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 3eey_1_E DATA FIRST_RESID 1 DATA SEQUENCE LTIKNSLGQS HDYIKMFVKE GDTVVDATCG NGNDTAFLAS LVGENGRVFG DATA SEQUENCE FDIQDKAIAN TTKKLTDLNL IDRVTLIKDG HQNMDKYIDC PVKAVMFNLG DATA SEQUENCE YLPSGDHSIS TRPETTIQAL SKAMELLVTG GIITVVIYYG GDTGFEEKEK DATA SEQUENCE VLEFLKGVDQ KKFIVQRTDF INQANCPPIL VCIEKISEG 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.876 176.870 0.011 0.000 1.165 1 L CA 0.000 54.845 54.840 0.008 0.000 0.813 1 L CB 0.000 42.065 42.059 0.010 0.000 0.961 2 T N 5.051 119.611 114.554 0.011 0.000 2.893 2 T HA 0.615 4.965 4.350 -0.000 0.000 0.293 2 T C -0.050 174.666 174.700 0.027 0.000 1.027 2 T CA -0.472 61.636 62.100 0.014 0.000 0.988 2 T CB 1.726 70.594 68.868 -0.000 0.000 1.043 2 T HN 0.536 nan 8.240 nan 0.000 0.461 3 I N 2.968 123.567 120.570 0.048 0.000 2.587 3 I HA 0.080 4.250 4.170 -0.000 0.000 0.284 3 I C 0.877 177.039 176.117 0.074 0.000 1.134 3 I CA 0.062 61.417 61.300 0.092 0.000 1.410 3 I CB 0.383 38.477 38.000 0.157 0.000 1.392 3 I HN 0.389 nan 8.210 nan 0.000 0.545 4 K N 5.541 125.995 120.400 0.088 0.000 2.126 4 K HA 0.157 4.477 4.320 -0.000 0.000 0.257 4 K C 0.129 176.777 176.600 0.080 0.000 1.007 4 K CA -0.734 55.582 56.287 0.048 0.000 0.928 4 K CB 0.475 33.004 32.500 0.047 0.000 1.013 4 K HN 0.579 nan 8.250 nan 0.000 0.473 5 N N -0.154 118.515 118.700 -0.050 0.000 2.263 5 N HA -0.035 4.705 4.740 -0.000 0.000 0.239 5 N C 0.390 175.988 175.510 0.146 0.000 1.317 5 N CA 0.008 53.000 53.050 -0.095 0.000 0.909 5 N CB 0.256 38.636 38.487 -0.179 0.000 1.171 5 N HN 0.344 nan 8.380 nan 0.000 0.492 6 S N -0.641 115.190 115.700 0.218 0.000 2.370 6 S HA -0.146 4.324 4.470 -0.000 0.000 0.226 6 S C 1.664 176.332 174.600 0.112 0.000 1.033 6 S CA 0.895 59.212 58.200 0.195 0.000 1.011 6 S CB -0.489 62.789 63.200 0.131 0.000 0.852 6 S HN 0.546 nan 8.310 nan 0.000 0.457 7 L N 1.908 123.163 121.223 0.054 0.000 2.046 7 L HA -0.004 4.336 4.340 -0.000 0.000 0.208 7 L C 2.247 179.124 176.870 0.011 0.000 1.077 7 L CA 2.036 56.908 54.840 0.054 0.000 0.747 7 L CB -1.227 40.857 42.059 0.041 0.000 0.896 7 L HN 0.312 nan 8.230 nan 0.000 0.432 8 G N -1.796 106.990 108.800 -0.023 0.000 2.408 8 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 8 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 8 G C 1.466 176.401 174.900 0.059 0.000 1.150 8 G CA 0.542 45.606 45.100 -0.060 0.000 0.776 8 G HN 0.518 nan 8.290 nan 0.000 0.542 9 Q N 0.694 120.580 119.800 0.144 0.000 2.172 9 Q HA -0.084 4.256 4.340 -0.000 0.000 0.200 9 Q C 2.982 179.193 176.000 0.351 0.000 0.964 9 Q CA 1.380 57.323 55.803 0.234 0.000 0.855 9 Q CB -0.104 28.813 28.738 0.298 0.000 0.918 9 Q HN 0.651 nan 8.270 nan 0.000 0.444 10 S N 0.028 115.904 115.700 0.294 0.000 2.368 10 S HA -0.210 4.260 4.470 -0.000 0.000 0.225 10 S C 1.670 176.451 174.600 0.301 0.000 1.030 10 S CA 1.061 59.436 58.200 0.292 0.000 0.999 10 S CB -0.639 62.693 63.200 0.219 0.000 0.844 10 S HN 0.466 nan 8.310 nan 0.000 0.459 11 H N 1.365 120.455 119.070 0.034 0.000 2.357 11 H HA -0.042 4.514 4.556 -0.000 0.000 0.301 11 H C 1.691 177.133 175.328 0.189 0.000 1.082 11 H CA 1.466 57.469 56.048 -0.074 0.000 1.342 11 H CB -0.211 29.258 29.762 -0.489 0.000 1.389 11 H HN 0.451 nan 8.280 nan 0.000 0.511 12 D N 0.421 120.974 120.400 0.254 0.000 2.117 12 D HA -0.143 4.496 4.640 -0.000 0.000 0.197 12 D C 1.909 178.304 176.300 0.158 0.000 0.987 12 D CA 1.058 55.153 54.000 0.158 0.000 0.829 12 D CB -0.543 40.278 40.800 0.035 0.000 0.961 12 D HN 0.395 nan 8.370 nan 0.000 0.460 13 Y N 0.417 120.845 120.300 0.214 0.000 2.242 13 Y HA -0.112 4.438 4.550 -0.000 0.000 0.291 13 Y C 2.352 178.444 175.900 0.320 0.000 1.137 13 Y CA 0.388 58.640 58.100 0.254 0.000 1.181 13 Y CB 0.046 38.604 38.460 0.164 0.000 0.989 13 Y HN -0.030 nan 8.280 nan 0.000 0.527 14 I N 0.225 121.049 120.570 0.423 0.000 2.252 14 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 14 I C 2.045 178.351 176.117 0.315 0.000 1.102 14 I CA 1.550 63.062 61.300 0.353 0.000 1.385 14 I CB -1.015 37.204 38.000 0.364 0.000 1.064 14 I HN 0.196 nan 8.210 nan 0.000 0.414 15 K N 0.717 121.313 120.400 0.327 0.000 2.103 15 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 15 K C 2.106 178.794 176.600 0.146 0.000 1.048 15 K CA 1.763 58.177 56.287 0.211 0.000 0.930 15 K CB -0.185 32.456 32.500 0.235 0.000 0.716 15 K HN 0.445 nan 8.250 nan 0.000 0.444 16 M N -2.032 117.672 119.600 0.174 0.000 2.419 16 M HA 0.030 4.510 4.480 -0.000 0.000 0.264 16 M C 1.121 177.397 176.300 -0.039 0.000 1.082 16 M CA 1.536 56.866 55.300 0.049 0.000 1.119 16 M CB -0.072 32.526 32.600 -0.004 0.000 1.398 16 M HN -0.080 nan 8.290 nan 0.000 0.453 17 F N 0.828 120.828 119.950 0.083 0.000 2.505 17 F HA 0.274 4.801 4.527 -0.000 0.000 0.289 17 F C 0.707 176.535 175.800 0.047 0.000 1.101 17 F CA -0.117 57.927 58.000 0.074 0.000 1.446 17 F CB 0.566 39.628 39.000 0.103 0.000 1.123 17 F HN -0.204 nan 8.300 nan 0.000 0.564 18 V N 3.639 123.672 119.914 0.198 0.000 2.406 18 V HA 0.170 4.290 4.120 -0.000 0.000 0.272 18 V C 0.061 176.175 176.094 0.033 0.000 1.043 18 V CA -0.754 61.602 62.300 0.093 0.000 0.915 18 V CB 0.455 32.298 31.823 0.034 0.000 0.988 18 V HN 0.085 nan 8.190 nan 0.000 0.466 19 K N 3.880 124.295 120.400 0.025 0.000 2.288 19 K HA 0.646 4.966 4.320 -0.000 0.000 0.234 19 K C -0.506 176.089 176.600 -0.008 0.000 1.037 19 K CA -0.950 55.339 56.287 0.003 0.000 0.914 19 K CB 1.748 34.250 32.500 0.004 0.000 1.197 19 K HN 0.464 nan 8.250 nan 0.000 0.471 20 E N -0.214 119.978 120.200 -0.013 0.000 2.338 20 E HA 0.172 4.522 4.350 -0.000 0.000 0.272 20 E C 0.399 176.993 176.600 -0.010 0.000 1.029 20 E CA 0.504 56.892 56.400 -0.019 0.000 0.872 20 E CB 0.695 30.383 29.700 -0.020 0.000 1.015 20 E HN 0.931 nan 8.360 nan 0.000 0.417 21 G N 3.224 112.016 108.800 -0.014 0.000 2.176 21 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.232 21 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.232 21 G C 0.063 174.966 174.900 0.005 0.000 0.986 21 G CA -0.126 44.970 45.100 -0.006 0.000 0.643 21 G HN 0.538 nan 8.290 nan 0.000 0.522 22 D N 0.754 121.159 120.400 0.009 0.000 2.360 22 D HA 0.513 5.153 4.640 -0.000 0.000 0.242 22 D C 0.424 176.745 176.300 0.036 0.000 1.184 22 D CA 0.647 54.665 54.000 0.030 0.000 0.930 22 D CB 0.824 41.646 40.800 0.037 0.000 1.161 22 D HN 0.059 nan 8.370 nan 0.000 0.447 23 T N 0.614 115.211 114.554 0.070 0.000 2.756 23 T HA 0.485 4.835 4.350 -0.000 0.000 0.290 23 T C 0.028 174.805 174.700 0.127 0.000 0.985 23 T CA -0.681 61.486 62.100 0.111 0.000 0.955 23 T CB 0.751 69.726 68.868 0.178 0.000 0.930 23 T HN 0.222 nan 8.240 nan 0.000 0.451 24 V N 1.147 121.132 