 3.960 0.000 0.000 0.678 148 G C -1.432 173.557 174.900 0.149 0.000 1.341 148 G CA -0.608 44.592 45.100 0.167 0.000 0.836 148 G HN 0.338 nan 8.290 nan 0.000 0.632 149 A N 1.213 124.088 122.820 0.091 0.000 2.593 149 A HA 1.044 5.364 4.320 0.000 0.000 0.290 149 A C -0.461 177.128 177.584 0.008 0.000 1.126 149 A CA 0.001 52.082 52.037 0.073 0.000 0.695 149 A CB 2.327 21.365 19.000 0.063 0.000 1.290 149 A HN 1.825 nan 8.150 nan 0.000 0.414 150 K N 0.478 120.881 120.400 0.004 0.000 2.570 150 K HA 0.572 4.892 4.320 0.000 0.000 0.256 150 K C -2.290 174.300 176.600 -0.016 0.000 0.939 150 K CA -0.429 55.791 56.287 -0.111 0.000 0.833 150 K CB 2.018 34.303 32.500 -0.357 0.000 1.318 150 K HN 0.615 nan 8.250 nan 0.000 0.433 151 V N 5.209 125.092 119.914 -0.053 0.000 2.769 151 V HA 0.624 4.744 4.120 0.000 0.000 0.312 151 V C -0.365 175.711 176.094 -0.029 0.000 1.061 151 V CA -0.726 61.587 62.300 0.021 0.000 0.931 151 V CB 1.828 33.675 31.823 0.040 0.000 1.010 151 V HN 0.695 nan 8.190 nan 0.000 0.433 152 I N 2.888 123.488 120.570 0.049 0.000 2.934 152 I HA 0.712 4.882 4.170 0.000 0.000 0.306 152 I C -1.218 174.958 176.117 0.098 0.000 1.110 152 I CA -0.940 60.385 61.300 0.042 0.000 1.019 152 I CB 2.547 40.586 38.000 0.065 0.000 1.227 152 I HN 0.254 nan 8.210 nan 0.000 0.434 153 V N 2.103 122.078 119.914 0.102 0.000 2.932 153 V HA 0.322 4.442 4.120 0.000 0.000 0.307 153 V C 0.022 176.181 176.094 0.108 0.000 1.147 153 V CA -0.611 61.757 62.300 0.113 0.000 0.951 153 V CB 2.328 34.213 31.823 0.103 0.000 1.031 153 V HN 0.954 nan 8.190 nan 0.000 0.426 154 S N 3.074 118.842 115.700 0.114 0.000 2.602 154 S HA 0.579 5.049 4.470 0.000 0.000 0.257 154 S C 0.675 175.319 174.600 0.072 0.000 1.250 154 S CA 0.166 58.423 58.200 0.095 0.000 0.986 154 S CB 0.607 63.873 63.200 0.111 0.000 1.040 154 S HN 1.327 nan 8.310 nan 0.000 0.562 155 G N -1.363 107.470 108.800 0.056 0.000 2.621 155 G HA2 0.400 4.360 3.960 0.000 0.000 0.271 155 G HA3 0.400 4.360 3.960 0.000 0.000 0.271 155 G C -0.205 174.693 174.900 -0.003 0.000 1.236 155 G CA -0.973 44.143 45.100 0.027 0.000 0.958 155 G HN 0.791 nan 8.290 nan 0.000 0.512 156 R N -1.655 118.813 120.500 -0.053 0.000 3.416 156 R HA -0.162 4.178 4.340 0.000 0.000 0.263 156 R C 0.036 176.191 176.300 -0.242 0.000 1.053 156 R CA 0.202 56.204 56.100 -0.164 0.000 0.705 156 R CB -1.750 28.448 30.300 -0.170 0.000 1.124 156 R HN 0.446 nan 8.270 nan 0.000 0.444 157 I N 0.807 121.306 120.570 -0.117 0.000 2.618 157 I HA -0.029 4.141 4.170 0.000 0.000 0.284 157 I C 1.685 177.731 176.117 -0.119 0.000 1.146 157 I CA 1.671 62.928 61.300 -0.071 0.000 1.425 157 I CB 0.774 38.773 38.000 -0.002 0.000 1.383 157 I HN 0.602 nan 8.210 nan 0.000 0.562 158 G N 4.618 113.373 108.800 -0.074 0.000 2.203 158 G HA2 -0.236 3.724 3.960 