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 2c38_1_P DATA FIRST_RESID 1 DATA SEQUENCE MREMLQVERP KLILDDGKRT DGRKPDELRS IKIELGVLKN ADGSAIFEMG DATA SEQUENCE NTKAIAAVYG PKEMHPRHLS LPDRAVLRVR YHMTPFSTDE RKNPAPSRRE DATA SEQUENCE IELSKVIREA LESAVLVELF PRTAIDVFTE ILQADAGSRL VSLMAASLAL DATA SEQUENCE ADAGIPMRDL IAGVAVGKAD GVIILDLNET EDMWGEADMP IAMMPSLNQV DATA SEQUENCE TLFQLNGSMT PDEFRQAFDL AVKGINIIYN LEREALKSKY VEFKEEGV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 R N 3.158 123.658 120.500 0.001 0.000 2.561 2 R HA 0.562 4.902 4.340 0.000 0.000 0.266 2 R C -1.233 175.068 176.300 0.001 0.000 1.091 2 R CA -0.626 55.475 56.100 0.001 0.000 0.927 2 R CB 1.118 31.419 30.300 0.002 0.000 1.240 2 R HN 0.784 nan 8.270 nan 0.000 0.449 3 E N 2.293 122.494 120.200 0.001 0.000 2.766 3 E HA 0.227 4.577 4.350 0.000 0.000 0.261 3 E C 0.057 176.657 176.600 -0.000 0.000 1.427 3 E CA -0.249 56.151 56.400 -0.000 0.000 1.085 3 E CB 0.356 30.056 29.700 -0.000 0.000 1.074 3 E HN 0.522 nan 8.360 nan 0.000 0.651 4 M N 1.976 121.575 119.600 -0.001 0.000 2.043 4 M HA 0.359 4.839 4.480 0.000 0.000 0.322 4 M C -0.755 175.543 176.300 -0.003 0.000 0.962 4 M CA -0.490 54.809 55.300 -0.002 0.000 0.927 4 M CB -0.106 32.493 32.600 -0.002 0.000 1.466 4 M HN 0.482 nan 8.290 nan 0.000 0.412 5 L N 0.965 122.186 121.223 -0.004 0.000 2.798 5 L HA 0.797 5.137 4.340 0.000 0.000 0.230 5 L C -0.011 176.854 176.870 -0.008 0.000 1.868 5 L CA -0.783 54.054 54.840 -0.005 0.000 2.126 5 L CB 0.743 42.800 42.059 -0.004 0.000 2.569 5 L HN 0.723 nan 8.230 nan 0.000 0.592 6 Q N -1.025 118.769 119.800 -0.010 0.000 2.991 6 Q HA 0.605 4.945 4.340 0.000 0.000 0.322 6 Q C -1.025 174.966 176.000 -0.015 0.000 0.978 6 Q CA -0.951 54.843 55.803 -0.015 0.000 0.787 6 Q CB 2.440 31.166 28.738 -0.021 0.000 1.492 6 Q HN 0.529 nan 8.270 nan 0.000 0.498 7 V N -0.753 119.148 119.914 -0.022 0.000 3.613 7 V HA 0.740 4.860 4.120 0.000 0.000 0.283 7 V C -0.318 175.755 176.094 -0.036 0.000 1.052 7 V CA 0.150 62.437 62.300 -0.022 0.000 0.937 7 V CB 1.115 32.924 31.823 -0.022 0.000 1.241 7 V HN 0.932 nan 8.190 nan 0.000 0.429 8 E N -0.762 119.412 120.200 -0.043 0.000 2.829 8 E HA 0.660 5.010 4.350 0.000 0.000 0.350 8 E C -0.357 176.167 176.600 -0.125 0.000 1.119 8 E CA 0.093 56.451 56.400 -0.071 0.000 0.764 8 E CB 1.047 30.729 29.700 -0.030 0.000 1.576 8 E HN 1.280 nan 8.360 nan 0.000 0.379 9 R N 0.924 121.271 120.500 -0.255 0.000 2.604 9 R HA 0.834 5.174 4.340 0.000 0.000 0.261 9 R C -3.025 172.906 176.300 -0.615 0.000 1.080 9 R CA -1.089 54.661 56.100 -0.583 0.000 0.917 9 R CB -0.416 29.719 30.300 -0.274 0.000 1.252 9 R HN 0.335 nan 8.270 nan 0.000 0.456 10 P HA 0.118 nan 4.420 nan 0.000 0.265 10 P C -0.733 176.365 177.300 -0.338 0.000 1.187 10 P CA -0.264 62.510 63.100 -0.543 0.000 0.766 10 P CB 0.586 31.940 31.700 -0.576 0.000 0.820 11 K N 2.512 122.798 120.400 -0.190 0.000 2.401 11 K HA 0.125 4.445 4.320 0.000 0.000 0.278 11 K C 0.959 177.521 176.600 -0.065 0.000 1.018 11 K CA 0.178 56.402 56.287 -0.105 0.000 0.981 11 K CB 0.488 32.944 32.500 -0.073 0.000 0.933 11 K HN 0.477 nan 8.250 nan 0.000 0.477 12 L N 2.389 123.597 121.223 -0.026 0.000 2.470 12 L HA 0.177 4.517 4.340 0.000 0.000 0.219 12 L C 0.496 177.375 176.870 0.014 0.000 1.071 12 L CA 0.212 55.058 54.840 0.011 0.000 0.850 12 L CB 0.332 42.418 42.059 0.045 0.000 1.040 12 L HN 0.400 nan 8.230 nan 0.000 0.475 13 I N 1.504 122.078 120.570 0.007 0.000 2.354 13 I HA 0.294 4.464 4.170 0.000 0.000 0.286 13 I C 0.184 176.301 176.117 -0.001 0.000 1.007 13 I CA -0.062 61.243 61.300 0.008 0.000 1.167 13 I CB 1.098 39.105 38.000 0.011 0.000 1.320 13 I HN 0.055 nan 8.210 nan 0.000 0.458 14 L N 3.296 124.519 121.223 -0.000 0.000 2.783 14 L HA 0.496 4.836 4.340 0.000 0.000 0.205 14 L C 0.361 177.229 176.870 -0.003 0.000 1.985 14 L CA -0.862 53.975 54.840 -0.005 0.000 2.546 14 L CB 0.152 42.208 42.059 -0.006 0.000 2.829 14 L HN 0.344 nan 8.230 nan 0.000 0.614 15 D N -0.097 120.301 120.400 -0.003 0.000 2.372 15 D HA 0.091 4.731 4.640 0.000 0.000 0.243 15 D C -0.293 176.007 176.300 0.000 0.000 1.121 15 D CA 0.254 54.252 54.000 -0.002 0.000 0.898 15 D CB 0.329 41.127 40.800 -0.004 0.000 1.202 15 D HN 0.396 nan 8.370 nan 0.000 0.428 16 D N 1.360 121.760 120.400 0.000 0.000 3.824 16 D HA -0.185 4.455 4.640 0.000 0.000 0.275 16 D C 1.014 177.316 176.300 0.004 0.000 2.108 16 D CA 1.216 55.217 54.000 0.002 0.000 1.125 16 D CB -0.716 40.086 40.800 0.002 0.000 0.951 16 D HN 0.579 nan 8.370 nan 0.000 1.140 17 G N -0.088 108.716 108.800 0.006 0.000 2.708 17 G HA2 -0.071 3.889 3.960 0.000 0.000 0.210 17 G HA3 -0.071 3.889 3.960 0.000 0.000 0.210 17 G C 0.576 175.482 174.900 0.010 0.000 1.141 17 G CA 0.775 45.880 45.100 0.008 0.000 0.788 17 G HN 0.248 nan 8.290 nan 0.000 0.531 18 K N 0.281 120.686 120.400 0.009 0.000 2.118 18 K HA 0.443 4.763 4.320 0.000 0.000 0.264 18 K C 0.728 177.336 176.600 0.012 0.000 1.000 18 K CA -0.545 55.748 56.287 0.011 0.000 0.929 18 K CB 1.230 33.735 32.500 0.008 0.000 1.021 18 K HN 0.064 nan 8.250 nan 0.000 0.463 19 R N -0.258 120.252 120.500 0.017 0.000 2.584 19 R HA 0.081 4.421 4.340 0.000 0.000 0.253 19 R C 1.588 177.899 176.300 0.019 0.000 1.251 19 R CA 0.007 56.119 56.100 0.022 0.000 1.129 19 R CB 0.144 30.462 30.300 0.030 0.000 1.239 19 R HN 0.781 nan 8.270 nan 0.000 0.595 20 T N -1.293 113.276 114.554 0.025 0.000 2.833 20 T HA -0.146 4.204 4.350 0.000 0.000 0.269 20 T C 1.053 175.767 174.700 0.023 0.000 1.054 20 T CA 1.520 63.633 62.100 0.022 0.000 1.135 20 T CB -0.305 68.583 68.868 0.032 0.000 0.869 20 T HN 0.689 nan 8.240 nan 0.000 0.466 21 D N 0.838 121.255 120.400 0.027 0.000 2.328 21 D HA 0.276 4.916 4.640 0.000 0.000 0.221 21 D C 1.500 177.810 176.300 0.018 0.000 1.072 21 D CA 0.301 54.316 54.000 0.025 0.000 0.850 21 D CB -0.657 40.162 40.800 0.032 0.000 0.922 21 D HN 0.580 nan 8.370 nan 0.000 0.516 22 G N 0.434 109.244 108.800 0.015 0.000 2.143 22 G HA2 -0.312 3.648 3.960 0.000 0.000 0.249 22 G HA3 -0.312 3.648 3.960 0.000 0.000 0.249 22 G C 0.178 175.085 174.900 0.011 0.000 0.981 22 G CA -0.215 44.891 45.100 0.010 0.000 0.665 22 G HN 0.438 nan 8.290 nan 0.000 0.528 23 R N 0.384 120.894 120.500 0.018 0.000 2.459 23 R HA 0.477 4.817 4.340 0.000 0.000 0.281 23 R C 0.729 177.042 176.300 0.021 0.000 1.050 23 R CA -0.491 55.621 56.100 0.021 0.000 1.055 23 R CB 0.825 31.143 30.300 0.030 0.000 1.045 23 R HN 0.214 nan 8.270 nan 0.000 0.495 24 K N 2.473 122.886 120.400 0.021 0.000 2.180 24 K HA 0.045 4.365 4.320 0.000 0.000 0.251 24 K C -1.599 175.017 176.600 0.026 0.000 1.014 24 K CA -1.386 54.913 56.287 0.021 0.000 0.913 24 K CB 0.424 32.935 32.500 0.019 0.000 1.008 24 K HN 0.267 nan 8.250 nan 0.000 0.490 25 P HA -0.189 nan 4.420 nan 0.000 0.220 25 P C -0.049 177.269 177.300 0.030 0.000 1.144 25 P CA 1.403 64.520 63.100 0.027 0.000 0.800 25 P CB 0.108 31.822 31.700 0.024 0.000 0.772 26 D N -1.581 118.837 120.400 0.030 0.000 2.643 26 D HA 0.063 4.703 4.640 0.000 0.000 0.244 26 D C -0.210 176.118 176.300 0.046 0.000 1.257 26 D CA -0.068 53.952 54.000 0.034 0.000 0.831 26 D CB -0.066 40.751 40.800 0.027 0.000 1.043 26 D HN 0.169 nan 8.370 nan 0.000 0.488 27 E N 0.659 120.890 120.200 0.052 0.000 2.187 27 E HA 0.413 4.763 4.350 0.000 0.000 0.268 27 E C -0.189 176.465 176.600 0.090 0.000 0.896 27 E CA -0.857 55.585 56.400 0.070 0.000 0.766 27 E CB 2.698 32.429 29.700 0.052 0.000 1.142 27 E HN 0.129 nan 8.360 nan 0.000 0.408 28 L N 2.625 123.933 121.223 0.141 0.000 2.418 28 L HA 0.336 4.676 4.340 0.000 0.000 0.265 28 L C 0.948 177.924 176.870 0.176 0.000 1.143 28 L CA -0.330 54.613 54.840 0.172 0.000 0.809 28 L CB 0.486 42.690 42.059 0.241 0.000 1.124 28 L HN 0.354 nan 8.230 nan 0.000 0.456 29 R N 0.328 120.920 120.500 0.154 0.000 2.726 29 R HA 0.165 4.505 4.340 0.000 0.000 0.272 29 R C 0.047 176.457 176.300 0.183 0.000 1.097 29 R CA -0.462 55.716 56.100 0.131 0.000 1.198 29 R CB 0.564 30.930 30.300 0.109 0.000 1.114 29 R HN 0.733 nan 8.270 nan 0.000 0.550 30 S N 0.983 116.751 115.700 0.114 0.000 2.516 30 S HA 0.176 4.646 4.470 0.000 0.000 0.282 30 S C 0.254 174.959 174.600 0.175 0.000 1.286 30 S CA -0.390 57.875 58.200 0.108 0.000 1.066 30 S CB 0.025 63.237 63.200 0.021 0.000 0.884 30 S HN 0.329 nan 8.310 nan 0.000 0.491 31 I N 2.671 123.405 120.570 0.274 0.000 2.412 31 I HA 0.479 4.649 4.170 0.000 0.000 0.296 31 I C 0.188 176.303 176.117 -0.003 0.000 0.987 31 I CA -0.406 60.983 61.300 0.148 0.000 1.180 31 I CB 1.621 39.695 38.000 0.123 0.000 1.340 31 I HN 0.646 nan 8.210 nan 0.000 0.455 32 K N 7.560 