119.914 0.118 0.000 3.074 24 V HA 0.944 5.064 4.120 -0.000 0.000 0.314 24 V C -0.779 175.412 176.094 0.161 0.000 1.117 24 V CA -0.995 61.369 62.300 0.108 0.000 1.014 24 V CB 2.049 33.896 31.823 0.041 0.000 1.057 24 V HN 0.531 nan 8.190 nan 0.000 0.438 25 V N 1.402 121.396 119.914 0.132 0.000 2.531 25 V HA 0.502 4.621 4.120 -0.000 0.000 0.301 25 V C -1.066 175.069 176.094 0.068 0.000 1.034 25 V CA -0.182 62.215 62.300 0.161 0.000 0.865 25 V CB 1.523 33.443 31.823 0.162 0.000 0.995 25 V HN 1.041 nan 8.190 nan 0.000 0.424 26 D N 3.440 123.892 120.400 0.087 0.000 2.412 26 D HA 0.547 5.186 4.640 -0.000 0.000 0.224 26 D C 0.706 177.052 176.300 0.077 0.000 1.093 26 D CA -0.093 53.931 54.000 0.040 0.000 0.850 26 D CB 1.979 42.807 40.800 0.046 0.000 1.046 26 D HN 0.612 nan 8.370 nan 0.000 0.507 27 A N 2.944 125.695 122.820 -0.114 0.000 2.169 27 A HA 0.096 4.415 4.320 -0.000 0.000 0.212 27 A C 0.895 178.548 177.584 0.115 0.000 1.153 27 A CA 0.631 52.585 52.037 -0.138 0.000 0.756 27 A CB 0.010 18.444 19.000 -0.943 0.000 0.813 27 A HN 0.528 nan 8.150 nan 0.000 0.471 28 T N -4.439 110.159 114.554 0.073 0.000 3.209 28 T HA 0.288 4.637 4.350 -0.000 0.000 0.366 28 T C 0.542 175.288 174.700 0.077 0.000 1.293 28 T CA -0.275 61.901 62.100 0.126 0.000 1.417 28 T CB -0.176 68.792 68.868 0.165 0.000 1.013 28 T HN 0.112 nan 8.240 nan 0.000 0.572 29 C N 1.982 121.320 119.300 0.064 0.000 2.413 29 C HA 0.288 4.747 4.460 -0.000 0.000 0.277 29 C C 2.561 177.567 174.990 0.026 0.000 1.228 29 C CA 1.943 60.983 59.018 0.036 0.000 1.731 29 C CB -1.352 26.396 27.740 0.013 0.000 2.042 29 C HN 1.320 nan 8.230 nan 0.000 0.468 30 G N 0.452 109.262 108.800 0.017 0.000 2.622 30 G HA2 -0.358 3.601 3.960 -0.000 0.000 0.307 30 G HA3 -0.358 3.601 3.960 -0.000 0.000 0.307 30 G C 0.639 175.538 174.900 -0.002 0.000 1.226 30 G CA 0.771 45.872 45.100 0.002 0.000 0.997 30 G HN 0.453 nan 8.290 nan 0.000 0.551 31 N N 2.705 121.404 118.700 -0.002 0.000 2.463 31 N HA 0.223 4.962 4.740 -0.000 0.000 0.181 31 N C 1.832 177.348 175.510 0.010 0.000 1.078 31 N CA 2.077 55.127 53.050 0.000 0.000 0.902 31 N CB 0.241 38.726 38.487 -0.003 0.000 0.970 31 N HN 1.990 nan 8.380 nan 0.000 0.451 32 G N 0.628 109.441 108.800 0.021 0.000 2.163 32 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.213 32 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.213 32 G C 0.920 175.853 174.900 0.055 0.000 0.991 32 G CA 0.085 45.202 45.100 0.029 0.000 0.653 32 G HN 0.246 nan 8.290 nan 0.000 0.518 33 N N 0.824 119.565 118.700 0.068 0.000 2.069 33 N HA -0.085 4.655 4.740 -0.000 0.000 0.191 33 N C 1.398 177.009 175.510 0.169 0.000 1.031 33 N CA 1.656 54.768 53.050 0.104 0.000 0.852 33 N CB -0.181 38.359 38.487 0.088 0.000 1.018 33 N HN 0.401 nan 8.380 nan 0.000 0.423 34 D N 0.081 120.574 120.400 0.155 0.000 2.183 34 D HA -0.027 4.612 4.640 -0.000 0.000 0.203 34 D C 1.740 178.147 176.300 0.178 0.000 0.969 34 D CA 0.862 54.973 54.000 0.185 0.000 0.842 34 D CB -0.327 40.548 40.800 0.125 0.000 0.957 34 D HN 0.292 nan 8.370 nan 0.000 0.484 35 T N 0.425 115.040 114.554 0.103 0.000 2.777 35 T HA -0.077 4.273 4.350 -0.000 0.000 0.266 35 T C 2.090 176.816 174.700 0.043 0.000 1.040 35 T CA 1.375 63.506 62.100 0.051 0.000 1.141 35 T CB -0.263 68.615 68.868 0.017 0.000 0.868 35 T HN 0.156 nan 8.240 nan 0.000 0.444 36 A N 1.345 124.209 122.820 0.074 0.000 1.898 36 A HA 0.035 4.355 4.320 -0.000 0.000 0.216 36 A C 2.023 179.667 177.584 0.101 0.000 1.181 36 A CA 1.258 53.337 52.037 0.070 0.000 0.620 36 A CB -1.000 18.048 19.000 0.079 0.000 0.819 36 A HN 0.455 nan 8.150 nan 0.000 0.442 37 F N 0.696 120.658 119.950 0.020 0.000 2.095 37 F HA -0.177 4.349 4.527 -0.000 0.000 0.298 37 F C 1.850 177.641 175.800 -0.014 0.000 1.104 37 F CA 1.888 59.898 58.000 0.018 0.000 1.232 37 F CB -0.429 38.580 39.000 0.014 0.000 0.987 37 F HN 0.140 nan 8.300 nan 0.000 0.475 38 L N -0.049 121.039 121.223 -0.226 0.000 2.083 38 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 38 L C 2.807 179.545 176.870 -0.219 0.000 1.083 38 L CA 1.121 55.775 54.840 -0.310 0.000 0.752 38 L CB -1.089 40.910 42.059 -0.100 0.000 0.899 38 L HN 0.303 nan 8.230 nan 0.000 0.433 39 A N -0.058 122.686 122.820 -0.127 0.000 1.933 39 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 39 A C 2.520 180.043 177.584 -0.102 0.000 1.175 39 A CA 1.960 53.938 52.037 -0.098 0.000 0.628 39 A CB -0.655 18.306 19.000 -0.064 0.000 0.814 39 A HN 0.525 nan 8.150 nan 0.000 0.444 40 S N -0.177 115.459 115.700 -0.107 0.000 2.406 40 S HA -0.015 4.455 4.470 -0.000 0.000 0.228 40 S C 1.835 176.362 174.600 -0.121 0.000 1.020 40 S CA 1.245 59.394 58.200 -0.086 0.000 0.965 40 S CB -0.600 62.576 63.200 -0.039 0.000 0.798 40 S HN 0.447 nan 8.310 nan 0.000 0.488 41 L N 0.529 121.622 121.223 -0.216 0.000 2.156 41 L HA 0.113 4.453 4.340 -0.000 0.000 0.208 41 L C 2.577 179.372 176.870 -0.125 0.000 1.095 41 L CA 0.719 55.437 54.840 -0.204 0.000 0.770 41 L CB -0.323 41.531 42.059 -0.342 0.000 0.914 41 L HN 0.309 nan 8.230 nan 0.000 0.439 42 V N -0.714 119.129 119.914 -0.118 0.000 3.354 42 V HA 0.241 4.361 4.120 -0.000 0.000 0.258 42 V C 1.147 177.206 176.094 -0.058 0.000 1.159 42 V CA 0.836 63.089 62.300 -0.078 0.000 1.125 42 V CB -0.154 31.622 31.823 -0.079 0.000 0.774 42 V HN 0.656 nan 8.190 nan 0.000 0.464 43 G N 0.269 109.034 108.800 -0.059 0.000 2.741 43 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.222 43 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.222 43 G C 0.222 175.095 174.900 -0.044 0.000 1.364 43 G CA 0.283 45.357 45.100 -0.044 0.000 0.866 43 G HN 0.358 nan 8.290 nan 0.000 0.555 44 E N 0.214 120.394 120.200 -0.035 0.000 2.107 44 E HA -0.047 4.303 4.350 -0.000 0.000 0.191 44 E C 1.888 178.467 176.600 -0.036 0.000 0.982 44 E CA 1.100 57.479 56.400 -0.034 0.000 0.809 44 E CB -0.040 29.645 29.700 -0.026 0.000 0.756 44 E HN 0.392 nan 8.360 nan 0.000 0.459 45 N N 0.540 119.223 118.700 -0.030 0.000 2.322 45 N HA 0.042 4.781 4.740 -0.000 0.000 0.194 45 N C 0.332 175.826 175.510 -0.028 0.000 1.126 45 N CA 0.251 53.286 53.050 -0.025 0.000 0.845 45 N CB 0.824 39.301 38.487 -0.015 0.000 0.976 45 N HN 0.028 nan 8.380 nan 0.000 0.475 46 G N 0.338 109.115 108.800 -0.039 0.000 2.531 46 G HA2 0.528 4.487 3.960 -0.000 0.000 0.313 46 G HA3 0.528 4.487 3.960 -0.000 0.000 0.313 46 G C -0.547 174.309 174.900 -0.074 0.000 1.238 46 G CA -0.235 44.840 45.100 -0.043 0.000 0.994 46 G HN 0.079 nan 8.290 nan 0.000 0.493 47 R N -0.880 119.570 120.500 -0.083 0.000 2.533 47 R HA 0.518 4.857 4.340 -0.000 0.000 0.288 47 R C -1.594 174.600 176.300 -0.176 0.000 1.039 47 R CA -0.566 55.431 56.100 -0.171 0.000 0.909 47 R CB 1.579 