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 3eyd_1_A DATA FIRST_RESID 1 DATA SEQUENCE APITAYAQQT RGLLGCIITS LTGRDKNQVE GEVQIVSTAT QTFLATCING DATA SEQUENCE VCWTVYHGAG TRTIASPKGP VIQMYTNVDQ DLVGWPAPQG SRSLTPCTCG DATA SEQUENCE SSDLYLVTRH ADVIPVRRRG DSRGSLLSPR PISYLKGSSG GPLLCPAGHA DATA SEQUENCE VGLFRAAVCT RGVAKAVDFI PVENLETTMR S 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.550 177.584 -0.056 0.000 1.274 1 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 1 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 2 P HA 0.518 nan 4.420 nan 0.000 0.275 2 P C -0.695 176.538 177.300 -0.111 0.000 1.227 2 P CA -0.071 62.966 63.100 -0.105 0.000 0.781 2 P CB 0.493 32.145 31.700 -0.080 0.000 0.906 3 I N 2.683 123.150 120.570 -0.172 0.000 2.363 3 I HA 0.117 4.287 4.170 -0.000 0.000 0.292 3 I C 1.059 177.116 176.117 -0.099 0.000 1.075 3 I CA 0.090 61.305 61.300 -0.142 0.000 1.333 3 I CB 0.424 38.308 38.000 -0.193 0.000 1.415 3 I HN 0.481 nan 8.210 nan 0.000 0.502 4 T N 3.026 117.548 114.554 -0.053 0.000 2.924 4 T HA 0.920 5.270 4.350 -0.000 0.000 0.291 4 T C -0.555 174.144 174.700 -0.003 0.000 1.045 4 T CA -0.874 61.218 62.100 -0.014 0.000 1.015 4 T CB 2.452 71.326 68.868 0.010 0.000 1.103 4 T HN 0.674 nan 8.240 nan 0.000 0.496 5 A N 1.204 124.041 122.820 0.028 0.000 2.612 5 A HA 0.806 5.126 4.320 -0.000 0.000 0.293 5 A C -1.752 175.889 177.584 0.095 0.000 1.075 5 A CA -1.172 50.864 52.037 -0.002 0.000 0.680 5 A CB 1.200 20.178 19.000 -0.037 0.000 1.279 5 A HN 1.522 nan 8.150 nan 0.000 0.411 6 Y N -1.345 118.953 120.300 -0.003 0.000 2.562 6 Y HA 0.889 5.439 4.550 -0.000 0.000 0.345 6 Y C -0.267 175.632 175.900 -0.002 0.000 1.045 6 Y CA -0.962 57.138 58.100 -0.000 0.000 1.028 6 Y CB 1.182 39.641 38.460 -0.003 0.000 1.297 6 Y HN 1.280 nan 8.280 nan 0.000 0.463 7 A N 2.160 125.122 122.820 0.238 0.000 2.354 7 A HA 0.846 5.166 4.320 -0.000 0.000 0.321 7 A C -1.262 176.436 177.584 0.190 0.000 1.125 7 A CA -0.946 51.168 52.037 0.128 0.000 0.799 7 A CB 1.691 20.732 19.000 0.068 0.000 1.293 7 A HN 0.824 nan 8.150 nan 0.000 0.452 8 Q N 0.593 120.461 119.800 0.114 0.000 2.281 8 Q HA 0.254 4.594 4.340 -0.000 0.000 0.263 8 Q C -1.321 174.704 176.000 0.040 0.000 0.989 8 Q CA -0.405 55.455 55.803 0.095 0.000 0.852 8 Q CB 2.451 31.269 28.738 0.134 0.000 1.337 8 Q HN 0.821 nan 8.270 nan 0.000 0.418 9 Q N 1.308 121.124 119.800 0.027 0.000 2.286 9 Q HA 0.185 4.525 4.340 -0.000 0.000 0.257 9 Q C 0.296 176.296 176.000 -0.000 0.000 0.941 9 Q CA 0.355 56.162 55.803 0.006 0.000 0.912 9 Q CB 0.970 29.711 28.738 0.006 0.000 1.192 9 Q HN 0.864 nan 8.270 nan 0.000 0.410 10 T N 0.818 115.364 114.554 -0.014 0.000 3.015 10 T HA 0.198 4.548 4.350 -0.000 0.000 0.250 10 T C 0.329 175.015 174.700 -0.024 0.000 1.057 10 T CA -0.179 61.910 62.100 -0.018 0.000 1.066 10 T CB 0.209 69.061 68.868 -0.026 0.000 0.959 10 T HN 0.721 nan 8.240 nan 0.000 0.488 11 R N -0.526 119.958 120.500 -0.027 0.000 2.692 11 R HA 0.711 5.051 4.340 -0.000 0.000 0.269 11 R C -0.263 176.022 176.300 -0.025 0.000 1.030 11 R CA -1.083 55.001 56.100 -0.028 0.000 0.882 11 R CB 0.662 30.941 30.300 -0.036 0.000 1.250 11 R HN 0.060 nan 8.270 nan 0.000 0.465 12 G N 0.329 109.117 108.800 -0.020 0.000 2.557 12 G HA2 0.347 4.307 3.960 -0.000 