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 2otg_1_B DATA FIRST_RESID 13 DATA SEQUENCE PQKQIQEMKE AFTMIDQNRD GFIDINDLKE MFSSLGRTPD DKELTAMLKE DATA SEQUENCE APGPLNFTMF LSIFSDKLSG TDSEETIRNA FGMFDELDTK KLNIEYIKDL DATA SEQUENCE LENMGDNFNK DEMRMTFKEA PVEGGKFDYV RFVAMIKGSG D 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 13 P HA 0.000 nan 4.420 nan 0.000 0.216 13 P C 0.000 177.309 177.300 0.015 0.000 1.155 13 P CA 0.000 63.107 63.100 0.012 0.000 0.800 13 P CB 0.000 31.705 31.700 0.008 0.000 0.726 14 Q N 1.811 121.617 119.800 0.010 0.000 1.708 14 Q HA -0.206 4.134 4.340 -0.000 0.000 0.378 14 Q C 1.646 177.652 176.000 0.009 0.000 1.010 14 Q CA 2.270 58.078 55.803 0.009 0.000 0.892 14 Q CB -0.198 28.543 28.738 0.006 0.000 0.954 14 Q HN 0.609 nan 8.270 nan 0.000 0.405 15 K N 0.372 120.775 120.400 0.004 0.000 2.283 15 K HA -0.148 4.172 4.320 -0.000 0.000 0.202 15 K C 1.840 178.443 176.600 0.004 0.000 1.048 15 K CA 1.424 57.712 56.287 0.002 0.000 0.948 15 K CB -0.249 32.250 32.500 -0.002 0.000 0.742 15 K HN 0.163 nan 8.250 nan 0.000 0.458 16 Q N 0.971 120.774 119.800 0.005 0.000 1.927 16 Q HA -0.131 4.209 4.340 -0.000 0.000 0.210 16 Q C 1.831 177.848 176.000 0.028 0.000 1.001 16 Q CA 2.643 58.449 55.803 0.006 0.000 0.862 16 Q CB -0.427 28.313 28.738 0.004 0.000 0.934 16 Q HN 0.391 nan 8.270 nan 0.000 0.420 17 I N 0.085 120.682 120.570 0.045 0.000 2.068 17 I HA -0.373 3.797 4.170 -0.000 0.000 0.238 17 I C 2.462 178.616 176.117 0.062 0.000 1.046 17 I CA 1.779 63.131 61.300 0.086 0.000 1.306 17 I CB -0.902 37.151 38.000 0.089 0.000 1.023 17 I HN 0.418 nan 8.210 nan 0.000 0.399 18 Q N 1.395 121.212 119.800 0.028 0.000 2.045 18 Q HA -0.295 4.045 4.340 -0.000 0.000 0.215 18 Q C 2.008 178.006 176.000 -0.003 0.000 1.026 18 Q CA 2.293 58.097 55.803 0.001 0.000 0.885 18 Q CB -0.406 28.331 28.738 -0.001 0.000 0.984 18 Q HN 0.404 nan 8.270 nan 0.000 0.414 19 E N -0.469 119.738 120.200 0.011 0.000 2.114 19 E HA -0.233 4.117 4.350 -0.000 0.000 0.199 19 E C 1.965 178.593 176.600 0.047 0.000 1.008 19 E CA 1.759 58.169 56.400 0.018 0.000 0.810 19 E CB -0.464 29.242 29.700 0.011 0.000 0.739 19 E HN 0.534 nan 8.360 nan 0.000 0.456 20 M N 0.591 120.241 119.600 0.084 0.000 2.089 20 M HA -0.222 4.258 4.480 -0.000 0.000 0.257 20 M C 2.183 178.553 176.300 0.116 0.000 1.071 20 M CA 1.660 57.078 55.300 0.196 0.000 1.096 20 M CB -1.151 31.646 32.600 0.329 0.000 1.330 20 M HN -0.009 nan 8.290 nan 0.000 0.403 21 K N 0.317 120.654 120.400 -0.105 0.000 2.074 21 K HA -0.171 4.149 4.320 -0.000 0.000 0.209 21 K C 2.056 178.647 176.600 -0.016 0.000 1.048 21 K CA 1.653 57.820 56.287 -0.200 0.000 0.926 21 K CB -0.134 32.228 32.500 -0.230 0.000 0.713 21 K HN 0.408 nan 8.250 nan 0.000 0.444 22 E N -0.389 119.815 120.200 0.007 0.000 2.051 22 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 22 E C 1.976 178.611 176.600 0.057 0.000 0.991 22 E CA 1.103 57.516 56.400 0.022 0.000 0.799 22 E CB -0.051 29.657 29.700 0.013 0.000 0.748 22 E HN 0.374 nan 8.360 nan 0.000 0.449 23 A N 0.629 123.519 122.820 0.116 0.000 1.898 23 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 23 A C 1.939 179.613 177.584 0.150 0.000 1.181 23 A CA 0.850 52.983 52.037 0.159 0.000 0.620 23 A CB -0.822 18.328 19.000 0.250 0.000 0.819 23 A HN 0.318 nan 8.150 nan 0.000 0.442 24 F N 1.223 121.200 119.950 0.045 0.000 2.063 24 F HA -0.267 4.260 4.527 -0.000 0.000 0.298 24 F C 2.661 178.353 175.800 -0.180 0.000 1.109 24 F CA 2.509 60.426 58.000 -0.138 0.000 1.212 24 F CB -0.406 38.478 39.000 -0.192 0.000 0.973 24 F HN 0.224 nan 8.300 nan 0.000 0.480 25 T N 0.039 114.589 114.554 -0.008 0.000 2.788 25 T HA -0.251 4.099 4.350 -0.000 0.000 0.268 25 T C 1.760 176.395 174.700 -0.108 0.000 1.044 25 T CA 1.560 63.619 62.100 -0.070 0.000 1.139 25 T CB -0.289 68.568 68.868 -0.018 0.000 0.867 25 T HN 0.170 nan 8.240 nan 0.000 0.454 26 M N 1.125 120.680 119.600 -0.075 0.000 2.099 26 M HA 0.096 4.576 4.480 -0.000 0.000 0.262 26 M C 1.290 177.523 176.300 -0.112 0.000 1.067 26 M CA 1.037 56.298 55.300 -0.063 0.000 1.124 26 M CB -0.683 31.904 32.600 -0.022 0.000 1.353 26 M HN 0.057 nan 8.290 nan 0.000 0.410 27 I N 1.033 121.499 120.570 -0.174 0.000 3.284 27 I HA -0.149 4.021 4.170 -0.000 0.000 0.298 27 I C -0.133 175.796 176.117 -0.313 0.000 1.316 27 I CA 0.842 61.984 61.300 -0.262 0.000 1.346 27 I CB -1.848 35.860 38.000 -0.486 0.000 1.041 27 I HN 0.371 nan 8.210 nan 0.000 0.550 28 D N -1.549 118.710 120.400 -0.235 0.000 2.354 28 D HA 0.379 5.019 4.640 -0.000 0.000 0.230 28 D C 0.734 176.969 176.300 -0.107 0.000 1.361 28 D CA 0.092 53.977 54.000 -0.192 0.000 0.992 28 D CB 0.699 41.339 40.800 -0.267 0.000 1.409 28 D HN -0.013 nan 8.370 nan 0.000 0.573 29 Q N 2.891 122.647 119.800 -0.073 0.000 2.378 29 Q HA -0.079 4.261 4.340 -0.000 0.000 0.205 29 Q C 1.382 177.363 176.000 -0.031 0.000 0.954 29 Q CA 1.706 57.482 55.803 -0.045 0.000 0.901 29 Q CB -0.765 27.953 28.738 -0.034 0.000 0.981 29 Q