31.776 30.300 -0.173 0.000 1.195 47 R HN 0.366 nan 8.270 nan 0.000 0.438 48 V N 5.605 125.367 119.914 -0.253 0.000 2.409 48 V HA 0.532 4.652 4.120 -0.000 0.000 0.291 48 V C -0.633 175.268 176.094 -0.321 0.000 1.020 48 V CA -0.616 61.578 62.300 -0.178 0.000 0.848 48 V CB 1.226 32.979 31.823 -0.116 0.000 0.990 48 V HN 0.577 nan 8.190 nan 0.000 0.430 49 F N 2.714 122.629 119.950 -0.058 0.000 2.410 49 F HA 0.711 5.238 4.527 -0.000 0.000 0.349 49 F C 0.966 176.650 175.800 -0.194 0.000 1.117 49 F CA -0.166 57.744 58.000 -0.151 0.000 1.104 49 F CB 1.684 40.649 39.000 -0.058 0.000 1.122 49 F HN 0.567 nan 8.300 nan 0.000 0.483 50 G N 3.144 111.818 108.800 -0.210 0.000 2.452 50 G HA2 0.676 4.636 3.960 -0.000 0.000 0.324 50 G HA3 0.676 4.636 3.960 -0.000 0.000 0.324 50 G C -1.805 172.833 174.900 -0.437 0.000 1.214 50 G CA -0.439 44.551 45.100 -0.182 0.000 0.947 50 G HN 0.387 nan 8.290 nan 0.000 0.478 51 F N 0.665 120.589 119.950 -0.044 0.000 2.556 51 F HA 0.555 5.082 4.527 -0.000 0.000 0.314 51 F C -0.170 175.582 175.800 -0.079 0.000 1.106 51 F CA -0.684 57.267 58.000 -0.081 0.000 0.911 51 F CB 3.042 41.998 39.000 -0.073 0.000 1.190 51 F HN 0.302 nan 8.300 nan 0.000 0.448 52 D N 1.936 122.382 120.400 0.078 0.000 2.623 52 D HA 0.331 4.971 4.640 -0.000 0.000 0.241 52 D C 0.083 176.378 176.300 -0.007 0.000 1.241 52 D CA -0.345 53.664 54.000 0.015 0.000 0.788 52 D CB 2.308 43.109 40.800 0.001 0.000 1.413 52 D HN 0.569 nan 8.370 nan 0.000 0.429 53 I N -1.416 119.135 120.570 -0.032 0.000 3.883 53 I HA 0.253 4.422 4.170 -0.000 0.000 0.326 53 I C 0.261 176.370 176.117 -0.014 0.000 1.283 53 I CA -0.013 61.272 61.300 -0.025 0.000 1.161 53 I CB 0.223 38.197 38.000 -0.042 0.000 1.012 53 I HN 0.009 nan 8.210 nan 0.000 0.421 54 Q N 1.623 121.415 119.800 -0.014 0.000 2.274 54 Q HA 0.230 4.570 4.340 -0.000 0.000 0.260 54 Q C -0.180 175.813 176.000 -0.012 0.000 0.974 54 Q CA -0.668 55.129 55.803 -0.010 0.000 0.876 54 Q CB 2.352 31.084 28.738 -0.009 0.000 1.297 54 Q HN 0.155 nan 8.270 nan 0.000 0.446 55 D N 1.423 121.817 120.400 -0.009 0.000 2.183 55 D HA -0.140 4.500 4.640 -0.000 0.000 0.203 55 D C 1.434 177.727 176.300 -0.012 0.000 0.969 55 D CA 1.188 55.182 54.000 -0.011 0.000 0.842 55 D CB 0.337 41.133 40.800 -0.007 0.000 0.957 55 D HN 0.471 nan 8.370 nan 0.000 0.484 56 K N 0.925 121.319 120.400 -0.011 0.000 2.057 56 K HA -0.098 4.221 4.320 -0.000 0.000 0.207 56 K C 1.971 178.563 176.600 -0.013 0.000 1.049 56 K CA 1.203 57.483 56.287 -0.011 0.000 0.931 56 K CB 0.060 32.554 32.500 -0.011 0.000 0.714 56 K HN -0.025 nan 8.250 nan 0.000 0.440 57 A N 1.247 124.058 122.820 -0.014 0.000 1.929 57 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 57 A C 1.986 179.559 177.584 -0.018 0.000 1.176 57 A CA 0.895 52.923 52.037 -0.014 0.000 0.628 57 A CB -0.317 18.676 19.000 -0.012 0.000 0.816 57 A HN 0.259 nan 8.150 nan 0.000 0.444 58 I N -0.013 120.543 120.570 -0.022 0.000 2.252 58 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 58 I C 2.884 178.984 176.117 -0.028 0.000 1.102 58 I CA 1.444 62.725 61.300 -0.032 0.000 1.385 58 I CB -1.497 36.480 38.000 -0.038 0.000 1.064 58 I HN 0.362 nan 8.210 nan 0.000 0.414 59 A N 1.159 123.966 122.820 -0.021 0.000 1.898 59 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 59 A C 2.071 179.646 177.584 -0.016 0.000 1.181 59 A CA 1.634 53.660 52.037 -0.018 0.000 0.620 59 A CB -0.640 18.351 19.000 -0.014 0.000 0.819 59 A HN 0.378 nan 8.150 nan 0.000 0.442 60 N N -0.082 118.610 118.700 -0.014 0.000 2.166 60 N HA -0.096 4.644 4.740 -0.000 0.000 0.186 60 N C 1.675 177.179 175.510 -0.010 0.000 1.019 60 N CA 1.946 54.990 53.050 -0.010 0.000 0.856 60 N CB -0.788 37.693 38.487 -0.009 0.000 0.993 60 N HN 0.493 nan 8.380 nan 0.000 0.426 61 T N -0.015 114.531 114.554 -0.013 0.000 2.857 61 T HA -0.049 4.301 4.350 -0.000 0.000 0.266 61 T C 1.830 176.518 174.700 -0.021 0.000 1.048 61 T CA 1.453 63.544 62.100 -0.014 0.000 1.139 61 T CB -0.459 68.397 68.868 -0.020 0.000 0.874 61 T HN 0.307 nan 8.240 nan 0.000 0.455 62 T N 1.833 116.371 114.554 -0.026 0.000 2.746 62 T HA -0.073 4.277 4.350 -0.000 0.000 0.267 62 T C 1.931 176.618 174.700 -0.021 0.000 1.039 62 T CA 1.119 63.202 62.100 -0.029 0.000 1.142 62 T CB -0.121 68.729 68.868 -0.030 0.000 0.866 62 T HN 0.382 nan 8.240 nan 0.000 0.444 63 K N 1.056 121.446 120.400 -0.015 0.000 2.026 63 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 63 K C 2.412 179.008 176.600 -0.007 0.000 1.048 63 K CA 1.041 57.322 56.287 -0.010 0.000 0.929 63 K CB -0.019 32.476 32.500 -0.008 0.000 0.713 63 K HN 0.017 nan 8.250 nan 0.000 0.439 64 K N 0.845 121.242 120.400 -0.004 0.000 2.020 64 K HA -0.171 4.149 4.320 -0.000 0.000 0.212 64 K C 2.199 178.800 176.600 0.000 0.000 1.050 64 K CA 1.617 57.906 56.287 0.002 0.000 0.929 64 K CB -0.424 32.080 32.500 0.008 0.000 0.714 64 K HN 0.232 nan 8.250 nan 0.000 0.443 65 L N 0.409 121.628 121.223 -0.007 0.000 2.109 65 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 65 L C 2.396 179.257 176.870 -0.016 0.000 1.086 65 L CA 1.170 56.002 54.840 -0.013 0.000 0.760 65 L CB -0.552 41.491 42.059 -0.026 0.000 0.910 65 L HN 0.171 nan 8.230 nan 0.000 0.437 66 T N -1.252 113.292 114.554 -0.016 0.000 2.821 66 T HA -0.153 4.196 4.350 -0.000 0.000 0.267 66 T C 1.381 176.075 174.700 -0.010 0.000 1.046 66 T CA 1.318 63.409 62.100 -0.016 0.000 1.139 66 T CB -0.231 68.627 68.868 -0.016 0.000 0.871 66 T HN 0.257 nan 8.240 nan 0.000 0.454 67 D N 1.271 121.668 120.400 -0.006 0.000 2.178 67 D HA 0.000 4.640 4.640 -0.000 0.000 0.201 67 D C 1.557 177.857 176.300 -0.000 0.000 0.980 67 D CA 0.754 54.752 54.000 -0.003 0.000 0.842 67 D CB -0.187 40.613 40.800 0.000 0.000 0.948 67 D HN 0.373 nan 8.370 nan 0.000 0.472 68 L N -0.498 120.724 121.223 -0.000 0.000 2.667 68 L HA 0.201 4.540 4.340 -0.000 0.000 0.232 68 L C 0.250 177.118 176.870 -0.003 0.000 1.138 68 L CA -0.268 54.574 54.840 0.003 0.000 0.921 68 L CB -0.350 41.715 42.059 0.010 0.000 1.180 68 L HN -0.109 nan 8.230 nan 0.000 0.487 69 N N 0.642 119.337 118.700 -0.009 0.000 2.758 69 N HA -0.210 4.530 4.740 -0.000 0.000 0.248 69 N C 0.192 175.691 175.510 -0.020 0.000 1.076 69 N CA 0.583 53.625 53.050 -0.014 0.000 0.696 69 N CB -1.085 37.395 38.487 -0.011 0.000 0.979 69 N HN 0.378 nan 8.380 nan 0.000 0.550 70 L N -1.002 120.207 121.223 -0.023 0.000 2.920 70 L HA 0.331 4.671 4.340 -0.000 0.000 0.257 70 L C 1.716 178.559 176.870 -0.045 0.000 1.150 70 L CA -0.264 54.557 54.840 -0.032 0.000 0.959 70 L CB 0.092 42.136 42.059 -0.025 0.000 1.321 70 L HN 0.221 nan 8.230 nan 0.000 0.555 71 I N 0.695 121.239 120.570 -0.042 0.000 2.700 71 I HA -0.247 3.923 4.170 -0.000 0.000 