0.000 0.302 12 G HA3 0.347 4.307 3.960 -0.000 0.000 0.302 12 G C 0.221 175.111 174.900 -0.017 0.000 1.311 12 G CA -0.911 44.179 45.100 -0.015 0.000 1.030 12 G HN 0.479 nan 8.290 nan 0.000 0.509 13 L N -0.564 120.652 121.223 -0.011 0.000 2.012 13 L HA -0.039 4.301 4.340 -0.000 0.000 0.210 13 L C 2.533 179.397 176.870 -0.010 0.000 1.073 13 L CA 1.640 56.474 54.840 -0.009 0.000 0.748 13 L CB -0.478 41.579 42.059 -0.002 0.000 0.891 13 L HN 0.453 nan 8.230 nan 0.000 0.431 14 L N -0.641 120.576 121.223 -0.010 0.000 2.072 14 L HA 0.060 4.400 4.340 -0.000 0.000 0.205 14 L C 2.317 179.178 176.870 -0.015 0.000 1.079 14 L CA 1.965 56.799 54.840 -0.010 0.000 0.752 14 L CB -1.351 40.704 42.059 -0.008 0.000 0.906 14 L HN 0.282 nan 8.230 nan 0.000 0.436 15 G N -1.472 107.317 108.800 -0.018 0.000 2.422 15 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.218 15 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.218 15 G C 1.817 176.699 174.900 -0.029 0.000 1.146 15 G CA 0.895 45.982 45.100 -0.023 0.000 0.769 15 G HN 0.546 nan 8.290 nan 0.000 0.547 16 C N 0.357 119.638 119.300 -0.031 0.000 2.436 16 C HA 0.055 4.515 4.460 -0.000 0.000 0.277 16 C C 2.887 177.858 174.990 -0.033 0.000 1.241 16 C CA 0.875 59.870 59.018 -0.039 0.000 1.721 16 C CB -1.046 26.671 27.740 -0.039 0.000 2.043 16 C HN 0.466 nan 8.230 nan 0.000 0.472 17 I N 0.716 121.273 120.570 -0.022 0.000 2.208 17 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 17 I C 2.342 178.448 176.117 -0.018 0.000 1.097 17 I CA 1.842 63.132 61.300 -0.016 0.000 1.363 17 I CB -0.408 37.587 38.000 -0.009 0.000 1.051 17 I HN 0.360 nan 8.210 nan 0.000 0.413 18 I N 0.209 120.767 120.570 -0.019 0.000 2.202 18 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 18 I C 2.451 178.553 176.117 -0.026 0.000 1.091 18 I CA 1.546 62.834 61.300 -0.020 0.000 1.368 18 I CB -0.583 37.406 38.000 -0.019 0.000 1.058 18 I HN 0.198 nan 8.210 nan 0.000 0.410 19 T N -0.545 113.989 114.554 -0.034 0.000 2.881 19 T HA -0.159 4.191 4.350 -0.000 0.000 0.270 19 T C 2.073 176.743 174.700 -0.048 0.000 1.068 19 T CA 1.544 63.617 62.100 -0.044 0.000 1.131 19 T CB -0.146 68.689 68.868 -0.055 0.000 0.871 19 T HN 0.277 nan 8.240 nan 0.000 0.479 20 S N 0.561 116.237 115.700 -0.041 0.000 2.357 20 S HA -0.019 4.451 4.470 -0.000 0.000 0.221 20 S C 1.844 176.429 174.600 -0.026 0.000 1.031 20 S CA 0.641 58.819 58.200 -0.037 0.000 0.982 20 S CB -0.270 62.915 63.200 -0.025 0.000 0.853 20 S HN 0.194 nan 8.310 nan 0.000 0.458 21 L N 1.372 122.583 121.223 -0.019 0.000 2.093 21 L HA 0.022 4.362 4.340 -0.000 0.000 0.208 21 L C 2.653 179.513 176.870 -0.017 0.000 1.085 21 L CA 1.744 56.576 54.840 -0.013 0.000 0.755 21 L CB -1.510 40.543 42.059 -0.010 0.000 0.904 21 L HN 0.286 nan 8.230 nan 0.000 0.435 22 T N -1.103 113.438 114.554 -0.023 0.000 2.812 22 T HA 0.051 4.401 4.350 -0.000 0.000 0.264 22 T C 1.517 176.199 174.700 -0.030 0.000 1.042 22 T CA 1.254 63.339 62.100 -0.024 0.000 1.140 22 T CB -0.390 68.462 68.868 -0.027 0.000 0.870 22 T HN 0.517 nan 8.240 nan 0.000 0.445 23 G N 1.757 110.533 108.800 -0.041 0.000 2.162 23 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.260 23 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.260 23 G C 0.276 175.141 174.900 -0.060 0.000 