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 1cqq_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPEEEFGMSL IKHNSCVITT ENGKFTGLGV YDRFVVVPTH ADPGKEIQVD DATA SEQUENCE GITTKVIDSY DLYNKNGIKL EITVLKLDRN EKFRDIRRYI PNNEDDYPNC DATA SEQUENCE NLALLANQPE PTIINVGDVV SYGNILLSGN QTARMLKYSY PTKSGYCGGV DATA SEQUENCE LYKIGQVLGI HVGGNGRDGF SAMLLRSYFT 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.923 174.900 0.038 0.000 0.946 1 G CA 0.000 45.115 45.100 0.025 0.000 0.502 2 P HA -0.112 nan 4.420 nan 0.000 0.217 2 P C 1.057 178.412 177.300 0.091 0.000 1.151 2 P CA 1.317 64.448 63.100 0.052 0.000 0.828 2 P CB 0.677 32.393 31.700 0.026 0.000 0.788 3 E N -1.894 118.355 120.200 0.082 0.000 2.072 3 E HA -0.338 nan 4.350 nan 0.000 0.191 3 E C 2.046 178.796 176.600 0.249 0.000 0.985 3 E CA 3.653 60.145 56.400 0.154 0.000 0.801 3 E CB -0.380 29.364 29.700 0.074 0.000 0.750 3 E HN 0.571 8.959 8.360 0.048 0.000 0.452 4 E N -0.922 119.367 120.200 0.149 0.000 2.072 4 E HA -0.309 nan 4.350 nan 0.000 0.191 4 E C 2.706 179.354 176.600 0.080 0.000 0.985 4 E CA 3.130 59.605 56.400 0.125 0.000 0.801 4 E CB -0.727 29.012 29.700 0.066 0.000 0.750 4 E HN -0.436 7.985 8.360 0.102 0.000 0.452 5 E N -0.222 120.021 120.200 0.073 0.000 2.085 5 E HA -0.305 nan 4.350 nan 0.000 0.194 5 E C 2.289 178.908 176.600 0.032 0.000 0.994 5 E CA 2.499 58.924 56.400 0.042 0.000 0.801 5 E CB -0.543 29.189 29.700 0.054 0.000 0.743 5 E HN -0.600 7.810 8.360 0.083 0.000 0.453 6 F N 0.739 120.646 119.950 -0.071 0.000 2.126 6 F HA -0.381 nan 4.527 nan 0.000 0.299 6 F C 1.632 177.250 175.800 -0.303 0.000 1.096 6 F CA 3.224 61.132 58.000 -0.153 0.000 1.255 6 F CB -0.181 38.741 39.000 -0.128 0.000 0.997 6 F HN 0.282 8.549 8.300 0.238 0.176 0.479 7 G N -1.588 107.011 108.800 -0.334 0.000 2.459 7 G HA2 -0.448 nan 3.960 nan 0.000 0.217 7 G HA3 -0.448 nan 3.960 nan 0.000 0.217 7 G C 1.343 175.957 174.900 -0.476 0.000 1.183 7 G CA 2.243 46.912 45.100 -0.719 0.000 0.776 7 G HN 0.157 8.422 8.290 0.064 0.064 0.552 8 M N 1.011 120.468 119.600 -0.237 0.000 2.175 8 M HA -0.236 nan 4.480 nan 0.000 0.264 8 M C 2.019 178.213 176.300 -0.178 0.000 1.063 8 M CA 1.386 56.586 55.300 -0.168 0.000 1.119 8 M CB -1.121 31.427 32.600 -0.087 0.000 1.377 8 M HN -0.105 8.093 8.290 -0.153 0.000 0.415 9 S N 0.553 116.136 115.700 -0.196 0.000 2.359 9 S HA -0.332 nan 4.470 nan 0.000 0.224 9 S C 2.265 176.769 174.600 -0.160 0.000 1.035 9 S CA 3.461 61.596 58.200 -0.108 0.000 1.018 9 S CB -0.049 63.055 63.200 -0.159 0.000 0.876 9 S HN 0.040 8.232 8.310 -0.197 0.000 0.448 10 L N 1.851 122.774 121.223 -0.500 0.000 2.042 10 L HA -0.301 nan 4.340 nan 0.000 0.210 10 L C 1.684 178.387 176.870 -0.279 0.000 1.076 10 L CA 3.216 57.746 54.840 -0.516 0.000 0.749 10 L CB -0.113 41.399 42.059 -0.912 0.000 0.893 10 L HN -0.079 7.733 8.230 -0.696 0.000 0.432 11 I N -1.467 118.948 120.570 -0.257 0.000 2.315 11 I HA -0.627 nan 4.170 nan 0.000 0.248 11 I C 2.160 178.219 176.117 -0.098 0.000 1.117 11 I CA 3.957 65.162 61.300 -0.159 0.000 1.404 11 I CB -0.562 37.347 38.000 -0.151 0.000 1.071 11 I HN -0.407 7.524 8.210 -0.310 0.093 0.419 12 K N -1.094 119.249 120.400 -0.096 0.000 2.002 12 K HA -0.238 nan 4.320 nan 0.000 0.209 12 K C 2.241 178.726 176.600 -0.191 0.000 1.048 12 K CA 2.633 58.826 56.287 -0.157 0.000 0.930 12 K CB -0.714 31.647 32.500 -0.232 0.000 0.714 12 K HN 0.103 8.292 8.250 -0.102 0.000 0.438 13 H N -4.267 114.776 119.070 -0.046 0.000 2.465 13 H HA 0.022 nan 4.556 nan 0.000 0.289 13 H C 1.230 176.607 175.328 0.080 0.000 1.022 13 H CA 2.785 58.843 56.048 0.016 0.000 1.340 13 H CB 1.128 30.892 29.762 0.003 0.000 1.437 13 H HN -0.206 8.177 8.280 0.170 0.000 0.539 14 N N -2.787 115.987 118.700 0.123 0.000 2.171 14 N HA 0.142 nan 4.740 nan 0.000 0.212 14 N C -1.548 173.915 175.510 -0.077 0.000 1.184 14 N CA 0.393 53.453 53.050 0.017 0.000 0.888 14 N CB 1.822 40.263 38.487 -0.076 0.000 1.038 14 N HN 0.076 8.387 8.380 0.056 0.103 0.517 15 S N 0.067 115.751 115.700 -0.027 0.000 2.638 15 S HA 0.636 nan 4.470 nan 0.000 0.298 15 S C -1.025 173.598 174.600 0.039 0.000 1.111 15 S CA -1.014 57.164 58.200 -0.036 0.000 1.027 15 S CB 2.178 65.336 63.200 -0.071 0.000 1.064 15 S HN -0.640 7.666 8.310 -0.005 0.000 0.525 16 C N -0.842 118.482 119.300 0.041 0.000 3.312 16 C HA 0.434 nan 4.460 nan 0.000 0.332 16 C C -1.700 173.323 174.990 0.054 0.000 1.340 16 C CA -1.713 57.347 59.018 0.069 0.000 1.265 16 C CB 2.669 30.497 27.740 0.146 0.000 1.563 16 C HN -0.196 8.042 8.230 0.013 0.000 0.471 17 V N 1.393 121.336 119.914 0.049 0.000 2.334 17 V HA 0.518 nan 4.120 nan 0.000 0.267 17 V C -0.748 175.392 176.094 0.078 0.000 1.040 17 V CA -0.406 61.925 62.300 0.052 0.000 0.866 17 V CB -0.437 31.401 31.823 0.025 0.000 1.019 17 V HN 0.207 8.740 8.190 0.043 -0.318 0.468 18 I N 9.875 130.516 120.570 0.118 0.000 2.352 18 I HA 0.396 nan 4.170 nan 0.000 0.290 18 I C -0.789 175.438 176.117 0.183 0.000 1.036 18 I CA -1.256 60.125 61.300 0.135 0.000 1.336 18 I CB -0.539 37.544 38.000 0.138 0.000 1.407 18 I HN 0.871 9.163 8.210 0.136 0.000 0.497 19 T N 10.608 125.242 114.554 0.134 0.000 2.779 19 T HA 0.681 nan 4.350 nan 0.000 0.280 19 T C -0.886 173.898 174.700 0.141 0.000 0.987 19 T CA -0.786 61.397 62.100 0.139 0.000 0.966 19 T CB 1.589 70.501 68.868 0.073 0.000 0.933 19 T HN 0.688 8.986 8.240 0.097 0.000 0.442 20 T N 3.254 117.926 114.554 0.197 0.000 2.724 20 T HA 0.524 nan 4.350 nan 0.000 0.274 20 T C 0.499 175.277 174.700 0.131 0.000 0.984 20 T CA -1.424 60.757 62.100 0.136 0.000 1.024 20 T CB 1.981 70.911 68.868 0.103 0.000 1.320 20 T HN 0.379 8.801 8.240 0.303 0.000 0.555 21 E N -0.490 119.768 120.200 0.097 0.000 2.204 21 E HA -0.172 nan 4.350 nan 0.000 0.194 21 E C 1.079 177.752 176.600 0.121 0.000 0.989 21 E CA 2.477 58.928 56.400 0.085 0.000 0.824 21 E CB -0.659 29.076 29.700 0.059 0.000 0.756 21 E HN 0.624 9.027 8.360 0.072 0.000 0.477 22 N N -2.836 115.978 118.700 0.189 0.000 2.494 22 N HA -0.069 nan 4.740 nan 0.000 0.182 22 N C -0.439 175.227 175.510 0.260 0.000 1.076 22 N CA -0.377 52.831 53.050 0.264 0.000 0.908 22 N CB 0.764 39.457 38.487 0.343 0.000 0.967 22 N HN -0.266 8.200 8.380 0.185 0.025 0.449 23 G N -2.067 106.859 108.800 0.210 0.000 2.298 23 G HA2 -0.203 nan 3.960 nan 0.000 0.309 23 G HA3 -0.203 nan 3.960 nan 0.000 0.309 23 G C -2.492 172.346 174.900 -0.104 0.000 1.279 23 G CA -0.543 44.553 45.100 -0.006 0.000 1.042 23 G HN -0.700 7.620 8.290 0.281 0.139 0.480 24 K N 1.452 121.680 120.400 -0.287 0.000 2.159 24 K HA 0.747 nan 4.320 nan 0.000 0.266 24 K C -0.930 175.348 176.600 -0.538 0.000 0.975 24 K CA -0.486 55.670 56.287 -0.219 0.000 0.865 24 K CB 1.403 33.840 32.500 -0.104 0.000 1.087 24 K HN 0.185 8.260 8.250 -0.293 0.000 0.446 25 F N 1.161 121.128 119.950 0.028 0.000 2.577 25 F HA 0.310 nan 4.527 nan 0.000 0.318 25 F C -0.578 175.235 175.800 0.021 0.000 1.065 25 F CA -1.596 56.422 58.000 0.029 0.000 0.929 25 F CB 3.984 42.981 39.000 -0.006 0.000 1.237 25 F HN 0.703 9.020 8.300 0.213 0.111 0.468 26 T N 5.351 120.020 114.554 0.191 0.000 2.752 26 T HA 0.130 nan 4.350 nan 0.000 0.295 26 T C 0.106 174.870 174.700 0.106 0.000 0.923 26 T CA 1.093 63.256 62.100 0.104 0.000 1.112 26 T CB -0.612 68.289 68.868 0.056 0.000 0.884 26 T HN -0.011 8.365 8.240 0.227 0.000 0.525 27 G N 5.549 114.391 108.800 0.071 0.000 2.377 27 G HA2 0.325 nan 3.960 nan 0.000 0.299 27 G HA3 0.325 nan 3.960 nan 0.000 0.299 27 G C -2.590 172.282 174.900 -0.048 0.000 1.150 27 G CA -0.911 44.206 45.100 0.029 0.000 0.847 27 G HN 0.505 8.839 8.290 0.073 0.000 0.501 28 L N 2.635 123.797 121.223 -0.102 0.000 2.316 28 L HA 0.567 nan 4.340 nan 0.000 0.280 28 L C -0.760 175.867 176.870 -0.405 0.000 1.006 28 L CA -1.513 53.208 54.840 -0.198 0.000 0.836 28 L CB 2.655 44.645 42.059 -0.116 0.000 1.221 28 L HN -0.104 8.090 8.230 -0.060 0.000 0.418 29 G N 6.628 114.962 108.800 -0.777 0.000 2.356 29 G HA2 0.050 nan 3.960 nan 0.000 0.273 29 G HA3 0.050 nan 3.960 nan 0.000 0.273 29 G C -1.156 173.315 174.900 -0.715 0.000 1.213 29 G CA 0.220 44.366 45.100 -1.590 0.000 0.955 29 G HN 0.570 8.384 8.290 -0.647 0.088 0.454 30 V N 4.304 123.970 119.914 -0.413 0.000 2.575 30 V HA 0.256 nan 4.120 nan 0.000 0.242 30 V C -1.023 175.147 176.094 0.125 0.000 1.045 30 V CA 1.625 63.807 62.300 -0.198 0.000 1.065 30 V CB 0.830 32.404 31.823 -0.415 0.000 0.717 30 V HN 0.123 8.085 8.190 -0.381 0.000 0.467 31 Y N -7.970 112.370 120.300 0.068 0.000 2.717 31 Y HA 0.119 nan 4.550 nan 0.000 0.345 31 Y C -1.797 174.336 175.900 0.389 0.000 1.187 31 Y CA -1.022 57.192 58.100 0.190 0.000 1.128 31 Y CB 1.140 39.657 38.460 0.094 0.000 1.360 31 Y HN -0.952 7.374 8.280 0.078 0.000 0.467 32 D N 1.526 122.112 120.400 0.310 0.000 3.910 32 D HA -0.533 nan 4.640 nan 0.000 0.153 32 D C -0.346 176.032 176.300 0.130 0.000 0.802 32 D CA 2.944 57.059 54.000 0.192 0.000 1.009 32 D CB 0.174 41.117 40.800 0.237 0.000 0.453 32 D HN 0.513 9.131 8.370 0.413 0.000 0.422 33 R N -1.410 119.065 120.500 -0.041 0.000 2.700 33 R HA 0.240 nan 4.340 nan 0.000 0.377 33 R C -0.784 175.431 176.300 -0.142 0.000 1.130 33 R CA -0.969 55.090 56.100 -0.068 0.000 1.055 33 R CB 0.058 30.238 30.300 -0.199 0.000 1.387 33 R HN -0.034 8.144 8.270 -0.152 0.000 0.580 34 F N 0.075 120.014 119.950 -0.019 0.000 2.411 34 F HA 0.436 nan 4.527 nan 0.000 0.350 34 F C -1.722 174.033 175.800 -0.076 0.000 1.114 34 F CA 0.865 58.813 58.000 -0.086 0.000 1.135 34 F CB 1.307 40.110 39.000 -0.329 0.000 1.120 34 F HN 0.118 8.439 8.300 0.172 0.082 0.495 35 V N 4.610 124.612 119.914 0.147 0.000 2.962 35 V HA 0.877 nan 4.120 nan 0.000 0.313 35 V C -2.492 173.641 176.094 0.065 0.000 1.099 35 V CA -2.539 59.741 62.300 -0.033 0.000 0.971 35 V CB 4.644 36.458 31.823 -0.015 0.000 1.028 35 V HN 0.378 8.691 8.190 0.204 0.000 0.430 36 V N 1.715 121.643 119.914 0.023 0.000 2.628 36 V HA 0.901 nan 4.120 nan 0.000 0.306 36 V C -1.483 174.633 176.094 0.038 0.000 1.045 36 V CA -3.009 59.347 62.300 0.093 0.000 0.905 36 V CB 1.406 33.334 31.823 0.176 0.000 0.997 36 V HN 0.469 8.517 8.190 -0.066 0.102 0.436 37 V N -3.122 116.798 119.914 0.009 0.000 3.102 37 V HA 0.750 nan 4.120 nan 0.000 0.312 37 V C -2.874 173.149 176.094 -0.117 0.000 1.135 37 V CA -3.966 58.295 62.300 -0.065 0.000 1.022 37 V CB 2.216 33.941 31.823 -0.163 0.000 1.056 37 V HN 0.295 8.499 8.190 0.023 0.000 0.436 38 P HA -0.039 nan 4.420 nan 0.000 0.265 38 P C 0.484 177.576 177.300 -0.346 0.000 1.187 38 P CA 0.392 63.345 63.100 -0.244 0.000 0.766 38 P CB 0.023 31.492 31.700 -0.384 0.000 0.820 39 T N 6.186 120.627 114.554 -0.188 0.000 2.803 39 T HA -0.303 nan 4.350 nan 0.000 0.269 39 T C 1.871 176.451 174.700 -0.200 0.000 1.052 39 T CA 4.568 66.567 62.100 -0.168 0.000 1.136 39 T CB -0.315 68.485 68.868 -0.112 0.000 0.864 39 T HN 0.449 8.494 8.240 -0.104 0.133 0.467 40 H N 0.001 118.988 119.070 -0.139 0.000 2.563 40 H HA -0.019 nan 4.556 nan 0.000 0.272 40 H C 0.172 175.363 175.328 -0.228 0.000 1.005 40 H CA 1.639 57.622 56.048 -0.108 0.000 1.171 40 H CB -1.128 28.627 29.762 -0.012 0.000 1.351 40 H HN -0.207 8.245 8.280 -0.126 -0.248 0.602 41 A N -1.209 121.039 122.820 -0.953 0.000 1.969 41 A HA -0.214 nan 4.320 nan 0.000 0.218 41 A C -0.972 176.306 177.584 -0.510 0.000 1.169 41 A CA 0.941 52.143 52.037 -1.391 0.000 0.635 41 A CB 0.751 18.793 19.000 -1.598 0.000 0.810 41 A HN 0.223 7.654 8.150 -0.842 0.213 0.445 42 D N -3.145 117.065 120.400 -0.317 0.000 2.812 42 D HA -0.205 nan 4.640 nan 0.000 0.237 42 D C -2.578 173.659 176.300 -0.105 0.000 1.162 42 D CA -0.308 53.608 54.000 -0.140 0.000 0.740 42 D CB -0.957 39.810 40.800 -0.055 0.000 1.000 42 D HN -0.461 7.567 8.370 -0.360 0.126 0.416 43 P HA -0.022 nan 4.420 nan 0.000 0.266 43 P C -0.291 176.979 177.300 -0.050 0.000 1.215 43 P CA -0.156 62.897 63.100 -0.079 0.000 0.763 43 P CB 0.614 32.262 31.700 -0.086 0.000 0.806 44 G N 3.795 112.577 108.800 -0.029 0.000 2.582 44 G HA2 -0.061 nan 3.960 nan 0.000 0.232 44 G HA3 -0.061 nan 3.960 nan 0.000 0.232 44 G C -0.420 174.462 174.900 -0.030 0.000 1.458 44 G CA -0.627 44.458 45.100 -0.025 0.000 1.062 44 G HN 0.159 8.438 8.290 -0.019 0.000 0.566 45 K N -2.019 118.366 120.400 -0.025 0.000 2.147 45 K HA -0.070 nan 4.320 nan 0.000 0.205 45 K C -0.022 176.561 176.600 -0.027 0.000 1.049 45 K CA 1.776 58.045 56.287 -0.029 0.000 0.936 45 K CB 0.142 32.629 32.500 -0.023 0.000 0.722 45 K HN 0.171 8.409 8.250 -0.019 0.000 0.446 46 E N -4.042 116.147 120.200 -0.018 0.000 2.293 46 E HA 0.687 nan 4.350 nan 0.000 