0.261 71 I C 1.840 177.918 176.117 -0.065 0.000 1.219 71 I CA 1.563 62.831 61.300 -0.053 0.000 1.463 71 I CB -0.130 37.844 38.000 -0.042 0.000 1.092 71 I HN 0.247 nan 8.210 nan 0.000 0.452 72 D N 0.883 121.248 120.400 -0.058 0.000 2.178 72 D HA -0.170 4.470 4.640 -0.000 0.000 0.202 72 D C 1.815 178.066 176.300 -0.082 0.000 0.974 72 D CA 1.045 55.008 54.000 -0.061 0.000 0.841 72 D CB -0.229 40.543 40.800 -0.047 0.000 0.953 72 D HN 0.564 nan 8.370 nan 0.000 0.478 73 R N 0.802 121.247 120.500 -0.092 0.000 2.317 73 R HA 0.151 4.491 4.340 -0.000 0.000 0.208 73 R C 0.147 176.343 176.300 -0.172 0.000 0.914 73 R CA 0.058 56.087 56.100 -0.118 0.000 1.060 73 R CB 0.235 30.477 30.300 -0.097 0.000 1.015 73 R HN -0.085 nan 8.270 nan 0.000 0.498 74 V N 1.950 121.766 119.914 -0.164 0.000 2.417 74 V HA 0.247 4.367 4.120 -0.000 0.000 0.291 74 V C -0.226 175.731 176.094 -0.228 0.000 1.024 74 V CA -0.598 61.582 62.300 -0.200 0.000 0.861 74 V CB 1.784 33.525 31.823 -0.137 0.000 0.985 74 V HN 0.105 nan 8.190 nan 0.000 0.436 75 T N 6.782 121.133 114.554 -0.337 0.000 2.781 75 T HA 0.518 4.868 4.350 -0.000 0.000 0.305 75 T C -0.155 174.399 174.700 -0.244 0.000 1.001 75 T CA -0.192 61.738 62.100 -0.283 0.000 0.950 75 T CB 0.170 68.820 68.868 -0.362 0.000 0.955 75 T HN 0.349 nan 8.240 nan 0.000 0.471 76 L N 4.603 125.708 121.223 -0.196 0.000 2.276 76 L HA 0.543 4.883 4.340 -0.000 0.000 0.286 76 L C -0.220 176.501 176.870 -0.249 0.000 1.061 76 L CA -0.629 54.081 54.840 -0.216 0.000 0.807 76 L CB 0.789 42.763 42.059 -0.142 0.000 1.177 76 L HN 0.521 nan 8.230 nan 0.000 0.429 77 I N 4.136 124.470 120.570 -0.394 0.000 2.418 77 I HA 0.222 4.392 4.170 -0.000 0.000 0.287 77 I C 0.188 176.150 176.117 -0.258 0.000 1.008 77 I CA -0.436 60.605 61.300 -0.433 0.000 1.104 77 I CB 1.817 39.280 38.000 -0.895 0.000 1.264 77 I HN 0.464 nan 8.210 nan 0.000 0.438 78 K N 5.433 125.751 120.400 -0.135 0.000 2.187 78 K HA 0.213 4.533 4.320 -0.000 0.000 0.242 78 K C -1.197 175.400 176.600 -0.005 0.000 1.179 78 K CA 0.169 56.425 56.287 -0.051 0.000 1.097 78 K CB -0.018 32.465 32.500 -0.027 0.000 1.634 78 K HN 0.537 nan 8.250 nan 0.000 0.335 79 D N 0.473 120.893 120.400 0.033 0.000 2.615 79 D HA 0.334 4.974 4.640 -0.000 0.000 0.267 79 D C -0.736 175.623 176.300 0.099 0.000 1.236 79 D CA -0.363 53.694 54.000 0.095 0.000 0.839 79 D CB 1.580 42.478 40.800 0.164 0.000 1.380 79 D HN 0.369 nan 8.370 nan 0.000 0.433 80 G N -0.451 108.365 108.800 0.027 0.000 2.483 80 G HA2 0.164 4.124 3.960 -0.000 0.000 0.248 80 G HA3 0.164 4.124 3.960 -0.000 0.000 0.248 80 G C 1.125 175.926 174.900 -0.164 0.000 1.248 80 G CA -0.045 44.991 45.100 -0.107 0.000 0.838 80 G HN 0.673 nan 8.290 nan 0.000 0.566 81 H N 0.135 119.089 119.070 -0.195 0.000 2.489 81 H HA -0.154 4.402 4.556 -0.000 0.000 0.293 81 H C 1.967 177.121 175.328 -0.290 0.000 1.066 81 H CA 1.050 56.826 56.048 -0.454 0.000 1.305 81 H CB 0.101 29.705 29.762 -0.263 0.000 1.386 81 H HN 0.624 nan 8.280 nan 0.000 0.551 82 Q N 1.755 121.650 119.800 0.160 0.000 2.364 82 Q HA -0.109 4.231 4.340 -0.000 0.000 0.209 82 Q C 0.274 176.269 176.000 -0.007 0.000 0.977 82 Q CA 0.894 56.734 55.803 0.061 0.000 0.885 82 Q CB -0.291 28.489 28.738 0.071 0.000 0.941 82 Q HN 0.493 nan 8.270 nan 0.000 0.464 83 N N 1.045 119.734 118.700 -0.019 0.000 2.273 83 N HA 0.122 4.862 4.740 -0.000 0.000 0.231 83 N C 1.372 176.936 175.510 0.088 0.000 1.134 83 N CA 0.292 53.374 53.050 0.053 0.000 0.856 83 N CB 0.189 38.775 38.487 0.164 0.000 1.068 83 N HN 0.517 nan 8.380 nan 0.000 0.510 84 M N -0.338 119.176 119.600 -0.144 0.000 2.374 84 M HA -0.074 4.406 4.480 -0.000 0.000 0.264 84 M C 0.983 177.323 176.300 0.068 0.000 1.067 84 M CA 1.457 56.649 55.300 -0.180 0.000 1.103 84 M CB -0.242 32.055 32.600 -0.505 0.000 1.402 84 M HN -0.171 nan 8.290 nan 0.000 0.444 85 D N 1.092 121.500 120.400 0.013 0.000 2.269 85 D HA -0.145 4.494 4.640 -0.000 0.000 0.208 85 D C 1.367 177.647 176.300 -0.034 0.000 0.963 85 D CA 1.094 55.089 54.000 -0.009 0.000 0.864 85 D CB -0.531 40.258 40.800 -0.018 0.000 0.936 85 D HN 0.526 nan 8.370 nan 0.000 0.505 86 K N -0.806 119.559 120.400 -0.059 0.000 2.365 86 K HA -0.063 4.257 4.320 -0.000 0.000 0.199 86 K C 0.967 177.320 176.600 -0.411 0.000 1.045 86 K CA 0.805 56.923 56.287 -0.282 0.000 0.962 86 K CB -0.032 32.187 32.500 -0.469 0.000 0.759 86 K HN 0.290 nan 8.250 nan 0.000 0.469 87 Y N -0.502 119.796 120.300 -0.003 0.000 2.444 87 Y HA 0.302 4.852 4.550 -0.000 0.000 0.252 87 Y C 0.463 176.217 175.900 -0.244 0.000 1.091 87 Y CA -0.493 57.584 58.100 -0.039 0.000 1.276 87 Y CB 0.813 39.309 38.460 0.060 0.000 1.170 87 Y HN -0.174 nan 8.280 nan 0.000 0.517 88 I N 1.168 121.652 120.570 -0.143 0.000 2.465 88 I HA 0.235 4.405 4.170 -0.000 0.000 0.291 88 I C -0.360 175.697 176.117 -0.101 0.000 1.014 88 I CA -0.485 60.640 61.300 -0.291 0.000 1.093 88 I CB 1.903 39.653 38.000 -0.417 0.000 1.267 88 I HN 0.031 nan 8.210 nan 0.000 0.431 89 D N 2.520 122.892 120.400 -0.047 0.000 2.480 89 D HA 0.037 4.677 4.640 -0.000 0.000 0.243 89 D C 0.555 176.865 176.300 0.017 0.000 1.120 89 D CA 0.056 54.051 54.000 -0.008 0.000 0.835 89 D CB -0.096 40.706 40.800 0.002 0.000 1.204 89 D HN 0.505 nan 8.370 nan 0.000 0.513 90 C N 0.690 120.011 119.300 0.036 0.000 2.443 90 C HA 0.757 5.217 4.460 -0.000 0.000 0.369 90 C C -2.320 172.704 174.990 0.056 0.000 1.241 90 C CA -1.680 57.372 59.018 0.057 0.000 2.413 90 C CB 0.861 28.655 27.740 0.090 0.000 2.451 90 C HN -0.028 nan 8.230 nan 0.000 0.595 91 P HA 0.305 nan 4.420 nan 0.000 0.268 91 P C -0.066 177.283 177.300 0.081 0.000 1.204 91 P CA 0.105 63.243 63.100 0.064 0.000 0.768 91 P CB 0.422 32.156 31.700 0.057 0.000 0.842 92 V N 0.835 120.800 119.914 0.086 0.000 2.612 92 V HA 0.490 4.610 4.120 -0.000 0.000 0.301 92 V C 1.171 177.323 176.094 0.097 0.000 1.046 92 V CA -0.540 61.821 62.300 0.102 0.000 0.946 92 V CB 2.029 33.918 31.823 0.110 0.000 1.003 92 V HN 0.213 nan 8.190 nan 0.000 0.459 93 K N 2.750 123.210 120.400 0.100 0.000 2.098 93 K HA 0.538 4.858 4.320 -0.000 0.000 0.203 93 K C 0.536 177.194 176.600 0.097 0.000 1.051 93 K CA 1.356 57.707 56.287 0.107 0.000 0.957 93 K CB 0.042 32.607 32.500 0.108 0.000 0.738 93 K HN 1.224 nan 8.250 nan 0.000 0.447 94 A N -0.428 122.442 122.820 0.083 0.000 2.549 94 A HA 0.651 4.971 4.320 -0.000 0.000 0.297 94 A C -1.606 176.014 177.584 0.059 0.000 1.061 94 A CA -0.757 51.316 52.037 0.060 0.000 0.690 94 A CB 1.912 20.952 19.000 0.067 0.000 1.287 94 A HN -0.107 nan 8.150 nan 0.000 0.402 95 V N 1.958 121.900 119.914 0.048 0.000 2.577 95 V HA 0.538 4.658 4.120 -0.000 0.000 0.303 95 V C -0.345 175.756 176.094 0.011 0.000 1.042 95 V CA -0.256 