0.976 23 G CA 0.390 45.459 45.100 -0.052 0.000 0.655 23 G HN 0.674 nan 8.290 nan 0.000 0.533 24 R N 0.481 120.949 120.500 -0.052 0.000 2.337 24 R HA 0.515 4.855 4.340 -0.000 0.000 0.319 24 R C -1.734 174.532 176.300 -0.056 0.000 0.954 24 R CA -0.709 55.361 56.100 -0.052 0.000 0.840 24 R CB 0.881 31.158 30.300 -0.038 0.000 1.164 24 R HN 0.052 nan 8.270 nan 0.000 0.472 25 D N 3.610 123.970 120.400 -0.067 0.000 2.381 25 D HA 0.191 4.831 4.640 -0.000 0.000 0.235 25 D C -0.186 176.080 176.300 -0.057 0.000 1.068 25 D CA -0.439 53.520 54.000 -0.068 0.000 0.832 25 D CB 1.512 42.257 40.800 -0.091 0.000 1.101 25 D HN 0.416 nan 8.370 nan 0.000 0.515 26 K N 2.316 122.689 120.400 -0.046 0.000 2.374 26 K HA 0.161 4.481 4.320 -0.000 0.000 0.196 26 K C 0.329 176.908 176.600 -0.036 0.000 1.023 26 K CA -0.252 56.012 56.287 -0.038 0.000 1.103 26 K CB -0.042 32.440 32.500 -0.030 0.000 0.848 26 K HN 0.487 nan 8.250 nan 0.000 0.528 27 N N 1.976 120.652 118.700 -0.040 0.000 2.381 27 N HA -0.060 4.680 4.740 -0.000 0.000 0.241 27 N C 0.154 175.643 175.510 -0.035 0.000 1.279 27 N CA 0.192 53.220 53.050 -0.036 0.000 0.896 27 N CB 0.536 38.999 38.487 -0.041 0.000 1.118 27 N HN 0.101 nan 8.380 nan 0.000 0.438 28 Q N 1.114 120.898 119.800 -0.026 0.000 2.306 28 Q HA 0.320 4.660 4.340 -0.000 0.000 0.241 28 Q C -1.225 174.760 176.000 -0.025 0.000 0.948 28 Q CA -0.499 55.291 55.803 -0.022 0.000 0.886 28 Q CB 0.948 29.678 28.738 -0.013 0.000 1.227 28 Q HN 0.261 nan 8.270 nan 0.000 0.457 29 V N 2.945 122.844 119.914 -0.025 0.000 2.628 29 V HA 0.526 4.646 4.120 -0.000 0.000 0.306 29 V C -0.734 175.350 176.094 -0.018 0.000 1.045 29 V CA -0.556 61.727 62.300 -0.028 0.000 0.905 29 V CB 1.869 33.670 31.823 -0.038 0.000 0.997 29 V HN 0.909 nan 8.190 nan 0.000 0.436 30 E N 1.304 121.492 120.200 -0.020 0.000 2.412 30 E HA 0.662 5.012 4.350 -0.000 0.000 0.279 30 E C -0.298 176.279 176.600 -0.037 0.000 0.984 30 E CA -0.337 56.053 56.400 -0.017 0.000 0.788 30 E CB 2.459 32.160 29.700 0.001 0.000 1.277 30 E HN 1.208 nan 8.360 nan 0.000 0.455 31 G N 1.139 109.910 108.800 -0.048 0.000 2.707 31 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.686 31 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.686 31 G C -0.126 174.747 174.900 -0.046 0.000 1.315 31 G CA -0.243 44.811 45.100 -0.077 0.000 0.832 31 G HN 0.531 nan 8.290 nan 0.000 0.573 32 E N -1.340 118.830 120.200 -0.050 0.000 2.216 32 E HA 0.307 4.657 4.350 -0.000 0.000 0.192 32 E C 1.161 177.766 176.600 0.008 0.000 0.973 32 E CA 0.975 57.367 56.400 -0.013 0.000 0.851 32 E CB 0.516 30.204 29.700 -0.019 0.000 0.804 32 E HN 0.574 nan 8.360 nan 0.000 0.477 33 V N 2.257 122.161 119.914 -0.016 0.000 2.459 33 V HA 0.295 4.415 4.120 -0.000 0.000 0.295 33 V C -0.508 175.574 176.094 -0.020 0.000 1.029 33 V CA -0.923 61.380 62.300 0.004 0.000 0.874 33 V CB 1.658 33.481 31.823 -0.000 0.000 0.985 33 V HN 0.033 nan 8.190 nan 0.000 0.438 34 Q N 3.948 123.743 119.800 -0.009 0.000 2.293 34 Q HA 0.570 4.910 4.340 -0.000 0.000 0.261 34 Q C -0.585 175.373 176.000 -0.070 0.000 0.960 34 Q CA -0.487 55.289 55.803 -0.046 0.000 0.882 34 Q CB 2.669 31.375 28.738 -0.054 0.000 1.275 34 Q HN 0.659 nan 8.270 nan 0.000 0.445 35 I N 2.010 122.525 120.570 -0.092 0.000 2.396 35 I HA 0.210 4.380 