127.875 120.400 -0.142 0.000 2.565 32 K HA 0.638 4.958 4.320 0.000 0.000 0.249 32 K C -1.776 174.619 176.600 -0.342 0.000 0.958 32 K CA -0.449 55.714 56.287 -0.206 0.000 0.806 32 K CB 1.605 34.058 32.500 -0.078 0.000 1.194 32 K HN 0.540 nan 8.250 nan 0.000 0.434 33 I N 3.413 123.749 120.570 -0.391 0.000 2.608 33 I HA 0.369 4.539 4.170 0.000 0.000 0.295 33 I C -0.816 175.230 176.117 -0.120 0.000 1.049 33 I CA -0.707 60.375 61.300 -0.364 0.000 1.063 33 I CB 2.225 39.941 38.000 -0.474 0.000 1.248 33 I HN 0.636 nan 8.210 nan 0.000 0.424 34 E N 5.568 125.781 120.200 0.020 0.000 2.321 34 E HA 0.632 4.982 4.350 0.000 0.000 0.278 34 E C -1.938 174.709 176.600 0.077 0.000 0.902 34 E CA -0.902 55.583 56.400 0.142 0.000 0.758 34 E CB 2.299 32.180 29.700 0.301 0.000 1.213 34 E HN 0.205 nan 8.360 nan 0.000 0.426 35 L N 1.208 122.470 121.223 0.065 0.000 2.365 35 L HA 0.598 4.938 4.340 0.000 0.000 0.267 35 L C 1.236 178.122 176.870 0.027 0.000 1.033 35 L CA 0.747 55.611 54.840 0.041 0.000 0.802 35 L CB 1.112 43.189 42.059 0.030 0.000 1.267 35 L HN 0.966 nan 8.230 nan 0.000 0.457 36 G N 0.543 109.351 108.800 0.012 0.000 2.356 36 G HA2 -0.222 3.738 3.960 0.000 0.000 0.296 36 G HA3 -0.222 3.738 3.960 0.000 0.000 0.296 36 G C 0.681 175.580 174.900 -0.001 0.000 1.022 36 G CA 0.641 45.741 45.100 -0.001 0.000 0.961 36 G HN 0.559 nan 8.290 nan 0.000 0.510 37 V N -0.723 119.195 119.914 0.007 0.000 3.052 37 V HA 0.379 4.499 4.120 0.000 0.000 0.254 37 V C 1.313 177.410 176.094 0.005 0.000 1.100 37 V CA 1.100 63.404 62.300 0.007 0.000 1.112 37 V CB 0.009 31.844 31.823 0.021 0.000 0.738 37 V HN 0.412 nan 8.190 nan 0.000 0.469 38 L N 0.541 121.765 121.223 0.002 0.000 2.282 38 L HA 0.418 4.758 4.340 0.000 0.000 0.288 38 L C 1.108 177.975 176.870 -0.006 0.000 1.033 38 L CA -0.545 54.297 54.840 0.003 0.000 0.807 38 L CB 1.456 43.520 42.059 0.007 0.000 1.209 38 L HN -0.060 nan 8.230 nan 0.000 0.423 39 K N 1.336 121.739 120.400 0.005 0.000 2.026 39 K HA -0.083 4.237 4.320 0.000 0.000 0.208 39 K C 1.536 178.143 176.600 0.012 0.000 1.048 39 K CA 1.551 57.842 56.287 0.006 0.000 0.929 39 K CB -0.013 32.494 32.500 0.011 0.000 0.713 39 K HN 0.492 nan 8.250 nan 0.000 0.439 40 N N 0.070 118.792 118.700 0.037 0.000 2.416 40 N HA 0.035 4.775 4.740 0.000 0.000 0.177 40 N C 0.147 175.710 175.510 0.089 0.000 1.036 40 N CA 0.366 53.466 53.050 0.084 0.000 0.901 40 N CB 0.158 38.719 38.487 0.124 0.000 0.976 40 N HN 0.113 nan 8.380 nan 0.000 0.444 41 A N 0.983 123.763 122.820 -0.067 0.000 2.366 41 A HA 0.082 4.402 4.320 0.000 0.000 0.249 41 A C 0.783 178.174 177.584 -0.322 0.000 1.084 41 A CA -0.113 51.638 52.037 -0.476 0.000 0.794 41 A CB 0.475 19.226 19.000 -0.416 0.000 1.034 41 A HN 0.035 nan 8.150 nan 0.000 0.491 42 D N 0.231 120.375 120.400 -0.428 0.000 2.234 42 D HA 0.156 4.796 4.640 0.000 0.000 0.205 42 D C 0.808 177.017 176.300 -0.152 0.000 0.962 42 D CA 1.778 55.660 54.000 -0.197 0.000 0.855 42 D CB 0.222 40.935 40.800 -0.146 0.000 0.951 42 D HN 0.700 nan 8.370 nan 0.000 0.500 43 G N -0.548 108.140 108.800 -0.187 0.000 2.746 43 G HA2 0.502 4.462 3.960 0.000 0.000 0.297 43 G HA3 0.502 4.462 3.960 0.000 0.000 0.297 43 G C -1.147 173.694 174.900 -0.098 0.000 1.426 43 G CA -0.442 44.593 45.100 -0.107 0.000 0.989 43 G HN 0.034 nan 8.290 nan 0.000 0.520 44 S N -0.740 114.933 115.700 -0.045 0.000 2.588 44 S HA 0.953 5.424 4.470 0.000 0.000 0.275 44 S C -0.559 174.055 174.600 0.022 0.000 1.130 44 S CA -0.441 57.751 58.200 -0.013 0.000 0.855 44 S CB 2.143 65.334 63.200 -0.015 0.000 1.116 44 S HN 2.308 nan 8.310 nan 0.000 0.472 45 A N 1.146 123.997 122.820 0.050 0.000 2.577 45 A HA 0.719 5.039 4.320 0.000 0.000 0.297 45 A C -1.440 176.206 177.584 0.104 0.000 1.060 45 A CA -0.725 51.359 52.037 0.077 0.000 0.697 45 A CB 0.830 19.889 19.000 0.098 0.000 1.281 45 A HN 0.833 nan 8.150 nan 0.000 0.402 46 I N 1.616 122.248 120.570 0.103 0.000 2.377 46 I HA 0.490 4.660 4.170 0.000 0.000 0.293 46 I C -0.885 175.320 176.117 0.146 0.000 0.987 46 I CA -0.360 61.015 61.300 0.124 0.000 1.185 46 I CB 1.544 39.603 38.000 0.098 0.000 1.341 46 I HN 0.668 nan 8.210 nan 0.000 0.455 47 F N 5.234 125.216 119.950 0.052 0.000 2.507 47 F HA 0.468 4.995 4.527 0.000 0.000 0.325 47 F C -0.479 175.351 175.800 0.050 0.000 1.116 47 F CA -0.369 57.659 58.000 0.047 0.000 0.930 47 F CB 1.501 40.526 39.000 0.042 0.000 1.146 47 F HN 0.416 nan 8.300 nan 0.000 0.447 48 E N 6.985 127.365 120.200 0.300 0.000 2.241 48 E HA 0.357 4.707 4.350 0.000 0.000 0.263 48 E C -1.065 175.720 176.600 0.309 0.000 0.882 48 E CA -0.748 55.811 56.400 0.266 0.000 0.769 48 E CB 2.555 32.327 29.700 0.120 0.000 1.185 48 E HN 0.534 nan 8.360 nan 0.000 0.415 49 M N 2.464 122.249 119.600 0.310 0.000 2.125 49 M HA 0.317 4.797 4.480 0.000 0.000 0.321 49 M C 0.774 177.166 176.300 0.152 0.000 0.983 49 M CA -0.094 55.351 55.300 0.242 0.000 0.934 49 M CB 1.513 34.250 32.600 0.227 0.000 1.542 49 M HN 0.898 nan 8.290 nan 0.000 0.424 50 G N 3.804 112.680 108.800 0.127 0.000 2.665 50 G HA2 -0.353 3.607 3.960 0.000 0.000 0.326 50 G HA3 -0.353 3.607 3.960 0.000 0.000 0.326 50 G C 0.510 175.461 174.900 0.086 0.000 1.231 50 G CA 0.715 45.870 45.100 0.092 0.000 0.992 50 G HN 0.731 nan 8.290 nan 0.000 0.549 51 N N 1.305 120.051 118.700 0.077 0.000 2.236 51 N HA 0.163 4.903 4.740 0.000 0.000 0.196 51 N C 0.345 175.902 175.510 0.078 0.000 1.114 51 N CA 0.919 54.013 53.050 0.072 0.000 0.859 51 N CB 0.421 38.944 38.487 0.060 0.000 0.982 51 N HN 0.524 nan 8.380 nan 0.000 0.493 52 T N 1.655 116.261 114.554 0.087 0.000 2.737 52 T HA 0.277 4.627 4.350 0.000 0.000 0.296 52 T C 0.210 174.979 174.700 0.114 0.000 0.922 52 T CA -0.033 62.118 62.100 0.086 0.000 1.079 52 T CB 0.796 69.710 68.868 0.076 0.000 0.892 52 T HN -0.041 nan 8.240 nan 0.000 0.514 53 K N 2.069 122.530 120.400 0.102 0.000 2.545 53 K HA 0.683 5.003 4.320 0.000 0.000 0.252 53 K C -0.825 175.835 176.600 0.100 0.000 0.948 53 K CA -0.720 55.639 56.287 0.121 0.000 0.827 53 K CB 2.263 34.828 32.500 0.108 0.000 1.128 53 K HN 0.628 nan 8.250 nan 0.000 0.429 54 A N 3.501 126.394 122.820 0.122 0.000 2.355 54 A HA 0.740 5.060 4.320 0.000 0.000 0.324 54 A C -1.150 176.501 177.584 0.112 0.000 1.117 54 A CA -0.821 51.268 52.037 0.088 0.000 0.785 54 A CB 0.941 19.983 19.000 0.069 0.000 1.254 54 A HN 0.830 nan 8.150 nan 0.000 0.453 55 I N 1.089 121.710 120.570 0.086 0.000 2.465 55 I HA 0.707 4.877 4.170 0.000 0.000 0.291 55 I C -0.155 176.018 176.117 0.094 0.000 1.014 55 I CA -0.581 60.776 61.300 0.095 0.000 1.093 55 I CB 1.689 39.741 38.000 0.086 0.000 1.267 55 I HN 0.773 nan 8.210 nan 0.000 0.431 56 A N 6.114 128.992 122.820 0.098 0.000 2.355 56 A HA 0.916 5.236 4.320 0.000 0.000 0.317 56 A C -1.052 176.582 177.584 0.083 0.000 1.094 56 A CA -0.468 51.628 52.037 0.098 0.000 0.764 56 A CB 1.496 20.547 19.000 0.085 0.000 1.230 56 A HN 0.858 nan 8.150 nan 0.000 0.448 57 A N 1.658 124.547 122.820 0.116 0.000 2.355 57 A HA 0.738 5.058 4.320 0.000 0.000 0.317 57 A C -0.869 176.741 177.584 0.044 0.000 1.094 57 A CA -0.484 51.586 52.037 0.056 0.000 0.764 57 A CB 1.312 20.383 19.000 0.118 0.000 1.230 57 A HN 1.133 nan 8.150 nan 0.000 0.448 58 V N 1.945 121.772 119.914 -0.145 0.000 2.555 58 V HA 0.390 4.510 4.120 0.000 0.000 0.302 58 V C -1.403 174.468 176.094 -0.371 0.000 1.038 58 V CA -0.318 61.905 62.300 -0.129 0.000 0.887 58 V CB 1.495 33.262 31.823 -0.094 0.000 0.991 58 V HN 0.787 nan 8.190 nan 0.000 0.434 59 Y N 2.634 122.966 120.300 0.055 0.000 2.464 59 Y HA 0.575 5.125 4.550 0.000 0.000 0.326 59 Y C 1.080 176.969 175.900 -0.019 0.000 0.969 59 Y CA -0.382 57.744 58.100 0.043 0.000 1.270 59 Y CB 1.488 40.011 38.460 0.106 0.000 1.103 59 Y HN 0.796 nan 8.280 nan 0.000 0.491 60 G N 3.801 112.611 108.800 0.017 0.000 2.771 60 G HA2 0.084 4.044 3.960 0.000 0.000 0.242 60 G HA3 0.084 4.044 3.960 0.000 0.000 0.242 60 G C -2.564 172.277 174.900 -0.097 0.000 1.233 60 G CA -1.061 43.992 45.100 -0.078 0.000 0.858 60 G HN 0.342 nan 8.290 nan 0.000 0.591 61 P HA 0.119 nan 4.420 nan 0.000 0.258 61 P C -0.335 176.917 177.300 -0.080 0.000 1.187 61 P CA 0.727 63.675 63.100 -0.253 0.000 0.767 61 P CB 0.143 31.479 31.700 -0.608 0.000 0.770 62 K N 1.691 122.076 120.400 -0.025 0.000 2.477 62 K HA 0.482 4.802 4.320 0.000 0.000 0.255 62 K C -0.595 176.017 176.600 0.020 0.000 0.952 62 K CA -1.062 55.232 56.287 0.012 0.000 0.826 62 K CB 2.040 34.555 32.500 0.026 0.000 1.331 62 K HN 0.187 nan 8.250 nan 0.000 0.437 63 E N 1.098 121.314 120.200 0.026 0.000 2.428 63 E HA 0.027 4.377 4.350 0.000 0.000 0.257 63 E C -0.582 