0.000 0.000 0.263 158 G HA3 -0.236 3.724 3.960 0.000 0.000 0.263 158 G C 0.940 175.738 174.900 -0.171 0.000 1.012 158 G CA 0.497 45.579 45.100 -0.031 0.000 0.749 158 G HN 1.580 nan 8.290 nan 0.000 0.512 159 G N -1.832 106.586 108.800 -0.638 0.000 2.136 159 G HA2 0.203 4.163 3.960 0.000 0.000 0.242 159 G HA3 0.203 4.163 3.960 0.000 0.000 0.242 159 G C 0.749 175.437 174.900 -0.354 0.000 0.989 159 G CA 1.009 45.635 45.100 -0.789 0.000 0.682 159 G HN 2.303 nan 8.290 nan 0.000 0.522 160 A N 0.221 122.882 122.820 -0.266 0.000 2.546 160 A HA 0.496 4.816 4.320 0.000 0.000 0.243 160 A C 1.025 178.537 177.584 -0.120 0.000 1.063 160 A CA 1.059 53.013 52.037 -0.138 0.000 0.757 160 A CB 0.228 19.171 19.000 -0.094 0.000 0.991 160 A HN 0.766 nan 8.150 nan 0.000 0.503 161 E N 1.474 121.633 120.200 -0.068 0.000 2.357 161 E HA -0.027 4.323 4.350 0.000 0.000 0.194 161 E C -0.323 176.259 176.600 -0.030 0.000 1.177 161 E CA 0.283 56.659 56.400 -0.040 0.000 0.998 161 E CB -0.052 29.637 29.700 -0.018 0.000 1.106 161 E HN 0.569 nan 8.360 nan 0.000 0.470 162 Q N 0.367 120.143 119.800 -0.039 0.000 4.082 162 Q HA 0.173 4.513 4.340 0.000 0.000 0.180 162 Q C -1.209 174.778 176.000 -0.023 0.000 0.863 162 Q CA -0.070 55.719 55.803 -0.023 0.000 0.772 162 Q CB 1.206 29.934 28.738 -0.016 0.000 1.527 162 Q HN 0.353 nan 8.270 nan 0.000 0.441 163 A N 2.056 124.863 122.820 -0.022 0.000 2.583 163 A HA -0.149 4.171 4.320 0.000 0.000 0.254 163 A C 0.289 177.873 177.584 0.000 0.000 0.960 163 A CA 1.280 53.310 52.037 -0.011 0.000 0.904 163 A CB 0.243 19.247 19.000 0.006 0.000 0.827 163 A HN 0.663 nan 8.150 nan 0.000 0.450 164 R N 0.557 121.061 120.500 0.007 0.000 3.361 164 R HA 0.835 5.175 4.340 0.000 0.000 0.188 164 R C -0.737 175.589 176.300 0.043 0.000 1.441 164 R CA -0.451 55.661 56.100 0.021 0.000 0.810 164 R CB 1.023 31.333 30.300 0.016 0.000 1.658 164 R HN 0.708 nan 8.270 nan 0.000 0.483 165 T N 0.335 114.924 114.554 0.060 0.000 2.831 165 T HA 0.245 4.595 4.350 0.000 0.000 0.333 165 T C -1.960 172.809 174.700 0.115 0.000 1.684 165 T CA -0.690 61.465 62.100 0.091 0.000 1.049 165 T CB 2.278 71.212 68.868 0.110 0.000 1.518 165 T HN 0.371 nan 8.240 nan 0.000 0.491 166 E N 0.641 120.924 120.200 0.138 0.000 2.265 166 E HA 0.493 4.843 4.350 0.000 0.000 0.262 166 E C -1.310 175.411 176.600 0.201 0.000 0.889 166 E CA -0.463 56.035 56.400 0.163 0.000 0.789 166 E CB 1.108 30.879 29.700 0.119 0.000 1.221 166 E HN 0.476 nan 8.360 nan 0.000 0.414 167 W N 3.260 124.576 121.300 0.026 0.000 1.738 167 W HA 0.674 5.334 4.660 0.000 0.000 0.433 167 W C -0.204 176.328 176.519 0.022 0.000 1.942 167 W CA 0.862 58.217 57.345 0.017 0.000 2.155 167 W CB 0.649 30.109 29.460 -0.000 0.000 1.489 167 W HN 0.596 nan 8.180 nan 0.000 0.768 168 A N 0.254 123.205 122.820 