4.170 -0.000 0.000 0.289 35 I C 0.101 176.103 176.117 -0.191 0.000 1.056 35 I CA -0.442 60.785 61.300 -0.121 0.000 1.365 35 I CB 0.748 38.691 38.000 -0.096 0.000 1.407 35 I HN 0.120 nan 8.210 nan 0.000 0.509 36 V N 5.684 125.408 119.914 -0.317 0.000 2.815 36 V HA 0.590 4.710 4.120 -0.000 0.000 0.314 36 V C -0.183 175.558 176.094 -0.588 0.000 1.064 36 V CA -0.106 61.918 62.300 -0.460 0.000 0.952 36 V CB 2.525 34.033 31.823 -0.524 0.000 1.020 36 V HN 0.833 nan 8.190 nan 0.000 0.439 37 S N 1.224 116.671 115.700 -0.421 0.000 2.588 37 S HA 0.813 5.283 4.470 -0.000 0.000 0.275 37 S C -0.514 174.018 174.600 -0.114 0.000 1.130 37 S CA -0.415 57.633 58.200 -0.253 0.000 0.855 37 S CB 2.250 65.375 63.200 -0.126 0.000 1.116 37 S HN 1.069 nan 8.310 nan 0.000 0.472 38 T N -1.772 112.797 114.554 0.026 0.000 2.742 38 T HA 0.778 5.128 4.350 -0.000 0.000 0.282 38 T C 0.966 175.698 174.700 0.053 0.000 1.025 38 T CA -0.136 62.007 62.100 0.072 0.000 1.020 38 T CB 0.998 69.969 68.868 0.171 0.000 1.317 38 T HN 0.572 nan 8.240 nan 0.000 0.538 39 A N 0.131 122.979 122.820 0.046 0.000 2.014 39 A HA 0.144 4.464 4.320 -0.000 0.000 0.218 39 A C 2.163 179.776 177.584 0.048 0.000 1.163 39 A CA 1.837 53.895 52.037 0.035 0.000 0.652 39 A CB -1.466 17.549 19.000 0.026 0.000 0.808 39 A HN 0.877 nan 8.150 nan 0.000 0.449 40 T N -0.220 114.374 114.554 0.066 0.000 2.852 40 T HA 0.081 4.431 4.350 -0.000 0.000 0.256 40 T C 0.960 175.716 174.700 0.094 0.000 1.038 40 T CA 1.183 63.325 62.100 0.070 0.000 1.141 40 T CB -0.088 68.818 68.868 0.063 0.000 0.869 40 T HN 0.831 nan 8.240 nan 0.000 0.439 41 Q N -0.307 119.582 119.800 0.148 0.000 2.707 41 Q HA 0.566 4.906 4.340 -0.000 0.000 0.307 41 Q C -1.541 174.602 176.000 0.237 0.000 0.934 41 Q CA -0.953 54.964 55.803 0.191 0.000 0.753 41 Q CB 1.822 30.688 28.738 0.214 0.000 1.478 41 Q HN 0.036 nan 8.270 nan 0.000 0.458 42 T N 0.430 115.125 114.554 0.235 0.000 2.886 42 T HA 0.751 5.101 4.350 -0.000 0.000 0.292 42 T C -1.444 173.392 174.700 0.227 0.000 1.012 42 T CA -0.360 61.788 62.100 0.080 0.000 0.982 42 T CB 0.762 69.629 68.868 -0.002 0.000 1.018 42 T HN 0.512 nan 8.240 nan 0.000 0.451 43 F N 2.618 122.576 119.950 0.013 0.000 3.168 43 F HA 0.825 5.352 4.527 -0.000 0.000 0.330 43 F C -1.869 173.946 175.800 0.025 0.000 1.220 43 F CA -1.503 56.509 58.000 0.020 0.000 0.960 43 F CB 0.674 39.674 39.000 -0.001 0.000 1.501 43 F HN 0.440 nan 8.300 nan 0.000 0.521 44 L N 0.850 122.198 121.223 0.208 0.000 2.301 44 L HA 0.932 5.272 4.340 -0.000 0.000 0.264 44 L C -0.855 176.132 176.870 0.194 0.000 1.016 44 L CA -1.365 53.536 54.840 0.102 0.000 0.821 44 L CB 1.951 44.080 42.059 0.118 0.000 1.346 44 L HN 0.944 nan 8.230 nan 0.000 0.429 45 A N 0.278 123.182 122.820 0.141 0.000 2.408 45 A HA 0.729 5.049 4.320 -0.000 0.000 0.295 45 A C -0.806 176.887 177.584 0.181 0.000 1.040 45 A CA -0.409 51.763 52.037 0.225 0.000 0.707 45 A CB 1.542 20.690 19.000 0.247 0.000 1.235 45 A HN 0.581 nan 8.150 nan 0.000 0.418 46 T N 1.472 116.163 114.554 0.228 0.000 2.794 46 T HA 0.417 4.767 4.350 -0.000 0.000 0.280 46 T C -0.221 174.623 174.700 0.240 0.000 0.987 46 T CA -0.218 61.998 62.100 0.192 0.000 0.993 46 T CB 0.670 69.642 68.868 0.174 0.000 0.939 46 T HN 0.672 nan 8.240 nan 0.000 0.449 47 C N 