176.027 176.600 0.015 0.000 1.197 63 E CA -0.060 56.355 56.400 0.025 0.000 0.974 63 E CB 0.515 30.231 29.700 0.026 0.000 0.976 63 E HN 0.373 nan 8.360 nan 0.000 0.463 64 M N 0.931 120.536 119.600 0.009 0.000 2.157 64 M HA 0.140 4.620 4.480 0.000 0.000 0.354 64 M C 1.230 177.528 176.300 -0.003 0.000 1.170 64 M CA 0.198 55.496 55.300 -0.003 0.000 1.060 64 M CB 1.118 33.706 32.600 -0.019 0.000 1.615 64 M HN 0.847 nan 8.290 nan 0.000 0.460 65 H N 2.604 121.671 119.070 -0.004 0.000 2.319 65 H HA 0.039 4.595 4.556 0.000 0.000 0.299 65 H C -1.394 173.936 175.328 0.003 0.000 1.092 65 H CA 1.086 57.135 56.048 0.000 0.000 1.302 65 H CB -2.234 27.527 29.762 -0.001 0.000 1.373 65 H HN 0.577 nan 8.280 nan 0.000 0.497 66 P HA 0.282 nan 4.420 nan 0.000 0.288 66 P C 0.446 177.714 177.300 -0.053 0.000 1.363 66 P CA -0.471 62.617 63.100 -0.020 0.000 0.837 66 P CB 1.396 33.053 31.700 -0.071 0.000 0.981 67 R N 2.286 122.803 120.500 0.028 0.000 2.094 67 R HA -0.176 4.164 4.340 0.000 0.000 0.239 67 R C 2.074 178.384 176.300 0.016 0.000 1.137 67 R CA 1.878 57.998 56.100 0.034 0.000 0.943 67 R CB -0.627 29.714 30.300 0.069 0.000 0.850 67 R HN 0.693 nan 8.270 nan 0.000 0.433 68 H N -0.289 118.787 119.070 0.010 0.000 2.518 68 H HA -0.066 4.490 4.556 0.000 0.000 0.289 68 H C 1.822 177.156 175.328 0.010 0.000 1.051 68 H CA 0.874 56.928 56.048 0.009 0.000 1.280 68 H CB -0.382 29.385 29.762 0.007 0.000 1.380 68 H HN 0.222 nan 8.280 nan 0.000 0.566 69 L N 1.961 122.855 121.223 -0.548 0.000 2.492 69 L HA -0.006 4.334 4.340 0.000 0.000 0.223 69 L C 1.215 177.997 176.870 -0.146 0.000 1.132 69 L CA 0.167 54.783 54.840 -0.373 0.000 0.850 69 L CB 0.007 41.834 42.059 -0.386 0.000 0.966 69 L HN 0.261 nan 8.230 nan 0.000 0.454 70 S N -0.334 115.310 115.700 -0.094 0.000 2.617 70 S HA 0.360 4.830 4.470 0.000 0.000 0.255 70 S C -0.228 174.364 174.600 -0.014 0.000 1.318 70 S CA -0.486 57.693 58.200 -0.036 0.000 0.978 70 S CB 0.830 64.022 63.200 -0.013 0.000 0.961 70 S HN 0.091 nan 8.310 nan 0.000 0.582 71 L N 1.124 122.348 121.223 0.003 0.000 2.365 71 L HA 0.407 4.747 4.340 0.000 0.000 0.273 71 L C -1.577 175.304 176.870 0.019 0.000 1.000 71 L CA -2.413 52.434 54.840 0.011 0.000 0.819 71 L CB 2.569 44.636 42.059 0.013 0.000 1.284 71 L HN 0.517 nan 8.230 nan 0.000 0.418 72 P HA -0.127 nan 4.420 nan 0.000 0.225 72 P C 0.136 177.445 177.300 0.016 0.000 1.148 72 P CA 1.245 64.356 63.100 0.017 0.000 0.779 72 P CB 0.301 32.010 31.700 0.015 0.000 0.780 73 D N -3.024 117.385 120.400 0.016 0.000 2.497 73 D HA 0.076 4.716 4.640 0.000 0.000 0.256 73 D C 0.521 176.831 176.300 0.016 0.000 1.273 73 D CA -0.084 53.922 54.000 0.010 0.000 0.812 73 D CB 0.459 41.261 40.800 0.003 0.000 1.190 73 D HN 0.081 nan 8.370 nan 0.000 0.524 74 R N 0.358 120.876 120.500 0.030 0.000 2.854 74 R HA 0.748 5.088 4.340 0.000 0.000 0.271 74 R C -0.700 175.642 176.300 0.071 0.000 0.994 74 R CA -0.844 55.283 56.100 0.046 0.000 0.945 74 R CB 2.221 32.541 30.300 0.033 0.000 1.194 74 R HN 0.038 nan 8.270 nan 0.000 0.476 75 A N 1.360 124.244 122.820 0.106 0.000 2.340 75 A HA 0.388 4.708 4.320 0.000 0.000 0.268 75 A C -0.150 177.463 177.584 0.048 0.000 1.100 75 A CA -0.426 51.670 52.037 0.099 0.000 0.803 75 A CB 0.687 19.773 19.000 0.144 0.000 1.043 75 A HN 0.374 nan 8.150 nan 0.000 0.488 76 V N 3.888 123.816 119.914 0.023 0.000 2.364 76 V HA 0.180 4.300 4.120 0.000 0.000 0.272 76 V C 0.217 176.303 176.094 -0.014 0.000 1.036 76 V CA -0.147 62.154 62.300 0.001 0.000 0.880 76 V CB 0.731 32.547 31.823 -0.012 0.000 0.991 76 V HN 0.711 nan 8.190 nan 0.000 0.460 77 L N 6.300 127.512 121.223 -0.019 0.000 2.319 77 L HA 0.446 4.786 4.340 0.000 0.000 0.280 77 L C 0.429 177.260 176.870 -0.065 0.000 1.099 77 L CA -0.089 54.726 54.840 -0.042 0.000 0.828 77 L CB 0.687 42.726 42.059 -0.032 0.000 1.150 77 L HN 0.578 nan 8.230 nan 0.000 0.442 78 R N 2.856 123.291 120.500 -0.109 0.000 2.320 78 R HA 0.533 4.873 4.340 0.000 0.000 0.319 78 R C -1.181 174.962 176.300 -0.261 0.000 0.969 78 R CA -0.408 55.601 56.100 -0.151 0.000 0.857 78 R CB 1.865 32.077 30.300 -0.147 0.000 1.160 78 R HN 0.309 nan 8.270 nan 0.000 0.491 79 V N 3.171 122.975 119.914 -0.183 0.000 2.628 79 V HA 0.553 4.673 4.120 0.000 0.000 0.306 79 V C -0.306 175.722 176.094 -0.111 0.000 1.045 79 V CA -0.846 61.348 62.300 -0.177 0.000 0.905 79 V CB 2.019 33.795 31.823 -0.078 0.000 0.997 79 V HN 0.632 nan 8.190 nan 0.000 0.436 80 R N 2.965 123.422 120.500 -0.071 0.000 2.510 80 R HA 0.384 4.724 4.340 0.000 0.000 0.294 80 R C -1.999 174.411 176.300 0.184 0.000 1.056 80 R CA -0.600 55.558 56.100 0.096 0.000 0.918 80 R CB 1.313 31.734 30.300 0.202 0.000 1.187 80 R HN 0.768 nan 8.270 nan 0.000 0.437 81 Y N 4.900 125.245 120.300 0.075 0.000 2.326 81 Y HA 0.377 4.927 4.550 0.000 0.000 0.337 81 Y C -1.186 174.800 175.900 0.143 0.000 1.023 81 Y CA -0.171 57.977 58.100 0.082 0.000 1.143 81 Y CB 0.686 39.164 38.460 0.031 0.000 1.183 81 Y HN 0.587 nan 8.280 nan 0.000 0.485 82 H N 7.564 126.396 119.070 -0.396 0.000 2.954 82 H HA 0.396 4.952 4.556 0.000 0.000 0.361 82 H C -1.612 173.468 175.328 -0.414 0.000 1.122 82 H CA -0.933 54.949 56.048 -0.277 0.000 1.217 82 H CB 1.623 31.328 29.762 -0.096 0.000 1.776 82 H HN 0.809 nan 8.280 nan 0.000 0.533 83 M N 3.905 122.977 119.600 -0.881 0.000 2.149 83 M HA 0.145 4.625 4.480 0.000 0.000 0.342 83 M C 0.404 176.289 176.300 -0.691 0.000 1.068 83 M CA -0.926 53.999 55.300 -0.625 0.000 0.991 83 M CB 1.553 33.922 32.600 -0.384 0.000 1.596 83 M HN 0.662 nan 8.290 nan 0.000 0.439 84 T N 0.307 114.579 114.554 -0.470 0.000 2.932 84 T HA 0.155 4.505 4.350 0.000 0.000 0.312 84 T C -2.070 172.288 174.700 -0.571 0.000 1.071 84 T CA -1.199 60.577 62.100 -0.540 0.000 1.128 84 T CB 0.247 68.651 68.868 -0.774 0.000 0.984 84 T HN 0.407 nan 8.240 nan 0.000 0.549 85 P HA 0.011 nan 4.420 nan 0.000 0.223 85 P C 0.447 177.635 177.300 -0.187 0.000 1.144 85 P CA 0.696 63.624 63.100 -0.285 0.000 0.783 85 P CB -0.228 31.386 31.700 -0.144 0.000 0.771 86 F N -2.706 117.236 119.950 -0.013 0.000 2.772 86 F HA 0.432 4.959 4.527 0.000 0.000 0.302 86 F C 1.151 176.946 175.800 -0.009 0.000 1.136 86 F CA -0.712 57.284 58.000 -0.006 0.000 1.322 86 F CB -1.263 37.738 39.000 0.002 0.000 0.967 86 F HN -0.193 nan 8.300 nan 0.000 0.513 87 S N -1.306 114.391 115.700 -0.005 0.000 2.524 87 S HA 0.163 4.633 4.470 0.000 0.000 0.216 87 S C 0.809 175.428 174.600 0.032 0.000 0.987 87 S CA 0.539 58.752 58.200 0.021 0.000 0.909 87 S CB -0.680 62.467 63.200 -0.089 0.000 0.781 87 S HN 0.461 nan 8.310 nan 0.000 0.521 88 T N -1.640 112.929 114.554 0.025 0.000 2.910 88 T HA 0.453 4.803 4.350 0.000 0.000 0.287 88 T C -0.029 174.695 174.700 0.040 0.000 1.050 88 T CA -0.695 61.419 62.100 0.023 0.000 1.011 88 T CB 1.181 70.047 68.868 -0.003 0.000 1.195 88 T HN -0.137 nan 8.240 nan 0.000 0.540 89 D N 0.379 120.799 120.400 0.033 0.000 2.219 89 D HA 0.013 4.653 4.640 0.000 0.000 0.205 89 D C 0.255 176.576 176.300 0.035 0.000 0.970 89 D CA 1.214 55.237 54.000 0.037 0.000 0.851 89 D CB 0.455 41.276 40.800 0.035 0.000 0.943 89 D HN 0.580 nan 8.370 nan 0.000 0.488 90 E N 0.449 120.665 120.200 0.026 0.000 2.272 90 E HA 0.223 4.573 4.350 0.000 0.000 0.269 90 E C -0.493 176.118 176.600 0.018 0.000 0.877 90 E CA -0.746 55.668 56.400 0.024 0.000 0.755 90 E CB 2.542 32.253 29.700 0.017 0.000 1.192 90 E HN -0.117 nan 8.360 nan 0.000 0.422 91 R N 2.145 122.660 120.500 0.026 0.000 2.638 91 R HA -0.065 4.275 4.340 0.000 0.000 0.351 91 R C -0.184 176.111 176.300 -0.008 0.000 0.871 91 R CA 0.442 56.554 56.100 0.019 0.000 1.091 91 R CB -0.313 30.006 30.300 0.032 0.000 0.900 91 R HN 0.469 nan 8.270 nan 0.000 0.405 92 K N 4.255 124.633 120.400 -0.037 0.000 2.448 92 K HA -0.044 4.276 4.320 0.000 0.000 0.278 92 K C 0.177 176.742 176.600 -0.059 0.000 1.009 92 K CA -0.131 56.120 56.287 -0.060 0.000 0.995 92 K CB 0.187 32.624 32.500 -0.105 0.000 0.917 92 K HN 0.769 nan 8.250 nan 0.000 0.481 93 N N 3.562 122.239 118.700 -0.038 0.000 2.497 93 N HA 0.056 4.796 4.740 0.000 0.000 0.268 93 N C -1.387 174.114 175.510 -0.015 0.000 1.171 93 N CA -1.726 51.313 53.050 -0.018 0.000 0.948 93 N CB 1.408 39.894 38.487 -0.002 0.000 1.069 93 N HN 0.417 nan 8.380 nan 0.000 0.460 94 P HA -0.089 nan 4.420 nan 0.000 0.215 94 P C -0.041 177.385 177.300 0.210 0.000 1.157 94 P CA 0.771 63.942 63.100 0.119 0.000 0.868 94 P CB -0.112 31.641 31.700 0.087 0.000 0.788 95 A N 1.836 124.716 122.820 0.099 0.000 2.548 95 A HA 0.234 4.554 4.320 0.000 0.000 0.247 95 A C -2.019 175.621 177.584 0.094 0.000 1.067 95 A CA -0.732 51.355 52.037 