HN 0.682 nan 8.270 nan 0.000 0.483 30 N N -1.060 117.624 118.700 -0.028 0.000 2.405 30 N HA -0.039 4.701 4.740 -0.000 0.000 0.175 30 N C 1.012 176.521 175.510 -0.002 0.000 1.051 30 N CA 0.726 53.771 53.050 -0.009 0.000 0.899 30 N CB 0.166 38.655 38.487 0.003 0.000 1.000 30 N HN 0.592 nan 8.380 nan 0.000 0.451 31 R N 0.093 120.583 120.500 -0.016 0.000 3.922 31 R HA -0.166 4.174 4.340 -0.000 0.000 0.447 31 R C -0.059 176.259 176.300 0.030 0.000 1.035 31 R CA 1.271 57.364 56.100 -0.010 0.000 1.289 31 R CB -2.373 27.924 30.300 -0.004 0.000 1.906 31 R HN 0.524 nan 8.270 nan 0.000 0.540 32 D N 0.591 121.030 120.400 0.064 0.000 2.421 32 D HA -0.100 4.540 4.640 -0.000 0.000 0.223 32 D C 1.180 177.658 176.300 0.296 0.000 0.979 32 D CA 1.662 55.753 54.000 0.151 0.000 0.959 32 D CB -0.650 40.236 40.800 0.143 0.000 0.874 32 D HN 0.690 nan 8.370 nan 0.000 0.513 33 G N -0.898 107.957 108.800 0.093 0.000 2.153 33 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.252 33 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.252 33 G C -0.033 174.437 174.900 -0.717 0.000 0.994 33 G CA 0.488 45.489 45.100 -0.164 0.000 0.698 33 G HN 0.396 nan 8.290 nan 0.000 0.521 34 F N -1.717 118.233 119.950 -0.000 0.000 2.668 34 F HA 0.641 5.168 4.527 -0.000 0.000 0.309 34 F C -0.272 175.439 175.800 -0.148 0.000 1.117 34 F CA -1.379 56.601 58.000 -0.033 0.000 0.951 34 F CB 1.148 40.159 39.000 0.018 0.000 1.323 34 F HN -0.119 nan 8.300 nan 0.000 0.451 35 I N 3.238 123.771 120.570 -0.061 0.000 2.282 35 I HA 0.217 4.387 4.170 -0.000 0.000 0.290 35 I C -0.220 175.881 176.117 -0.027 0.000 1.090 35 I CA -0.516 60.702 61.300 -0.137 0.000 1.231 35 I CB -0.407 37.432 38.000 -0.268 0.000 1.434 35 I HN 0.346 nan 8.210 nan 0.000 0.487 36 D N 5.070 125.467 120.400 -0.005 0.000 2.466 36 D HA 0.221 4.861 4.640 -0.000 0.000 0.262 36 D C 1.494 177.788 176.300 -0.011 0.000 1.177 36 D CA -0.653 53.349 54.000 0.004 0.000 1.035 36 D CB 1.035 41.840 40.800 0.010 0.000 1.105 36 D HN -0.009 nan 8.370 nan 0.000 0.551 37 I N 0.917 121.484 120.570 -0.005 0.000 2.121 37 I HA -0.359 3.811 4.170 -0.000 0.000 0.243 37 I C 2.000 178.112 176.117 -0.010 0.000 1.047 37 I CA 1.207 62.504 61.300 -0.006 0.000 1.308 37 I CB -1.487 36.511 38.000 -0.004 0.000 1.015 37 I HN 0.386 nan 8.210 nan 0.000 0.410 38 N N 0.880 119.574 118.700 -0.010 0.000 2.013 38 N HA -0.199 4.541 4.740 -0.000 0.000 0.195 38 N C 1.579 177.078 175.510 -0.019 0.000 1.051 38 N CA 1.907 54.950 53.050 -0.012 0.000 0.851 38 N CB -0.910 37.571 38.487 -0.010 0.000 1.044 38 N HN 0.396 nan 8.380 nan 0.000 0.422 39 D N 0.948 121.331 120.400 -0.028 0.000 2.192 39 D HA -0.172 4.467 4.640 -0.000 0.000 0.189 39 D C 2.160 178.431 176.300 -0.048 0.000 1.007 39 D CA 1.267 55.239 54.000 -0.046 0.000 0.859 39 D CB -0.473 40.284 40.800 -0.072 0.000 0.936 39 D HN 0.234 nan 8.370 nan 0.000 0.447 40 L N 0.119 121.314 121.223 -0.046 0.000 2.027 40 L HA -0.080 4.260 4.340 -0.000 0.000 0.206 40 L C 2.197 179.060 176.870 -0.012 0.000 1.074 40 L CA 1.259 56.082 54.840 -0.028 0.000 0.745 40 L CB -0.458 41.591 42.059 -0.017 0.000 0.898 40 L HN -0.115 nan 8.230 nan 0.000 0.433 41 K N 0.226 120.619 120.400 -0.011 0.000 2.211 41 K HA -0.192 4.128 4.320 -0.000 0.000 0.204 41 K C 1.624 178.221 176.600 -0.006 0.000 1.047 41 K CA 1.700 57.984 56.287 -0.006 0.000 0.935 41 K CB -0.036 32.461 32.500 -0.006 0.000 0.728 41 K HN 0.586 nan 8.250 nan 0.000 0.452 42 E N -1.226 118.967 120.200 -0.011 0.000 2.498 42 E HA 0.076 4.426 4.350 -0.000 0.000 0.203 42 E C 1.452 178.046 176.600 -0.010 0.000 1.013 42 E CA -0.116 56.279 56.400 -0.010 0.000 0.927 42 E CB 0.304 29.997 29.700 -0.012 0.000 1.012 42 E HN 0.170 nan 8.360 nan 0.000 0.482 43 M N 0.627 120.220 119.600 -0.012 0.000 2.299 43 M HA 0.030 4.510 4.480 -0.000 0.000 0.238 43 M C 2.643 178.943 176.300 -0.001 0.000 1.174 43 M CA 1.388 56.682 55.300 -0.009 0.000 1.191 43 M CB -0.581 32.011 32.600 -0.014 0.000 1.207 43 M HN 0.282 nan 8.290 nan 0.000 0.462 44 F N 1.224 121.177 119.950 0.004 0.000 2.065 44 F HA -0.407 4.120 4.527 -0.000 0.000 0.286 44 F C 2.571 178.375 175.800 0.007 0.000 1.072 44 F CA 3.073 61.079 58.000 0.010 0.000 1.288 44 F CB -2.560 36.447 39.000 0.013 0.000 0.963 44 F HN 0.513 nan 8.300 nan 0.000 0.496 45 S N 0.581 116.283 115.700 0.003 0.000 2.359 45 S HA -0.269 4.201 4.470 -0.000 0.000 0.222 45 S C 1.991 176.591 174.600 0.001 0.000 1.038 45 S CA 2.180 60.382 58.200 0.002 0.000 1.051 45 S CB -1.760 61.440 63.200 -0.000 0.000 0.944 45 S HN 1.949 nan 8.310 nan 0.000 0.433 46 S N 1.350 117.050 115.700 -0.000 0.000 2.535 46 S HA -0.054 4.416 4.470 -0.000 0.000 0.259 46 S C 1.073 175.674 174.600 0.001 0.000 0.977 46 S CA 1.019 59.218 58.200 -0.001 0.000 0.962 46 S CB -0.737 62.461 63.200 -0.003 0.000 0.742 46 S HN 0.547 nan 8.310 nan 0.000 0.530 47 L N -1.416 119.809 121.223 0.003 0.000 3.785 47 L HA 0.563 4.903 4.340 -0.000 0.000 0.203 47 L C 1.329 178.202 176.870 0.005 0.000 1.234 47 