0.270 46 E C -1.644 174.953 176.600 -0.004 0.000 0.879 46 E CA -1.138 55.254 56.400 -0.014 0.000 0.756 46 E CB 3.248 32.943 29.700 -0.010 0.000 1.208 46 E HN -0.593 7.744 8.360 -0.014 0.014 0.428 47 I N -3.870 116.700 120.570 0.000 0.000 3.145 47 I HA 0.676 nan 4.170 nan 0.000 0.313 47 I C -1.713 174.416 176.117 0.020 0.000 1.122 47 I CA -2.464 58.845 61.300 0.016 0.000 0.987 47 I CB 3.815 41.825 38.000 0.018 0.000 1.236 47 I HN 0.735 8.942 8.210 -0.005 0.000 0.453 48 Q N 0.311 120.131 119.800 0.033 0.000 2.290 48 Q HA 0.482 nan 4.340 nan 0.000 0.259 48 Q C -0.890 175.132 176.000 0.037 0.000 0.941 48 Q CA -1.083 54.737 55.803 0.028 0.000 0.912 48 Q CB 1.844 30.599 28.738 0.028 0.000 1.244 48 Q HN -0.048 8.250 8.270 0.046 0.000 0.441 49 V N 4.913 124.845 119.914 0.030 0.000 2.311 49 V HA 0.152 nan 4.120 nan 0.000 0.275 49 V C -0.262 175.850 176.094 0.029 0.000 1.022 49 V CA -0.976 61.350 62.300 0.043 0.000 0.830 49 V CB -0.736 31.115 31.823 0.046 0.000 1.012 49 V HN 0.531 8.731 8.190 0.017 0.000 0.452 50 D N 9.247 129.667 120.400 0.033 0.000 2.772 50 D HA -0.393 nan 4.640 nan 0.000 0.233 50 D C 0.267 176.572 176.300 0.007 0.000 1.143 50 D CA 1.373 55.383 54.000 0.017 0.000 0.700 50 D CB -1.556 39.250 40.800 0.010 0.000 1.076 50 D HN 1.108 9.505 8.370 0.045 0.000 0.430 51 G N -5.385 103.422 108.800 0.012 0.000 2.217 51 G HA2 -0.476 nan 3.960 nan 0.000 0.246 51 G HA3 -0.476 nan 3.960 nan 0.000 0.246 51 G C -0.430 174.471 174.900 0.002 0.000 0.990 51 G CA 0.105 45.208 45.100 0.006 0.000 0.627 51 G HN 0.422 8.724 8.290 0.020 0.000 0.522 52 I N 3.885 124.455 120.570 -0.000 0.000 2.301 52 I HA 0.040 nan 4.170 nan 0.000 0.292 52 I C -0.032 176.082 176.117 -0.004 0.000 1.046 52 I CA -2.130 59.166 61.300 -0.007 0.000 1.282 52 I CB -1.340 36.651 38.000 -0.016 0.000 1.409 52 I HN -0.392 7.636 8.210 0.002 0.183 0.484 53 T N 11.492 126.043 114.554 -0.004 0.000 2.831 53 T HA -0.052 nan 4.350 nan 0.000 0.291 53 T C -0.466 174.227 174.700 -0.011 0.000 0.981 53 T CA 1.577 63.674 62.100 -0.004 0.000 1.174 53 T CB -0.204 68.661 68.868 -0.005 0.000 0.929 53 T HN 0.611 8.849 8.240 -0.005 0.000 0.532 54 T N 9.049 123.597 114.554 -0.011 0.000 2.848 54 T HA 0.312 nan 4.350 nan 0.000 0.285 54 T C -1.780 172.906 174.700 -0.022 0.000 0.995 54 T CA -0.563 61.526 62.100 -0.019 0.000 0.970 54 T CB 3.336 72.194 68.868 -0.018 0.000 0.976 54 T HN 0.836 8.968 8.240 -0.004 0.106 0.441 55 K N 6.293 126.674 120.400 -0.030 0.000 2.276 55 K HA 0.357 nan 4.320 nan 0.000 0.283 55 K C -1.435 175.138 176.600 -0.045 0.000 1.044 55 K CA -0.296 55.970 56.287 -0.034 0.000 0.944 55 K CB 1.314 33.793 32.500 -0.034 0.000 1.012 55 K HN 0.512 8.742 8.250 -0.033 0.000 0.472 56 V N 4.044 123.929 119.914 -0.049 0.000 2.364 56 V HA 0.519 nan 4.120 nan 0.000 0.272 56 V C -0.062 175.984 176.094 -0.079 0.000 1.036 56 V CA -1.431 60.830 62.300 -0.066 0.000 0.880 56 V CB 0.002 31.787 31.823 -0.064 0.000 0.991 56 V HN 0.335 8.385 8.190 -0.042 0.116 0.460 57 I N 7.085 127.602 120.570 -0.089 0.000 2.179 57 I HA -0.246 nan 4.170 nan 0.000 0.242 57 I C 0.565 176.622 176.117 -0.100 0.000 1.088 57 I CA 2.501 63.753 61.300 -0.080 0.000 1.357 57 I CB 0.643 38.597 38.000 -0.076 0.000 1.051 57 I HN 0.751 8.901 8.210 -0.099 0.000 0.409 58 D N -3.337 116.971 120.400 -0.153 0.000 2.661 58 D HA 0.288 nan 4.640 nan 0.000 0.228 58 D C -2.125 173.924 176.300 -0.418 0.000 1.210 58 D CA -0.546 53.269 54.000 -0.309 0.000 0.826 58 D CB 3.993 44.548 40.800 -0.407 0.000 1.542 58 D HN -0.793 7.492 8.370 -0.141 0.000 0.447 59 S N 0.257 115.632 115.700 -0.542 0.000 2.707 59 S HA 0.506 nan 4.470 nan 0.000 0.303 59 S C -1.391 172.948 174.600 -0.435 0.000 1.132 59 S CA -0.682 57.306 58.200 -0.354 0.000 1.046 59 S CB 1.280 64.374 63.200 -0.176 0.000 1.004 59 S HN 0.137 8.109 8.310 -0.564 0.000 0.483 60 Y N 6.438 126.780 120.300 0.070 0.000 2.464 60 Y HA 0.107 nan 4.550 nan 0.000 0.326 60 Y C -1.291 174.634 175.900 0.043 0.000 0.969 60 Y CA -1.706 56.434 58.100 0.066 0.000 1.270 60 Y CB 1.104 39.610 38.460 0.077 0.000 1.103 60 Y HN 0.718 9.015 8.280 0.028 0.000 0.491 61 D N 4.533 125.035 120.400 0.170 0.000 2.371 61 D HA 0.102 nan 4.640 nan 0.000 0.256 61 D C -0.657 175.684 176.300 0.069 0.000 1.193 61 D CA 0.383 54.426 54.000 0.072 0.000 0.881 61 D CB 0.457 41.289 40.800 0.053 0.000 1.143 61 D HN 0.233 8.713 8.370 0.182 0.000 0.473 62 L N 5.450 126.619 121.223 -0.089 0.000 2.360 62 L HA 0.101 nan 4.340 nan 0.000 0.276 62 L C -1.522 175.204 176.870 -0.239 0.000 1.121 62 L CA 0.196 54.931 54.840 -0.176 0.000 0.845 62 L CB 0.694 42.540 42.059 -0.356 0.000 1.143 62 L HN 0.413 8.585 8.230 -0.097 0.000 0.452 63 Y N 2.411 122.621 120.300 -0.150 0.000 2.499 63 Y HA 0.296 nan 4.550 nan 0.000 0.347 63 Y C -1.063 174.787 175.900 -0.085 0.000 0.987 63 Y CA -1.611 56.435 58.100 -0.089 0.000 1.044 63 Y CB 4.053 42.482 38.460 -0.051 0.000 1.245 63 Y HN -0.066 8.289 8.280 0.126 0.000 0.461 64 N N 1.279 120.050 118.700 0.118 0.000 2.327 64 N HA -0.029 nan 4.740 nan 0.000 0.257 64 N C 0.893 176.451 175.510 0.079 0.000 1.281 64 N CA -0.459 52.640 53.050 0.083 0.000 0.942 64 N CB 0.620 39.152 38.487 0.076 0.000 1.199 64 N HN 0.581 9.030 8.380 0.116 0.000 0.532 65 K N -3.375 117.058 120.400 0.056 0.000 2.280 65 K HA -0.196 nan 4.320 nan 0.000 0.202 65 K C 0.887 177.503 176.600 0.027 0.000 1.047 65 K CA 2.214 58.522 56.287 0.034 0.000 0.942 65 K CB -0.631 31.886 32.500 0.028 0.000 0.739 65 K HN 0.410 8.695 8.250 0.058 0.000 0.457 66 N N -1.908 116.815 118.700 0.038 0.000 2.327 66 N HA 0.036 nan 4.740 nan 0.000 0.231 66 N C 0.400 175.934 175.510 0.040 0.000 1.130 66 N CA -0.784 52.283 53.050 0.030 0.000 0.845 66 N CB -0.018 38.486 38.487 0.029 0.000 1.073 66 N HN -0.292 8.302 8.380 0.050 -0.184 0.496 67 G N -0.735 108.096 108.800 0.051 0.000 2.168 67 G HA2 -0.486 nan 3.960 nan 0.000 0.263 67 G HA3 -0.486 nan 3.960 nan 0.000 0.263 67 G C -0.667 174.373 174.900 0.233 0.000 0.977 67 G CA 0.638 45.784 45.100 0.075 0.000 0.659 67 G HN -0.354 7.871 8.290 0.033 0.085 0.533 68 I N 1.362 122.043 120.570 0.186 0.000 2.472 68 I HA -0.024 nan 4.170 nan 0.000 0.290 68 I C -0.335 175.842 176.117 0.100 0.000 1.016 68 I CA -1.696 59.692 61.300 0.146 0.000 1.348 68 I CB 0.007 38.046 