62.052 62.300 0.013 0.000 0.872 95 V CB 1.623 33.464 31.823 0.030 0.000 0.998 95 V HN 0.910 nan 8.190 nan 0.000 0.423 96 M N 4.908 124.471 119.600 -0.061 0.000 2.205 96 M HA 0.604 5.084 4.480 -0.000 0.000 0.344 96 M C -1.481 174.739 176.300 -0.134 0.000 1.085 96 M CA -0.087 55.211 55.300 -0.004 0.000 1.001 96 M CB 1.671 34.298 32.600 0.044 0.000 1.626 96 M HN 0.482 nan 8.290 nan 0.000 0.442 97 F N 1.988 121.961 119.950 0.038 0.000 2.467 97 F HA 0.402 4.929 4.527 -0.000 0.000 0.336 97 F C 0.289 176.136 175.800 0.078 0.000 1.123 97 F CA -0.640 57.381 58.000 0.035 0.000 0.964 97 F CB 1.364 40.345 39.000 -0.033 0.000 1.136 97 F HN 0.505 nan 8.300 nan 0.000 0.447 98 N N 5.326 124.192 118.700 0.277 0.000 2.569 98 N HA 0.352 5.092 4.740 -0.000 0.000 0.254 98 N C -1.463 174.209 175.510 0.270 0.000 1.004 98 N CA -0.234 52.978 53.050 0.271 0.000 0.904 98 N CB 1.049 39.663 38.487 0.211 0.000 1.165 98 N HN 0.572 nan 8.380 nan 0.000 0.513 99 L N 2.834 124.242 121.223 0.309 0.000 2.290 99 L HA 0.606 4.946 4.340 -0.000 0.000 0.284 99 L C 1.147 178.156 176.870 0.232 0.000 1.078 99 L CA -0.205 54.788 54.840 0.255 0.000 0.815 99 L CB 1.097 43.276 42.059 0.199 0.000 1.162 99 L HN 0.685 nan 8.230 nan 0.000 0.435 100 G N 2.269 111.147 108.800 0.130 0.000 2.332 100 G HA2 0.010 3.970 3.960 -0.000 0.000 0.265 100 G HA3 0.010 3.970 3.960 -0.000 0.000 0.265 100 G C -1.618 173.301 174.900 0.031 0.000 1.329 100 G CA -0.627 44.500 45.100 0.046 0.000 0.949 100 G HN 0.503 nan 8.290 nan 0.000 0.476 101 Y N -0.674 119.624 120.300 -0.005 0.000 2.432 101 Y HA 0.822 5.372 4.550 -0.000 0.000 0.322 101 Y C 0.300 176.140 175.900 -0.101 0.000 1.246 101 Y CA -1.631 56.449 58.100 -0.034 0.000 1.268 101 Y CB 1.117 39.574 38.460 -0.004 0.000 1.276 101 Y HN 0.623 nan 8.280 nan 0.000 0.499 102 L N 4.324 125.570 121.223 0.038 0.000 2.361 102 L HA 0.464 4.804 4.340 -0.000 0.000 0.278 102 L C -2.700 174.140 176.870 -0.050 0.000 1.113 102 L CA -2.256 52.551 54.840 -0.056 0.000 0.849 102 L CB 0.118 42.152 42.059 -0.041 0.000 1.155 102 L HN 0.506 nan 8.230 nan 0.000 0.452 103 P HA 0.204 nan 4.420 nan 0.000 0.276 103 P C -0.455 176.820 177.300 -0.042 0.000 1.235 103 P CA -0.023 63.054 63.100 -0.040 0.000 0.772 103 P CB 0.791 32.444 31.700 -0.079 0.000 0.871 104 S N 0.846 116.529 115.700 -0.029 0.000 3.697 104 S HA -0.000 4.470 4.470 -0.000 0.000 0.388 104 S C 0.442 175.006 174.600 -0.060 0.000 0.941 104 S CA 0.920 59.104 58.200 -0.027 0.000 1.247 104 S CB -1.762 61.434 63.200 -0.007 0.000 0.904 104 S HN 1.026 nan 8.310 nan 0.000 0.518 105 G N 0.185 108.907 108.800 -0.130 0.000 2.570 105 G HA2 0.525 4.485 3.960 -0.000 0.000 0.310 105 G HA3 0.525 4.485 3.960 -0.000 0.000 0.310 105 G C -1.971 172.825 174.900 -0.173 0.000 1.266 105 G CA -0.576 44.455 45.100 -0.115 0.000 0.825 105 G HN 0.192 nan 8.290 nan 0.000 0.483 106 D N -0.120 120.222 120.400 -0.097 0.000 2.338 106 D HA 0.213 4.853 4.640 -0.000 0.000 0.255 106 D C 1.098 177.353 176.300 -0.074 0.000 1.237 106 D CA -0.165 53.802 54.000 -0.054 0.000 0.883 106 D CB 0.363 41.157 40.800 -0.010 0.000 1.087 106 D HN 0.411 nan 8.370 nan 0.000 0.485 107 H N 1.675 120.725 119.070 -0.033 0.000 2.428 107 H HA -0.090 4.466 4.556 -0.000 0.000 0.296 107 H C 1.932 177.209 175.328 -0.085 0.000 1.062 107 H CA 1.283 57.252 56.048 -0.132 0.000 1.350 107 H CB 0.398 29.995 29.762 -0.275 0.000 1.403 107 H HN 0.423 nan 8.280 nan 0.000 0.533 108 S N 1.033 116.774 115.700 0.069 0.000 2.357 108 S HA -0.039 4.430 4.470 -0.000 0.000 0.221 108 S C 1.265 175.897 174.600 0.054 0.000 1.031 108 S CA 0.220 58.447 58.200 0.045 0.000 0.982 108 S CB -0.574 62.644 63.200 0.030 0.000 0.853 108 S HN 0.146 nan 8.310 nan 0.000 0.458 109 I N 3.513 124.112 120.570 0.048 0.000 2.389 109 I HA 0.246 4.416 4.170 -0.000 0.000 0.295 109 I C 0.485 176.642 176.117 0.066 0.000 1.117 109 I CA -0.280 61.046 61.300 0.045 0.000 1.317 109 I CB -0.098 37.917 38.000 0.026 0.000 1.431 109 I HN 0.409 nan 8.210 nan 0.000 0.521 110 S N 2.873 118.622 115.700 0.083 0.000 2.851 110 S HA 0.572 5.042 4.470 -0.000 0.000 0.313 110 S C -0.043 174.616 174.600 0.099 0.000 1.163 110 S CA -0.805 57.462 58.200 0.112 0.000 0.850 110 S CB 1.451 64.758 63.200 0.179 0.000 1.245 110 S HN 0.519 nan 8.310 nan 0.000 0.558 111 T N 0.362 114.992 114.554 0.127 0.000 2.901 111 T HA 0.483 4.832 4.350 -0.000 0.000 0.301 111 T C -0.179 174.591 174.700 0.117 0.000 1.012 111 T CA -0.582 61.607 62.100 0.149 0.000 1.135 111 T CB -0.153 68.842 68.868 0.211 0.000 0.936 111 T HN 0.669 nan 8.240 nan 0.000 0.539 112 R N 3.193 123.752 120.500 0.099 0.000 2.664 112 R HA 0.340 4.680 4.340 -0.000 0.000 0.286 112 R C -2.069 174.248 176.300 0.028 0.000 0.967 112 R CA -2.413 53.721 56.100 0.058 0.000 0.933 112 R CB 1.339 31.663 30.300 0.041 0.000 1.146 112 R HN 0.332 nan 8.270 nan 0.000 0.468 113 P HA -0.162 nan 4.420 nan 0.000 0.215 113 P C 0.462 177.705 177.300 -0.095 0.000 1.157 113 P CA 1.320 64.387 63.100 -0.055 0.000 0.868 113 P CB 0.352 32.017 31.700 -0.057 0.000 0.788 114 E N -0.763 119.392 120.200 -0.074 0.000 2.085 114 E HA -0.161 4.188 4.350 -0.000 0.000 0.194 114 E C 2.039 178.581 176.600 -0.097 0.000 0.994 114 E CA 2.177 58.519 56.400 -0.096 0.000 0.801 114 E CB -1.393 28.271 29.700 -0.060 0.000 0.743 114 E HN 0.408 nan 8.360 nan 0.000 0.453 115 T N -2.763 111.770 114.554 -0.034 0.000 2.942 115 T HA -0.024 4.325 4.350 -0.000 0.000 0.265 115 T C 1.977 176.688 174.700 0.019 0.000 1.062 115 T CA 1.256 63.367 62.100 0.017 0.000 1.139 115 T CB -0.520 68.397 68.868 0.082 0.000 0.883 115 T HN -0.011 nan 8.240 nan 0.000 0.468 116 T N 2.375 116.914 114.554 -0.025 0.000 2.708 116 T HA 0.091 4.441 4.350 -0.000 0.000 0.266 116 T C 1.890 176.390 174.700 -0.334 0.000 1.037 116 T CA 1.272 63.263 62.100 -0.182 0.000 1.146 116 T CB -0.461 68.316 68.868 -0.152 0.000 0.865 116 T HN 0.352 nan 8.240 nan 0.000 0.435 117 I N 0.854 121.214 120.570 -0.350 0.000 2.226 117 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 117 I C 2.899 178.687 176.117 -0.549 0.000 1.100 117 I CA 1.294 62.228 61.300 -0.609 0.000 1.374 117 I CB -0.363 37.190 38.000 -0.746 0.000 1.057 117 I HN 0.294 nan 8.210 nan 0.000 0.413 118 Q N 0.411 120.013 119.800 -0.330 0.000 2.030 118 Q HA -0.250 4.090 4.340 -0.000 0.000 0.204 118 Q C 2.495 178.410 176.000 -0.143 0.000 0.986 118 Q CA 2.004 57.685 55.803 -0.204 0.000 0.843 118 Q CB -0.318 28.353 28.738 -0.111 0.000 0.904 118 Q HN 0.602 nan 8.270 nan 0.000 0.420 119 A N 0.789 123.541 122.820 -0.113 0.000 1.908 119 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 119 A C 2.079 179.656 177.584 -0.012 0.000 1.181 119 A CA 1.248 53.264 52.037 -0.034 