4.449 123.851 119.300 0.170 0.000 2.394 47 C HA 0.589 5.049 4.460 -0.000 0.000 0.362 47 C C 0.329 175.433 174.990 0.190 0.000 1.268 47 C CA -0.784 58.337 59.018 0.172 0.000 1.828 47 C CB -1.638 26.162 27.740 0.100 0.000 2.442 47 C HN 0.746 nan 8.230 nan 0.000 0.549 48 I N 3.968 124.703 120.570 0.274 0.000 2.512 48 I HA 0.291 4.461 4.170 -0.000 0.000 0.287 48 I C -0.473 175.789 176.117 0.242 0.000 1.069 48 I CA -0.333 61.113 61.300 0.245 0.000 1.056 48 I CB 1.440 39.598 38.000 0.264 0.000 1.229 48 I HN 0.602 nan 8.210 nan 0.000 0.429 49 N N 4.905 123.703 118.700 0.163 0.000 2.705 49 N HA -0.195 4.545 4.740 -0.000 0.000 0.255 49 N C 0.910 176.497 175.510 0.128 0.000 1.008 49 N CA 1.482 54.615 53.050 0.137 0.000 0.742 49 N CB -0.874 37.696 38.487 0.139 0.000 0.906 49 N HN 1.172 nan 8.380 nan 0.000 0.541 50 G N -3.192 105.671 108.800 0.104 0.000 2.189 50 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.267 50 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.267 50 G C 0.046 174.987 174.900 0.067 0.000 0.975 50 G CA 0.548 45.695 45.100 0.079 0.000 0.644 50 G HN 0.616 nan 8.290 nan 0.000 0.537 51 V N 0.067 120.023 119.914 0.071 0.000 2.680 51 V HA 0.595 4.715 4.120 -0.000 0.000 0.309 51 V C 0.505 176.561 176.094 -0.063 0.000 1.052 51 V CA -0.534 61.730 62.300 -0.060 0.000 0.908 51 V CB 1.904 33.587 31.823 -0.234 0.000 1.001 51 V HN 0.556 nan 8.190 nan 0.000 0.431 52 C N 5.910 125.178 119.300 -0.054 0.000 2.225 52 C HA 0.592 5.052 4.460 -0.000 0.000 0.328 52 C C -0.534 174.521 174.990 0.109 0.000 1.187 52 C CA -0.839 58.250 59.018 0.118 0.000 1.665 52 C CB -1.276 26.593 27.740 0.216 0.000 2.253 52 C HN 0.836 nan 8.230 nan 0.000 0.497 53 W N 4.380 125.794 121.300 0.189 0.000 2.496 53 W HA 0.603 5.263 4.660 0.000 0.000 0.327 53 W C 0.668 177.282 176.519 0.158 0.000 1.086 53 W CA -0.132 57.289 57.345 0.128 0.000 1.222 53 W CB 1.767 31.274 29.460 0.079 0.000 1.304 53 W HN 0.662 nan 8.180 nan 0.000 0.547 54 T N 0.496 115.284 114.554 0.390 0.000 2.696 54 T HA 0.480 4.830 4.350 -0.000 0.000 0.291 54 T C -1.396 173.411 174.700 0.179 0.000 1.095 54 T CA -0.610 61.685 62.100 0.325 0.000 1.026 54 T CB 1.065 70.229 68.868 0.493 0.000 1.390 54 T HN 0.088 nan 8.240 nan 0.000 0.513 55 V N 2.545 122.490 119.914 0.052 0.000 2.546 55 V HA 0.294 4.414 4.120 -0.000 0.000 0.284 55 V C 0.662 176.619 176.094 -0.229 0.000 1.050 55 V CA -0.120 62.081 62.300 -0.165 0.000 0.981 55 V CB 1.059 32.583 31.823 -0.499 0.000 0.990 55 V HN 0.918 nan 8.190 nan 0.000 0.474 56 Y N 5.436 125.636 120.300 -0.167 0.000 2.293 56 Y HA -0.202 4.348 4.550 -0.000 0.000 0.291 56 Y C 2.310 178.124 175.900 -0.144 0.000 1.137 56 Y CA 2.305 60.334 58.100 -0.118 0.000 1.202 56 Y CB -0.130 38.305 38.460 -0.043 0.000 0.990 56 Y HN 0.903 nan 8.280 nan 0.000 0.537 57 H N -2.413 116.580 119.070 -0.129 0.000 2.561 57 H HA 0.081 4.637 4.556 -0.000 0.000 0.278 57 H C 1.700 176.802 175.328 -0.378 0.000 1.014 57 H CA 1.036 56.966 56.048 -0.196 0.000 1.211 57 H CB -0.181 29.518 29.762 -0.104 0.000 1.365 57 H HN 0.464 nan 8.280 nan 0.000 0.594 58 G N 0.104 108.404 108.800 -0.832 0.000 2.798 58 G HA2 0.195 4.155 3.960 -0.000 0.000 0.200 58 G HA3 0.195 4.155 3.960 -0.000 0.000 0.200 58 G C 1.722 176.186 174.900 -0.728 0.000 1.092 58 G