L CA 0.053 54.895 54.840 0.005 0.000 1.539 47 L CB -0.430 41.634 42.059 0.007 0.000 1.841 47 L HN 0.409 nan 8.230 nan 0.000 0.835 48 G N -0.909 107.895 108.800 0.007 0.000 3.176 48 G HA2 0.373 4.332 3.960 -0.000 0.000 0.272 48 G HA3 0.373 4.332 3.960 -0.000 0.000 0.272 48 G C -0.755 174.149 174.900 0.007 0.000 1.349 48 G CA -0.784 44.320 45.100 0.007 0.000 0.953 48 G HN 0.293 nan 8.290 nan 0.000 0.559 49 R N 0.482 120.986 120.500 0.007 0.000 4.712 49 R HA -0.078 4.262 4.340 -0.000 0.000 0.137 49 R C -0.069 176.235 176.300 0.007 0.000 0.264 49 R CA 0.656 56.759 56.100 0.006 0.000 0.887 49 R CB -1.592 28.712 30.300 0.007 0.000 1.016 49 R HN 0.230 nan 8.270 nan 0.000 0.307 50 T N 7.405 121.962 114.554 0.006 0.000 2.800 50 T HA 0.020 4.370 4.350 -0.000 0.000 0.283 50 T C -1.723 172.981 174.700 0.007 0.000 0.999 50 T CA -0.454 61.650 62.100 0.007 0.000 1.176 50 T CB 0.359 69.230 68.868 0.004 0.000 0.973 50 T HN 0.575 nan 8.240 nan 0.000 0.519 51 P HA -0.043 nan 4.420 nan 0.000 0.275 51 P C -0.407 176.896 177.300 0.006 0.000 1.255 51 P CA -0.076 63.029 63.100 0.008 0.000 0.843 51 P CB 0.610 32.316 31.700 0.011 0.000 0.948 52 D N -1.040 119.364 120.400 0.006 0.000 2.163 52 D HA 0.110 4.750 4.640 -0.000 0.000 0.248 52 D C 0.832 177.135 176.300 0.003 0.000 1.035 52 D CA -0.269 53.733 54.000 0.004 0.000 0.872 52 D CB 0.507 41.309 40.800 0.004 0.000 1.183 52 D HN 0.212 nan 8.370 nan 0.000 0.445 53 D N 1.391 121.792 120.400 0.002 0.000 2.569 53 D HA -0.299 4.341 4.640 -0.000 0.000 0.191 53 D C 1.654 177.955 176.300 0.002 0.000 1.042 53 D CA 1.813 55.814 54.000 0.002 0.000 0.873 53 D CB 0.188 40.988 40.800 0.001 0.000 0.946 53 D HN 0.327 nan 8.370 nan 0.000 0.467 54 K N 0.499 120.899 120.400 0.002 0.000 2.077 54 K HA -0.225 4.095 4.320 -0.000 0.000 0.213 54 K C 2.161 178.763 176.600 0.002 0.000 1.051 54 K CA 1.497 57.785 56.287 0.001 0.000 0.929 54 K CB -0.530 31.971 32.500 0.001 0.000 0.715 54 K HN 0.443 nan 8.250 nan 0.000 0.451 55 E N 0.627 120.830 120.200 0.004 0.000 2.031 55 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 55 E C 2.306 178.910 176.600 0.006 0.000 0.994 55 E CA 0.871 57.274 56.400 0.006 0.000 0.800 55 E CB -0.172 29.534 29.700 0.008 0.000 0.752 55 E HN 0.134 nan 8.360 nan 0.000 0.447 56 L N 0.732 121.958 121.223 0.006 0.000 1.990 56 L HA -0.252 4.088 4.340 -0.000 0.000 0.213 56 L C 2.592 179.464 176.870 0.004 0.000 1.072 56 L CA 1.622 56.465 54.840 0.006 0.000 0.755 56 L CB -0.701 41.361 42.059 0.004 0.000 0.889 56 L HN 0.250 nan 8.230 nan 0.000 0.432 57 T N -0.410 114.145 114.554 0.002 0.000 2.668 57 T HA -0.181 4.169 4.350 -0.000 0.000 0.262 57 T C 2.016 176.716 174.700 -0.001 0.000 1.045 57 T CA 1.178 63.279 62.100 0.000 0.000 1.152 57 T CB -0.554 68.313 68.868 -0.001 0.000 0.864 57 T HN 0.438 nan 8.240 nan 0.000 0.419 58 A N 1.777 124.597 122.820 -0.001 0.000 1.923 58 A HA -0.322 3.998 4.320 -0.000 0.000 0.222 58 A C 2.313 179.894 177.584 -0.005 0.000 1.258 58 A CA 2.648 54.684 52.037 -0.003 0.000 0.670 58 A CB -1.038 17.961 19.000 -0.001 0.000 0.834 58 A HN 0.546 nan 8.150 nan 0.000 0.470 59 M N -0.745 118.854 119.600 -0.001 0.000 2.139 59 M HA -0.129 4.351 4.480 -0.000 0.000 0.260 59 M C 2.121 178.417 176.300 -0.007 0.000 1.078 59 M CA 2.202 57.499 55.300 -0.004 0.000 1.106 59 M CB -0.360 32.244 32.600 0.008 0.000 1.275 59 M HN 0.431 nan 8.290 nan 0.000 0.425 60 L N 0.138 121.362 121.223 0.001 0.000 2.081 60 L HA -0.280 4.060 4.340 -0.000 0.000 0.212 60 L C 2.408 179.280 176.870 0.003 0.000 1.080 60 L CA 1.485 56.328 54.840 0.005 0.000 0.754 60 L CB -0.929 41.134 42.059 0.006 0.000 0.893 60 L HN 0.366 nan 8.230 nan 0.000 0.433 61 K N 0.058 120.457 120.400 -0.001 0.000 2.209 61 K HA -0.196 4.124 4.320 -0.000 0.000 0.204 61 K C 1.809 178.405 176.600 -0.007 0.000 1.048 61 K CA 0.965 57.251 56.287 -0.003 0.000 0.940 61 K CB -0.186 32.312 32.500 -0.004 0.000 0.729 61 K HN 0.383 nan 8.250 nan 0.000 0.451 62 E N 0.485 120.677 120.200 -0.014 0.000 2.394 62 E HA -0.149 4.201 4.350 -0.000 0.000 0.202 62 E C -0.108 176.481 176.600 -0.019 0.000 1.029 62 E CA 0.305 56.690 56.400 -0.024 0.000 0.855 62 E CB 0.049 29.721 29.700 -0.046 0.000 0.770 62 E HN 0.226 nan 8.360 nan 0.000 0.527 63 A N 0.671 123.488 122.820 -0.004 0.000 2.258 63 A HA 0.334 4.654 4.320 -0.000 0.000 0.316 63 A C -1.938 175.653 177.584 0.012 0.000 1.279 63 A CA -1.438 50.606 52.037 0.011 0.000 0.876 63 A CB 0.807 19.828 19.000 0.034 0.000 1.170 63 A HN -0.128 nan 8.150 nan 0.000 0.520 64 P HA -0.123 nan 4.420 nan 0.000 0.217 64 P C 0.947 178.253 177.300 0.010 0.000 1.162 64 P CA 2.127 65.231 63.100 0.007 0.000 0.901 64 P CB 0.290 31.994 31.700 0.006 0.000 0.793 65 G N -2.881 105.931 108.800 0.020 0.000 2.949 65 G HA2 0.520 4.480 3.960 -0.000 0.000 0.285 65 G HA3 0.520 4.480 3.960 -0.000 0.000 0.285 65 G C -2.959 171.967 174.900 0.044 0.000 1.395 65 G CA -1.338 43.774 45.100 0.020 0.000 0.901 65 G HN -0.211 nan 8.290 nan 0.000 0.519 66 P