38.000 0.064 0.000 1.417 68 I HN -0.423 8.135 8.210 0.133 -0.268 0.521 69 K N 5.016 125.370 120.400 -0.076 0.000 2.355 69 K HA 0.021 nan 4.320 nan 0.000 0.270 69 K C 0.825 177.302 176.600 -0.204 0.000 1.003 69 K CA 1.280 57.332 56.287 -0.392 0.000 0.957 69 K CB 0.366 32.630 32.500 -0.392 0.000 0.939 69 K HN 0.565 8.803 8.250 -0.021 0.000 0.482 70 L N 1.484 122.568 121.223 -0.232 0.000 2.554 70 L HA -0.043 nan 4.340 nan 0.000 0.225 70 L C 0.104 176.938 176.870 -0.061 0.000 1.104 70 L CA 0.334 55.114 54.840 -0.100 0.000 0.866 70 L CB 0.402 42.382 42.059 -0.132 0.000 1.047 70 L HN 0.683 8.689 8.230 -0.373 0.000 0.468 71 E N -3.594 116.534 120.200 -0.119 0.000 2.868 71 E HA -0.323 nan 4.350 nan 0.000 0.278 71 E C -1.524 175.058 176.600 -0.030 0.000 1.009 71 E CA 1.118 57.482 56.400 -0.060 0.000 0.856 71 E CB -1.367 28.338 29.700 0.009 0.000 1.428 71 E HN -0.014 8.158 8.360 -0.216 0.058 0.423 72 I N -1.455 119.080 120.570 -0.058 0.000 2.433 72 I HA 0.413 nan 4.170 nan 0.000 0.292 72 I C -1.960 174.135 176.117 -0.036 0.000 1.001 72 I CA -1.021 60.276 61.300 -0.007 0.000 1.119 72 I CB 2.845 40.869 38.000 0.040 0.000 1.289 72 I HN -0.318 7.783 8.210 -0.120 0.037 0.438 73 T N 8.992 123.546 114.554 -0.000 0.000 2.812 73 T HA 0.498 nan 4.350 nan 0.000 0.282 73 T C -1.448 173.320 174.700 0.113 0.000 0.990 73 T CA -0.705 61.408 62.100 0.022 0.000 0.960 73 T CB 1.345 70.191 68.868 -0.037 0.000 0.948 73 T HN 0.309 8.549 8.240 0.001 0.000 0.438 74 V N 7.577 127.617 119.914 0.211 0.000 2.385 74 V HA 0.591 nan 4.120 nan 0.000 0.269 74 V C -1.339 174.964 176.094 0.348 0.000 1.043 74 V CA -0.264 62.248 62.300 0.352 0.000 0.906 74 V CB 0.268 32.368 31.823 0.462 0.000 0.995 74 V HN 0.731 9.045 8.190 0.207 0.000 0.467 75 L N 9.549 130.924 121.223 0.253 0.000 2.295 75 L HA 0.540 nan 4.340 nan 0.000 0.285 75 L C -1.808 175.108 176.870 0.076 0.000 1.035 75 L CA -1.388 53.525 54.840 0.121 0.000 0.806 75 L CB 2.263 44.353 42.059 0.052 0.000 1.214 75 L HN 0.979 9.358 8.230 0.249 0.000 0.426 76 K N 6.732 127.098 120.400 -0.057 0.000 2.300 76 K HA 0.418 nan 4.320 nan 0.000 0.264 76 K C -1.271 175.179 176.600 -0.249 0.000 1.083 76 K CA -1.303 54.765 56.287 -0.365 0.000 0.958 76 K CB 0.529 32.835 32.500 -0.323 0.000 1.318 76 K HN 0.554 8.775 8.250 -0.047 0.000 0.448 77 L N 5.271 126.367 121.223 -0.211 0.000 2.426 77 L HA 0.039 nan 4.340 nan 0.000 0.271 77 L C -0.362 176.429 176.870 -0.133 0.000 1.169 77 L CA -0.026 54.739 54.840 -0.124 0.000 0.836 77 L CB 0.325 42.349 42.059 -0.058 0.000 1.112 77 L HN 0.397 8.494 8.230 -0.222 0.000 0.465 78 D N 3.415 123.759 120.400 -0.094 0.000 2.468 78 D HA 0.094 nan 4.640 nan 0.000 0.218 78 D C -1.854 174.399 176.300 -0.078 0.000 1.155 78 D CA -0.539 53.412 54.000 -0.082 0.000 0.924 78 D CB 0.105 40.869 40.800 -0.061 0.000 1.029 78 D HN 0.028 8.351 8.370 -0.078 0.000 0.515 79 R N 0.480 120.925 120.500 -0.093 0.000 2.687 79 R HA 0.132 nan 4.340 nan 0.000 0.265 79 R C -1.398 174.838 176.300 -0.108 0.000 1.048 79 R CA -0.236 55.806 56.100 -0.097 0.000 0.884 79 R CB 0.455 30.687 30.300 -0.112 0.000 1.258 79 R HN -0.790 7.421 8.270 -0.099 0.000 0.469 80 N N 0.054 118.697 118.700 -0.096 0.000 2.106 80 N HA -0.219 nan 4.740 nan 0.000 0.188 80 N C -0.334 175.104 175.510 -0.121 0.000 1.029 80 N CA 1.384 54.379 53.050 -0.091 0.000 0.848 80 N CB 0.139 38.583 38.487 -0.071 0.000 1.007 80 N HN 0.301 8.630 8.380 -0.085 0.000 0.423 81 E N 0.762 120.865 120.200 -0.161 0.000 2.529 81 E HA -0.180 nan 4.350 nan 0.000 0.259 81 E C -0.698 175.723 176.600 -0.299 0.000 0.966 81 E CA 0.731 56.998 56.400 -0.222 0.000 0.937 81 E CB 0.390 29.922 29.700 -0.280 0.000 0.923 81 E HN -0.151 8.120 8.360 -0.148 0.000 0.468 82 K N 3.746 124.011 120.400 -0.225 0.000 2.182 82 K HA 0.335 nan 4.320 nan 0.000 0.262 82 K C -0.382 176.126 176.600 -0.153 0.000 0.957 82 K CA -0.934 55.258 56.287 -0.158 0.000 0.842 82 K CB 1.819 34.305 32.500 -0.023 0.000 1.099 82 K HN 0.069 8.225 8.250 -0.157 0.000 0.438 83 F N 2.254 122.224 119.950 0.034 0.000 2.375 83 F HA 0.002 nan 4.527 nan 0.000 0.333 83 F C -0.450 175.396 175.800 0.077 0.000 1.104 83 F CA -0.128 57.903 58.000 0.052 0.000 1.149 83 F CB 1.147 40.173 39.000 0.044 0.000 1.190 83 F HN 0.483 8.736 8.300 0.097 0.105 0.533 84 R N 1.901 122.585 120.500 0.306 0.000 2.640 84 R HA -0.295 nan 4.340 nan 0.000 0.270 84 R C -0.242 176.162 176.300 0.173 0.000 1.024 84 R CA 0.765 56.975 56.100 0.184 0.000 1.085 84 R CB 0.849 31.226 30.300 0.127 0.000 0.963 84 R HN 0.404 8.881 8.270 0.344 0.000 0.426 85 D N 4.992 125.466 120.400 0.122 0.000 2.416 85 D HA -0.048 nan 4.640 nan 0.000 0.240 85 D C 0.595 176.906 176.300 0.019 0.000 1.250 85 D CA -0.349 53.712 54.000 0.102 0.000 0.967 85 D CB -0.834 40.001 40.800 0.058 0.000 1.059 85 D HN 0.188 8.616 8.370 0.097 0.000 0.512 86 I N -1.057 119.543 120.570 0.050 0.000 3.564 86 I HA 0.000 nan 4.170 nan 0.000 0.294 86 I C 1.099 177.217 176.117 0.001 0.000 1.289 86 I CA 0.423 61.775 61.300 0.087 0.000 1.325 86 I CB -0.485 37.663 38.000 0.247 0.000 1.039 86 I HN -0.228 8.025 8.210 0.072 0.000 0.474 87 R N 1.349 121.807 120.500 -0.070 0.000 2.133 87 R HA -0.425 nan 4.340 nan 0.000 0.247 87 R C 2.347 178.598 176.300 -0.082 0.000 1.151 87 R CA 3.912 59.966 56.100 -0.077 0.000 0.971 87 R CB -0.851 29.375 30.300 -0.123 0.000 0.866 87 R HN -0.164 8.205 8.270 -0.055 -0.133 0.447 88 R N -1.465 118.921 120.500 -0.191 0.000 2.241 88 R HA -0.224 nan 4.340 nan 0.000 0.224 88 R C 1.884 178.095 176.300 -0.148 0.000 1.101 88 R CA 2.190 58.164 56.100 -0.210 0.000 0.995 88 R CB -0.876 29.238 30.300 -0.311 0.000 0.870 88 R HN 0.101 8.236 8.270 -0.225 0.000 0.463 89 Y N -2.934 117.375 120.300 0.016 0.000 2.523 89 Y HA -0.099 nan 4.550 nan 0.000 0.279 89 Y C -0.392 175.517 175.900 0.016 0.000 1.139 89 Y CA 0.329 58.447 58.100 0.030 0.000 1.296 89 Y CB 0.240 38.766 38.460 0.109 0.000 1.045 89 Y HN -0.206 7.820 8.280 -0.126 0.179 0.538 90 I N 1.424 122.086 120.570 0.152 0.000 2.416 90 I HA 0.007 nan 4.170 nan 0.000 0.288 90 I C -2.107 174.050 176.117 0.066 0.000 1.051 90 I CA -2.141 59.221 61.300 0.103 0.000 1.375 90 I CB -0.316 37.752 38.000 0.113 0.000 1.407 90 I HN -0.441 7.659 8.210 0.109 0.175 0.516 91 P HA -0.019 nan 4.420 nan 0.000 0.269 