0.000 0.627 119 A CB -0.762 18.207 19.000 -0.050 0.000 0.818 119 A HN 0.317 nan 8.150 nan 0.000 0.445 120 L N -0.823 120.261 121.223 -0.231 0.000 2.046 120 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 120 L C 2.907 179.732 176.870 -0.076 0.000 1.077 120 L CA 1.454 56.151 54.840 -0.238 0.000 0.747 120 L CB -0.407 41.467 42.059 -0.309 0.000 0.896 120 L HN 0.344 nan 8.230 nan 0.000 0.432 121 S N -0.583 115.076 115.700 -0.068 0.000 2.370 121 S HA -0.155 4.315 4.470 -0.000 0.000 0.226 121 S C 1.999 176.596 174.600 -0.006 0.000 1.033 121 S CA 1.170 59.365 58.200 -0.008 0.000 1.011 121 S CB -0.036 63.146 63.200 -0.030 0.000 0.852 121 S HN 0.266 nan 8.310 nan 0.000 0.457 122 K N 1.669 122.061 120.400 -0.013 0.000 2.057 122 K HA 0.138 4.458 4.320 -0.000 0.000 0.206 122 K C 2.274 178.890 176.600 0.027 0.000 1.050 122 K CA 1.219 57.507 56.287 0.002 0.000 0.935 122 K CB -1.021 31.469 32.500 -0.017 0.000 0.715 122 K HN 0.348 nan 8.250 nan 0.000 0.439 123 A N 1.318 124.169 122.820 0.052 0.000 1.902 123 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 123 A C 2.317 179.947 177.584 0.077 0.000 1.181 123 A CA 1.741 53.830 52.037 0.088 0.000 0.623 123 A CB -0.466 18.656 19.000 0.203 0.000 0.818 123 A HN 0.217 nan 8.150 nan 0.000 0.443 124 M N -1.152 118.463 119.600 0.025 0.000 2.159 124 M HA -0.180 4.300 4.480 -0.000 0.000 0.263 124 M C 2.100 178.519 176.300 0.198 0.000 1.063 124 M CA 1.689 57.001 55.300 0.019 0.000 1.110 124 M CB -0.336 32.056 32.600 -0.347 0.000 1.374 124 M HN 0.522 nan 8.290 nan 0.000 0.411 125 E N 0.271 120.545 120.200 0.123 0.000 2.072 125 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 125 E C 1.889 178.549 176.600 0.101 0.000 0.985 125 E CA 1.002 57.475 56.400 0.121 0.000 0.801 125 E CB -0.041 29.702 29.700 0.072 0.000 0.750 125 E HN 0.466 nan 8.360 nan 0.000 0.452 126 L N 0.985 122.257 121.223 0.081 0.000 2.376 126 L HA -0.008 4.332 4.340 -0.000 0.000 0.219 126 L C 0.806 177.726 176.870 0.084 0.000 1.133 126 L CA -0.049 54.831 54.840 0.066 0.000 0.816 126 L CB -0.010 42.076 42.059 0.044 0.000 0.933 126 L HN 0.112 nan 8.230 nan 0.000 0.449 127 L N 0.341 121.632 121.223 0.115 0.000 2.453 127 L HA 0.033 4.372 4.340 -0.000 0.000 0.272 127 L C 0.298 177.226 176.870 0.096 0.000 1.182 127 L CA -0.005 54.907 54.840 0.120 0.000 0.858 127 L CB 1.245 43.406 42.059 0.171 0.000 1.120 127 L HN -0.159 nan 8.230 nan 0.000 0.474 128 V N 3.488 123.452 119.914 0.083 0.000 2.924 128 V HA 0.076 4.196 4.120 -0.000 0.000 0.305 128 V C 0.601 176.730 176.094 0.058 0.000 1.073 128 V CA -0.527 61.812 62.300 0.065 0.000 1.098 128 V CB 1.756 33.620 31.823 0.069 0.000 1.000 128 V HN 0.940 nan 8.190 nan 0.000 0.484 129 T N 2.897 117.468 114.554 0.028 0.000 2.871 129 T HA 0.408 4.757 4.350 -0.000 0.000 0.296 129 T C 1.060 175.796 174.700 0.060 0.000 0.998 129 T CA 0.251 62.358 62.100 0.010 0.000 1.162 129 T CB 0.477 69.335 68.868 -0.017 0.000 0.947 129 T HN 2.117 nan 8.240 nan 0.000 0.536 130 G N 1.950 110.804 108.800 0.090 0.000 2.141 130 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.242 130 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.242 130 G C 0.350 175.427 174.900 0.294 0.000 0.982 130 G CA -0.217 45.001 45.100 0.197 0.000 0.662 130 G HN 1.267 nan 8.290 nan 0.000 0.527 131 G N -0.852 108.047 108.800 0.165 0.000 2.502 131 G HA2 0.712 4.671 3.960 -0.000 0.000 0.305 131 G HA3 0.712 4.671 3.960 -0.000 0.000 0.305 131 G C -0.517 174.338 174.900 -0.076 0.000 1.190 131 G CA -0.333 44.832 45.100 0.110 0.000 0.933 131 G HN 0.987 nan 8.290 nan 0.000 0.503 132 I N -0.469 119.983 120.570 -0.197 0.000 2.647 132 I HA 0.565 4.735 4.170 -0.000 0.000 0.295 132 I C -0.932 175.108 176.117 -0.127 0.000 1.078 132 I CA -1.010 60.078 61.300 -0.353 0.000 1.048 132 I CB 2.013 39.486 38.000 -0.877 0.000 1.239 132 I HN 0.328 nan 8.210 nan 0.000 0.421 133 I N 5.923 126.441 120.570 -0.087 0.000 2.378 133 I HA 0.407 4.577 4.170 -0.000 0.000 0.291 133 I C -0.257 175.844 176.117 -0.028 0.000 0.992 133 I CA -0.440 60.865 61.300 0.008 0.000 1.154 133 I CB 1.975 40.013 38.000 0.063 0.000 1.315 133 I HN 0.576 nan 8.210 nan 0.000 0.448 134 T N 3.222 117.799 114.554 0.038 0.000 2.824 134 T HA 0.729 5.079 4.350 -0.000 0.000 0.280 134 T C -0.564 174.204 174.700 0.113 0.000 0.995 134 T CA -0.712 61.402 62.100 0.022 0.000 1.009 134 T CB 1.626 70.521 68.868 0.044 0.000 0.955 134 T HN 0.221 nan 8.240 nan 0.000 0.452 135 V N 3.610 123.552 119.914 0.048 0.000 2.380 135 V HA 0.364 4.484 4.120 -0.000 0.000 0.286 135 V C -0.177 175.940 176.094 0.039 0.000 1.015 135 V CA -0.948 61.393 62.300 0.070 0.000 0.834 135 V CB 1.558 33.348 31.823 -0.055 0.000 1.009 135 V HN 0.905 nan 8.190 nan 0.000 0.428 136 V N 6.570 126.536 119.914 0.086 0.000 2.368 136 V HA 0.405 4.525 4.120 -0.000 0.000 0.266 136 V C 0.105 176.204 176.094 0.008 0.000 1.045 136 V CA -0.113 62.195 62.300 0.014 0.000 0.899 136 V CB 1.101 32.946 31.823 0.037 0.000 1.006 136 V HN 0.682 nan 8.190 nan 0.000 0.470 137 I N 6.083 126.623 120.570 -0.050 0.000 2.307 137 I HA 0.361 4.530 4.170 -0.000 0.000 0.289 137 I C -0.667 175.478 176.117 0.047 0.000 1.021 137 I CA -0.384 60.943 61.300 0.045 0.000 1.224 137 I CB 0.632 38.650 38.000 0.029 0.000 1.376 137 I HN 0.477 nan 8.210 nan 0.000 0.470 138 Y N 6.860 127.266 120.300 0.176 0.000 2.320 138 Y HA 0.447 4.997 4.550 -0.000 0.000 0.334 138 Y C -0.028 176.038 175.900 0.277 0.000 1.055 138 Y CA -0.458 57.741 58.100 0.165 0.000 1.143 138 Y CB 0.847 39.319 38.460 0.019 0.000 1.193 138 Y HN 0.479 nan 8.280 nan 0.000 0.477 139 Y N -0.133 120.305 120.300 0.231 0.000 2.715 139 Y HA 0.889 5.439 4.550 -0.000 0.000 0.331 139 Y C 0.476 176.507 175.900 0.219 0.000 1.197 139 Y CA -1.477 56.762 58.100 0.232 0.000 1.079 139 Y CB 0.762 39.371 38.460 0.247 0.000 1.298 139 Y HN 0.802 nan 8.280 nan 0.000 0.477 140 G N 0.373 109.287 108.800 0.189 0.000 2.527 140 G HA2 0.159 4.119 3.960 -0.000 0.000 0.262 140 G HA3 0.159 4.119 3.960 -0.000 0.000 0.262 140 G C 0.958 175.919 174.900 0.103 0.000 1.153 140 G CA 1.318 46.444 45.100 0.044 0.000 0.954 140 G HN 2.479 nan 8.290 nan 0.000 0.552 141 G N -0.118 108.726 108.800 0.073 0.000 2.648 141 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.357 141 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.357 141 G C 0.936 175.901 174.900 0.110 0.000 1.342 141 G CA 1.543 46.723 45.100 0.133 0.000 0.978 141 G HN 1.333 nan 8.290 nan 0.000 0.532 142 D N 0.298 120.777 120.400 0.132 0.000 2.333 142 D HA -0.003 4.637 4.640 -0.000 0.000 0.208 142 D C 2.695 179.048 176.300 0.089 0.000 0.984 142 D CA 1.538 55.520 54.000 -0.029 0.000 0.873 142 D CB -0.203 40.367 40.800 -0.383 