HA 0.030 nan 4.420 nan 0.000 0.265 66 P C -0.197 177.219 177.300 0.194 0.000 1.167 66 P CA 0.238 63.382 63.100 0.073 0.000 0.760 66 P CB 0.398 32.077 31.700 -0.036 0.000 0.783 67 L N 3.857 125.242 121.223 0.271 0.000 2.536 67 L HA 0.061 4.401 4.340 -0.000 0.000 0.282 67 L C 0.987 178.177 176.870 0.534 0.000 1.174 67 L CA 0.287 55.324 54.840 0.328 0.000 0.989 67 L CB -1.049 41.119 42.059 0.181 0.000 1.311 67 L HN 0.403 nan 8.230 nan 0.000 0.455 68 N N 1.347 120.326 118.700 0.465 0.000 2.420 68 N HA 0.058 4.797 4.740 -0.000 0.000 0.249 68 N C 1.177 176.852 175.510 0.275 0.000 1.033 68 N CA -0.730 52.577 53.050 0.429 0.000 0.944 68 N CB 0.660 39.380 38.487 0.388 0.000 1.113 68 N HN 0.328 nan 8.380 nan 0.000 0.502 69 F N 3.619 123.584 119.950 0.026 0.000 2.083 69 F HA -0.436 4.091 4.527 -0.000 0.000 0.280 69 F C 1.816 177.587 175.800 -0.049 0.000 1.078 69 F CA 2.580 60.281 58.000 -0.499 0.000 1.335 69 F CB -1.352 36.849 39.000 -1.333 0.000 0.935 69 F HN 0.573 nan 8.300 nan 0.000 0.498 70 T N 0.437 114.677 114.554 -0.523 0.000 2.792 70 T HA -0.329 4.021 4.350 -0.000 0.000 0.268 70 T C 1.762 176.313 174.700 -0.250 0.000 1.059 70 T CA 2.014 63.798 62.100 -0.528 0.000 1.136 70 T CB -0.436 68.300 68.868 -0.220 0.000 0.846 70 T HN 0.481 nan 8.240 nan 0.000 0.489 71 M N -0.336 119.242 119.600 -0.037 0.000 2.394 71 M HA 0.207 4.687 4.480 -0.000 0.000 0.266 71 M C 1.587 177.971 176.300 0.141 0.000 1.098 71 M CA 0.883 56.217 55.300 0.056 0.000 1.149 71 M CB -0.266 32.407 32.600 0.122 0.000 1.369 71 M HN 0.158 nan 8.290 nan 0.000 0.450 72 F N 0.667 120.669 119.950 0.086 0.000 2.026 72 F HA -0.210 4.316 4.527 -0.000 0.000 0.296 72 F C 1.866 177.731 175.800 0.108 0.000 1.133 72 F CA 1.814 59.928 58.000 0.190 0.000 1.188 72 F CB -0.902 38.499 39.000 0.668 0.000 0.968 72 F HN 0.055 nan 8.300 nan 0.000 0.476 73 L N -0.165 121.135 121.223 0.129 0.000 1.978 73 L HA -0.339 4.001 4.340 -0.000 0.000 0.218 73 L C 2.805 179.643 176.870 -0.053 0.000 1.075 73 L CA 2.390 57.207 54.840 -0.037 0.000 0.767 73 L CB -1.284 40.563 42.059 -0.353 0.000 0.890 73 L HN 0.417 nan 8.230 nan 0.000 0.434 74 S N -0.018 115.623 115.700 -0.098 0.000 2.383 74 S HA -0.186 4.284 4.470 -0.000 0.000 0.229 74 S C 1.850 176.420 174.600 -0.049 0.000 1.030 74 S CA 1.345 59.504 58.200 -0.069 0.000 1.002 74 S CB -0.371 62.786 63.200 -0.071 0.000 0.829 74 S HN 0.413 nan 8.310 nan 0.000 0.467 75 I N -0.711 119.816 120.570 -0.072 0.000 2.333 75 I HA -0.016 4.154 4.170 -0.000 0.000 0.246 75 I C 2.311 178.365 176.117 -0.105 0.000 1.106 75 I CA 1.202 62.432 61.300 -0.118 0.000 1.411 75 I CB -0.748 37.131 38.000 -0.202 0.000 1.082 75 I HN 0.278 nan 8.210 nan 0.000 0.420 76 F N 1.029 120.883 119.950 -0.159 0.000 2.113 76 F HA -0.190 4.337 4.527 -0.000 0.000 0.297 76 F C 2.958 178.686 175.800 -0.119 0.000 1.103 76 F CA 1.141 59.028 58.000 -0.190 0.000 1.248 76 F CB -0.085 38.709 39.000 -0.344 0.000 0.999 76 F HN -0.043 nan 8.300 nan 0.000 0.475 77 S N -0.483 115.277 115.700 0.100 0.000 2.423 77 S HA -0.200 4.270 4.470 -0.000 0.000 0.231 77 S C 1.571 176.185 174.600 0.023 0.000 1.014 77 S CA 1.141 59.364 58.200 0.038 0.000 0.965 77 S CB -0.355 62.852 63.200 0.012 0.000 0.785 77 S HN 0.280 nan 8.310 nan 0.000 0.495 78 D N 0.919 121.328 120.400 0.014 0.000 2.178 78 D HA -0.030 4.610 4.640 -0.000 0.000 0.202 78 D C 2.116 178.422 176.300 0.009 0.000 0.974 78 D CA 0.870 54.870 54.000 0.001 0.000 0.841 78 D CB 0.068 40.858 40.800 -0.015 0.000 0.953 78 D HN 0.154 nan 8.370 nan 0.000 0.478 79 K N 0.011 120.430 120.400 0.031 0.000 1.995 79 K HA 0.034 4.354 4.320 -0.000 0.000 0.207 79 K C 2.395 179.012 176.600 0.028 0.000 1.041 79 K CA 0.285 56.594 56.287 0.036 0.000 0.942 79 K CB -0.656 31.892 32.500 0.079 0.000 0.731 79 K HN 0.201 nan 8.250 nan 0.000 0.439 80 L N 2.035 123.278 121.223 0.033 0.000 2.012 80 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 80 L C 1.041 177.914 176.870 0.004 0.000 1.073 80 L CA 0.906 55.751 54.840 0.009 0.000 0.748 80 L CB -0.741 41.314 42.059 -0.006 0.000 0.891 80 L HN 0.162 nan 8.230 nan 0.000 0.431 81 S N 0.771 116.475 115.700 0.006 0.000 3.350 81 S HA 0.074 4.544 4.470 -0.000 0.000 0.391 81 S C 0.879 175.479 174.600 0.000 0.000 0.887 81 S CA 0.389 58.590 58.200 0.001 0.000 2.009 81 S CB -0.663 62.537 63.200 0.001 0.000 1.135 81 S HN 0.638 nan 8.310 nan 0.000 0.653 82 G N 0.902 109.702 108.800 -0.001 0.000 3.288 82 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.219 82 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.219 82 G C 0.108 175.007 174.900 -0.002 0.000 0.944 82 G CA -0.046 45.053 45.100 -0.001 0.000 0.854 82 G HN 0.993 nan 8.290 nan 0.000 0.632 83 T N 0.245 114.797 114.554 -0.004 0.000 2.770 83 T HA 0.593 4.943 4.350 -0.000 0.000 0.281 83 T C -0.693 174.004 174.700 -0.005 0.000 0.981 83 T CA 0.209 62.305 62.100 -0.005 0.000 0.955 83 T CB 1.347 70.209 68.868 -0.009 0.000 1.060 83 T HN 0.074 nan 8.240 nan 0.000 0.531 84 D N -0.098 