91 P C -0.912 176.402 177.300 0.023 0.000 1.209 91 P CA 0.023 63.160 63.100 0.062 0.000 0.776 91 P CB 0.709 32.480 31.700 0.117 0.000 0.876 92 N N 0.850 119.563 118.700 0.021 0.000 2.395 92 N HA -0.131 nan 4.740 nan 0.000 0.175 92 N C -0.331 175.171 175.510 -0.013 0.000 1.029 92 N CA 2.066 55.109 53.050 -0.011 0.000 0.897 92 N CB 0.503 38.987 38.487 -0.005 0.000 0.991 92 N HN 0.550 8.954 8.380 0.040 0.000 0.441 93 N N -2.720 115.995 118.700 0.024 0.000 2.509 93 N HA 0.220 nan 4.740 nan 0.000 0.280 93 N C -1.987 173.562 175.510 0.064 0.000 1.306 93 N CA -0.754 52.313 53.050 0.028 0.000 0.782 93 N CB 2.777 41.278 38.487 0.024 0.000 1.493 93 N HN -0.478 7.931 8.380 0.048 0.000 0.498 94 E N -0.922 119.312 120.200 0.056 0.000 2.390 94 E HA -0.019 nan 4.350 nan 0.000 0.261 94 E C -1.386 175.236 176.600 0.036 0.000 1.076 94 E CA 0.117 56.566 56.400 0.081 0.000 0.905 94 E CB 0.639 30.384 29.700 0.074 0.000 0.984 94 E HN 0.099 8.483 8.360 0.040 0.000 0.427 95 D N 0.288 120.690 120.400 0.003 0.000 2.738 95 D HA 0.039 nan 4.640 nan 0.000 0.308 95 D C -1.940 174.106 176.300 -0.423 0.000 1.311 95 D CA -0.842 53.018 54.000 -0.234 0.000 0.799 95 D CB 2.397 42.975 40.800 -0.370 0.000 1.332 95 D HN -0.027 8.408 8.370 0.108 0.000 0.441 96 D N -1.113 118.964 120.400 -0.537 0.000 2.268 96 D HA 0.465 nan 4.640 nan 0.000 0.249 96 D C -1.051 174.830 176.300 -0.699 0.000 1.008 96 D CA -0.750 53.009 54.000 -0.403 0.000 0.939 96 D CB 1.716 42.411 40.800 -0.174 0.000 1.170 96 D HN 0.040 8.111 8.370 -0.498 0.000 0.468 97 Y N -1.809 118.509 120.300 0.030 0.000 2.307 97 Y HA 0.245 nan 4.550 nan 0.000 0.323 97 Y C -2.175 173.719 175.900 -0.009 0.000 1.100 97 Y CA -2.562 55.541 58.100 0.005 0.000 1.140 97 Y CB 2.570 41.027 38.460 -0.006 0.000 1.159 97 Y HN 0.674 8.869 8.280 0.062 0.123 0.436 98 P HA -0.039 nan 4.420 nan 0.000 0.272 98 P C -0.495 176.824 177.300 0.031 0.000 1.230 98 P CA 0.071 63.202 63.100 0.051 0.000 0.788 98 P CB 0.631 32.346 31.700 0.026 0.000 0.949 99 N N -0.301 118.400 118.700 0.001 0.000 2.669 99 N HA -0.497 nan 4.740 nan 0.000 0.266 99 N C -0.766 174.685 175.510 -0.098 0.000 1.024 99 N CA 0.961 53.987 53.050 -0.039 0.000 0.766 99 N CB -1.668 36.801 38.487 -0.031 0.000 0.898 99 N HN -0.168 8.584 8.380 0.011 -0.366 0.548 100 C N -1.498 117.722 119.300 -0.134 0.000 2.347 100 C HA 0.336 nan 4.460 nan 0.000 0.366 100 C C -0.736 174.023 174.990 -0.385 0.000 1.241 100 C CA -0.431 58.430 59.018 -0.261 0.000 2.360 100 C CB 2.600 30.198 27.740 -0.237 0.000 2.290 100 C HN 0.190 8.253 8.230 -0.095 0.110 0.587 101 N N -1.565 116.785 118.700 -0.583 0.000 2.380 101 N HA 0.795 nan 4.740 nan 0.000 0.290 101 N C -2.492 172.706 175.510 -0.520 0.000 1.236 101 N CA -0.486 52.210 53.050 -0.590 0.000 0.780 101 N CB 4.438 42.506 38.487 -0.698 0.000 1.438 101 N HN 0.565 8.528 8.380 -0.695 0.000 0.491 102 L N 1.137 122.156 121.223 -0.341 0.000 2.319 102 L HA 0.438 nan 4.340 nan 0.000 0.281 102 L C -2.393 174.445 176.870 -0.054 0.000 1.005 102 L CA -1.742 52.977 54.840 -0.201 0.000 0.828 102 L CB 2.686 44.557 42.059 -0.313 0.000 1.227 102 L HN 0.814 8.751 8.230 -0.322 0.100 0.415 103 A N 7.600 130.467 122.820 0.078 0.000 2.316 103 A HA 0.673 nan 4.320 nan 0.000 0.311 103 A C -1.481 176.050 177.584 -0.088 0.000 1.339 103 A CA -1.458 50.581 52.037 0.003 0.000 0.960 103 A CB -0.050 18.908 19.000 -0.070 0.000 1.152 103 A HN 0.822 8.959 8.150 0.151 0.105 0.547 104 L N 3.696 124.826 121.223 -0.154 0.000 2.307 104 L HA 0.603 nan 4.340 nan 0.000 0.282 104 L C -1.010 175.776 176.870 -0.140 0.000 1.051 104 L CA -0.395 54.328 54.840 -0.195 0.000 0.804 104 L CB 0.824 42.656 42.059 -0.378 0.000 1.197 104 L HN 0.812 8.945 8.230 -0.160 0.000 0.431 105 L N 3.221 124.383 121.223 -0.103 0.000 2.920 105 L HA 0.388 nan 4.340 nan 0.000 0.168 105 L C -1.185 175.650 176.870 -0.059 0.000 1.141 105 L CA 0.319 55.115 54.840 -0.073 0.000 0.859 105 L CB 2.682 44.712 42.059 -0.050 0.000 1.398 105 L HN 0.022 8.199 8.230 -0.088 0.000 0.517 106 A N 0.162 122.958 122.820 -0.039 0.000 2.507 106 A HA -0.080 nan 4.320 nan 0.000 0.235 106 A C -0.405 177.147 177.584 -0.052 0.000 1.070 106 A CA 1.589 53.603 52.037 -0.038 0.000 0.768 106 A CB 0.081 19.062 19.000 -0.030 0.000 1.011 106 A HN -0.549 7.586 8.150 -0.025 0.000 0.502 107 N N -3.466 115.206 118.700 -0.048 0.000 2.765 107 N HA -0.249 nan 4.740 nan 0.000 0.248 107 N C -0.841 174.656 175.510 -0.022 0.000 1.063 107 N CA 2.116 55.147 53.050 -0.031 0.000 0.862 107 N CB -0.940 37.535 38.487 -0.020 0.000 1.145 107 N HN 0.222 8.574 8.380 -0.046 0.000 0.581 108 Q N -0.306 119.467 119.800 -0.044 0.000 2.245 108 Q HA 0.335 nan 4.340 nan 0.000 0.256 108 Q C -1.101 174.878 176.000 -0.035 0.000 0.942 108 Q CA -2.746 53.027 55.803 -0.049 0.000 0.896 108 Q CB 0.013 28.697 28.738 -0.090 0.000 1.272 108 Q HN -0.579 7.578 8.270 -0.050 0.083 0.442 109 P HA -0.165 nan 4.420 nan 0.000 0.217 109 P C -1.372 175.912 177.300 -0.027 0.000 1.148 109 P CA 1.315 64.403 63.100 -0.020 0.000 0.834 109 P CB 0.589 32.281 31.700 -0.012 0.000 0.783 110 E N -4.790 115.388 120.200 -0.037 0.000 2.429 110 E HA 0.373 nan 4.350 nan 0.000 0.280 110 E C -3.268 173.297 176.600 -0.057 0.000 1.068 110 E CA -2.647 53.728 56.400 -0.042 0.000 0.837 110 E CB -0.235 29.445 29.700 -0.034 0.000 1.357 110 E HN -0.353 7.938 8.360 -0.042 0.044 0.455 111 P HA -0.152 nan 4.420 nan 0.000 0.260 111 P C -1.215 176.039 177.300 -0.077 0.000 1.172 111 P CA 0.515 63.570 63.100 -0.076 0.000 0.760 111 P CB -0.161 31.493 31.700 -0.077 0.000 0.773 112 T N 7.152 121.648 114.554 -0.097 0.000 2.861 112 T HA 0.327 nan 4.350 nan 0.000 0.287 112 T C -1.623 173.018 174.700 -0.099 0.000 1.003 112 T CA -0.633 61.409 62.100 -0.096 0.000 0.977 112 T CB 2.858 71.653 68.868 -0.122 0.000 0.996 112 T HN 0.490 8.663 8.240 -0.113 0.000 0.448 113 I N 4.125 124.656 120.570 -0.065 0.000 2.328 113 I HA 0.548 nan 4.170 nan 0.000 0.287 113 I C -0.968 175.101 176.117 -0.080 0.000 1.012 113 I CA -2.245 59.035 61.300 -0.034 0.000 1.195 113 I CB 0.114 38.131 38.000 0.028 0.000 1.350 113 I HN 0.355 8.533 8.210 -0.053 0.000 0.464 114 I N 8.372 128.849 120.570 -0.155 0.000 2.404 114 I HA 0.126 nan 4.170 nan 0.000 0.293 114 I C -1.669 174.263 176.117 -0.309 0.000 0.992 