0.219 0.000 1.532 168 A HA 0.501 4.821 4.320 0.000 0.000 0.391 168 A C -1.065 176.493 177.584 -0.043 0.000 0.375 168 A CA -0.403 51.718 52.037 0.139 0.000 0.389 168 A CB -1.125 17.929 19.000 0.091 0.000 2.090 168 A HN 1.772 nan 8.150 nan 0.000 0.395 169 A N 1.653 124.502 122.820 0.049 0.000 2.483 169 A HA 0.952 5.272 4.320 0.000 0.000 0.297 169 A C -0.960 176.657 177.584 0.055 0.000 1.112 169 A CA 0.023 52.050 52.037 -0.016 0.000 0.637 169 A CB 0.967 19.882 19.000 -0.142 0.000 1.315 169 A HN 1.599 nan 8.150 nan 0.000 0.462 170 Q N -1.014 118.811 119.800 0.042 0.000 2.633 170 Q HA 0.518 4.858 4.340 0.000 0.000 0.289 170 Q C 0.053 176.093 176.000 0.067 0.000 0.940 170 Q CA -0.362 55.477 55.803 0.059 0.000 0.785 170 Q CB 2.113 30.882 28.738 0.051 0.000 1.467 170 Q HN 2.684 nan 8.270 nan 0.000 0.401 171 G N 1.160 110.005 108.800 0.074 0.000 2.740 171 G HA2 -0.295 3.665 3.960 0.000 0.000 0.250 171 G HA3 -0.295 3.665 3.960 0.000 0.000 0.250 171 G C -0.716 174.259 174.900 0.125 0.000 1.358 171 G CA -0.277 44.884 45.100 0.102 0.000 0.897 171 G HN 0.528 nan 8.290 nan 0.000 0.567 172 R N -1.503 119.121 120.500 0.207 0.000 2.560 172 R HA 0.529 4.869 4.340 0.000 0.000 0.270 172 R C -0.205 176.137 176.300 0.070 0.000 1.074 172 R CA -0.342 55.842 56.100 0.140 0.000 1.140 172 R CB 1.293 31.685 30.300 0.153 0.000 1.073 172 R HN 0.476 nan 8.270 nan 0.000 0.527 173 V N 2.787 122.628 119.914 -0.121 0.000 3.076 173 V HA 0.095 4.215 4.120 0.000 0.000 0.374 173 V C -2.066 173.896 176.094 -0.221 0.000 1.303 173 V CA -0.819 61.371 62.300 -0.182 0.000 1.602 173 V CB 1.338 33.064 31.823 -0.162 0.000 1.167 173 V HN 0.791 nan 8.190 nan 0.000 0.596 174 P HA 0.068 nan 4.420 nan 0.000 0.238 174 P C 1.413 178.651 177.300 -0.104 0.000 1.649 174 P CA 0.156 63.131 63.100 -0.209 0.000 0.960 174 P CB 0.137 31.664 31.700 -0.289 0.000 1.911 175 L N -0.311 120.883 121.223 -0.049 0.000 2.123 175 L HA -0.259 4.081 4.340 0.000 0.000 0.217 175 L C 2.118 178.983 176.870 -0.008 0.000 1.081 175 L CA 1.837 56.670 54.840 -0.013 0.000 0.772 175 L CB -1.254 40.794 42.059 -0.017 0.000 0.890 175 L HN 0.302 nan 8.230 nan 0.000 0.437 176 H N -1.681 117.328 119.070 -0.102 0.000 2.495 176 H HA -0.052 4.504 4.556 0.000 0.000 0.287 176 H C 1.162 176.527 175.328 0.061 0.000 1.033 176 H CA 0.744 56.749 56.048 -0.071 0.000 1.307 176 H CB -0.082 29.635 29.762 -0.075 0.000 1.401 176 H HN 0.061 nan 8.280 nan 0.000 0.555 177 T N 1.634 116.270 114.554 0.136 0.000 3.185 177 T HA 0.065 4.415 4.350 0.000 0.000 0.287 177 T C 0.244 175.024 174.700 0.134 0.000 1.051 177 T CA -0.635 61.528 62.100 0.105 0.000 1.051 177 T CB -0.832 68.044 68.868 0.013 0.000 1.034 177 T HN 0.148 nan 8.240 nan 0.000 0.685 178 L N 6.218 127.571 121.223 0.218 0.000 3.314 178 L HA 0.187 4.527 4.340 