0.000 0.935 142 D HN 0.570 nan 8.370 nan 0.000 0.521 143 T N -1.291 113.416 114.554 0.255 0.000 2.904 143 T HA 0.194 4.544 4.350 -0.000 0.000 0.267 143 T C 1.486 176.313 174.700 0.212 0.000 1.059 143 T CA 0.817 63.080 62.100 0.271 0.000 1.137 143 T CB 0.115 69.185 68.868 0.335 0.000 0.879 143 T HN 0.303 nan 8.240 nan 0.000 0.467 144 G N 1.201 110.129 108.800 0.213 0.000 2.481 144 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.230 144 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.230 144 G C 0.132 175.257 174.900 0.375 0.000 1.210 144 G CA 0.035 45.276 45.100 0.234 0.000 0.936 144 G HN 0.588 nan 8.290 nan 0.000 0.583 145 F N -0.368 119.661 119.950 0.132 0.000 2.953 145 F HA 0.381 4.908 4.527 -0.000 0.000 0.382 145 F C 1.953 177.794 175.800 0.069 0.000 0.965 145 F CA 0.951 59.029 58.000 0.131 0.000 1.081 145 F CB 0.489 39.555 39.000 0.110 0.000 1.132 145 F HN 0.546 nan 8.300 nan 0.000 0.567 146 E N 1.135 121.365 120.200 0.049 0.000 2.150 146 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 146 E C 1.841 178.378 176.600 -0.105 0.000 0.985 146 E CA 1.397 57.756 56.400 -0.067 0.000 0.814 146 E CB 0.078 29.786 29.700 0.013 0.000 0.752 146 E HN 0.627 nan 8.360 nan 0.000 0.466 147 E N 0.991 121.169 120.200 -0.037 0.000 2.028 147 E HA -0.246 4.104 4.350 -0.000 0.000 0.191 147 E C 2.111 178.650 176.600 -0.100 0.000 0.988 147 E CA 1.284 57.660 56.400 -0.039 0.000 0.799 147 E CB -0.024 29.694 29.700 0.030 0.000 0.755 147 E HN 0.020 nan 8.360 nan 0.000 0.447 148 K N 0.286 120.615 120.400 -0.118 0.000 2.034 148 K HA -0.245 4.075 4.320 -0.000 0.000 0.214 148 K C 2.096 178.517 176.600 -0.297 0.000 1.051 148 K CA 1.897 58.060 56.287 -0.207 0.000 0.931 148 K CB -0.042 32.293 32.500 -0.275 0.000 0.715 148 K HN 0.094 nan 8.250 nan 0.000 0.446 149 E N 0.770 120.703 120.200 -0.444 0.000 2.077 149 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 149 E C 2.005 178.471 176.600 -0.223 0.000 0.989 149 E CA 1.304 57.456 56.400 -0.413 0.000 0.800 149 E CB -0.014 29.350 29.700 -0.559 0.000 0.746 149 E HN 0.391 nan 8.360 nan 0.000 0.452 150 K N 0.327 120.624 120.400 -0.173 0.000 2.031 150 K HA -0.037 4.283 4.320 -0.000 0.000 0.205 150 K C 2.305 178.871 176.600 -0.056 0.000 1.049 150 K CA 0.781 57.008 56.287 -0.100 0.000 0.939 150 K CB -0.087 32.359 32.500 -0.090 0.000 0.717 150 K HN -0.069 nan 8.250 nan 0.000 0.438 151 V N 2.181 122.048 119.914 -0.077 0.000 2.287 151 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 151 V C 2.261 178.344 176.094 -0.019 0.000 1.053 151 V CA 1.683 63.959 62.300 -0.041 0.000 1.027 151 V CB -0.402 31.362 31.823 -0.098 0.000 0.646 151 V HN 0.283 nan 8.190 nan 0.000 0.447 152 L N -0.473 120.696 121.223 -0.091 0.000 2.093 152 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 152 L C 2.595 179.410 176.870 -0.092 0.000 1.085 152 L CA 1.733 56.508 54.840 -0.109 0.000 0.755 152 L CB -0.582 41.390 42.059 -0.144 0.000 0.904 152 L HN 0.413 nan 8.230 nan 0.000 0.435 153 E N 0.060 120.218 120.200 -0.070 0.000 2.077 153 E HA -0.273 4.077 4.350 -0.000 0.000 0.193 153 E C 2.114 178.705 176.600 -0.015 0.000 0.989 153 E CA 1.392 57.763 56.400 -0.048 0.000 0.800 153 E CB -0.057 29.619 29.700 -0.040 0.000 0.746 153 E HN 0.385 nan 8.360 nan 0.000 0.452 154 F N 1.161 121.038 119.950 -0.121 0.000 2.113 154 F HA -0.131 4.396 4.527 -0.000 0.000 0.297 154 F C 1.881 177.603 175.800 -0.131 0.000 1.103 154 F CA 1.292 59.218 58.000 -0.123 0.000 1.248 154 F CB -0.330 38.587 39.000 -0.139 0.000 0.999 154 F HN -0.040 nan 8.300 nan 0.000 0.475 155 L N 0.206 121.196 121.223 -0.389 0.000 2.201 155 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 155 L C 2.307 178.969 176.870 -0.348 0.000 1.105 155 L CA 1.163 55.716 54.840 -0.479 0.000 0.775 155 L CB -0.701 41.198 42.059 -0.266 0.000 0.913 155 L HN 0.095 nan 8.230 nan 0.000 0.440 156 K N 0.065 120.321 120.400 -0.239 0.000 2.281 156 K HA -0.112 4.208 4.320 -0.000 0.000 0.203 156 K C 1.908 178.400 176.600 -0.180 0.000 1.046 156 K CA 1.144 57.328 56.287 -0.172 0.000 0.938 156 K CB -0.227 32.201 32.500 -0.120 0.000 0.737 156 K HN 0.406 nan 8.250 nan 0.000 0.458 157 G N 0.311 108.961 108.800 -0.251 0.000 2.986 157 G HA2 0.037 3.997 3.960 -0.000 0.000 0.213 157 G HA3 0.037 3.997 3.960 -0.000 0.000 0.213 157 G C 0.308 175.070 174.900 -0.230 0.000 1.156 157 G CA -0.301 44.675 45.100 -0.208 0.000 0.763 157 G HN -0.018 nan 8.290 nan 0.000 0.547 158 V N 1.803 121.521 119.914 -0.327 0.000 2.599 158 V HA 0.024 4.144 4.120 -0.000 0.000 0.300 158 V C 0.308 176.355 176.094 -0.078 0.000 1.034 158 V CA -0.657 61.488 62.300 -0.259 0.000 1.115 158 V CB 1.181 32.779 31.823 -0.374 0.000 0.934 158 V HN 0.223 nan 8.190 nan 0.000 0.485 159 D N 4.094 124.503 120.400 0.016 0.000 2.412 159 D HA -0.011 4.629 4.640 -0.000 0.000 0.257 159 D C 1.322 177.664 176.300 0.070 0.000 1.217 159 D CA 0.214 54.241 54.000 0.045 0.000 0.897 159 D CB 0.985 41.823 40.800 0.064 0.000 1.132 159 D HN 0.736 nan 8.370 nan 0.000 0.493 160 Q N 3.424 123.236 119.800 0.020 0.000 2.369 160 Q HA -0.104 4.235 4.340 -0.000 0.000 0.206 160 Q C 0.933 176.933 176.000 -0.000 0.000 0.963 160 Q CA 0.668 56.480 55.803 0.015 0.000 0.894 160 Q CB 0.111 28.846 28.738 -0.005 0.000 0.965 160 Q HN 0.308 nan 8.270 nan 0.000 0.475 161 K N 0.492 120.885 120.400 -0.012 0.000 2.288 161 K HA 0.003 4.323 4.320 -0.000 0.000 0.201 161 K C 1.514 178.065 176.600 -0.082 0.000 1.048 161 K CA 0.681 56.946 56.287 -0.036 0.000 0.956 161 K CB 0.265 32.747 32.500 -0.030 0.000 0.746 161 K HN 0.218 nan 8.250 nan 0.000 0.461 162 K N -0.427 119.912 120.400 -0.102 0.000 2.287 162 K HA 0.190 4.510 4.320 -0.000 0.000 0.199 162 K C 0.485 176.726 176.600 -0.599 0.000 1.061 162 K CA 0.467 56.558 56.287 -0.326 0.000 0.976 162 K CB 0.445 32.769 32.500 -0.293 0.000 0.898 162 K HN -0.033 nan 8.250 nan 0.000 0.492 163 F N 0.362 120.288 119.950 -0.041 0.000 2.576 163 F HA 0.455 4.982 4.527 -0.000 0.000 0.313 163 F C -0.016 175.752 175.800 -0.053 0.000 1.078 163 F CA -1.036 56.934 58.000 -0.049 0.000 0.921 163 F CB 1.537 40.494 39.000 -0.072 0.000 1.232 163 F HN -0.309 nan 8.300 nan 0.000 0.459 164 I N 3.253 123.905 120.570 0.137 0.000 2.331 164 I HA 0.405 4.575 4.170 -0.000 0.000 0.292 164 I C -0.911 175.224 176.117 0.030 0.000 0.998 164 I CA -0.742 60.595 61.300 0.061 0.000 1.267 164 I CB 1.213 39.241 38.000 0.046 0.000 1.386 164 I HN 0.201 nan 8.210 nan 0.000 0.476 165 V N 6.796 126.700 119.914 -0.017 0.000 2.350 165 V HA 0.321 4.440 4.120 -0.000 0.000 0.285 165 V C -0.227 175.819 176.094 -0.080 0.000 1.014 165 V CA -0.566 61.690 62.300 -0.073 0.000 0.831 165 V CB 1.407 33.162 31.823 -0.114 0.000 1.000 165 V