120.299 120.400 -0.005 0.000 2.592 84 D HA 0.400 5.040 4.640 -0.000 0.000 0.263 84 D C -0.327 175.974 176.300 0.001 0.000 1.132 84 D CA -0.386 53.612 54.000 -0.003 0.000 0.996 84 D CB 1.904 42.701 40.800 -0.006 0.000 1.442 84 D HN 0.685 nan 8.370 nan 0.000 0.486 85 S N -0.885 114.819 115.700 0.006 0.000 2.640 85 S HA 0.142 4.612 4.470 -0.000 0.000 0.262 85 S C 1.072 175.686 174.600 0.023 0.000 1.232 85 S CA -0.265 57.942 58.200 0.011 0.000 0.988 85 S CB 1.725 64.933 63.200 0.013 0.000 1.034 85 S HN 0.559 nan 8.310 nan 0.000 0.569 86 E N 0.375 120.592 120.200 0.028 0.000 2.028 86 E HA -0.127 4.223 4.350 -0.000 0.000 0.190 86 E C 1.775 178.416 176.600 0.068 0.000 0.984 86 E CA 1.074 57.502 56.400 0.047 0.000 0.800 86 E CB -0.266 29.456 29.700 0.037 0.000 0.758 86 E HN 0.780 nan 8.360 nan 0.000 0.448 87 E N -0.119 120.115 120.200 0.056 0.000 2.209 87 E HA -0.154 4.196 4.350 -0.000 0.000 0.196 87 E C 1.839 178.480 176.600 0.069 0.000 0.993 87 E CA 1.588 58.027 56.400 0.065 0.000 0.819 87 E CB -0.107 29.621 29.700 0.047 0.000 0.745 87 E HN 0.206 nan 8.360 nan 0.000 0.477 88 T N 0.423 115.007 114.554 0.050 0.000 2.623 88 T HA -0.030 4.320 4.350 -0.000 0.000 0.254 88 T C 1.904 176.626 174.700 0.038 0.000 1.075 88 T CA 0.856 62.978 62.100 0.037 0.000 1.177 88 T CB -0.368 68.510 68.868 0.017 0.000 0.869 88 T HN 0.067 nan 8.240 nan 0.000 0.403 89 I N 2.075 122.660 120.570 0.025 0.000 2.290 89 I HA -0.294 3.876 4.170 -0.000 0.000 0.253 89 I C 2.684 178.841 176.117 0.068 0.000 1.112 89 I CA 1.566 62.860 61.300 -0.011 0.000 1.377 89 I CB -0.456 37.554 38.000 0.017 0.000 1.060 89 I HN 0.351 nan 8.210 nan 0.000 0.428 90 R N 0.501 121.123 120.500 0.203 0.000 2.275 90 R HA -0.026 4.314 4.340 -0.000 0.000 0.199 90 R C 1.389 177.881 176.300 0.320 0.000 0.989 90 R CA 1.075 57.410 56.100 0.392 0.000 1.016 90 R CB -0.682 29.828 30.300 0.349 0.000 0.918 90 R HN 0.480 nan 8.270 nan 0.000 0.473 91 N N 0.855 119.657 118.700 0.170 0.000 2.333 91 N HA 0.009 4.749 4.740 -0.000 0.000 0.178 91 N C 1.765 177.329 175.510 0.090 0.000 1.018 91 N CA 0.639 53.765 53.050 0.127 0.000 0.882 91 N CB 0.068 38.603 38.487 0.080 0.000 0.984 91 N HN 0.305 nan 8.380 nan 0.000 0.434 92 A N 1.098 123.941 122.820 0.039 0.000 1.877 92 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 92 A C 1.702 179.338 177.584 0.086 0.000 1.186 92 A CA 1.212 53.255 52.037 0.009 0.000 0.620 92 A CB -0.845 18.075 19.000 -0.134 0.000 0.822 92 A HN 0.182 nan 8.150 nan 0.000 0.443 93 F N 0.496 120.430 119.950 -0.026 0.000 2.161 93 F HA -0.044 4.483 4.527 -0.000 0.000 0.300 93 F C 2.556 178.128 175.800 -0.380 0.000 1.089 93 F CA 0.833 58.663 58.000 -0.283 0.000 1.282 93 F CB -1.043 37.664 39.000 -0.488 0.000 1.010 93 F HN 0.269 nan 8.300 nan 0.000 0.485 94 G N -1.172 107.595 108.800 -0.055 0.000 2.708 94 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.210 94 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.210 94 G C 1.460 176.399 174.900 0.066 0.000 1.141 94 G CA 0.121 45.228 45.100 0.013 0.000 0.788 94 G HN 0.294 nan 8.290 nan 0.000 0.531 95 M N -0.530 119.124 119.600 0.091 0.000 2.495 95 M HA 0.314 4.794 4.480 -0.000 0.000 0.237 95 M C 0.448 176.565 176.300 -0.305 0.000 1.131 95 M CA 0.369 55.607 55.300 -0.103 0.000 1.032 95 M CB 0.407 32.886 32.600 -0.200 0.000 1.513 95 M HN 0.223 nan 8.290 nan 0.000 0.488 96 F N -1.181 118.767 119.950 -0.003 0.000 2.683 96 F HA 0.214 4.741 4.527 -0.000 0.000 0.306 96 F C 0.131 176.010 175.800 0.131 0.000 1.102 96 F CA -0.622 57.425 58.000 0.078 0.000 1.244 96 F CB 0.365 39.367 39.000 0.003 0.000 1.029 96 F HN -0.073 nan 8.300 nan 0.000 0.545 97 D N 0.312 120.835 120.400 0.204 0.000 2.468 97 D HA 0.129 4.769 4.640 -0.000 0.000 0.272 97 D C 0.857 177.234 176.300 0.129 0.000 1.221 97 D CA -0.042 54.073 54.000 0.192 0.000 0.860 97 D CB 0.411 41.355 40.800 0.241 0.000 1.190 97 D HN 0.329 nan 8.370 nan 0.000 0.509 98 E N 0.987 121.242 120.200 0.091 0.000 2.209 98 E HA -0.187 4.163 4.350 -0.000 0.000 0.196 98 E C 1.499 178.133 176.600 0.057 0.000 0.993 98 E CA 0.512 56.942 56.400 0.049 0.000 0.819 98 E CB 0.192 29.908 29.700 0.026 0.000 0.745 98 E HN 0.340 nan 8.360 nan 0.000 0.477 99 L N 1.079 122.347 121.223 0.075 0.000 2.446 99 L HA 0.029 4.369 4.340 -0.000 0.000 0.219 99 L C -0.165 176.752 176.870 0.078 0.000 1.116 99 L CA 1.089 55.969 54.840 0.066 0.000 0.844 99 L CB 0.155 42.250 42.059 0.060 0.000 0.970 99 L HN 0.005 nan 8.230 nan 0.000 0.457 100 D N -1.002 119.464 120.400 0.110 0.000 3.051 100 D HA -0.170 4.470 4.640 -0.000 0.000 0.218 100 D C 1.128 177.497 176.300 0.115 0.000 1.129 100 D CA 1.021 55.095 54.000 0.124 0.000 0.868 100 D CB -1.282 39.569 40.800 0.085 0.000 1.100 100 D HN 0.499 nan 8.370 nan 0.000 0.429 101 T N -2.092 112.538 114.554 0.127 0.000 3.072 101 T HA -0.090 4.259 4.350 -0.000 0.000 0.266 101 T C 1.241 175.983 174.700 0.070 0.000 1.127 101 T CA 0.760 62.916 62.100 0.092 0.000 1.107 101 T CB 0.327 69.250 