0.000 0.000 0.281 178 L C 1.336 178.176 176.870 -0.050 0.000 1.427 178 L CA 0.881 55.742 54.840 0.034 0.000 1.172 178 L CB -0.844 41.108 42.059 -0.179 0.000 1.433 178 L HN 0.745 nan 8.230 nan 0.000 0.436 179 R N 1.048 121.547 120.500 -0.002 0.000 1.790 179 R HA -0.012 4.328 4.340 0.000 0.000 0.040 179 R C 1.306 177.644 176.300 0.062 0.000 0.744 179 R CA 0.821 56.925 56.100 0.006 0.000 2.779 179 R CB -0.970 29.339 30.300 0.014 0.000 0.851 179 R HN 0.394 nan 8.270 nan 0.000 0.551 180 A N 2.251 125.109 122.820 0.063 0.000 1.891 180 A HA -0.236 4.084 4.320 0.000 0.000 0.221 180 A C 0.790 178.547 177.584 0.288 0.000 1.394 180 A CA 2.608 54.720 52.037 0.125 0.000 0.730 180 A CB -0.610 18.308 19.000 -0.136 0.000 0.845 180 A HN 0.775 nan 8.150 nan 0.000 0.471 181 N N -2.767 116.053 118.700 0.201 0.000 4.683 181 N HA -0.081 4.659 4.740 0.000 0.000 0.285 181 N C -1.121 174.524 175.510 0.224 0.000 0.897 181 N CA 0.684 53.836 53.050 0.171 0.000 0.670 181 N CB -1.907 36.668 38.487 0.147 0.000 1.592 181 N HN 0.469 nan 8.380 nan 0.000 0.662 182 I N 0.267 120.942 120.570 0.175 0.000 2.354 182 I HA 0.330 4.500 4.170 0.000 0.000 0.292 182 I C 0.555 176.745 176.117 0.121 0.000 0.989 182 I CA -0.913 60.501 61.300 0.189 0.000 1.188 182 I CB 1.224 39.330 38.000 0.176 0.000 1.342 182 I HN 0.271 nan 8.210 nan 0.000 0.457 183 D N 5.163 125.633 120.400 0.117 0.000 2.339 183 D HA 0.158 4.798 4.640 0.000 0.000 0.245 183 D C -1.407 174.952 176.300 0.099 0.000 1.115 183 D CA 0.302 54.348 54.000 0.076 0.000 0.917 183 D CB 0.993 41.822 40.800 0.048 0.000 1.192 183 D HN 0.353 nan 8.370 nan 0.000 0.428 184 Y N 0.822 121.047 120.300 -0.126 0.000 2.421 184 Y HA 0.578 5.128 4.550 0.000 0.000 0.339 184 Y C -0.720 175.098 175.900 -0.138 0.000 0.996 184 Y CA -0.834 57.108 58.100 -0.264 0.000 1.046 184 Y CB 1.927 40.103 38.460 -0.472 0.000 1.226 184 Y HN 0.377 nan 8.280 nan 0.000 0.445 185 G N 5.144 113.522 108.800 -0.703 0.000 2.687 185 G HA2 0.512 4.472 3.960 0.000 0.000 0.301 185 G HA3 0.512 4.472 3.960 0.000 0.000 0.301 185 G C -2.538 172.012 174.900 -0.583 0.000 1.416 185 G CA -0.603 44.178 45.100 -0.531 0.000 1.005 185 G HN 0.527 nan 8.290 nan 0.000 0.509 186 F N 2.212 121.813 119.950 -0.582 0.000 2.532 186 F HA 0.881 5.408 4.527 0.000 0.000 0.321 186 F C -0.323 175.377 175.800 -0.167 0.000 1.089 186 F CA -1.399 56.388 58.000 -0.355 0.000 0.926 186 F CB 2.226 41.067 39.000 -0.265 0.000 1.168 186 F HN 0.814 nan 8.300 nan 0.000 0.459 187 A N 5.723 127.874 122.820 -1.115 0.000 2.587 187 A HA 0.681 5.001 4.320 0.000 0.000 0.293 187 A C -1.911 175.074 177.584 -0.998 0.000 1.087 187 A CA -0.640 50.819 52.037 -0.965 0.000 0.692 187 A CB 1.492 20.261 19.000 -0.384 0.000 1.291 187 A HN 0.843 nan 8.150 nan 0.000 0.407 188 L N 0.218 121.070 121.223 -0.619 0.000 2.926 188 L HA 0.910 5.250 4.340 0.000 0.000 0.183 188 L C 0.489 177.281 176.870 -0.131 0.000 1.766 188 L CA 0.648 55.324 54.840 -0.273 0.000 2.062 188 L CB 1.277 43.232 42.059 -0.174 0.000 2.755 188 L HN 1.720 nan 8.230 nan 0.000 0.584 189 A N 0.740 123.518 122.820 -0.070 0.000 1.450 189 A HA 0.200 4.520 4.320 0.000 0.000 0.227 189 A C -0.488 177.086 177.584 -0.017 0.000 1.628 189 A CA -0.594 51.417 52.037 -0.043 0.000 1.646 189 A CB -0.585 18.412 19.000 -0.005 0.000 0.563 189 A HN 0.578 nan 8.150 nan 0.000 0.764 190 R N 0.794 121.267 120.500 -0.045 0.000 2.590 190 R HA 0.598 4.938 4.340 0.000 0.000 0.274 190 R C -0.120 176.138 176.300 -0.069 0.000 1.061 190 R CA 0.694 56.772 56.100 -0.038 0.000 1.081 190 R CB 0.541 30.809 30.300 -0.053 0.000 0.984 190 R HN 0.578 nan 8.270 nan 0.000 0.448 191 T N -0.131 114.370 114.554 -0.088 0.000 2.840 191 T HA 0.083 4.433 4.350 0.000 0.000 0.317 191 T C 0.964 175.480 174.700 -0.308 0.000 1.401 191 T CA -0.838 61.114 62.100 -0.247 0.000 1.028 191 T CB 1.787 70.415 68.868 -0.400 0.000 1.317 191 T HN 0.597 nan 8.240 nan 0.000 0.495 192 T N 1.033 115.333 114.554 -0.423 0.000 2.736 192 T HA -0.243 4.107 4.350 0.000 0.000 0.265 192 T C 1.449 176.051 174.700 -0.163 0.000 1.031 192 T CA 2.470 64.390 62.100 -0.300 0.000 1.155 192 T CB -0.575 68.097 68.868 -0.327 0.000 0.849 192 T HN 0.823 nan 8.240 nan 0.000 0.471 193 Y N 0.332 120.643 120.300 0.019 0.000 2.445 193 Y HA 0.651 5.201 4.550 0.000 0.000 0.247 193 Y C 0.888 176.801 175.900 0.021 0.000 1.129 193 Y CA -1.075 57.038 58.100 0.020 0.000 1.251 193 Y CB -0.082 38.392 38.460 0.023 0.000 1.176 193 Y HN 0.332 nan 8.280 nan 0.000 0.522 194 G N -0.403 108.614 108.800 0.361 0.000 2.324 194 G HA2 0.369 4.329 3.960 0.000 0.000 0.293 194 G HA3 0.369 4.329 3.960 0.000 0.000 0.293 194 G C -2.133 172.883 174.900 0.194 0.000 1.297 194 G CA -0.507 44.742 45.100 0.248 0.000 0.853 194 G HN 0.040 nan 8.290 nan 0.000 0.535 195 V N 0.355 120.354 119.914 0.141 0.000 2.713 195 V HA 0.836 4.956 4.120 0.000 0.000 0.307 195 V C -0.078 176.102 176.094 0.143 0.000 1.052 195 V CA -0.562 61.807 62.300 0.115 0.000 0.967 195 V CB 1.458 33.333 31.823 0.087 0.000 1.019 195 V HN 0.648 nan 8.190 nan 0.000 0.459 196 L N 3.048 124.356 121.223 0.141 0.000 2.409 196 L HA 0.706 5.046 4.340 0.000 0.000 0.262 196 L C 0.270 177.250 176.870 0.183 0.000 0.992 196 L CA -0.632 54.300 54.840 0.153 0.000 0.817 196 L CB 2.098 44.251 42.059 0.157 0.000 1.350 196 L HN 0.721 nan 8.230 nan 0.000 0.411 197 G N 0.803 109.743 108.800 0.233 0.000 2.462 197 G HA2 0.646 4.606 3.960 0.000 0.000 0.319 197 G HA3 0.646 4.606 3.960 0.000 0.000 0.319 197 G C -0.978 174.139 174.900 0.361 0.000 1.171 197 G CA -0.425 44.937 45.100 0.436 0.000 0.920 197 G HN 0.299 nan 8.290 