HN 0.706 nan 8.190 nan 0.000 0.433 166 Q N 4.724 124.464 119.800 -0.101 0.000 2.331 166 Q HA 0.524 4.864 4.340 -0.000 0.000 0.267 166 Q C -0.626 175.301 176.000 -0.121 0.000 1.006 166 Q CA -0.761 54.984 55.803 -0.097 0.000 0.818 166 Q CB 1.943 30.624 28.738 -0.095 0.000 1.276 166 Q HN 0.737 nan 8.270 nan 0.000 0.450 167 R N 2.473 122.911 120.500 -0.104 0.000 2.294 167 R HA 0.406 4.745 4.340 -0.000 0.000 0.319 167 R C -1.167 175.065 176.300 -0.114 0.000 0.984 167 R CA -0.094 55.939 56.100 -0.111 0.000 0.861 167 R CB 1.329 31.567 30.300 -0.103 0.000 1.104 167 R HN 0.515 nan 8.270 nan 0.000 0.451 168 T N 3.323 117.799 114.554 -0.129 0.000 2.794 168 T HA 0.249 4.599 4.350 -0.000 0.000 0.280 168 T C -1.155 173.397 174.700 -0.246 0.000 0.987 168 T CA -0.446 61.544 62.100 -0.183 0.000 0.993 168 T CB 1.253 70.032 68.868 -0.148 0.000 0.939 168 T HN 0.485 nan 8.240 nan 0.000 0.449 169 D N 1.495 121.683 120.400 -0.353 0.000 2.964 169 D HA 0.362 5.001 4.640 -0.000 0.000 0.234 169 D C -1.425 174.635 176.300 -0.400 0.000 1.223 169 D CA -0.719 53.125 54.000 -0.261 0.000 0.889 169 D CB 1.042 41.777 40.800 -0.108 0.000 1.609 169 D HN 0.290 nan 8.370 nan 0.000 0.523 170 F N 3.841 123.816 119.950 0.041 0.000 2.334 170 F HA 0.279 4.806 4.527 -0.000 0.000 0.365 170 F C 1.717 177.542 175.800 0.042 0.000 1.124 170 F CA -0.695 57.327 58.000 0.037 0.000 1.166 170 F CB 0.526 39.545 39.000 0.032 0.000 1.355 170 F HN 0.370 nan 8.300 nan 0.000 0.532 171 I N -0.348 120.306 120.570 0.140 0.000 3.578 171 I HA 0.016 4.185 4.170 -0.000 0.000 0.295 171 I C 1.367 177.540 176.117 0.094 0.000 1.280 171 I CA 0.480 61.837 61.300 0.096 0.000 1.347 171 I CB -0.117 37.910 38.000 0.046 0.000 1.051 171 I HN 0.462 nan 8.210 nan 0.000 0.460 172 N N 0.811 119.576 118.700 0.110 0.000 2.205 172 N HA 0.069 4.809 4.740 -0.000 0.000 0.201 172 N C 0.060 175.614 175.510 0.074 0.000 1.128 172 N CA -0.196 52.902 53.050 0.080 0.000 0.867 172 N CB 0.065 38.594 38.487 0.069 0.000 0.996 172 N HN 0.540 nan 8.380 nan 0.000 0.503 173 Q N 0.425 120.283 119.800 0.097 0.000 2.235 173 Q HA 0.655 4.995 4.340 -0.000 0.000 0.250 173 Q C -0.465 175.569 176.000 0.057 0.000 0.909 173 Q CA -0.704 55.138 55.803 0.065 0.000 0.910 173 Q CB 1.902 30.677 28.738 0.061 0.000 1.223 173 Q HN 0.332 nan 8.270 nan 0.000 0.432 174 A N 2.072 124.909 122.820 0.028 0.000 2.247 174 A HA 0.444 4.764 4.320 -0.000 0.000 0.313 174 A C 0.155 177.737 177.584 -0.003 0.000 1.109 174 A CA -0.321 51.727 52.037 0.017 0.000 0.890 174 A CB 0.458 19.463 19.000 0.008 0.000 1.239 174 A HN 0.898 nan 8.150 nan 0.000 0.506 175 N N -2.026 116.662 118.700 -0.019 0.000 2.756 175 N HA -0.177 4.563 4.740 -0.000 0.000 0.248 175 N C -0.220 175.227 175.510 -0.105 0.000 1.062 175 N CA 0.789 53.810 53.050 -0.049 0.000 0.696 175 N CB -2.236 36.231 38.487 -0.033 0.000 0.946 175 N HN 1.356 nan 8.380 nan 0.000 0.548 176 C N -1.792 117.420 119.300 -0.146 0.000 3.004 176 C HA -0.140 4.320 4.460 -0.000 0.000 0.267 176 C C -1.829 172.965 174.990 -0.326 0.000 1.211 176 C CA -0.289 58.475 59.018 -0.424 0.000 2.485 176 C CB -2.020 25.219 27.740 -0.835 0.000 1.539 176 C HN 0.500 nan 8.230 nan 0.000 0.462 177 P HA 0.268 nan 4.420 nan 0.000 0.271 177 P C -2.030 175.347 177.300 0.129 0.000 1.220 177 P CA -0.683 62.441 63.100 0.041 0.000 0.768 177 P CB 0.135 31.917 31.700 0.138 0.000 0.848 178 P HA 0.109 nan 4.420 nan 0.000 0.265 178 P C 0.094 177.456 177.300 0.105 0.000 1.187 178 P CA 0.629 63.701 63.100 -0.046 0.000 0.766 178 P CB 0.346 31.772 31.700 -0.456 0.000 0.820 179 I N 2.807 123.438 120.570 0.101 0.000 2.437 179 I HA 0.280 4.450 4.170 -0.000 0.000 0.298 179 I C 0.038 176.149 176.117 -0.009 0.000 0.984 179 I CA -0.912 60.422 61.300 0.057 0.000 1.214 179 I CB 1.292 39.295 38.000 0.006 0.000 1.365 179 I HN 0.171 nan 8.210 nan 0.000 0.469 180 L N 7.839 129.051 121.223 -0.018 0.000 2.296 180 L HA 0.542 4.881 4.340 -0.000 0.000 0.286 180 L C -0.857 175.958 176.870 -0.091 0.000 1.023 180 L CA -0.287 54.530 54.840 -0.039 0.000 0.812 180 L CB 1.522 43.579 42.059 -0.004 0.000 1.223 180 L HN 0.261 nan 8.230 nan 0.000 0.421 181 V N 4.632 124.484 119.914 -0.103 0.000 2.417 181 V HA 0.400 4.519 4.120 -0.000 0.000 0.291 181 V C -0.524 175.466 176.094 -0.174 0.000 1.024 181 V CA -0.511 61.706 62.300 -0.138 0.000 0.861 181 V CB 1.390 33.135 31.823 -0.131 0.000 0.985 181 V HN 0.875 nan 8.190 nan 0.000 0.436 182 C N 6.616 125.778 119.300 -0.230 0.000 2.281 182 C HA 0.630 5.089 4.460 -0.000 0.000 0.323 182 C C 0.146 175.019 174.990 -0.194 0.000 1.270 182 C CA -0.731 58.116 59.018 -0.285 0.000 1.559 182 C CB -0.133 27.291 27.740 -0.526 0.000 2.239 182 C HN 0.712 nan 8.230 nan 0.000 0.488 183 I N 3.146 123.623 120.570 -0.156 0.000 2.339 183 I HA 0.398 4.568 4.170 -0.000 0.000 0.290 183 I C 0.110 176.201 176.117 -0.044 0.000 0.994 183 I CA 0.083 61.330 61.300 -0.088 0.000 1.191 183 I CB 0.893 38.819 38.000 -0.123 0.000 1.343 183 I HN 0.633 nan 8.210 nan 0.000 0.458 184 E N 6.870 127.090 120.200 0.034 0.000 2.199 184 E HA 0.255 4.605 4.350 -0.000 0.000 0.265 184 E C -0.927 175.766 176.600 0.156 0.000 0.882 184 E CA -0.928 55.497 56.400 0.043 0.000 0.759 184 E CB 1.662 31.370 29.700 0.014 0.000 1.148 184 E HN 0.433 nan 8.360 nan 0.000 0.412 185 K N 5.248 125.725 120.400 0.129 0.000 2.339 185 K HA 0.139 4.459 4.320 -0.000 0.000 0.286 185 K C 0.871 177.390 176.600 -0.134 0.000 1.050 185 K CA 0.051 56.255 56.287 -0.139 0.000 0.956 185 K CB 0.373 32.808 32.500 -0.108 0.000 0.990 185 K HN 0.631 nan 8.250 nan 0.000 0.475 186 I N -0.706 119.727 120.570 -0.228 0.000 4.323 186 I HA 0.252 4.421 4.170 -0.000 0.000 0.328 186 I C -0.021 176.011 176.117 -0.141 0.000 1.310 186 I CA -0.504 60.725 61.300 -0.119 0.000 1.186 186 I CB 1.024 38.986 38.000 -0.064 0.000 1.130 186 I HN 0.192 nan 8.210 nan 0.000 0.411 187 S N 0.427 115.984 115.700 -0.237 0.000 2.579 187 S HA 0.449 4.918 4.470 -0.000 0.000 0.272 187 S C -0.922 173.540 174.600 -0.230 0.000 1.141 187 S CA -0.654 57.436 58.200 -0.184 0.000 0.843 187 S CB 2.287 65.404 63.200 -0.138 0.000 1.122 187 S HN 0.142 nan 8.310 nan 0.000 0.468 188 E N 0.531 120.651 120.200 -0.134 0.000 2.283 188 E HA 0.730 5.079 4.350 -0.000 0.000 0.271 188 E C 0.280 176.838 176.600 -0.071 0.000 1.031 188 E CA -0.257 56.084 56.400 -0.099 0.000 0.868 188 E CB 1.654 31.324 29.700 -0.050 0.000 1.094 188 E HN 0.891 nan 8.360 nan 0.000 0.401 189 G N 0.000 108.777 108.800 -0.038 0.000 5.446 189 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 189 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 189 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 189 G HN 0.000 nan 8.290 nan 0.000 0.925