68.868 0.092 0.000 0.910 101 T HN 0.141 nan 8.240 nan 0.000 0.513 102 K N -0.082 120.389 120.400 0.118 0.000 3.467 102 K HA -0.114 4.206 4.320 -0.000 0.000 0.309 102 K C -0.351 176.068 176.600 -0.302 0.000 1.350 102 K CA 1.053 57.261 56.287 -0.132 0.000 0.934 102 K CB -1.731 30.674 32.500 -0.158 0.000 1.312 102 K HN 0.567 nan 8.250 nan 0.000 0.461 103 K N -0.052 120.411 120.400 0.105 0.000 2.551 103 K HA 0.557 4.877 4.320 -0.000 0.000 0.269 103 K C -0.323 176.469 176.600 0.321 0.000 0.949 103 K CA -0.863 55.504 56.287 0.133 0.000 0.849 103 K CB 2.182 34.694 32.500 0.019 0.000 1.411 103 K HN -0.110 nan 8.250 nan 0.000 0.432 104 L N 1.149 122.570 121.223 0.330 0.000 2.303 104 L HA 0.429 4.769 4.340 -0.000 0.000 0.266 104 L C -0.164 176.851 176.870 0.242 0.000 1.011 104 L CA -1.246 53.770 54.840 0.294 0.000 0.818 104 L CB 1.548 43.746 42.059 0.232 0.000 1.326 104 L HN 0.500 nan 8.230 nan 0.000 0.435 105 N N 1.223 120.067 118.700 0.239 0.000 2.488 105 N HA 0.056 4.796 4.740 -0.000 0.000 0.274 105 N C 0.931 176.511 175.510 0.117 0.000 1.111 105 N CA -0.224 52.925 53.050 0.165 0.000 0.974 105 N CB 1.960 40.533 38.487 0.144 0.000 1.089 105 N HN 0.538 nan 8.380 nan 0.000 0.465 106 I N 2.702 123.309 120.570 0.062 0.000 2.113 106 I HA -0.307 3.863 4.170 -0.000 0.000 0.242 106 I C 1.880 177.913 176.117 -0.142 0.000 1.064 106 I CA 1.847 63.117 61.300 -0.050 0.000 1.320 106 I CB -0.069 37.897 38.000 -0.055 0.000 1.028 106 I HN 0.487 nan 8.210 nan 0.000 0.406 107 E N -0.591 119.565 120.200 -0.073 0.000 2.153 107 E HA -0.257 4.092 4.350 -0.000 0.000 0.194 107 E C 2.127 178.727 176.600 0.001 0.000 0.988 107 E CA 1.182 57.537 56.400 -0.075 0.000 0.811 107 E CB -0.734 28.944 29.700 -0.037 0.000 0.746 107 E HN 0.643 nan 8.360 nan 0.000 0.466 108 Y N 1.333 121.573 120.300 -0.100 0.000 2.114 108 Y HA -0.179 4.371 4.550 -0.000 0.000 0.284 108 Y C 2.258 178.081 175.900 -0.128 0.000 1.143 108 Y CA 1.074 59.127 58.100 -0.078 0.000 1.135 108 Y CB -0.637 37.808 38.460 -0.026 0.000 0.980 108 Y HN 0.031 nan 8.280 nan 0.000 0.499 109 I N 0.649 121.049 120.570 -0.283 0.000 2.493 109 I HA -0.179 3.990 4.170 -0.000 0.000 0.254 109 I C 1.986 177.908 176.117 -0.326 0.000 1.160 109 I CA 1.453 62.479 61.300 -0.456 0.000 1.445 109 I CB -0.476 37.209 38.000 -0.525 0.000 1.086 109 I HN 0.100 nan 8.210 nan 0.000 0.433 110 K N -0.134 120.091 120.400 -0.291 0.000 2.366 110 K HA -0.123 4.197 4.320 -0.000 0.000 0.198 110 K C 1.647 178.137 176.600 -0.184 0.000 1.044 110 K CA 1.162 57.270 56.287 -0.298 0.000 0.973 110 K CB -0.147 32.072 32.500 -0.467 0.000 0.767 110 K HN 0.493 nan 8.250 nan 0.000 0.475 111 D N 0.779 121.094 120.400 -0.142 0.000 2.323 111 D HA -0.016 4.624 4.640 -0.000 0.000 0.218 111 D C 1.887 178.125 176.300 -0.103 0.000 0.973 111 D CA 0.286 54.240 54.000 -0.078 0.000 0.890 111 D CB 0.353 41.154 40.800 0.000 0.000 1.011 111 D HN 0.082 nan 8.370 nan 0.000 0.499 112 L N 0.658 121.771 121.223 -0.184 0.000 2.046 112 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 112 L C 2.676 179.386 176.870 -0.265 0.000 1.077 112 L CA 0.771 55.465 54.840 -0.244 0.000 0.747 112 L CB -0.201 41.564 42.059 -0.490 0.000 0.896 112 L HN 0.109 nan 8.230 nan 0.000 0.432 113 L N -0.884 120.140 121.223 -0.332 0.000 2.131 113 L HA -0.153 4.187 4.340 -0.000 0.000 0.206 113 L C 2.446 179.111 176.870 -0.341 0.000 1.087 113 L CA 1.032 55.577 54.840 -0.491 0.000 0.767 113 L CB -0.244 41.433 42.059 -0.637 0.000 0.917 113 L HN 0.267 nan 8.230 nan 0.000 0.441 114 E N -0.202 119.904 120.200 -0.157 0.000 2.250 114 E HA -0.071 4.278 4.350 -0.000 0.000 0.192 114 E C 1.034 177.636 176.600 0.003 0.000 0.986 114 E CA 0.505 56.892 56.400 -0.022 0.000 0.849 114 E CB 0.446 30.146 29.700 -0.000 0.000 0.797 114 E HN 0.436 nan 8.360 nan 0.000 0.482 115 N N -0.484 118.203 118.700 -0.021 0.000 2.159 115 N HA 0.187 4.927 4.740 -0.000 0.000 0.217 115 N C -0.441 175.072 175.510 0.005 0.000 1.223 115 N CA 0.195 53.247 53.050 0.002 0.000 0.896 115 N CB 1.108 39.597 38.487 0.003 0.000 1.064 115 N HN 0.112 nan 8.380 nan 0.000 0.518 116 M N -1.112 118.482 119.600 -0.010 0.000 2.631 116 M HA 0.519 4.999 4.480 -0.000 0.000 0.288 116 M C 0.821 177.121 176.300 -0.000 0.000 1.260 116 M CA -0.614 54.688 55.300 0.003 0.000 0.842 116 M CB 2.469 35.073 32.600 0.008 0.000 1.743 116 M HN 0.060 nan 8.290 nan 0.000 0.461 117 G N 0.686 109.496 108.800 0.017 0.000 2.550 117 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.277 117 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.277 117 G C -0.700 174.226 174.900 0.043 0.000 1.190 117 G CA -0.042 45.072 45.100 0.024 0.000 0.971 117 G HN 0.794 nan 8.290 nan 0.000 0.559 118 D N 2.853 123.294 120.400 0.068 0.000 2.524 118 D HA 0.310 4.950 4.640 -0.000 0.000 0.222 118 D C 0.271 176.672 176.300 0.168 0.000 1.142 118 D CA -0.202 53.856 54.000 0.097 0.000 0.973 118 D CB -0.431 40.425 40.800 0.093 0.000 1.025 118 D HN 0.389 nan 8.370 nan 0.000 0.519 119 N N 