114 I CA -2.272 58.894 61.300 -0.224 0.000 1.149 114 I CB 2.015 39.830 38.000 -0.307 0.000 1.315 114 I HN 0.781 8.784 8.210 -0.168 0.107 0.446 115 N N 7.921 126.480 118.700 -0.235 0.000 2.437 115 N HA 0.042 nan 4.740 nan 0.000 0.243 115 N C 0.188 175.538 175.510 -0.267 0.000 1.041 115 N CA 0.379 53.293 53.050 -0.227 0.000 0.940 115 N CB 0.418 38.846 38.487 -0.098 0.000 1.133 115 N HN 0.299 8.602 8.380 -0.129 0.000 0.506 116 V N 1.307 120.987 119.914 -0.390 0.000 3.623 116 V HA 0.355 nan 4.120 nan 0.000 0.271 116 V C -0.239 175.861 176.094 0.010 0.000 1.248 116 V CA -1.516 60.619 62.300 -0.274 0.000 1.156 116 V CB -1.553 29.904 31.823 -0.610 0.000 0.870 116 V HN -0.061 7.887 8.190 -0.403 0.000 0.453 117 G N 0.249 109.032 108.800 -0.029 0.000 2.593 117 G HA2 -0.359 nan 3.960 nan 0.000 0.237 117 G HA3 -0.359 nan 3.960 nan 0.000 0.237 117 G C -2.202 172.703 174.900 0.008 0.000 1.312 117 G CA -0.424 44.685 45.100 0.015 0.000 0.896 117 G HN -0.273 8.200 8.290 -0.086 -0.234 0.574 118 D N 1.411 121.835 120.400 0.041 0.000 2.424 118 D HA 0.132 nan 4.640 nan 0.000 0.244 118 D C -0.637 175.722 176.300 0.097 0.000 1.134 118 D CA 0.888 54.921 54.000 0.056 0.000 0.881 118 D CB 0.194 41.021 40.800 0.045 0.000 1.191 118 D HN -0.101 8.294 8.370 0.042 0.000 0.445 119 V N 1.712 121.700 119.914 0.124 0.000 2.495 119 V HA 0.661 nan 4.120 nan 0.000 0.298 119 V C -0.823 175.364 176.094 0.154 0.000 1.031 119 V CA -1.240 61.174 62.300 0.191 0.000 0.871 119 V CB 2.359 34.340 31.823 0.264 0.000 0.988 119 V HN 0.362 8.510 8.190 0.114 0.111 0.432 120 V N 1.803 121.802 119.914 0.141 0.000 2.604 120 V HA 0.779 nan 4.120 nan 0.000 0.305 120 V C -1.336 174.872 176.094 0.189 0.000 1.043 120 V CA -3.444 58.935 62.300 0.133 0.000 0.888 120 V CB 2.759 34.666 31.823 0.140 0.000 0.995 120 V HN 0.779 9.041 8.190 0.121 0.000 0.429 121 S N 4.052 119.846 115.700 0.157 0.000 2.507 121 S HA -0.021 nan 4.470 nan 0.000 0.299 121 S C -0.630 174.115 174.600 0.242 0.000 1.214 121 S CA 0.905 59.214 58.200 0.183 0.000 1.137 121 S CB 0.279 63.544 63.200 0.108 0.000 1.009 121 S HN 0.084 8.661 8.310 0.090 -0.213 0.512 122 Y N 9.334 129.702 120.300 0.114 0.000 2.458 122 Y HA 0.003 nan 4.550 nan 0.000 0.256 122 Y C -0.698 175.260 175.900 0.097 0.000 1.159 122 Y CA -0.569 57.601 58.100 0.118 0.000 1.261 122 Y CB 0.570 39.143 38.460 0.187 0.000 1.119 122 Y HN 0.724 9.237 8.280 0.388 0.000 0.524 123 G N -0.201 108.667 108.800 0.113 0.000 2.512 123 G HA2 -0.409 nan 3.960 nan 0.000 0.240 123 G HA3 -0.409 nan 3.960 nan 0.000 0.240 123 G C -1.879 173.051 174.900 0.049 0.000 1.246 123 G CA -0.355 44.762 45.100 0.029 0.000 0.919 123 G HN -0.410 7.983 8.290 0.173 0.000 0.577 124 N N 1.809 120.506 118.700 -0.005 0.000 2.498 124 N HA 0.659 nan 4.740 nan 0.000 0.287 124 N C -0.356 175.138 175.510 -0.026 0.000 1.097 124 N CA -0.326 52.723 53.050 -0.001 0.000 0.973 124 N CB 1.246 39.727 38.487 -0.011 0.000 1.153 124 N HN -0.074 8.283 8.380 -0.038 0.000 0.472 125 I N -2.504 118.041 120.570 -0.042 0.000 3.239 125 I HA 0.530 nan 4.170 nan 0.000 0.314 125 I C -2.000 174.049 176.117 -0.113 0.000 1.126 125 I CA -1.763 59.474 61.300 -0.104 0.000 0.973 125 I CB 3.639 41.480 38.000 -0.265 0.000 1.252 125 I HN 0.566 8.757 8.210 -0.031 0.000 0.463 126 L N 1.007 122.152 121.223 -0.130 0.000 2.283 126 L HA 0.532 nan 4.340 nan 0.000 0.281 126 L C -1.667 175.123 176.870 -0.134 0.000 1.033 126 L CA -1.077 53.701 54.840 -0.103 0.000 0.848 126 L CB 0.206 42.220 42.059 -0.074 0.000 1.226 126 L HN 0.194 8.337 8.230 -0.145 0.000 0.429 127 L N 6.166 127.313 121.223 -0.127 0.000 2.283 127 L HA 0.179 nan 4.340 nan 0.000 0.287 127 L C -0.020 176.793 176.870 -0.096 0.000 1.073 127 L CA -1.368 53.393 54.840 -0.133 0.000 0.822 127 L CB 0.456 42.440 42.059 -0.125 0.000 1.186 127 L HN 0.506 8.673 8.230 -0.105 0.000 0.436 128 S N 6.686 122.334 115.700 -0.087 0.000 3.549 128 S HA -0.405 nan 4.470 nan 0.000 0.366 128 S C 0.032 174.605 174.600 -0.046 0.000 1.012 128 S CA 0.550 58.713 58.200 -0.062 0.000 1.141 128 S CB -1.206 61.955 63.200 -0.065 0.000 0.910 128 S HN 1.031 9.284 8.310 -0.095 0.000 0.471 129 G N -2.108 106.664 108.800 -0.047 0.000 2.253 129 G HA2 -0.488 nan 3.960 nan 0.000 0.251 129 G HA3 -0.488 nan 3.960 nan 0.000 0.251 129 G C -0.552 174.328 174.900 -0.033 0.000 0.998 129 G CA 0.038 45.118 45.100 -0.035 0.000 0.621 129 G HN 0.531 8.788 8.290 -0.055 0.000 0.524 130 N N 3.324 122.001 118.700 -0.039 0.000 2.408 130 N HA -0.039 nan 4.740 nan 0.000 0.257 130 N C -1.049 174.438 175.510 -0.039 0.000 1.064 130 N CA -0.195 52.836 53.050 -0.032 0.000 0.952 130 N CB 0.387 38.856 38.487 -0.030 0.000 1.093 130 N HN 0.095 8.259 8.380 -0.047 0.188 0.490 131 Q N 4.660 124.443 119.800 -0.027 0.000 2.300 131 Q HA -0.010 nan 4.340 nan 0.000 0.280 131 Q C -1.024 174.958 176.000 -0.030 0.000 1.033 131 Q CA 1.010 56.797 55.803 -0.028 0.000 0.903 131 Q CB 0.654 29.386 28.738 -0.011 0.000 1.195 131 Q HN 0.490 8.749 8.270 -0.017 0.000 0.386 132 T N 7.579 122.111 114.554 -0.037 0.000 2.881 132 T HA 0.602 nan 4.350 nan 0.000 0.290 132 T C -1.931 172.766 174.700 -0.004 0.000 1.000 132 T CA -0.664 61.417 62.100 -0.031 0.000 0.978 132 T CB 2.613 71.457 68.868 -0.040 0.000 0.997 132 T HN 0.588 8.801 8.240 -0.044 0.000 0.443 133 A N 4.005 126.831 122.820 0.010 0.000 2.248 133 A HA 0.708 nan 4.320 nan 0.000 0.316 133 A C -0.804 176.829 177.584 0.082 0.000 1.101 133 A CA -1.616 50.446 52.037 0.042 0.000 0.875 133 A CB 1.401 20.426 19.000 0.041 0.000 1.207 133 A HN 0.701 8.846 8.150 -0.008 0.000 0.504 134 R N -3.664 116.900 120.500 0.106 0.000 3.251 134 R HA -0.380 nan 4.340 nan 0.000 0.249 134 R C -0.625 175.785 176.300 0.183 0.000 0.949 134 R CA 0.907 57.096 56.100 0.148 0.000 0.645 134 R CB -2.038 28.367 30.300 0.174 0.000 1.065 134 R HN 0.402 8.726 8.270 0.089 0.000 0.452 135 M N -1.180 118.543 119.600 0.205 0.000 2.120 135 M HA 0.211 nan 4.480 nan 0.000 0.354 135 M C -0.876 175.613 176.300 0.315 0.000 1.287 135 M CA -1.181 54.285 55.300 0.276 0.000 1.103 135 M CB 0.215 33.021 32.600 0.342 0.000 1.623 135 M HN -0.608 7.792 8.290 0.184 0.000 0.471 136 L N 4.359 125.747 121.223 0.274 0.000 2.276 136 L HA 0.487 nan 4.340 nan 0.000 0.286 136 L C -1.445 175.458 176.870 0.055 