CA 0.370 44.738 45.100 -1.220 0.000 0.800 58 G HN 0.488 nan 8.290 nan 0.000 0.566 59 A N -0.034 122.534 122.820 -0.420 0.000 2.081 59 A HA 0.495 4.815 4.320 -0.000 0.000 0.214 59 A C 2.047 179.543 177.584 -0.147 0.000 1.158 59 A CA 1.515 53.592 52.037 0.066 0.000 0.724 59 A CB -0.685 18.489 19.000 0.289 0.000 0.826 59 A HN 1.653 nan 8.150 nan 0.000 0.463 60 G N -1.093 107.380 108.800 -0.546 0.000 2.596 60 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.304 60 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.304 60 G C 0.840 175.451 174.900 -0.481 0.000 1.189 60 G CA 1.010 45.662 45.100 -0.746 0.000 0.986 60 G HN 0.860 nan 8.290 nan 0.000 0.548 61 T N 1.671 116.151 114.554 -0.123 0.000 3.132 61 T HA 0.366 4.716 4.350 -0.000 0.000 0.274 61 T C 1.141 175.890 174.700 0.083 0.000 1.011 61 T CA 0.444 62.567 62.100 0.039 0.000 0.899 61 T CB -0.187 68.744 68.868 0.105 0.000 1.089 61 T HN 0.561 nan 8.240 nan 0.000 0.543 62 R N 1.905 122.472 120.500 0.113 0.000 2.827 62 R HA 0.312 4.652 4.340 -0.000 0.000 0.269 62 R C 0.767 177.271 176.300 0.340 0.000 1.048 62 R CA 0.144 56.356 56.100 0.187 0.000 1.173 62 R CB 0.240 30.655 30.300 0.192 0.000 1.070 62 R HN 0.321 nan 8.270 nan 0.000 0.498 63 T N -1.360 113.341 114.554 0.244 0.000 2.902 63 T HA 0.475 4.825 4.350 -0.000 0.000 0.280 63 T C 0.325 175.033 174.700 0.013 0.000 0.992 63 T CA -0.848 61.399 62.100 0.244 0.000 1.015 63 T CB 1.044 69.966 68.868 0.089 0.000 1.044 63 T HN 0.449 nan 8.240 nan 0.000 0.520 64 I N 1.039 121.388 120.570 -0.368 0.000 2.377 64 I HA 0.577 4.747 4.170 -0.000 0.000 0.293 64 I C 0.283 176.172 176.117 -0.380 0.000 0.987 64 I CA -1.218 59.647 61.300 -0.726 0.000 1.185 64 I CB 1.181 38.216 38.000 -1.608 0.000 1.341 64 I HN 0.982 nan 8.210 nan 0.000 0.455 65 A N 5.631 128.276 122.820 -0.292 0.000 2.440 65 A HA 0.561 4.881 4.320 -0.000 0.000 0.251 65 A C -0.064 177.411 177.584 -0.182 0.000 1.089 65 A CA 0.186 52.112 52.037 -0.186 0.000 0.779 65 A CB 0.221 19.134 19.000 -0.144 0.000 1.022 65 A HN 0.811 nan 8.150 nan 0.000 0.492 66 S N 1.357 116.980 115.700 -0.129 0.000 2.671 66 S HA 0.694 5.164 4.470 -0.000 0.000 0.277 66 S C -2.664 171.891 174.600 -0.074 0.000 1.165 66 S CA -1.070 57.066 58.200 -0.107 0.000 0.822 66 S CB 1.251 64.388 63.200 -0.105 0.000 1.150 66 S HN 0.207 nan 8.310 nan 0.000 0.479 67 P HA 0.002 nan 4.420 nan 0.000 0.218 67 P C 0.520 177.797 177.300 -0.039 0.000 1.148 67 P CA 1.276 64.349 63.100 -0.045 0.000 0.822 67 P CB -0.000 31.677 31.700 -0.038 0.000 0.784 68 K N -1.082 119.294 120.400 -0.040 0.000 2.387 68 K HA 0.346 4.666 4.320 -0.000 0.000 0.198 68 K C 0.895 177.475 176.600 -0.033 0.000 1.022 68 K CA 0.248 56.516 56.287 -0.032 0.000 1.128 68 K CB 0.124 32.607 32.500 -0.028 0.000 0.853 68 K HN 0.151 nan 8.250 nan 0.000 0.523 69 G N 1.826 110.601 108.800 -0.042 0.000 2.526 69 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.250 69 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.250 69 G C -3.018 171.851 174.900 -0.051 0.000 1.289 69 G CA -1.287 43.789 45.100 -0.041 0.000 0.947 69 G HN -0.116 nan 8.290 nan 0.000 0.517 70 P HA 0.439 nan 4.420 nan 0.000 0.269 70 P C -0.254 177.025 177.300 -0.034 0.000 1.209 70 P CA -0.264 62.808 63.100 -0.047 0.000 0.776 70 P CB 1.199 32.887 