0.082 0.000 0.757 95 A CB -1.324 17.702 19.000 0.043 0.000 0.996 95 A HN 0.148 nan 8.150 nan 0.000 0.504 96 P HA 0.130 nan 4.420 nan 0.000 0.264 96 P C 0.151 177.494 177.300 0.073 0.000 1.193 96 P CA 0.160 63.336 63.100 0.126 0.000 0.763 96 P CB 0.730 32.508 31.700 0.130 0.000 0.810 97 S N 3.006 118.743 115.700 0.062 0.000 2.669 97 S HA 0.329 4.799 4.470 0.000 0.000 0.270 97 S C 1.258 175.879 174.600 0.034 0.000 1.225 97 S CA -0.655 57.567 58.200 0.036 0.000 0.991 97 S CB 1.144 64.357 63.200 0.022 0.000 0.987 97 S HN 0.289 nan 8.310 nan 0.000 0.552 98 R N 0.359 120.868 120.500 0.016 0.000 2.091 98 R HA -0.091 4.249 4.340 0.000 0.000 0.238 98 R C 2.613 178.911 176.300 -0.002 0.000 1.136 98 R CA 1.594 57.697 56.100 0.006 0.000 0.959 98 R CB -0.449 29.849 30.300 -0.003 0.000 0.856 98 R HN 0.706 nan 8.270 nan 0.000 0.437 99 R N 1.508 122.004 120.500 -0.007 0.000 2.096 99 R HA -0.214 4.126 4.340 0.000 0.000 0.240 99 R C 1.769 178.053 176.300 -0.027 0.000 1.139 99 R CA 1.993 58.078 56.100 -0.026 0.000 0.952 99 R CB -0.122 30.167 30.300 -0.018 0.000 0.854 99 R HN 0.340 nan 8.270 nan 0.000 0.436 100 E N 0.013 120.242 120.200 0.048 0.000 2.110 100 E HA -0.184 4.166 4.350 0.000 0.000 0.193 100 E C 2.079 178.732 176.600 0.089 0.000 0.988 100 E CA 1.468 57.956 56.400 0.146 0.000 0.804 100 E CB -0.080 29.745 29.700 0.208 0.000 0.745 100 E HN 0.442 nan 8.360 nan 0.000 0.458 101 I N 0.923 121.522 120.570 0.049 0.000 2.202 101 I HA -0.241 3.929 4.170 0.000 0.000 0.242 101 I C 2.689 178.802 176.117 -0.007 0.000 1.091 101 I CA 1.035 62.354 61.300 0.032 0.000 1.368 101 I CB -0.225 37.790 38.000 0.025 0.000 1.058 101 I HN 0.129 nan 8.210 nan 0.000 0.410 102 E N 1.472 121.652 120.200 -0.033 0.000 2.058 102 E HA -0.242 4.108 4.350 0.000 0.000 0.194 102 E C 2.392 178.934 176.600 -0.095 0.000 0.997 102 E CA 1.429 57.795 56.400 -0.056 0.000 0.801 102 E CB -0.082 29.581 29.700 -0.062 0.000 0.746 102 E HN 0.442 nan 8.360 nan 0.000 0.450 103 L N 0.577 121.699 121.223 -0.169 0.000 2.042 103 L HA -0.192 4.148 4.340 0.000 0.000 0.210 103 L C 2.747 179.497 176.870 -0.200 0.000 1.076 103 L CA 1.147 55.805 54.840 -0.303 0.000 0.749 103 L CB -0.364 41.266 42.059 -0.714 0.000 0.893 103 L HN 0.125 nan 8.230 nan 0.000 0.432 104 S N -0.547 115.107 115.700 -0.077 0.000 2.370 104 S HA -0.225 4.245 4.470 0.000 0.000 0.226 104 S C 1.998 176.591 174.600 -0.013 0.000 1.033 104 S CA 1.399 59.610 58.200 0.018 0.000 1.011 104 S CB -0.144 63.099 63.200 0.072 0.000 0.852 104 S HN 0.327 nan 8.310 nan 0.000 0.457 105 K N 1.086 121.470 120.400 -0.026 0.000 2.031 105 K HA -0.040 4.280 4.320 0.000 0.000 0.205 105 K C 2.009 178.590 176.600 -0.032 0.000 1.049 105 K CA 1.212 57.484 56.287 -0.025 0.000 0.939 105 K CB -0.344 32.142 32.500 -0.023 0.000 0.717 105 K HN 0.202 nan 8.250 nan 0.000 0.438 106 V N 1.975 121.859 119.914 -0.050 0.000 2.392 106 V HA -0.272 3.849 4.120 0.000 0.000 0.249 106 V C 2.357 178.427 176.094 -0.041 0.000 1.059 106 V CA 1.715 63.986 62.300 -0.048 0.000 1.051 106 V CB -0.334 31.445 31.823 -0.072 0.000 0.658 106 V HN 0.308 nan 8.190 nan 0.000 0.455 107 I N -0.717 119.823 120.570 -0.050 0.000 2.202 107 I HA -0.213 3.957 4.170 0.000 0.000 0.242 107 I C 2.748 178.856 176.117 -0.015 0.000 1.091 107 I CA 1.552 62.835 61.300 -0.029 0.000 1.368 107 I CB -0.455 37.539 38.000 -0.011 0.000 1.058 107 I HN 0.194 nan 8.210 nan 0.000 0.410 108 R N 1.195 121.685 120.500 -0.017 0.000 2.094 108 R HA -0.227 4.113 4.340 0.000 0.000 0.239 108 R C 2.192 178.485 176.300 -0.012 0.000 1.137 108 R CA 2.001 58.090 56.100 -0.018 0.000 0.943 108 R CB -0.230 30.057 30.300 -0.022 0.000 0.850 108 R HN 0.384 nan 8.270 nan 0.000 0.433 109 E N -0.277 119.917 120.200 -0.011 0.000 2.097 109 E HA -0.237 4.113 4.350 0.000 0.000 0.196 109 E C 1.950 178.550 176.600 0.001 0.000 1.000 109 E CA 1.292 57.690 56.400 -0.005 0.000 0.804 109 E CB -0.171 29.526 29.700 -0.005 0.000 0.740 109 E HN 0.483 nan 8.360 nan 0.000 0.454 110 A N 1.174 123.994 122.820 -0.000 0.000 1.892 110 A HA -0.202 4.118 4.320 0.000 0.000 0.218 110 A C 2.204 179.793 177.584 0.008 0.000 1.188 110 A CA 1.348 53.389 52.037 0.006 0.000 0.631 110 A CB -0.706 18.294 19.000 -0.000 0.000 0.822 110 A HN 0.153 nan 8.150 nan 0.000 0.447 111 L N -0.655 120.571 121.223 0.004 0.000 2.156 111 L HA -0.141 4.199 4.340 0.000 0.000 0.208 111 L C 2.457 179.334 176.870 0.012 0.000 1.095 111 L CA 1.136 55.981 54.840 0.007 0.000 0.770 111 L CB -0.569 41.490 42.059 -0.000 0.000 0.914 111 L HN 0.449 nan 8.230 nan 0.000 0.439 112 E N 0.073 120.278 120.200 0.008 0.000 2.267 112 E HA -0.192 4.159 4.350 0.000 0.000 0.197 112 E C 2.172 178.782 176.600 0.018 0.000 0.998 112 E CA 1.549 57.956 56.400 0.013 0.000 0.830 112 E CB -0.091 29.614 29.700 0.008 0.000 0.751 112 E HN 0.583 nan 8.360 nan 0.000 0.491 113 S N -0.182 115.528 115.700 0.016 0.000 2.527 113 S HA 0.196 4.666 4.470 0.000 0.000 0.222 113 S C 1.843 176.455 174.600 0.021 0.000 0.985 113 S CA 0.404 58.614 58.200 0.017 0.000 0.921 113 S CB 0.537 63.746 63.200 0.015 0.000 0.772 113 S HN 0.251 nan 8.310 nan 0.000 0.529 114 A N 1.430 124.265 122.820 0.025 0.000 1.944 114 A HA 0.532 4.852 4.320 0.000 0.000 0.207 114 A C 0.878 178.487 177.584 0.042 0.000 1.265 114 A CA 0.183 52.239 52.037 0.031 0.000 0.712 114 A CB -0.436 18.584 19.000 0.033 0.000 0.915 114 A HN 0.337 nan 8.150 nan 0.000 0.470 115 V N 1.706 121.647 119.914 0.045 0.000 2.655 115 V HA 0.081 4.201 4.120 0.000 0.000 0.300 115 V C 0.228 176.369 176.094 0.078 0.000 1.044 115 V CA 0.135 62.474 62.300 0.065 0.000 1.095 115 V CB 0.859 32.717 31.823 0.057 0.000 0.952 115 V HN 0.418 nan 8.190 nan 0.000 0.485 116 L N 5.754 127.041 121.223 0.108 0.000 2.423 116 L HA 0.106 4.446 4.340 0.000 0.000 0.249 116 L C 1.333 178.284 176.870 0.135 0.000 1.276 116 L CA -0.255 54.639 54.840 0.091 0.000 1.199 116 L CB 0.210 42.307 42.059 0.063 0.000 1.407 116 L HN 0.780 nan 8.230 nan 0.000 0.410 117 V N -2.186 117.802 119.914 0.123 0.000 2.867 117 V HA -0.174 3.946 4.120 0.000 0.000 0.260 117 V C 1.855 178.017 176.094 0.113 0.000 1.099 117 V CA 1.173 63.569 62.300 0.159 0.000 1.122 117 V CB -0.478 31.402 31.823 0.095 0.000 0.708 117 V HN 0.558 nan 8.190 nan 0.000 0.490 118 E N 0.965 121.183 120.200 0.031 0.000 2.150 118 E HA -0.050 4.300 4.350 0.000 0.000 0.193 118 E C 1.828 178.363 176.600 -0.108 0.000 0.985 118 E CA 0.864 57.251 56.400 -0.022 0.000 0.814 118 E CB -0.528 29.152 29.700 -0.033 0.000 0.752 118 E HN 0.493 nan 8.360 nan 0.000 0.466 119 L N -0.628 120.447 121.223 -0.247 0.000 2.265 119 L HA -0.082 4.258 4.340 0.000 0.000 0.215 119 L C 0.241 176.634 176.870 -0.795 0.000 1.117 119 L CA 1.304 55.768 54.840 -0.627 0.000 0.782 119 L CB -0.245 41.218 42.059 -0.993 0.000 0.914 119 L HN 0.066 nan 8.230 nan 0.000 0.441 120 F N -0.758 119.196 119.950 0.007 0.000 2.550 120 F HA 0.397 4.924 4.527 0.000 0.000 0.348 120 F C -2.208 173.595 175.800 0.006 0.000 1.219 120 F CA -2.547 55.458 58.000 0.008 0.000 1.203 120 F CB 0.050 39.056 39.000 0.010 0.000 1.436 120 F HN -0.172 nan 8.300 nan 0.000 0.541 121 P HA 0.191 nan 4.420 nan 0.000 0.272 121 P C 0.421 177.768 177.300 0.078 0.000 1.230 121 P CA -0.045 63.097 63.100 0.070 0.000 0.788 121 P CB 0.668 32.387 31.700 0.031 0.000 0.949 122 R N -2.584 117.949 120.500 0.055 0.000 3.977 122 R HA -0.127 4.213 4.340 0.000 0.000 0.428 122 R C 0.352 176.680 176.300 0.047 0.000 1.079 122 R CA 1.695 57.821 56.100 0.043 0.000 1.269 122 R CB -3.257 27.067 30.300 0.040 0.000 1.856 122 R HN 0.748 nan 8.270 nan 0.000 0.551 123 T N -2.294 112.302 114.554 0.069 0.000 2.929 123 T HA 0.826 5.176 4.350 0.000 0.000 0.284 123 T C 0.085 174.803 174.700 0.031 0.000 1.014 123 T CA -0.181 61.953 62.100 0.057 0.000 1.051 123 T CB 2.667 71.586 68.868 0.085 0.000 1.028 123 T HN 0.346 nan 8.240 nan 0.000 0.485 124 A N 2.498 125.323 122.820 0.009 0.000 2.330 124 A HA 0.759 5.079 4.320 0.000 0.000 0.327 124 A C -0.343 177.228 177.584 -0.022 0.000 1.155 124 A CA -1.053 50.981 52.037 -0.005 0.000 0.803 124 A CB 0.390 19.389 19.000 -0.002 0.000 1.208 124 A HN 0.905 nan 8.150 nan 0.000 0.477 125 I N 2.459 123.006 120.570 -0.039 0.000 2.355 125 I HA 0.241 4.411 4.170 0.000 0.000 0.288 125 I C -0.988 175.092 176.117 -0.062 0.000 0.999 125 I CA -0.620 60.646 61.300 -0.056 0.000 1.163 125 I CB 1.725 39.670 38.000 -0.092 0.000 1.316 125 I HN 0.505 nan 8.210 nan 0.000 0.454 126 D N 6.360 126.750 120.400 -0.018 0.000 2.249 126 D HA 0.360 5.000 4.640 0.000 0.000 0.246 126 D C -0.496 175.703 176.300 -0.170 0.000 1.114 126 D CA -0.044 53.882 