0.000 1.061 136 L CA -0.734 54.253 54.840 0.245 0.000 0.807 136 L CB 0.369 42.615 42.059 0.312 0.000 1.177 136 L HN 0.748 9.139 8.230 0.268 0.000 0.429 137 K N 4.600 124.949 120.400 -0.084 0.000 2.156 137 K HA 0.771 nan 4.320 nan 0.000 0.254 137 K C -1.840 174.540 176.600 -0.366 0.000 0.950 137 K CA -1.540 54.363 56.287 -0.640 0.000 0.849 137 K CB 3.348 35.306 32.500 -0.903 0.000 1.100 137 K HN 0.778 9.075 8.250 0.079 0.000 0.434 138 Y N -1.384 118.674 120.300 -0.403 0.000 2.544 138 Y HA 0.412 nan 4.550 nan 0.000 0.342 138 Y C -1.229 174.559 175.900 -0.187 0.000 1.062 138 Y CA -2.176 55.804 58.100 -0.199 0.000 1.023 138 Y CB 2.731 41.141 38.460 -0.083 0.000 1.308 138 Y HN 0.455 7.907 8.280 -1.379 0.000 0.457 139 S N 2.991 118.731 115.700 0.067 0.000 4.087 139 S HA 0.071 nan 4.470 nan 0.000 0.213 139 S C -1.522 173.146 174.600 0.114 0.000 1.415 139 S CA 0.587 58.803 58.200 0.026 0.000 0.893 139 S CB -0.879 62.322 63.200 0.002 0.000 1.529 139 S HN 0.857 9.226 8.310 0.098 0.000 0.457 140 Y N 4.516 124.847 120.300 0.051 0.000 2.457 140 Y HA 0.242 nan 4.550 nan 0.000 0.343 140 Y C -2.062 173.854 175.900 0.027 0.000 0.994 140 Y CA -2.574 55.567 58.100 0.068 0.000 1.031 140 Y CB 3.079 41.623 38.460 0.139 0.000 1.246 140 Y HN -0.303 8.025 8.280 0.177 0.058 0.449 141 P HA 0.052 nan 4.420 nan 0.000 0.232 141 P C -1.290 175.992 177.300 -0.029 0.000 1.738 141 P CA -0.527 62.464 63.100 -0.183 0.000 0.948 141 P CB -2.310 29.227 31.700 -0.272 0.000 1.943 142 T N -0.652 113.980 114.554 0.129 0.000 2.937 142 T HA -0.141 nan 4.350 nan 0.000 0.316 142 T C -0.630 173.808 174.700 -0.437 0.000 1.079 142 T CA 0.156 62.125 62.100 -0.219 0.000 1.131 142 T CB 0.688 69.479 68.868 -0.129 0.000 1.000 142 T HN -0.187 8.129 8.240 0.249 0.074 0.549 143 K N 1.119 120.895 120.400 -1.040 0.000 2.280 143 K HA 0.310 nan 4.320 nan 0.000 0.234 143 K C -0.170 176.292 176.600 -0.229 0.000 1.028 143 K CA -1.440 54.552 56.287 -0.492 0.000 0.882 143 K CB 2.258 34.559 32.500 -0.332 0.000 1.194 143 K HN 0.040 6.846 8.250 -2.406 0.000 0.458 144 S N -0.035 115.640 115.700 -0.041 0.000 2.568 144 S HA -0.187 nan 4.470 nan 0.000 0.282 144 S C 1.226 175.913 174.600 0.145 0.000 1.338 144 S CA 0.811 59.051 58.200 0.066 0.000 1.045 144 S CB 0.076 63.301 63.200 0.042 0.000 0.873 144 S HN 0.144 8.424 8.310 -0.051 0.000 0.516 145 G N 2.735 111.634 108.800 0.165 0.000 2.258 145 G HA2 -0.310 nan 3.960 nan 0.000 0.233 145 G HA3 -0.310 nan 3.960 nan 0.000 0.233 145 G C -0.480 174.586 174.900 0.277 0.000 1.006 145 G CA 0.226 45.420 45.100 0.157 0.000 0.620 145 G HN 0.255 8.628 8.290 0.138 0.000 0.511 146 Y N -0.666 119.695 120.300 0.101 0.000 2.561 146 Y HA -0.054 nan 4.550 nan 0.000 0.291 146 Y C 0.523 176.591 175.900 0.280 0.000 1.141 146 Y CA -0.283 57.887 58.100 0.115 0.000 1.303 146 Y CB -0.100 38.353 38.460 -0.011 0.000 1.015 146 Y HN -0.849 7.665 8.280 0.540 0.090 0.547 147 C N -1.606 118.004 119.300 0.517 0.000 2.634 147 C HA -0.199 nan 4.460 nan 0.000 0.418 147 C C 1.122 176.364 174.990 0.420 0.000 1.373 147 C CA 2.168 61.507 59.018 0.535 0.000 1.756 147 C CB -1.176 26.945 27.740 0.635 0.000 2.589 147 C HN -0.208 8.191 8.230 0.402 0.072 0.602 148 G N 5.596 114.610 108.800 0.357 0.000 2.232 148 G HA2 -0.307 nan 3.960 nan 0.000 0.226 148 G HA3 -0.307 nan 3.960 nan 0.000 0.226 148 G C -0.174 174.836 174.900 0.182 0.000 0.996 148 G CA -0.036 45.211 45.100 0.243 0.000 0.626 148 G HN 0.898 9.412 8.290 0.374 0.000 0.509 149 G N 0.992 109.911 108.800 0.198 0.000 2.321 149 G HA2 -0.145 nan 3.960 nan 0.000 0.237 149 G HA3 -0.145 nan 3.960 nan 0.000 0.237 149 G C -0.862 174.109 174.900 0.118 0.000 1.282 149 G CA 0.296 45.457 45.100 0.102 0.000 0.886 149 G HN -0.379 7.984 8.290 0.275 0.093 0.528 150 V N 5.461 125.413 119.914 0.064 0.000 2.372 150 V HA 0.112 nan 4.120 nan 0.000 0.261 150 V C -0.244 175.926 176.094 0.128 0.000 1.055 150 V CA -0.824 61.527 62.300 0.085 0.000 0.930 150 V CB -0.918 30.920 31.823 0.024 0.000 1.031 150 V HN 0.313 8.517 8.190 0.023 0.000 0.479 151 L N 10.103 131.382 121.223 0.093 0.000 2.462 151 L HA 0.242 nan 4.340 nan 0.000 0.272 151 L C -2.120 174.768 176.870 0.029 0.000 1.166 151 L CA 0.710 55.545 54.840 -0.008 0.000 0.880 151 L CB 0.477 42.535 42.059 -0.001 0.000 1.142 151 L HN 0.469 8.676 8.230 0.119 0.094 0.473 152 Y N 2.944 123.176 120.300 -0.113 0.000 2.725 152 Y HA 0.705 nan 4.550 nan 0.000 0.333 152 Y C -2.819 173.034 175.900 -0.078 0.000 1.242 152 Y CA -1.947 56.108 58.100 -0.076 0.000 1.059 152 Y CB 3.016 41.484 38.460 0.014 0.000 1.306 152 Y HN 0.993 8.917 8.280 -0.408 0.111 0.454 153 K N -3.021 117.287 120.400 -0.153 0.000 2.533 153 K HA 0.517 nan 4.320 nan 0.000 0.272 153 K C -1.622 174.962 176.600 -0.027 0.000 0.985 153 K CA -1.994 54.183 56.287 -0.182 0.000 0.876 153 K CB 5.129 37.525 32.500 -0.172 0.000 1.452 153 K HN 0.138 8.499 8.250 0.184 0.000 0.439 154 I N 1.177 121.668 120.570 -0.132 0.000 2.906 154 I HA -0.378 nan 4.170 nan 0.000 0.301 154 I C 0.303 175.959 176.117 -0.767 0.000 1.221 154 I CA 2.203 63.213 61.300 -0.483 0.000 1.435 154 I CB 0.289 38.145 38.000 -0.240 0.000 1.345 154 I HN 0.275 8.758 8.210 -0.093 -0.328 0.558 155 G N 6.325 114.151 108.800 -1.624 0.000 2.187 155 G HA2 -0.432 nan 3.960 nan 0.000 0.261 155 G HA3 -0.432 nan 3.960 nan 0.000 0.261 155 G C -1.323 173.377 174.900 -0.333 0.000 1.000 155 G CA 0.433 45.027 45.100 -0.842 0.000 0.718 155 G HN 0.486 6.870 8.290 -3.176 0.000 0.519 156 Q N -1.987 117.609 119.800 -0.340 0.000 2.295 156 Q HA 0.140 nan 4.340 nan 0.000 0.259 156 Q C -1.755 174.281 176.000 0.060 0.000 0.966 156 Q CA -1.260 54.511 55.803 -0.054 0.000 0.763 156 Q CB 3.337 31.998 28.738 -0.128 0.000 1.283 156 Q HN -0.111 7.769 8.270 -0.529 0.072 0.445 157 V N 6.212 126.192 119.914 0.110 0.000 2.304 157 V HA 0.195 nan 4.120 nan 0.000 0.262 157 V C -0.632 175.479 176.094 0.029 0.000 1.061 157 V CA 0.480 62.842 62.300 0.103 0.000 0.872 157 V CB -1.211 30.683 31.823 0.120 0.000 1.077 157 V HN 0.412 8.585 8.190 0.166 0.117 0.480 158 L N 4.955 126.154 121.223 -0.041 0.000 2.127 158 L HA 0.264 nan 4.340 nan 0.000 0.203 158 L C -0.130 176.760 176.870 0.033 0.000 1.080 158 L CA 1.370 56.144 54.840 -0.111 0.000 0.768 158 L CB 0.647 42.517 42.059 -0.314 