31.700 -0.020 0.000 0.876 71 V N 5.266 125.154 119.914 -0.044 0.000 2.409 71 V HA 0.289 4.409 4.120 -0.000 0.000 0.291 71 V C 0.493 176.658 176.094 0.119 0.000 1.020 71 V CA -0.625 61.678 62.300 0.005 0.000 0.848 71 V CB 1.203 33.008 31.823 -0.031 0.000 0.990 71 V HN 0.427 nan 8.190 nan 0.000 0.430 72 I N 3.910 124.547 120.570 0.112 0.000 2.754 72 I HA 0.100 4.270 4.170 -0.000 0.000 0.285 72 I C 0.895 177.120 176.117 0.181 0.000 1.166 72 I CA 0.023 61.404 61.300 0.135 0.000 1.417 72 I CB 0.479 38.507 38.000 0.047 0.000 1.382 72 I HN 0.617 nan 8.210 nan 0.000 0.588 73 Q N 4.689 124.555 119.800 0.111 0.000 2.361 73 Q HA 0.064 4.404 4.340 -0.000 0.000 0.276 73 Q C 0.604 176.470 176.000 -0.224 0.000 1.022 73 Q CA 0.275 55.976 55.803 -0.169 0.000 0.898 73 Q CB 1.030 29.567 28.738 -0.334 0.000 1.246 73 Q HN 0.640 nan 8.270 nan 0.000 0.410 74 M N 0.999 120.367 119.600 -0.385 0.000 2.325 74 M HA 0.015 4.495 4.480 -0.000 0.000 0.265 74 M C -0.424 175.343 176.300 -0.888 0.000 1.094 74 M CA 1.192 56.090 55.300 -0.669 0.000 1.161 74 M CB 0.490 32.532 32.600 -0.930 0.000 1.358 74 M HN 0.514 nan 8.290 nan 0.000 0.446 75 Y N -0.782 119.381 120.300 -0.228 0.000 2.499 75 Y HA 0.474 5.024 4.550 -0.000 0.000 0.347 75 Y C -0.538 175.304 175.900 -0.096 0.000 0.987 75 Y CA -1.273 56.756 58.100 -0.119 0.000 1.044 75 Y CB 1.696 40.116 38.460 -0.067 0.000 1.245 75 Y HN -0.212 nan 8.280 nan 0.000 0.461 76 T N 2.360 116.994 114.554 0.133 0.000 3.143 76 T HA 0.244 4.594 4.350 -0.000 0.000 0.312 76 T C -1.463 173.265 174.700 0.048 0.000 0.986 76 T CA -0.926 61.223 62.100 0.082 0.000 1.024 76 T CB 0.759 69.651 68.868 0.039 0.000 1.030 76 T HN 0.510 nan 8.240 nan 0.000 0.448 77 N N 3.075 121.784 118.700 0.015 0.000 2.648 77 N HA 0.236 4.976 4.740 -0.000 0.000 0.261 77 N C 0.988 176.366 175.510 -0.219 0.000 1.138 77 N CA -0.444 52.566 53.050 -0.067 0.000 0.804 77 N CB 1.122 39.609 38.487 -0.000 0.000 1.237 77 N HN 0.291 nan 8.380 nan 0.000 0.532 78 V N 1.800 121.457 119.914 -0.427 0.000 2.332 78 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 78 V C 1.613 177.525 176.094 -0.304 0.000 1.055 78 V CA 1.820 63.721 62.300 -0.665 0.000 1.038 78 V CB -0.189 31.263 31.823 -0.618 0.000 0.651 78 V HN 0.607 nan 8.190 nan 0.000 0.450 79 D N -0.300 119.987 120.400 -0.189 0.000 2.144 79 D HA -0.187 4.453 4.640 -0.000 0.000 0.199 79 D C 2.016 178.264 176.300 -0.088 0.000 0.984 79 D CA 1.260 55.192 54.000 -0.114 0.000 0.834 79 D CB -0.047 40.700 40.800 -0.089 0.000 0.955 79 D HN 0.559 nan 8.370 nan 0.000 0.465 80 Q N 0.213 119.963 119.800 -0.083 0.000 2.319 80 Q HA 0.006 4.346 4.340 -0.000 0.000 0.202 80 Q C -0.444 175.538 176.000 -0.031 0.000 0.896 80 Q CA -0.153 55.612 55.803 -0.063 0.000 0.942 80 Q CB 0.636 29.331 28.738 -0.071 0.000 1.083 80 Q HN 0.023 nan 8.270 nan 0.000 0.510 81 D N 0.506 120.897 120.400 -0.016 0.000 2.716 81 D HA -0.168 4.472 4.640 -0.000 0.000 0.239 81 D C -1.413 174.961 176.300 0.124 0.000 1.125 81 D CA 0.682 54.736 54.000 0.090 0.000 0.681 81 D CB -1.047 39.819 40.800 0.110 0.000 1.070 81 D HN 0.216 nan 8.370 nan 0.000 0.432 82 L N -0.792 120.507 121.223 0.126 0.000 2.371 82 L HA 0.829 5.169 4.340 -0.000 0.000 0.262 82 L C 0.081 177.100 176.870 0.248 0.000 1.006 82 L CA -1.126 53.824 