54.000 -0.123 0.000 0.854 126 D CB 2.380 43.268 40.800 0.147 0.000 1.132 126 D HN 0.047 nan 8.370 nan 0.000 0.461 127 V N 3.781 123.448 119.914 -0.412 0.000 2.409 127 V HA 0.371 4.491 4.120 0.000 0.000 0.290 127 V C -0.630 175.211 176.094 -0.422 0.000 1.017 127 V CA -0.732 61.414 62.300 -0.256 0.000 0.841 127 V CB 0.528 32.267 31.823 -0.140 0.000 1.003 127 V HN 0.331 nan 8.190 nan 0.000 0.426 128 F N 2.051 122.054 119.950 0.088 0.000 2.469 128 F HA 0.699 5.226 4.527 0.000 0.000 0.332 128 F C 0.608 176.444 175.800 0.060 0.000 1.103 128 F CA -0.421 57.625 58.000 0.077 0.000 0.979 128 F CB 2.355 41.413 39.000 0.096 0.000 1.137 128 F HN 0.285 nan 8.300 nan 0.000 0.463 129 T N 2.914 117.602 114.554 0.222 0.000 2.881 129 T HA 0.399 4.749 4.350 0.000 0.000 0.290 129 T C -1.135 173.598 174.700 0.054 0.000 1.000 129 T CA -0.731 61.438 62.100 0.115 0.000 0.978 129 T CB 1.339 70.261 68.868 0.091 0.000 0.997 129 T HN 0.368 nan 8.240 nan 0.000 0.443 130 E N 2.765 122.977 120.200 0.019 0.000 2.241 130 E HA 0.370 4.720 4.350 0.000 0.000 0.263 130 E C -0.951 175.603 176.600 -0.077 0.000 0.882 130 E CA -0.716 55.669 56.400 -0.025 0.000 0.769 130 E CB 2.259 31.982 29.700 0.039 0.000 1.185 130 E HN 0.413 nan 8.360 nan 0.000 0.415 131 I N 3.506 123.961 120.570 -0.193 0.000 2.352 131 I HA 0.053 4.223 4.170 0.000 0.000 0.290 131 I C 1.364 177.426 176.117 -0.092 0.000 1.036 131 I CA 0.298 61.509 61.300 -0.147 0.000 1.336 131 I CB 0.612 38.476 38.000 -0.225 0.000 1.407 131 I HN 0.512 nan 8.210 nan 0.000 0.497 132 L N 5.072 126.297 121.223 0.003 0.000 2.408 132 L HA 0.237 4.577 4.340 0.000 0.000 0.215 132 L C 0.262 177.198 176.870 0.109 0.000 1.081 132 L CA 0.359 55.249 54.840 0.083 0.000 0.840 132 L CB -0.163 41.975 42.059 0.132 0.000 1.002 132 L HN 0.559 nan 8.230 nan 0.000 0.468 133 Q N -0.201 119.641 119.800 0.070 0.000 2.271 133 Q HA 0.630 4.970 4.340 0.000 0.000 0.268 133 Q C -1.119 174.907 176.000 0.043 0.000 1.021 133 Q CA -0.370 55.473 55.803 0.068 0.000 0.802 133 Q CB 2.789 31.575 28.738 0.080 0.000 1.282 133 Q HN 0.146 nan 8.270 nan 0.000 0.431 134 A N 1.574 124.412 122.820 0.030 0.000 2.290 134 A HA 0.564 4.884 4.320 0.000 0.000 0.310 134 A C -0.550 177.057 177.584 0.039 0.000 1.202 134 A CA -0.183 51.873 52.037 0.031 0.000 0.837 134 A CB 0.564 19.575 19.000 0.017 0.000 1.139 134 A HN 0.762 nan 8.150 nan 0.000 0.509 135 D N 0.657 121.083 120.400 0.044 0.000 3.118 135 D HA 0.470 5.110 4.640 0.000 0.000 0.352 135 D C -0.122 176.202 176.300 0.039 0.000 1.498 135 D CA 1.126 55.153 54.000 0.043 0.000 0.759 135 D CB 0.184 41.015 40.800 0.052 0.000 1.251 135 D HN 1.471 nan 8.370 nan 0.000 0.504 136 A N -0.658 122.181 122.820 0.030 0.000 2.435 136 A HA 0.353 4.673 4.320 0.000 0.000 0.686 136 A C 1.299 178.896 177.584 0.021 0.000 0.138 136 A CA 0.601 52.649 52.037 0.019 0.000 0.024 136 A CB -1.258 17.750 19.000 0.014 0.000 3.974 136 A HN 1.431 nan 8.150 nan 0.000 0.548 137 G N 0.658 109.461 108.800 0.005 0.000 2.198 137 G HA2 -0.033 3.927 3.960 0.000 0.000 0.260 137 G HA3 -0.033 3.927 3.960 0.000 0.000 0.260 137 G C 1.137 176.044 174.900 0.012 0.000 1.025 137 G CA 1.329 46.424 45.100 -0.007 0.000 0.769 137 G HN 2.326 nan 8.290 nan 0.000 0.507 138 S N 0.140 115.873 115.700 0.055 0.000 2.382 138 S HA -0.152 4.318 4.470 0.000 0.000 0.228 138 S C 2.303 177.020 174.600 0.196 0.000 1.027 138 S CA 1.458 59.735 58.200 0.127 0.000 0.991 138 S CB -0.242 63.077 63.200 0.198 0.000 0.823 138 S HN 0.960 nan 8.310 nan 0.000 0.469 139 R N 1.514 122.080 120.500 0.110 0.000 2.148 139 R HA 0.054 4.394 4.340 0.000 0.000 0.227 139 R C 1.863 178.156 176.300 -0.012 0.000 1.103 139 R CA 1.112 57.219 56.100 0.012 0.000 0.983 139 R CB -0.594 29.586 30.300 -0.199 0.000 0.874 139 R HN 0.369 nan 8.270 nan 0.000 0.451 140 L N 0.684 121.877 121.223 -0.049 0.000 2.162 140 L HA -0.001 4.339 4.340 0.000 0.000 0.205 140 L C 2.488 179.238 176.870 -0.200 0.000 1.086 140 L CA 0.279 55.054 54.840 -0.108 0.000 0.778 140 L CB -0.118 41.875 42.059 -0.110 0.000 0.928 140 L HN -0.057 nan 8.230 nan 0.000 0.446 141 V N -0.704 119.096 119.914 -0.190 0.000 2.295 141 V HA -0.310 3.810 4.120 0.000 0.000 0.246 141 V C 2.740 178.723 176.094 -0.184 0.000 1.049 141 V CA 2.031 64.144 62.300 -0.311 0.000 1.024 141 V CB -0.546 31.220 31.823 -0.096 0.000 0.648 141 V HN 0.547 nan 8.190 nan 0.000 0.447 142 S N 0.230 115.919 115.700 -0.017 0.000 2.359 142 S HA -0.266 4.204 4.470 0.000 0.000 0.223 142 S C 2.028 176.641 174.600 0.021 0.000 1.039 142 S CA 2.349 60.585 58.200 0.059 0.000 1.042 142 S CB -0.484 62.856 63.200 0.233 0.000 0.915 142 S HN 0.430 nan 8.310 nan 0.000 0.439 143 L N 1.128 122.344 121.223 -0.012 0.000 2.046 143 L HA 0.053 4.393 4.340 0.000 0.000 0.208 143 L C 2.464 179.306 176.870 -0.047 0.000 1.077 143 L CA 2.092 56.918 54.840 -0.024 0.000 0.747 143 L CB -0.664 41.372 42.059 -0.039 0.000 0.896 143 L HN 0.437 nan 8.230 nan 0.000 0.432 144 M N -1.103 118.411 119.600 -0.143 0.000 2.132 144 M HA -0.134 4.346 4.480 0.000 0.000 0.263 144 M C 2.324 178.645 176.300 0.035 0.000 1.065 144 M CA 1.568 56.789 55.300 -0.132 0.000 1.122 144 M CB -0.582 31.737 32.600 -0.469 0.000 1.365 144 M HN 0.444 nan 8.290 nan 0.000 0.411 145 A N 0.770 123.612 122.820 0.035 0.000 1.892 145 A HA -0.169 4.151 4.320 0.000 0.000 0.218 145 A C 2.387 180.035 177.584 0.107 0.000 1.188 145 A CA 2.271 54.409 52.037 0.168 0.000 0.631 145 A CB -1.103 17.988 19.000 0.152 0.000 0.822 145 A HN 0.507 nan 8.150 nan 0.000 0.447 146 A N -0.951 121.907 122.820 0.062 0.000 1.865 146 A HA -0.159 4.161 4.320 0.000 0.000 0.217 146 A C 2.511 180.120 177.584 0.041 0.000 1.191 146 A CA 2.416 54.479 52.037 0.044 0.000 0.623 146 A CB -1.190 17.827 19.000 0.028 0.000 0.826 146 A HN 0.614 nan 8.150 nan 0.000 0.444 147 S N -0.614 115.114 115.700 0.046 0.000 2.370 147 S HA -0.144 4.326 4.470 0.000 0.000 0.226 147 S C 1.925 176.564 174.600 0.065 0.000 1.033 147 S CA 1.694 59.926 58.200 0.053 0.000 1.011 147 S CB -0.502 62.735 63.200 0.061 0.000 0.852 147 S HN 0.466 nan 8.310 nan 0.000 0.457 148 L N 0.877 122.154 121.223 0.090 0.000 2.072 148 L HA 0.015 4.355 4.340 0.000 0.000 0.205 148 L C 2.922 179.825 176.870 0.055 0.000 1.079 148 L CA 1.093 55.984 54.840 0.086 0.000 0.752 148 L CB -0.669 41.466 42.059 0.127 0.000 0.906 148 L HN 0.381 nan 8.230 nan 0.000 0.436 149 A N 0.129 122.980 122.820 0.052 0.000 1.940 149 A HA -0.186 4.134 4.320 0.000 0.000 0.219 149 A C 2.281 179.863 177.584 -0.004 0.000 1.176 149 A CA 1.516 53.565 52.037 0.020 0.000 0.631 149 A CB -0.705 18.308 19.000 0.022 0.000 0.814 149 A HN 0.354 nan 8.150 nan 0.000 0.446 150 L N -0.990 120.235 121.223 0.004 0.000 2.046 150 L HA -0.192 4.148 4.340 0.000 0.000 0.208 150 L C 3.118 179.988 176.870 0.000 0.000 1.077 150 L CA 1.093 55.928 54.840 -0.008 0.000 0.747 150 L CB -0.484 41.576 42.059 0.003 0.000 0.896 150 L HN 0.445 nan 8.230 nan 0.000 0.432 151 A N -0.308 122.524 122.820 0.019 0.000 1.902 151 A HA -0.289 4.031 4.320 0.000 0.000 0.217 151 A C 1.943 179.534 177.584 0.012 0.000 1.181 151 A CA 2.091 54.142 52.037 0.023 0.000 0.623 151 A CB -0.650 18.370 19.000 0.034 0.000 0.818 151 A HN 0.447 nan 8.150 nan 0.000 0.443 152 D N -0.115 120.289 120.400 0.006 0.000 2.144 152 D HA -0.029 4.611 4.640 0.000 0.000 0.199 152 D C 1.863 178.153 176.300 -0.017 0.000 0.984 152 D CA 1.414 55.412 54.000 -0.003 0.000 0.834 152 D CB -0.183 40.615 40.800 -0.003 0.000 0.955 152 D HN 0.344 nan 8.370 nan 0.000 0.465 153 A N -0.716 122.086 122.820 -0.031 0.000 2.216 153 A HA 0.279 4.599 4.320 0.000 0.000 0.214 153 A C 1.942 179.506 177.584 -0.033 0.000 1.160 153 A CA 1.348 53.355 52.037 -0.050 0.000 0.725 153 A CB -0.813 18.141 19.000 -0.078 0.000 0.784 153 A HN 0.521 nan 8.150 nan 0.000 0.472 154 G N -1.256 107.538 108.800 -0.010 0.000 2.148 154 G HA2 -0.249 3.711 3.960 0.000 0.000 0.254 154 G HA3 -0.249 3.711 3.960 0.000 0.000 0.254 154 G C 0.118 175.035 174.900 0.027 0.000 0.981 154 G CA 0.298 45.405 45.100 0.012 0.000 0.670 154 G HN 0.502 nan 8.290 nan 0.000 0.528 155 I N 2.400 122.974 120.570 0.005 0.000 2.471 155 I HA 0.282 4.452 4.170 0.000 0.000 0.286 155 I C -1.625 174.543 176.117 0.085 0.000 1.079 155 I CA -1.933 59.381 61.300 0.023 0.000 1.398 155 I CB 0.998 38.964 38.000 -0.057 0.000 1.403 155 I HN -0.082 nan 8.210 nan 0.000 0.530 156 P HA 0.357 nan 4.420 nan 0.000 0.287 156 P C -0.930 176.437 177.300 0.112 0.000 1.281 156 P CA -0.291 62.883 63.100 0.124 0.000 0.781 156 P CB 0.842 32.620 31.700 0.130 0.000 0.903 157 M N 1.811 121.459 119.600 0.080 0.000 2.727 157 M