1.245 120.023 118.700 0.130 0.000 2.036 119 N HA -0.184 4.556 4.740 -0.000 0.000 0.288 119 N C -0.060 175.625 175.510 0.290 0.000 1.293 119 N CA 0.659 53.806 53.050 0.163 0.000 0.808 119 N CB 0.133 38.676 38.487 0.094 0.000 1.040 119 N HN 0.220 nan 8.380 nan 0.000 0.489 120 F N 1.216 121.170 119.950 0.007 0.000 2.403 120 F HA 0.270 4.797 4.527 -0.000 0.000 0.320 120 F C 1.154 176.965 175.800 0.018 0.000 1.176 120 F CA -1.123 56.886 58.000 0.016 0.000 1.206 120 F CB 0.454 39.471 39.000 0.028 0.000 1.235 120 F HN 0.552 nan 8.300 nan 0.000 0.565 121 N N -0.028 118.759 118.700 0.144 0.000 2.471 121 N HA 0.290 5.030 4.740 -0.000 0.000 0.288 121 N C 0.114 175.681 175.510 0.095 0.000 1.220 121 N CA -0.779 52.324 53.050 0.089 0.000 0.893 121 N CB 0.779 39.286 38.487 0.033 0.000 1.256 121 N HN 0.133 nan 8.380 nan 0.000 0.534 122 K N -0.254 120.188 120.400 0.070 0.000 2.366 122 K HA -0.164 4.155 4.320 -0.000 0.000 0.202 122 K C 0.069 176.711 176.600 0.069 0.000 1.045 122 K CA 1.233 57.561 56.287 0.068 0.000 0.934 122 K CB -0.358 32.169 32.500 0.044 0.000 0.746 122 K HN 0.612 nan 8.250 nan 0.000 0.470 123 D N 0.707 121.136 120.400 0.049 0.000 2.214 123 D HA -0.055 4.585 4.640 -0.000 0.000 0.217 123 D C 1.757 178.080 176.300 0.038 0.000 0.973 123 D CA 0.662 54.681 54.000 0.033 0.000 0.880 123 D CB -0.040 40.761 40.800 0.003 0.000 1.031 123 D HN 0.275 nan 8.370 nan 0.000 0.468 124 E N 0.258 120.453 120.200 -0.008 0.000 2.209 124 E HA -0.161 4.189 4.350 -0.000 0.000 0.196 124 E C 2.040 178.738 176.600 0.164 0.000 0.993 124 E CA 0.760 57.116 56.400 -0.073 0.000 0.819 124 E CB 0.045 29.483 29.700 -0.436 0.000 0.745 124 E HN 0.175 nan 8.360 nan 0.000 0.477 125 M N 0.026 119.780 119.600 0.257 0.000 2.064 125 M HA -0.112 4.368 4.480 -0.000 0.000 0.260 125 M C 2.329 178.813 176.300 0.306 0.000 1.073 125 M CA 1.461 56.974 55.300 0.356 0.000 1.124 125 M CB -0.914 31.846 32.600 0.265 0.000 1.326 125 M HN 0.025 nan 8.290 nan 0.000 0.410 126 R N 0.005 120.621 120.500 0.193 0.000 2.083 126 R HA -0.144 4.196 4.340 -0.000 0.000 0.237 126 R C 2.206 178.599 176.300 0.156 0.000 1.137 126 R CA 1.633 57.830 56.100 0.162 0.000 0.951 126 R CB -0.100 30.261 30.300 0.100 0.000 0.851 126 R HN 0.311 nan 8.270 nan 0.000 0.434 127 M N -0.426 119.246 119.600 0.119 0.000 2.117 127 M HA -0.147 4.332 4.480 -0.000 0.000 0.262 127 M C 2.078 178.441 176.300 0.105 0.000 1.065 127 M CA 2.069 57.422 55.300 0.089 0.000 1.114 127 M CB -0.319 32.310 32.600 0.047 0.000 1.361 127 M HN 0.243 nan 8.290 nan 0.000 0.408 128 T N 0.019 114.646 114.554 0.122 0.000 2.777 128 T HA -0.096 4.254 4.350 -0.000 0.000 0.266 128 T C 1.215 175.862 174.700 -0.088 0.000 1.040 128 T CA 1.234 63.359 62.100 0.042 0.000 1.141 128 T CB -0.277 68.567 68.868 -0.040 0.000 0.868 128 T HN 0.229 nan 8.240 nan 0.000 0.444 129 F N 1.081 121.126 119.950 0.158 0.000 2.727 129 F HA 0.363 4.890 4.527 -0.000 0.000 0.302 129 F C 1.969 177.842 175.800 0.121 0.000 1.097 129 F CA -0.441 57.633 58.000 0.124 0.000 1.330 129 F CB -0.099 38.922 39.000 0.034 0.000 1.084 129 F HN 0.025 nan 8.300 nan 0.000 0.578 130 K N 1.029 121.564 120.400 0.225 0.000 2.057 130 K HA -0.226 4.094 4.320 -0.000 0.000 0.207 130 K C 1.439 178.128 176.600 0.149 0.000 1.049 130 K CA 1.884 58.268 56.287 0.162 0.000 0.931 130 K CB -0.002 32.567 32.500 0.114 0.000 0.714 130 K HN 0.117 nan 8.250 nan 0.000 0.440 131 E N 0.014 120.305 120.200 0.152 0.000 2.569 131 E HA 0.258 4.608 4.350 -0.000 0.000 0.205 131 E C -1.166 175.551 176.600 0.194 0.000 1.006 131 E CA -0.212 56.270 56.400 0.135 0.000 0.985 131 E CB 0.742 30.494 29.700 0.087 0.000 1.060 131 E HN 0.418 nan 8.360 nan 0.000 0.460 132 A N 1.708 124.691 122.820 0.273 0.000 2.488 132 A HA 0.366 4.686 4.320 -0.000 0.000 0.249 132 A C -2.202 175.540 177.584 0.262 0.000 1.083 132 A CA -1.099 51.162 52.037 0.374 0.000 0.768 132 A CB -0.077 19.209 19.000 0.476 0.000 1.017 132 A HN 0.131 nan 8.150 nan 0.000 0.496 133 P HA 0.352 nan 4.420 nan 0.000 0.277 133 P C -1.067 176.258 177.300 0.042 0.000 1.354 133 P CA 0.057 63.191 63.100 0.057 0.000 0.891 133 P CB 0.724 32.407 31.700 -0.029 0.000 1.058 134 V N 3.777 123.749 119.914 0.098 0.000 2.398 134 V HA 0.266 4.386 4.120 -0.000 0.000 0.282 134 V C 0.189 176.319 176.094 0.061 0.000 1.014 134 V CA -0.492 61.874 62.300 0.110 0.000 0.838 134 V CB 1.539 33.471 31.823 0.182 0.000 1.018 134 V HN 0.412 nan 8.190 nan 0.000 0.432 135 E N 2.681 122.900 120.200 0.031 0.000 2.191 135 E HA 0.522 4.872 4.350 -0.000 0.000 0.274 135 E C 1.081 177.694 176.600 0.022 0.000 0.948 135 E CA 0.057 56.468 56.400 0.019 0.000 0.802 135 E CB 1.761 31.462 29.700 0.001 0.000 1.137 135 E HN 0.934 nan 8.360 nan 0.000 0.397 136 G N 2.490 111.301 108.800 0.018 0.000 2.439 136 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.305 136 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.305 136 G C 0.896 175.809 174.900 0.022 0.000 0.966 136 G CA 0.990 46.100 45.100 0.017 0.000 