nan 0.000 0.499 198 V N 1.112 121.332 119.914 0.511 0.000 2.577 198 V HA 0.373 4.493 4.120 0.000 0.000 0.294 198 V C -0.382 175.923 176.094 0.351 0.000 1.052 198 V CA -0.943 61.524 62.300 0.278 0.000 0.891 198 V CB 1.331 33.213 31.823 0.097 0.000 1.017 198 V HN 0.764 nan 8.190 nan 0.000 0.436 199 K N 2.812 123.371 120.400 0.265 0.000 2.238 199 K HA 0.984 5.304 4.320 0.000 0.000 0.239 199 K C -0.541 176.179 176.600 0.200 0.000 0.987 199 K CA -0.872 55.551 56.287 0.227 0.000 0.857 199 K CB 2.808 35.519 32.500 0.351 0.000 1.154 199 K HN 0.839 nan 8.250 nan 0.000 0.439 200 A N 1.550 124.466 122.820 0.159 0.000 2.547 200 A HA 0.528 4.848 4.320 0.000 0.000 0.298 200 A C -1.981 175.784 177.584 0.302 0.000 1.062 200 A CA -0.797 51.392 52.037 0.253 0.000 0.748 200 A CB 0.616 19.672 19.000 0.094 0.000 1.288 200 A HN 0.537 nan 8.150 nan 0.000 0.396 201 Y N 0.283 120.627 120.300 0.073 0.000 2.587 201 Y HA 0.844 5.394 4.550 0.000 0.000 0.337 201 Y C 0.162 176.101 175.900 0.066 0.000 1.065 201 Y CA -1.833 56.325 58.100 0.097 0.000 1.126 201 Y CB 1.671 40.160 38.460 0.050 0.000 1.279 201 Y HN 0.549 nan 8.280 nan 0.000 0.489 202 I N 2.083 122.807 120.570 0.258 0.000 2.611 202 I HA 0.128 4.298 4.170 0.000 0.000 0.287 202 I C -1.635 174.631 176.117 0.247 0.000 1.184 202 I CA -0.558 60.856 61.300 0.190 0.000 1.054 202 I CB 1.667 39.735 38.000 0.114 0.000 1.257 202 I HN 0.364 nan 8.210 nan 0.000 0.435 203 F N 8.117 128.099 119.950 0.053 0.000 2.411 203 F HA 0.627 5.154 4.527 0.000 0.000 0.355 203 F C -1.063 174.754 175.800 0.027 0.000 1.117 203 F CA -0.698 57.327 58.000 0.041 0.000 1.139 203 F CB 0.478 39.498 39.000 0.032 0.000 1.120 203 F HN 0.173 nan 8.300 nan 0.000 0.493 204 L N 5.461 126.626 121.223 -0.097 0.000 2.341 204 L HA 0.634 4.974 4.340 0.000 0.000 0.267 204 L C 1.106 177.738 176.870 -0.398 0.000 1.009 204 L CA -0.804 53.867 54.840 -0.281 0.000 0.819 204 L CB 1.294 43.304 42.059 -0.081 0.000 1.323 204 L HN 0.827 nan 8.230 nan 0.000 0.425 205 G N 1.036 109.624 108.800 -0.354 0.000 2.572 205 G HA2 -0.343 3.617 3.960 0.000 0.000 0.547 205 G HA3 -0.343 3.617 3.960 0.000 0.000 0.547 205 G C 0.314 175.129 174.900 -0.142 0.000 1.354 205 G CA 1.461 46.422 45.100 -0.231 0.000 0.935 205 G HN 0.942 nan 8.290 nan 0.000 0.528 206 E N -4.010 116.207 120.200 0.027 0.000 2.967 206 E HA 0.133 4.483 4.350 0.000 0.000 0.287 206 E C 1.183 177.843 176.600 0.100 0.000 1.132 206 E CA 0.209 56.704 56.400 0.159 0.000 2.067 206 E CB -0.422 29.397 29.700 0.198 0.000 2.121 206 E HN 0.558 nan 8.360 nan 0.000 1.046 207 V N 0.000 119.952 119.914 0.063 0.000 2.409 207 V HA 0.000 4.120 4.120 0.000 0.000 0.244 207 V CA 0.000 62.325 62.300 0.041 0.000 1.235 207 V CB 0.000 31.840 31.823 0.028 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556