HA 0.457 4.937 4.480 0.000 0.000 0.300 157 M C 1.537 177.872 176.300 0.059 0.000 1.246 157 M CA -0.766 54.576 55.300 0.069 0.000 0.835 157 M CB 2.145 34.783 32.600 0.063 0.000 1.755 157 M HN 0.123 nan 8.290 nan 0.000 0.473 158 R N 0.057 120.587 120.500 0.049 0.000 2.092 158 R HA 0.036 4.376 4.340 0.000 0.000 0.231 158 R C -0.206 176.124 176.300 0.050 0.000 1.119 158 R CA 1.039 57.164 56.100 0.041 0.000 0.970 158 R CB 0.039 30.357 30.300 0.029 0.000 0.864 158 R HN 0.567 nan 8.270 nan 0.000 0.440 159 D N -2.169 118.267 120.400 0.061 0.000 2.710 159 D HA 0.224 4.864 4.640 0.000 0.000 0.276 159 D C -1.283 175.085 176.300 0.113 0.000 1.267 159 D CA -0.605 53.450 54.000 0.091 0.000 0.772 159 D CB 0.979 41.808 40.800 0.049 0.000 1.299 159 D HN -0.185 nan 8.370 nan 0.000 0.421 160 L N 1.070 122.413 121.223 0.200 0.000 2.452 160 L HA 0.410 4.750 4.340 0.000 0.000 0.267 160 L C 0.269 177.233 176.870 0.156 0.000 1.188 160 L CA -0.368 54.593 54.840 0.203 0.000 0.821 160 L CB 0.464 42.691 42.059 0.281 0.000 1.102 160 L HN 0.334 nan 8.230 nan 0.000 0.470 161 I N 1.804 122.442 120.570 0.112 0.000 2.354 161 I HA 0.496 4.666 4.170 0.000 0.000 0.292 161 I C -0.026 176.136 176.117 0.076 0.000 0.989 161 I CA -0.199 61.138 61.300 0.060 0.000 1.188 161 I CB 1.636 39.653 38.000 0.029 0.000 1.342 161 I HN 0.592 nan 8.210 nan 0.000 0.457 162 A N 4.564 127.413 122.820 0.050 0.000 2.386 162 A HA 0.950 5.270 4.320 0.000 0.000 0.311 162 A C -0.375 177.206 177.584 -0.004 0.000 1.068 162 A CA -0.548 51.521 52.037 0.053 0.000 0.743 162 A CB 1.751 20.828 19.000 0.127 0.000 1.258 162 A HN 0.824 nan 8.150 nan 0.000 0.429 163 G N -0.200 108.581 108.800 -0.033 0.000 2.733 163 G HA2 0.706 4.666 3.960 0.000 0.000 0.297 163 G HA3 0.706 4.666 3.960 0.000 0.000 0.297 163 G C -1.102 173.769 174.900 -0.049 0.000 1.422 163 G CA 0.035 45.108 45.100 -0.045 0.000 0.942 163 G HN 1.758 nan 8.290 nan 0.000 0.510 164 V N -1.258 118.635 119.914 -0.036 0.000 2.962 164 V HA 0.922 5.042 4.120 0.000 0.000 0.313 164 V C 0.361 176.428 176.094 -0.045 0.000 1.099 164 V CA -1.117 61.166 62.300 -0.028 0.000 0.971 164 V CB 1.447 33.267 31.823 -0.005 0.000 1.028 164 V HN 1.605 nan 8.190 nan 0.000 0.430 165 A N 2.166 124.964 122.820 -0.037 0.000 2.309 165 A HA 0.737 5.057 4.320 0.000 0.000 0.290 165 A C -0.334 177.235 177.584 -0.025 0.000 1.206 165 A CA -0.405 51.605 52.037 -0.045 0.000 0.850 165 A CB 0.871 19.850 19.000 -0.035 0.000 1.118 165 A HN 1.390 nan 8.150 nan 0.000 0.523 166 V N 2.557 122.450 119.914 -0.034 0.000 2.715 166 V HA 0.913 5.033 4.120 0.000 0.000 0.310 166 V C 0.482 176.574 176.094 -0.005 0.000 1.054 166 V CA 0.650 62.945 62.300 -0.008 0.000 0.928 166 V CB 2.061 33.887 31.823 0.004 0.000 1.007 166 V HN 1.401 nan 8.190 nan 0.000 0.437 167 G N 3.742 112.551 108.800 0.015 0.000 2.663 167 G HA2 0.527 4.487 3.960 0.000 0.000 0.299 167 G HA3 0.527 4.487 3.960 0.000 0.000 0.299 167 G C -1.785 173.136 174.900 0.035 0.000 1.372 167 G CA -0.736 44.377 45.100 0.022 0.000 0.781 167 G HN 0.686 nan 8.290 nan 0.000 0.491 168 K N -0.100 120.323 120.400 0.040 0.000 2.413 168 K HA 0.659 4.979 4.320 0.000 0.000 0.257 168 K C 0.526 177.156 176.600 0.049 0.000 0.946 168 K CA -0.357 55.957 56.287 0.045 0.000 0.823 168 K CB 1.719 34.249 32.500 0.049 0.000 1.109 168 K HN 0.575 nan 8.250 nan 0.000 0.427 169 A N 3.099 125.949 122.820 0.049 0.000 2.901 169 A HA 0.136 4.456 4.320 0.000 0.000 0.212 169 A C 0.056 177.673 177.584 0.056 0.000 2.026 169 A CA 0.465 52.536 52.037 0.058 0.000 0.806 169 A CB -0.136 18.894 19.000 0.051 0.000 1.353 169 A HN 0.708 nan 8.150 nan 0.000 0.496 170 D N -0.262 120.163 120.400 0.042 0.000 2.973 170 D HA 0.421 5.061 4.640 0.000 0.000 0.263 170 D C 0.778 177.097 176.300 0.031 0.000 1.266 170 D CA 0.926 54.947 54.000 0.035 0.000 0.975 170 D CB -0.124 40.690 40.800 0.022 0.000 1.032 170 D HN 0.777 nan 8.370 nan 0.000 0.510 171 G N -0.135 108.686 108.800 0.036 0.000 2.168 171 G HA2 -0.282 3.678 3.960 0.000 0.000 0.263 171 G HA3 -0.282 3.678 3.960 0.000 0.000 0.263 171 G C 0.428 175.347 174.900 0.032 0.000 0.977 171 G CA 0.256 45.376 45.100 0.034 0.000 0.659 171 G HN 0.390 nan 8.290 nan 0.000 0.533 172 V N 1.314 121.248 119.914 0.032 0.000 2.427 172 V HA 0.556 4.676 4.120 0.000 0.000 0.286 172 V C 0.867 176.982 176.094 0.034 0.000 1.034 172 V CA -0.826 61.492 62.300 0.030 0.000 0.893 172 V CB 1.780 33.619 31.823 0.026 0.000 0.982 172 V HN 0.290 nan 8.190 nan 0.000 0.452 173 I N 6.167 126.757 120.570 0.033 0.000 2.416 173 I HA 0.342 4.512 4.170 0.000 0.000 0.288 173 I C 0.017 176.153 176.117 0.031 0.000 1.051 173 I CA 0.335 61.656 61.300 0.035 0.000 1.375 173 I CB 0.536 38.557 38.000 0.035 0.000 1.407 173 I HN 0.586 nan 8.210 nan 0.000 0.516 174 I N 4.687 125.276 120.570 0.032 0.000 2.785 174 I HA 0.610 4.780 4.170 0.000 0.000 0.302 174 I C -1.206 174.929 176.117 0.029 0.000 1.069 174 I CA -1.150 60.169 61.300 0.031 0.000 1.045 174 I CB 2.048 40.069 38.000 0.035 0.000 1.236 174 I HN 0.325 nan 8.210 nan 0.000 0.429 175 L N 3.783 125.025 121.223 0.031 0.000 2.317 175 L HA 0.571 4.911 4.340 0.000 0.000 0.281 175 L C -0.705 176.187 176.870 0.036 0.000 1.024 175 L CA 0.389 55.248 54.840 0.031 0.000 0.810 175 L CB 1.104 43.183 42.059 0.033 0.000 1.240 175 L HN 0.828 nan 8.230 nan 0.000 0.427 176 D N 3.439 123.858 120.400 0.031 0.000 4.621 176 D HA -0.179 4.461 4.640 0.000 0.000 0.241 176 D C -1.176 175.146 176.300 0.038 0.000 1.065 176 D CA 0.714 54.736 54.000 0.037 0.000 1.247 176 D CB -0.178 40.657 40.800 0.057 0.000 0.793 176 D HN 0.516 nan 8.370 nan 0.000 0.391 177 L N 2.819 124.059 121.223 0.028 0.000 2.395 177 L HA 0.342 4.682 4.340 0.000 0.000 0.269 177 L C 1.536 178.430 176.870 0.039 0.000 1.133 177 L CA -0.541 54.318 54.840 0.032 0.000 0.812 177 L CB 0.730 42.802 42.059 0.020 0.000 1.125 177 L HN 0.390 nan 8.230 nan 0.000 0.452 178 N N 0.731 119.460 118.700 0.048 0.000 2.381 178 N HA -0.031 4.709 4.740 0.000 0.000 0.254 178 N C 0.896 176.434 175.510 0.048 0.000 1.264 178 N CA -0.605 52.477 53.050 0.054 0.000 0.942 178 N CB 1.087 39.614 38.487 0.067 0.000 1.190 178 N HN 0.580 nan 8.380 nan 0.000 0.495 179 E N 0.541 120.770 120.200 0.049 0.000 2.070 179 E HA -0.200 4.150 4.350 0.000 0.000 0.197 179 E C 1.403 178.034 176.600 0.052 0.000 1.004 179 E CA 1.776 58.200 56.400 0.040 0.000 0.805 179 E CB -0.293 29.434 29.700 0.045 0.000 0.744 179 E HN 0.607 nan 8.360 nan 0.000 0.451 180 T N 0.899 115.514 114.554 0.101 0.000 2.708 180 T HA -0.142 4.208 4.350 0.000 0.000 0.266 180 T C 1.764 176.590 174.700 0.210 0.000 1.037 180 T CA 1.551 63.769 62.100 0.196 0.000 1.146 180 T CB -0.197 68.788 68.868 0.195 0.000 0.865 180 T HN 0.273 nan 8.240 nan 0.000 0.435 181 E N 0.603 120.882 120.200 0.132 0.000 2.150 181 E HA -0.119 4.231 4.350 0.000 0.000 0.193 181 E C 2.094 178.738 176.600 0.073 0.000 0.985 181 E CA 0.682 57.152 56.400 0.116 0.000 0.814 181 E CB -0.034 29.713 29.700 0.080 0.000 0.752 181 E HN 0.342 nan 8.360 nan 0.000 0.466 182 D N 0.476 120.894 120.400 0.030 0.000 2.097 182 D HA -0.161 4.479 4.640 0.000 0.000 0.197 182 D C 1.978 178.234 176.300 -0.073 0.000 0.984 182 D CA 0.936 54.925 54.000 -0.017 0.000 0.826 182 D CB 0.105 40.890 40.800 -0.026 0.000 0.973 182 D HN 0.089 nan 8.370 nan 0.000 0.460 183 M N -1.123 118.394 119.600 -0.138 0.000 2.086 183 M HA -0.144 4.336 4.480 0.000 0.000 0.261 183 M C 1.350 177.351 176.300 -0.498 0.000 1.067 183 M CA 1.746 56.811 55.300 -0.391 0.000 1.116 183 M CB -0.290 31.986 32.600 -0.541 0.000 1.348 183 M HN 0.091 nan 8.290 nan 0.000 0.407 184 W N -0.420 120.884 121.300 0.005 0.000 3.058 184 W HA 0.442 5.102 4.660 0.000 0.000 0.306 184 W C 1.185 177.708 176.519 0.006 0.000 1.188 184 W CA -0.228 57.121 57.345 0.006 0.000 1.651 184 W CB -0.471 28.993 29.460 0.007 0.000 1.051 184 W HN 0.201 nan 8.180 nan 0.000 0.592 185 G N 0.759 109.666 108.800 0.179 0.000 2.539 185 G HA2 0.113 4.074 3.960 0.000 0.000 0.258 185 G HA3 0.113 4.074 3.960 0.000 0.000 0.258 185 G C 0.311 175.256 174.900 0.075 0.000 1.202 185 G CA -0.289 44.881 45.100 0.116 0.000 0.851 185 G HN 0.116 nan 8.290 nan 0.000 0.556 186 E N -0.022 120.218 120.200 0.065 0.000 2.204 186 E HA 0.182 4.532 4.350 0.000 0.000 0.195 186 E C 1.138 177.755 176.600 0.030 0.000 0.990 186 E CA 1.394 57.822 56.400 0.047 0.000 0.821 186 E CB 0.128 29.856 29.700 0.046 0.000 0.750 186 E HN 0.584 nan 8.360 nan 0.000 0.477 187 A N 0.452 123.290 122.820 0.029 0.000 2.520 187 A HA 0.525 4.845 4.320 0.000 0.000 0.298 187 A C -1.731 175.857 177.584 0.007 0.000 1.051 187 A CA -0.775 