0.000 0.924 158 L HN 0.153 8.374 8.230 -0.015 0.000 0.444 159 G N -5.781 103.068 108.800 0.083 0.000 2.430 159 G HA2 0.426 nan 3.960 nan 0.000 0.300 159 G HA3 0.426 nan 3.960 nan 0.000 0.300 159 G C -3.211 171.791 174.900 0.169 0.000 1.330 159 G CA 0.319 45.512 45.100 0.155 0.000 0.813 159 G HN -0.668 7.663 8.290 0.067 0.000 0.487 160 I N -5.898 114.794 120.570 0.203 0.000 2.465 160 I HA 0.745 nan 4.170 nan 0.000 0.291 160 I C -1.758 174.529 176.117 0.282 0.000 1.014 160 I CA -2.279 59.149 61.300 0.213 0.000 1.093 160 I CB 2.869 40.972 38.000 0.173 0.000 1.267 160 I HN 0.124 8.463 8.210 0.214 0.000 0.431 161 H N 7.098 126.307 119.070 0.233 0.000 2.928 161 H HA -0.102 nan 4.556 nan 0.000 0.338 161 H C 0.003 175.511 175.328 0.300 0.000 1.047 161 H CA 2.182 58.411 56.048 0.301 0.000 1.435 161 H CB 0.739 30.698 29.762 0.328 0.000 1.428 161 H HN 0.476 8.990 8.280 0.390 0.000 0.590 162 V N -0.619 119.150 119.914 -0.243 0.000 3.426 162 V HA 0.589 nan 4.120 nan 0.000 0.271 162 V C -0.827 175.181 176.094 -0.144 0.000 1.530 162 V CA -0.834 61.456 62.300 -0.016 0.000 1.021 162 V CB 1.746 33.630 31.823 0.102 0.000 0.824 162 V HN 0.339 8.259 8.190 -0.450 0.000 0.432 163 G N -0.879 107.694 108.800 -0.379 0.000 2.550 163 G HA2 0.235 nan 3.960 nan 0.000 0.293 163 G HA3 0.235 nan 3.960 nan 0.000 0.293 163 G C -2.784 172.162 174.900 0.077 0.000 1.402 163 G CA 0.103 45.130 45.100 -0.122 0.000 0.784 163 G HN -0.697 7.145 8.290 -0.745 0.000 0.482 164 G N -2.355 106.536 108.800 0.152 0.000 2.451 164 G HA2 0.117 nan 3.960 nan 0.000 0.292 164 G HA3 0.117 nan 3.960 nan 0.000 0.292 164 G C -1.968 173.014 174.900 0.137 0.000 1.427 164 G CA 0.415 45.660 45.100 0.243 0.000 0.792 164 G HN -0.146 8.181 8.290 0.062 0.000 0.498 165 N N -1.461 117.313 118.700 0.123 0.000 2.387 165 N HA 0.099 nan 4.740 nan 0.000 0.259 165 N C 0.868 176.397 175.510 0.030 0.000 1.369 165 N CA -1.059 52.029 53.050 0.063 0.000 0.867 165 N CB 1.190 39.720 38.487 0.071 0.000 1.341 165 N HN -0.037 8.425 8.380 0.138 0.000 0.495 166 G N -0.604 108.205 108.800 0.016 0.000 2.320 166 G HA2 -0.469 nan 3.960 nan 0.000 0.242 166 G HA3 -0.469 nan 3.960 nan 0.000 0.242 166 G C 0.005 174.886 174.900 -0.032 0.000 1.033 166 G CA 0.675 45.765 45.100 -0.017 0.000 0.620 166 G HN 0.157 8.465 8.290 0.030 0.000 0.517 167 R N 1.018 121.511 120.500 -0.013 0.000 2.064 167 R HA 0.283 nan 4.340 nan 0.000 0.210 167 R C 0.197 176.469 176.300 -0.047 0.000 1.221 167 R CA 0.664 56.745 56.100 -0.033 0.000 1.055 167 R CB 1.668 31.962 30.300 -0.010 0.000 0.946 167 R HN -0.080 8.304 8.270 0.012 -0.107 0.459 168 D N -2.929 117.447 120.400 -0.041 0.000 2.326 168 D HA 0.320 nan 4.640 nan 0.000 0.248 168 D C -1.123 175.059 176.300 -0.197 0.000 1.001 168 D CA -0.383 53.510 54.000 -0.178 0.000 0.961 168 D CB 2.929 43.540 40.800 -0.314 0.000 1.183 168 D HN -0.066 8.717 8.370 0.015 -0.404 0.502 169 G N -2.821 105.666 108.800 -0.522 0.000 2.482 169 G HA2 0.843 nan 3.960 nan 0.000 0.317 169 G HA3 0.843 nan 3.960 nan 0.000 0.317 169 G C -2.860 171.182 174.900 -1.430 0.000 1.241 169 G CA -0.907 43.930 45.100 -0.439 0.000 0.967 169 G HN 0.242 8.120 8.290 -0.686 0.000 0.482 170 F N -0.101 119.581 119.950 -0.447 0.000 2.547 170 F HA 0.606 nan 4.527 nan 0.000 0.316 170 F C -1.753 173.992 175.800 -0.091 0.000 1.121 170 F CA -1.626 56.156 58.000 -0.363 0.000 0.911 170 F CB 4.377 43.248 39.000 -0.215 0.000 1.179 170 F HN 0.644 8.933 8.300 -0.018 0.000 0.443 171 S N 2.483 118.322 115.700 0.232 0.000 2.482 171 S HA 0.723 nan 4.470 nan 0.000 0.303 171 S C -1.623 173.125 174.600 0.247 0.000 1.091 171 S CA -1.379 57.006 58.200 0.309 0.000 1.057 171 S CB 2.608 66.056 63.200 0.413 0.000 1.031 171 S HN 0.790 9.089 8.310 0.168 0.112 0.485 172 A N 5.309 128.255 122.820 0.209 0.000 2.451 172 A HA 0.326 nan 4.320 nan 0.000 0.266 172 A C -0.889 176.834 177.584 0.232 0.000 1.119 172 A CA -0.799 51.356 52.037 0.197 0.000 0.786 172 A CB 0.321 19.418 19.000 0.163 0.000 1.061 172 A HN 0.939 9.210 8.150 0.201 0.000 0.503 173 M N 4.464 124.208 119.600 0.240 0.000 2.260 173 M HA -0.159 nan 4.480 nan 0.000 0.348 173 M C -0.975 175.480 176.300 0.259 0.000 1.342 173 M CA 1.690 57.130 55.300 0.234 0.000 1.040 173 M CB 0.822 33.550 32.600 0.214 0.000 1.810 173 M HN -0.178 8.249 8.290 0.227 0.000 0.453 174 L N 4.945 126.281 121.223 0.188 0.000 2.272 174 L HA 0.264 nan 4.340 nan 0.000 0.289 174 L C -1.293 175.545 176.870 -0.054 0.000 1.032 174 L CA -0.825 54.132 54.840 0.196 0.000 0.810 174 L CB 0.393 42.612 42.059 0.267 0.000 1.205 174 L HN 0.128 8.450 8.230 0.154 0.000 0.422 175 L N 0.903 121.801 121.223 -0.542 0.000 2.329 175 L HA 0.307 nan 4.340 nan 0.000 0.279 175 L C 0.346 176.978 176.870 -0.397 0.000 1.014 175 L CA -1.455 53.031 54.840 -0.590 0.000 0.814 175 L CB 2.097 43.601 42.059 -0.924 0.000 1.257 175 L HN 0.135 7.724 8.230 -1.067 0.000 0.424 176 R N 5.066 125.492 120.500 -0.124 0.000 2.103 176 R HA -0.451 nan 4.340 nan 0.000 0.242 176 R C 1.776 178.050 176.300 -0.042 0.000 1.142 176 R CA 4.408 60.517 56.100 0.015 0.000 0.960 176 R CB 0.106 30.405 30.300 -0.001 0.000 0.858 176 R HN 0.786 8.997 8.270 -0.097 0.000 0.439 177 S N -2.404 113.221 115.700 -0.126 0.000 2.469 177 S HA -0.215 nan 4.470 nan 0.000 0.238 177 S C 2.021 176.586 174.600 -0.059 0.000 0.998 177 S CA 2.830 60.982 58.200 -0.079 0.000 0.957 177 S CB -0.783 62.391 63.200 -0.045 0.000 0.764 177 S HN 0.154 8.368 8.310 -0.160 0.000 0.514 178 Y N 0.610 120.700 120.300 -0.350 0.000 2.395 178 Y HA -0.218 nan 4.550 nan 0.000 0.293 178 Y C 0.749 176.154 175.900 -0.825 0.000 1.123 178 Y CA 0.652 58.367 58.100 -0.642 0.000 1.227 178 Y CB 0.605 38.431 38.460 -1.058 0.000 1.012 178 Y HN -0.473 7.419 8.280 -0.380 0.160 0.552 179 F N -2.595 117.405 119.950 0.083 0.000 2.983 179 F HA 0.333 nan 4.527 nan 0.000 0.307 179 F C -1.428 174.263 175.800 -0.182 0.000 1.218 179 F CA -0.877 57.108 58.000 -0.025 0.000 1.323 179 F CB -0.900 38.103 39.000 0.004 0.000 0.989 179 F HN -0.430 7.574 8.300 -0.250 0.147 0.509 180 T N 0.000 114.514 114.554 -0.066 0.000 3.816 180 T HA 0.000 nan 4.350 nan 0.000 0.228 180 T CA 0.000 62.040 62.100 -0.100 0.000 1.349 180 T CB 0.000 68.824 68.868 -0.073 0.000 0.612 180 T HN 0.000 8.093 8.240 -0.099 0.088 0.658