0.890 136 G HN 1.128 nan 8.290 nan 0.000 0.513 137 G N -1.787 107.030 108.800 0.029 0.000 2.199 137 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.254 137 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.254 137 G C 0.381 175.315 174.900 0.058 0.000 0.982 137 G CA 0.802 45.921 45.100 0.032 0.000 0.632 137 G HN 0.892 nan 8.290 nan 0.000 0.529 138 K N 0.263 120.702 120.400 0.065 0.000 2.263 138 K HA 0.465 4.785 4.320 -0.000 0.000 0.272 138 K C -0.898 175.771 176.600 0.115 0.000 1.033 138 K CA -0.838 55.501 56.287 0.086 0.000 0.884 138 K CB 1.485 34.013 32.500 0.046 0.000 1.107 138 K HN 0.198 nan 8.250 nan 0.000 0.460 139 F N 3.896 123.840 119.950 -0.010 0.000 2.413 139 F HA 0.063 4.590 4.527 -0.000 0.000 0.359 139 F C 0.453 176.210 175.800 -0.072 0.000 1.122 139 F CA -0.941 57.033 58.000 -0.044 0.000 1.160 139 F CB 0.461 39.420 39.000 -0.069 0.000 1.146 139 F HN 0.417 nan 8.300 nan 0.000 0.514 140 D N 6.412 126.478 120.400 -0.557 0.000 2.367 140 D HA -0.083 4.557 4.640 -0.000 0.000 0.255 140 D C 0.868 176.646 176.300 -0.870 0.000 1.300 140 D CA -0.032 53.634 54.000 -0.558 0.000 0.959 140 D CB 0.080 40.662 40.800 -0.364 0.000 1.064 140 D HN 0.687 nan 8.370 nan 0.000 0.509 141 Y N 2.039 121.878 120.300 -0.767 0.000 2.352 141 Y HA -0.084 4.466 4.550 -0.000 0.000 0.292 141 Y C 1.781 177.513 175.900 -0.281 0.000 1.136 141 Y CA 0.168 57.784 58.100 -0.808 0.000 1.227 141 Y CB -0.654 37.261 38.460 -0.908 0.000 0.991 141 Y HN 0.140 nan 8.280 nan 0.000 0.545 142 V N 1.595 121.158 119.914 -0.584 0.000 2.295 142 V HA -0.299 3.821 4.120 -0.000 0.000 0.246 142 V C 2.604 178.635 176.094 -0.105 0.000 1.049 142 V CA 2.254 64.401 62.300 -0.255 0.000 1.024 142 V CB -0.585 31.053 31.823 -0.308 0.000 0.648 142 V HN 0.430 nan 8.190 nan 0.000 0.447 143 R N -0.870 119.536 120.500 -0.157 0.000 2.096 143 R HA -0.202 4.138 4.340 -0.000 0.000 0.229 143 R C 2.276 178.570 176.300 -0.009 0.000 1.134 143 R CA 2.090 58.140 56.100 -0.084 0.000 0.917 143 R CB -1.015 29.224 30.300 -0.103 0.000 0.832 143 R HN 0.456 nan 8.270 nan 0.000 0.430 144 F N 1.822 121.646 119.950 -0.210 0.000 2.118 144 F HA -0.354 4.173 4.527 -0.000 0.000 0.297 144 F C 2.107 177.924 175.800 0.028 0.000 1.061 144 F CA 1.739 59.670 58.000 -0.114 0.000 1.268 144 F CB -0.146 38.716 39.000 -0.230 0.000 1.019 144 F HN -0.183 nan 8.300 nan 0.000 0.492 145 V N -0.129 119.905 119.914 0.201 0.000 2.358 145 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 145 V C 2.634 178.739 176.094 0.018 0.000 1.047 145 V CA 1.683 64.084 62.300 0.168 0.000 1.035 145 V CB -1.349 30.637 31.823 0.270 0.000 0.658 145 V HN 0.505 nan 8.190 nan 0.000 0.452 146 A N -0.766 122.053 122.820 -0.001 0.000 1.969 146 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 146 A C 2.230 179.774 177.584 -0.067 0.000 1.169 146 A CA 2.086 54.106 52.037 -0.028 0.000 0.635 146 A CB -0.456 18.528 19.000 -0.026 0.000 0.810 146 A HN 0.507 nan 8.150 nan 0.000 0.445 147 M N -0.603 118.932 119.600 -0.108 0.000 2.099 147 M HA -0.050 4.430 4.480 -0.000 0.000 0.262 147 M C 1.907 178.094 176.300 -0.187 0.000 1.067 147 M CA 1.667 56.879 55.300 -0.146 0.000 1.124 147 M CB -0.220 32.271 32.600 -0.182 0.000 1.353 147 M HN 0.425 nan 8.290 nan 0.000 0.410 148 I N -0.285 120.124 120.570 -0.269 0.000 2.252 148 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 148 I C 2.347 178.393 176.117 -0.118 0.000 1.102 148 I CA 0.987 62.149 61.300 -0.230 0.000 1.385 148 I CB -0.461 37.372 38.000 -0.279 0.000 1.064 148 I HN 0.245 nan 8.210 nan 0.000 0.414 149 K N 0.355 120.705 120.400 -0.083 0.000 2.062 149 K HA -0.049 4.271 4.320 -0.000 0.000 0.205 149 K C 1.550 178.119 176.600 -0.052 0.000 1.051 149 K CA 1.471 57.727 56.287 -0.051 0.000 0.941 149 K CB -0.135 32.348 32.500 -0.027 0.000 0.719 149 K HN 0.514 nan 8.250 nan 0.000 0.440 150 G N -0.282 108.485 108.800 -0.054 0.000 2.336 150 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.194 150 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.194 150 G C 0.974 175.852 174.900 -0.037 0.000 0.999 150 G CA 0.691 45.762 45.100 -0.047 0.000 0.669 150 G HN 0.244 nan 8.290 nan 0.000 0.482 151 S N 0.193 115.874 115.700 -0.032 0.000 2.423 151 S HA 0.165 4.635 4.470 -0.000 0.000 0.238 151 S C 1.763 176.348 174.600 -0.025 0.000 1.028 151 S CA 2.483 60.669 58.200 -0.024 0.000 1.000 151 S CB -0.343 62.847 63.200 -0.017 0.000 0.797 151 S HN 1.590 nan 8.310 nan 0.000 0.487 152 G N -0.418 108.363 108.800 -0.032 0.000 3.414 152 G HA2 0.515 4.475 3.960 -0.000 0.000 0.189 152 G HA3 0.515 4.475 3.960 -0.000 0.000 0.189 152 G C -1.085 173.796 174.900 -0.032 0.000 1.329 152 G CA -0.259 44.823 45.100 -0.031 0.000 0.851 152 G HN 0.357 nan 8.290 nan 0.000 0.671 153 D N 0.000 120.380 120.400 -0.033 0.000 6.856 153 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 153 D CA 0.000 53.982 54.000 -0.030 0.000 0.868 153 D CB 0.000 40.788 40.800 -0.020 0.000 0.688 153 D HN 0.000 nan 8.370 nan 0.000 0.683