51.273 52.037 0.018 0.000 0.690 187 A CB 1.617 20.636 19.000 0.032 0.000 1.281 187 A HN -0.024 nan 8.150 nan 0.000 0.402 188 D N 1.359 121.751 120.400 -0.012 0.000 2.620 188 D HA 0.497 5.137 4.640 0.000 0.000 0.252 188 D C -0.912 175.356 176.300 -0.054 0.000 1.207 188 D CA -0.009 53.973 54.000 -0.029 0.000 0.884 188 D CB 1.066 41.845 40.800 -0.036 0.000 1.262 188 D HN 0.480 nan 8.370 nan 0.000 0.552 189 M N 5.752 125.307 119.600 -0.074 0.000 1.960 189 M HA 0.374 4.854 4.480 0.000 0.000 0.271 189 M C -2.745 173.435 176.300 -0.200 0.000 0.862 189 M CA -1.831 53.381 55.300 -0.147 0.000 0.854 189 M CB 1.719 34.242 32.600 -0.129 0.000 1.575 189 M HN 0.093 nan 8.290 nan 0.000 0.375 190 P HA 0.193 nan 4.420 nan 0.000 0.267 190 P C -1.079 176.048 177.300 -0.288 0.000 1.205 190 P CA 0.426 63.415 63.100 -0.184 0.000 0.765 190 P CB 0.628 32.244 31.700 -0.140 0.000 0.828 191 I N 2.069 122.515 120.570 -0.206 0.000 2.569 191 I HA 0.574 4.744 4.170 0.000 0.000 0.290 191 I C -0.274 175.822 176.117 -0.035 0.000 1.088 191 I CA -0.891 60.312 61.300 -0.162 0.000 1.047 191 I CB 2.298 40.238 38.000 -0.101 0.000 1.237 191 I HN 0.289 nan 8.210 nan 0.000 0.421 192 A N 7.616 130.446 122.820 0.017 0.000 2.365 192 A HA 0.963 5.283 4.320 0.000 0.000 0.318 192 A C -0.768 176.844 177.584 0.046 0.000 1.091 192 A CA -0.600 51.447 52.037 0.016 0.000 0.763 192 A CB 1.831 20.828 19.000 -0.005 0.000 1.248 192 A HN 0.695 nan 8.150 nan 0.000 0.442 193 M N 1.613 121.218 119.600 0.010 0.000 2.619 193 M HA 0.440 4.920 4.480 0.000 0.000 0.297 193 M C -0.931 175.332 176.300 -0.062 0.000 1.229 193 M CA -0.293 54.999 55.300 -0.013 0.000 0.860 193 M CB 2.318 34.892 32.600 -0.043 0.000 1.741 193 M HN 0.688 nan 8.290 nan 0.000 0.462 194 M N 2.657 122.213 119.600 -0.073 0.000 2.365 194 M HA 0.224 4.704 4.480 0.000 0.000 0.350 194 M C -1.892 174.272 176.300 -0.226 0.000 1.274 194 M CA -1.580 53.646 55.300 -0.122 0.000 1.252 194 M CB 0.513 33.081 32.600 -0.054 0.000 1.297 194 M HN 0.218 nan 8.290 nan 0.000 0.438 195 P HA -0.066 nan 4.420 nan 0.000 0.217 195 P C 1.106 178.181 177.300 -0.375 0.000 1.150 195 P CA 1.191 63.998 63.100 -0.487 0.000 0.832 195 P CB 0.282 31.461 31.700 -0.867 0.000 0.787 196 S N -0.708 114.754 115.700 -0.396 0.000 2.402 196 S HA -0.031 4.439 4.470 0.000 0.000 0.229 196 S C 1.585 176.139 174.600 -0.076 0.000 1.021 196 S CA 1.019 59.140 58.200 -0.132 0.000 0.974 196 S CB -0.853 62.351 63.200 0.007 0.000 0.800 196 S HN 0.138 nan 8.310 nan 0.000 0.484 197 L N 0.815 121.987 121.223 -0.084 0.000 2.592 197 L HA 0.244 4.584 4.340 0.000 0.000 0.227 197 L C -0.045 176.794 176.870 -0.051 0.000 1.127 197 L CA -0.039 54.772 54.840 -0.048 0.000 0.884 197 L CB -0.639 41.402 42.059 -0.031 0.000 1.065 197 L HN 0.262 nan 8.230 nan 0.000 0.457 198 N N 0.833 119.485 118.700 -0.079 0.000 2.725 198 N HA -0.178 4.562 4.740 0.000 0.000 0.251 198 N C -0.500 174.993 175.510 -0.030 0.000 1.031 198 N CA 0.167 53.178 53.050 -0.066 0.000 0.720 198 N CB -0.469 37.983 38.487 -0.058 0.000 0.930 198 N HN 0.299 nan 8.380 nan 0.000 0.543 199 Q N 0.557 120.341 119.800 -0.026 0.000 2.330 199 Q HA 0.400 4.740 4.340 0.000 0.000 0.269 199 Q C -0.472 175.547 176.000 0.032 0.000 1.022 199 Q CA -0.588 55.219 55.803 0.005 0.000 0.796 199 Q CB 2.243 30.979 28.738 -0.004 0.000 1.271 199 Q HN 0.096 nan 8.270 nan 0.000 0.450 200 V N 2.532 122.491 119.914 0.075 0.000 2.488 200 V HA 0.182 4.302 4.120 0.000 0.000 0.277 200 V C 1.008 177.156 176.094 0.091 0.000 1.046 200 V CA 0.211 62.588 62.300 0.127 0.000 0.986 200 V CB 1.218 33.173 31.823 0.219 0.000 0.989 200 V HN 0.837 nan 8.190 nan 0.000 0.475 201 T N 4.242 118.849 114.554 0.087 0.000 3.056 201 T HA 0.308 4.658 4.350 0.000 0.000 0.241 201 T C 0.152 174.889 174.700 0.061 0.000 1.006 201 T CA 0.355 62.488 62.100 0.055 0.000 1.115 201 T CB 0.193 69.080 68.868 0.032 0.000 0.939 201 T HN 0.412 nan 8.240 nan 0.000 0.462 202 L N 0.900 122.171 121.223 0.081 0.000 2.408 202 L HA 0.710 5.050 4.340 0.000 0.000 0.268 202 L C -2.105 174.854 176.870 0.147 0.000 0.986 202 L CA -1.079 53.805 54.840 0.074 0.000 0.820 202 L CB 2.302 44.367 42.059 0.009 0.000 1.303 202 L HN 0.173 nan 8.230 nan 0.000 0.411 203 F N 3.753 123.693 119.950 -0.018 0.000 2.689 203 F HA 0.482 5.009 4.527 0.000 0.000 0.332 203 F C -1.166 174.614 175.800 -0.034 0.000 1.209 203 F CA -0.096 57.893 58.000 -0.018 0.000 1.028 203 F CB 1.622 40.608 39.000 -0.022 0.000 1.291 203 F HN 0.474 nan 8.300 nan 0.000 0.500 204 Q N 5.562 125.264 119.800 -0.163 0.000 2.315 204 Q HA 0.598 4.938 4.340 0.000 0.000 0.273 204 Q C -1.991 173.927 176.000 -0.137 0.000 1.053 204 Q CA -1.158 54.611 55.803 -0.057 0.000 0.817 204 Q CB 3.521 32.218 28.738 -0.069 0.000 1.326 204 Q HN 0.649 nan 8.270 nan 0.000 0.423 205 L N 2.433 123.638 121.223 -0.030 0.000 2.381 205 L HA 0.565 4.905 4.340 0.000 0.000 0.274 205 L C -1.687 175.165 176.870 -0.029 0.000 0.988 205 L CA -0.117 54.702 54.840 -0.035 0.000 0.824 205 L CB 1.712 43.782 42.059 0.018 0.000 1.263 205 L HN 0.739 nan 8.230 nan 0.000 0.410 206 N N 3.666 122.344 118.700 -0.037 0.000 2.354 206 N HA 0.930 5.670 4.740 0.000 0.000 0.287 206 N C -0.126 175.369 175.510 -0.025 0.000 1.016 206 N CA -0.114 52.916 53.050 -0.033 0.000 0.871 206 N CB 2.168 40.629 38.487 -0.043 0.000 1.299 206 N HN 1.015 nan 8.380 nan 0.000 0.482 207 G N 0.228 109.017 108.800 -0.019 0.000 2.297 207 G HA2 0.123 4.083 3.960 0.000 0.000 0.209 207 G HA3 0.123 4.083 3.960 0.000 0.000 0.209 207 G C -1.494 173.404 174.900 -0.002 0.000 1.267 207 G CA -0.614 44.481 45.100 -0.009 0.000 1.127 207 G HN 0.753 nan 8.290 nan 0.000 0.498 208 S N -0.309 115.397 115.700 0.010 0.000 2.571 208 S HA 0.833 5.303 4.470 0.000 0.000 0.284 208 S C -0.454 174.164 174.600 0.030 0.000 1.128 208 S CA -0.347 57.861 58.200 0.013 0.000 0.970 208 S CB 0.988 64.195 63.200 0.013 0.000 1.039 208 S HN 0.676 nan 8.310 nan 0.000 0.485 209 M N 2.646 122.266 119.600 0.032 0.000 2.413 209 M HA 0.285 4.765 4.480 0.000 0.000 0.287 209 M C -0.391 175.944 176.300 0.059 0.000 1.186 209 M CA -0.632 54.706 55.300 0.063 0.000 0.927 209 M CB 2.517 35.185 32.600 0.113 0.000 1.715 209 M HN 0.727 nan 8.290 nan 0.000 0.478 210 T N -0.841 113.756 114.554 0.072 0.000 2.913 210 T HA 0.320 4.670 4.350 0.000 0.000 0.297 210 T C -2.181 172.592 174.700 0.122 0.000 1.029 210 T CA -1.318 60.824 62.100 0.070 0.000 1.104 210 T CB 0.711 69.616 68.868 0.061 0.000 0.964 210 T HN 0.357 nan 8.240 nan 0.000 0.532 211 P HA -0.140 nan 4.420 nan 0.000 0.218 211 P C 0.931 178.388 177.300 0.262 0.000 1.152 211 P CA 1.182 64.396 63.100 0.190 0.000 0.857 211 P CB 0.044 31.810 31.700 0.110 0.000 0.787 212 D N -0.506 119.987 120.400 0.154 0.000 2.078 212 D HA -0.148 4.492 4.640 0.000 0.000 0.193 212 D C 1.915 178.284 176.300 0.115 0.000 0.990 212 D CA 1.170 55.239 54.000 0.116 0.000 0.827 212 D CB -0.789 40.056 40.800 0.075 0.000 0.975 212 D HN 0.307 nan 8.370 nan 0.000 0.451 213 E N -0.067 120.204 120.200 0.119 0.000 2.097 213 E HA -0.194 4.156 4.350 0.000 0.000 0.196 213 E C 1.965 178.653 176.600 0.147 0.000 1.000 213 E CA 0.645 57.111 56.400 0.110 0.000 0.804 213 E CB -0.306 29.455 29.700 0.101 0.000 0.740 213 E HN 0.264 nan 8.360 nan 0.000 0.454 214 F N 1.867 121.853 119.950 0.058 0.000 2.065 214 F HA -0.223 4.304 4.527 0.000 0.000 0.298 214 F C 2.206 178.085 175.800 0.133 0.000 1.112 214 F CA 1.710 59.753 58.000 0.072 0.000 1.212 214 F CB -0.149 38.876 39.000 0.042 0.000 0.975 214 F HN -0.234 nan 8.300 nan 0.000 0.476 215 R N -0.198 120.149 120.500 -0.255 0.000 2.115 215 R HA -0.129 4.211 4.340 0.000 0.000 0.230 215 R C 2.336 178.595 176.300 -0.069 0.000 1.111 215 R CA 1.624 57.568 56.100 -0.261 0.000 0.976 215 R CB -0.274 29.995 30.300 -0.052 0.000 0.870 215 R HN 0.502 nan 8.270 nan 0.000 0.445 216 Q N -0.469 119.321 119.800 -0.016 0.000 2.016 216 Q HA -0.073 4.267 4.340 0.000 0.000 0.200 216 Q C 2.191 178.198 176.000 0.012 0.000 0.978 216 Q CA 1.563 57.368 55.803 0.003 0.000 0.833 216 Q CB -0.119 28.632 28.738 0.021 0.000 0.895 216 Q HN 0.335 nan 8.270 nan 0.000 0.427 217 A N 0.587 123.425 122.820 0.030 0.000 1.940 217 A HA -0.219 4.101 4.320 0.000 0.000 0.219 217 A C 1.877 179.514 177.584 0.088 0.000 1.176 217 A CA 1.227 53.293 52.037 0.049 0.000 0.631 217 A CB -0.778 18.261 19.000 0.064 0.000 0.814 217 A HN 0.426 nan 8.150 nan 0.000 0.446 218 F N 1.483 121.339 119.950 -0.155 0.000 2.102 218 F HA -0.160 4.367 4.527 0.000 0.000 0.298 218 F C 1.796 177.539 175.800 -0.095 0.000 1.105 218 F CA 1.786 59.695 58.000 -0.152 0.000 1.239 218 F CB -0.591 38.203 39.000 -0.342 0.000 0.991 218 F HN 0.278 nan 8.300 nan 0.000 0.474 219 D N 0.133 120.463 120.400 -0.117 0.000 2.123 219 D HA -0.183 4.457 4.640 0.000 0.000 0.196 219 D C 2.327 178.558 176.300 -0.115 0.000 0.992 219 D CA 1.266 55.157 54.000 -0.181 0.000 0.833 219 D CB -0.635 40.100 40.800 -0.109 0.000 0.954 219 D HN 0.317 nan 8.370 nan 0.000 0.455 220 L N 0.913 122.106 121.223 -0.050 0.000 2.056 220 L HA -0.018 4.322 4.340 0.000 0.000 0.207 220 L C 2.176 179.032 176.870 -0.023 0.000 1.078 220 L CA 1.649 56.474 54.840 -0.025 0.000 0.749 220 L CB -0.772 41.287 42.059 0.000 0.000 0.901 220 L HN -0.033 nan 8.230 nan 0.000 0.433 221 A N -0.909 121.907 122.820 -0.006 0.000 1.917 221 A HA -0.206 4.114 4.320 0.000 0.000 0.219 221 A C 2.258 179.824 177.584 -0.029 0.000 1.182 221 A CA 2.291 54.331 52.037 0.005 0.000 0.633 221 A CB -1.239 17.800 19.000 0.065 0.000 0.819 221 A HN 0.332 nan 8.150 nan 0.000 0.448 222 V N -0.064 119.797 119.914 -0.089 0.000 2.233 222 V HA -0.325 3.795 4.120 0.000 0.000 0.247 222 V C 2.456 178.507 176.094 -0.071 0.000 1.050 222 V CA 2.507 64.738 62.300 -0.115 0.000 1.010 222 V CB -0.788 30.912 31.823 -0.205 0.000 0.637 222 V HN 0.572 nan 8.190 nan 0.000 0.444 223 K N 0.141 120.503 120.400 -0.063 0.000 2.074 223 K HA -0.182 4.139 4.320 0.000 0.000 0.209 223 K C 2.210 178.800 176.600 -0.017 0.000 1.048 223 K CA 1.631 57.897 56.287 -0.035 0.000 0.926 223 K CB -0.744 31.740 32.500 -0.027 0.000 0.713 223 K HN 0.588 nan 8.250 nan 0.000 0.444 224 G N 1.301 110.094 108.800 -0.012 0.000 2.433 224 G HA2 -0.246 3.714 3.960 0.000 0.000 0.216 224 G HA3 -0.246 3.714 3.960 0.000 0.000 0.216 224 G C 1.497 176.394 174.900 -0.004 0.000 1.186 224 G CA 0.828 45.928 45.100 -0.000 0.000 0.779 224 G HN 0.161 nan 8.290 nan 0.000 0.543 225 I N 1.283 121.849 120.570 -0.006 0.000 2.248 225 I HA -0.246 3.924 4.170 0.000 0.000 0.248 225 I C 2.522 178.657 176.117 0.030 0.000 1.107 225 I CA 1.027 62.329 61.300 0.003 0.000 1.373 225 I CB -0.168 37.819 38.000 -0.021 0.000 1.055 225 I HN 0.110 nan 8.210 nan 0.000 0.418 226 N N 0.849 119.557 118.700 0.013 0.000 2.142 226 N HA -0.123 4.617 4.740 0.000 0.000 0.186 226 N C 1.901 177.447 175.510 0.061 0.000 1.023 226 N CA 1.435 54.519 53.050 0.055 0.000 0.852 226 N CB -0.349 38.150 38.487 0.019 0.000 0.998 226 N HN 0.360 nan 8.380 nan 0.000 0.424 227 I N 1.157 121.722 120.570 -0.009 0.000 2.208 227 I HA -0.236 3.934 4.170 0.000 0.000 0.245 227 I C 2.029 178.060 176.117 -0.143 0.000 1.097 227 I CA 0.955 62.202 61.300 -0.089 0.000 1.363 227 I CB -0.271 37.656 38.000 -0.121 0.000 1.051 227 I HN 0.029 nan 8.210 nan 0.000 0.413 228 I N -0.361 120.164 120.570 -0.076 0.000 2.179 228 I HA -0.344 3.826 4.170 0.000 0.000 0.242 228 I C 2.638 178.789 176.117 0.057 0.000 1.088 228 I CA 1.554 62.841 61.300 -0.022 0.000 1.357 228 I CB -0.594 37.447 38.000 0.068 0.000 1.051 228 I HN 0.193 nan 8.210 nan 0.000 0.409 229 Y N 2.356 122.636 120.300 -0.034 0.000 2.193 229 Y HA -0.284 4.266 4.550 0.000 0.000 0.285 229 Y C 2.370 178.251 175.900 -0.032 0.000 1.166 229 Y CA 1.560 59.650 58.100 -0.017 0.000 1.181 229 Y CB -0.509 37.940 38.460 -0.017 0.000 0.976 229 Y HN 0.226 nan 8.280 nan 0.000 0.520 230 N N 0.124 118.758 118.700 -0.111 0.000 2.188 230 N HA -0.127 4.613 4.740 0.000 0.000 0.184 230 N C 1.884 177.280 175.510 -0.191 0.000 1.018 230 N CA 1.540 54.475 53.050 -0.191 0.000 0.858 230 N CB -0.362 38.060 38.487 -0.108 0.000 0.989 230 N HN 0.415 nan 8.380 nan 0.000 0.426 231 L N 1.269 122.388 121.223 -0.175 0.000 2.141 231 L HA -0.075 4.265 4.340 0.000 0.000 0.209 231 L C 2.145 178.924 176.870 -0.151 0.000 1.094 231 L CA 0.951 55.686 54.840 -0.176 0.000 0.763 231 L CB -0.349 41.575 42.059 -0.225 0.000 0.908 231 L HN 0.122 nan 8.230 nan 0.000 0.437 232 E N 0.054 120.184 120.200 -0.117 0.000 2.051 232 E HA -0.194 4.156 4.350 0.000 0.000 0.192 232 E C 2.378 178.896 176.600 -0.136 0.000 0.991 232 E CA 0.809 57.163 56.400 -0.076 0.000 0.799 232 E CB -0.052 29.657 29.700 0.016 0.000 0.748 232 E HN 0.335 nan 8.360 nan 0.000 0.449 233 R N 0.688 121.038 120.500 -0.251 0.000 2.103 233 R HA -0.190 4.150 4.340 0.000 0.000 0.242 233 R C 2.298 178.515 176.300 -0.138 0.000 1.142 233 R CA 1.403 57.366 56.100 -0.230 0.000 0.960 233 R CB -0.204 29.906 30.300 -0.317 0.000 0.858 233 R HN 0.100 nan 8.270 nan 0.000 0.439 234 E N 0.559 120.680 120.200 -0.131 0.000 2.072 234 E HA -0.076 4.274 4.350 0.000 0.000 0.191 234 E C 1.688 178.242 176.600 -0.076 0.000 0.985 234 E CA 1.553 57.897 56.400 -0.095 0.000 0.801 234 E CB -0.194 29.448 29.700 -0.098 0.000 0.750 234 E HN 0.290 nan 8.360 nan 0.000 0.452 235 A N 0.120 122.886 122.820 -0.089 0.000 2.019 235 A HA -0.108 4.212 4.320 0.000 0.000 0.219 235 A C 2.101 179.666 177.584 -0.032 0.000 1.164 235 A CA 1.193 53.189 52.037 -0.067 0.000 0.644 235 A CB -0.552 18.394 19.000 -0.091 0.000 0.805 235 A HN 0.337 nan 8.150 nan 0.000 0.449 236 L N -0.561 120.639 121.223 -0.038 0.000 2.027 236 L HA -0.078 4.262 4.340 0.000 0.000 0.206 236 L C 2.350 179.210 176.870 -0.016 0.000 1.074 236 L CA 2.085 56.911 54.840 -0.022 0.000 0.745 236 L CB -0.468 41.572 42.059 -0.032 0.000 0.898 236 L HN 0.300 nan 8.230 nan 0.000 0.433 237 K N -1.059 119.326 120.400 -0.025 0.000 2.001 237 K HA -0.059 4.261 4.320 0.000 0.000 0.208 237 K C 1.877 178.475 176.600 -0.003 0.000 1.048 237 K CA 1.624 57.901 56.287 -0.016 0.000 0.932 237 K CB -0.203 32.283 32.500 -0.024 0.000 0.715 237 K HN 0.400 nan 8.250 nan 0.000 0.437 238 S N -0.402 115.298 115.700 -0.000 0.000 2.540 238 S HA 0.207 4.677 4.470 0.000 0.000 0.218 238 S C 0.521 175.151 174.600 0.051 0.000 0.977 238 S CA -0.046 58.167 58.200 0.022 0.000 0.918 238 S CB 0.400 63.613 63.200 0.022 0.000 0.806 238 S HN 0.161 nan 8.310 nan 0.000 0.496 239 K N -0.999 119.426 120.400 0.041 0.000 3.548 239 K HA -0.212 4.108 4.320 0.000 0.000 0.310 239 K C -0.724 175.965 176.600 0.147 0.000 1.282 239 K CA 1.679 58.005 56.287 0.065 0.000 1.008 239 K CB -1.722 30.808 32.500 0.049 0.000 1.265 239 K HN 0.724 nan 8.250 nan 0.000 0.430 240 Y N -1.104 119.174 120.300 -0.037 0.000 2.399 240 Y HA 0.535 5.085 4.550 0.000 0.000 0.327 240 Y C -1.476 174.397 175.900 -0.045 0.000 1.111 240 Y CA -1.104 56.971 58.100 -0.042 0.000 1.047 240 Y CB 1.717 40.159 38.460 -0.029 0.000 1.259 240 Y HN -0.228 nan 8.280 nan 0.000 0.434 241 V N 5.835 125.369 119.914 -0.634 0.000 2.760 241 V HA 0.513 4.633 4.120 0.000 0.000 0.309 241 V C -1.182 174.568 176.094 -0.572 0.000 1.077 241 V CA -0.865 61.143 62.300 -0.486 0.000 0.910 241 V CB 2.234 33.893 31.823 -0.273 0.000 1.008 241 V HN 0.734 nan 8.190 nan 0.000 0.424 242 E N 3.625 123.607 120.200 -0.364 0.000 2.246 242 E HA 0.450 4.800 4.350 0.000 0.000 0.266 242 E C -1.849 174.743 176.600 -0.012 0.000 0.880 242 E CA -0.512 55.759 56.400 -0.215 0.000 0.762 242 E CB 3.030 32.603 29.700 -0.212 0.000 1.180 242 E HN 0.524 nan 8.360 nan 0.000 0.416 243 F N 2.246 122.115 119.950 -0.136 0.000 2.577 243 F HA 0.386 4.913 4.527 0.000 0.000 0.344 243 F C -0.186 175.584 175.800 -0.050 0.000 1.145 243 F CA -0.572 57.378 58.000 -0.084 0.000 0.996 243 F CB 0.586 39.539 39.000 -0.078 0.000 1.248 243 F HN 0.358 nan 8.300 nan 0.000 0.447 244 K N 4.668 124.747 120.400 -0.535 0.000 2.350 244 K HA 0.249 4.569 4.320 0.000 0.000 0.279 244 K C 0.141 176.204 176.600 -0.895 0.000 1.027 244 K CA -0.330 55.656 56.287 -0.502 0.000 0.969 244 K CB -0.063 32.251 32.500 -0.310 0.000 0.954 244 K HN 0.805 nan 8.250 nan 0.000 0.474 245 E N 1.633 121.547 120.200 -0.478 0.000 2.568 245 E HA 0.042 4.392 4.350 0.000 0.000 0.262 245 E C -0.002 176.412 176.600 -0.310 0.000 0.961 245 E CA 0.850 57.062 56.400 -0.313 0.000 0.945 245 E CB 0.150 29.794 29.700 -0.094 0.000 0.924 245 E HN 0.762 nan 8.360 nan 0.000 0.467 246 E N 0.616 120.755 120.200 -0.102 0.000 2.437 246 E HA 0.443 4.793 4.350 0.000 0.000 0.280 246 E C -0.531 176.143 176.600 0.123 0.000 1.044 246 E CA -1.235 55.172 56.400 0.012 0.000 0.826 246 E CB 0.602 30.294 29.700 -0.015 0.000 1.358 246 E HN 0.423 nan 8.360 nan 0.000 0.459 247 G N 0.750 109.598 108.800 0.079 0.000 2.365 247 G HA2 0.356 4.316 3.960 0.000 0.000 0.249 247 G HA3 0.356 4.316 3.960 0.000 0.000 0.249 247 G C 0.254 175.207 174.900 0.088 0.000 1.288 247 G CA -0.374 44.770 45.100 0.073 0.000 0.887 247 G HN 0.245 nan 8.290 nan 0.000 0.524 248 V N 0.000 119.959 119.914 0.074 0.000 2.409 248 V HA 0.000 4.120 4.120 0.000 0.000 0.244 248 V CA 0.000 62.334 62.300 0.056 0.000 1.235 248 V CB 0.000 31.847 31.823 0.040 0.000 1.184 248 V HN 0.000 nan 8.190 nan 0.000 0.556