54.840 0.184 0.000 0.818 82 L CB 2.263 44.406 42.059 0.140 0.000 1.354 82 L HN 0.024 nan 8.230 nan 0.000 0.415 83 V N -1.427 118.625 119.914 0.231 0.000 3.087 83 V HA 1.043 5.163 4.120 -0.000 0.000 0.306 83 V C -0.781 175.200 176.094 -0.189 0.000 1.187 83 V CA -0.353 61.928 62.300 -0.032 0.000 0.999 83 V CB 1.823 33.471 31.823 -0.291 0.000 1.049 83 V HN 0.810 nan 8.190 nan 0.000 0.431 84 G N 1.677 110.149 108.800 -0.546 0.000 2.746 84 G HA2 0.683 4.643 3.960 -0.000 0.000 0.297 84 G HA3 0.683 4.643 3.960 -0.000 0.000 0.297 84 G C -1.776 172.758 174.900 -0.609 0.000 1.426 84 G CA -0.572 44.089 45.100 -0.732 0.000 0.989 84 G HN 0.797 nan 8.290 nan 0.000 0.520 85 W N 0.715 121.872 121.300 -0.238 0.000 2.962 85 W HA 0.438 5.098 4.660 -0.000 0.000 0.341 85 W C -2.261 174.153 176.519 -0.174 0.000 1.155 85 W CA -1.969 55.272 57.345 -0.174 0.000 1.165 85 W CB 2.247 31.645 29.460 -0.102 0.000 1.435 85 W HN 0.305 nan 8.180 nan 0.000 0.546 86 P HA 0.113 nan 4.420 nan 0.000 0.268 86 P C -0.145 177.186 177.300 0.052 0.000 1.204 86 P CA 0.190 63.313 63.100 0.038 0.000 0.768 86 P CB 0.540 32.249 31.700 0.015 0.000 0.842 87 A N 5.854 128.697 122.820 0.038 0.000 2.566 87 A HA 0.178 4.498 4.320 -0.000 0.000 0.245 87 A C -1.821 175.769 177.584 0.010 0.000 1.056 87 A CA -0.619 51.440 52.037 0.036 0.000 0.757 87 A CB -1.589 17.436 19.000 0.042 0.000 0.979 87 A HN 0.421 nan 8.150 nan 0.000 0.508 88 P HA 0.043 nan 4.420 nan 0.000 0.266 88 P C -0.361 176.926 177.300 -0.021 0.000 1.195 88 P CA 0.043 63.121 63.100 -0.035 0.000 0.768 88 P CB 0.399 32.063 31.700 -0.060 0.000 0.838 89 Q N 2.142 121.929 119.800 -0.023 0.000 2.242 89 Q HA 0.189 4.529 4.340 -0.000 0.000 0.284 89 Q C 1.463 177.454 176.000 -0.016 0.000 1.130 89 Q CA 1.606 57.400 55.803 -0.015 0.000 0.940 89 Q CB -0.285 28.443 28.738 -0.017 0.000 1.146 89 Q HN 0.892 nan 8.270 nan 0.000 0.388 90 G N 1.787 110.581 108.800 -0.009 0.000 2.481 90 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.200 90 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.200 90 G C 0.348 175.244 174.900 -0.007 0.000 1.012 90 G CA 0.095 45.190 45.100 -0.009 0.000 0.676 90 G HN 0.733 nan 8.290 nan 0.000 0.488 91 S N 0.190 115.885 115.700 -0.008 0.000 2.587 91 S HA 0.569 5.039 4.470 -0.000 0.000 0.260 91 S C 0.206 174.809 174.600 0.005 0.000 1.353 91 S CA 0.723 58.920 58.200 -0.004 0.000 0.995 91 S CB 1.610 64.811 63.200 0.003 0.000 0.912 91 S HN 0.823 nan 8.310 nan 0.000 0.568 92 R N 0.069 120.572 120.500 0.006 0.000 2.575 92 R HA 0.484 4.824 4.340 -0.000 0.000 0.293 92 R C -1.138 175.176 176.300 0.024 0.000 0.983 92 R CA -0.333 55.773 56.100 0.010 0.000 0.887 92 R CB 1.804 32.101 30.300 -0.005 0.000 1.184 92 R HN 0.758 nan 8.270 nan 0.000 0.445 93 S N 3.639 119.362 115.700 0.038 0.000 2.585 93 S HA 0.453 4.923 4.470 -0.000 0.000 0.277 93 S C -0.049 174.583 174.600 0.053 0.000 1.241 93 S CA -0.663 57.574 58.200 0.061 0.000 1.041 93 S CB 0.992 64.241 63.200 0.081 0.000 0.987 93 S HN 0.408 nan 8.310 nan 0.000 0.512 94 L N 1.826 123.088 121.223 0.066 0.000 2.431 94 L HA 0.579 4.919 4.340 -0.000 0.000 0.260 94 L C 0.556 177.486 176.870 0.099 0.000 1.098 94 L CA -0.619 54.251 54.840 0.050 0.000 0.800 94 L CB 1.150 43.234 42.059 0.042 0.000 1.210 94 L HN 0.696 nan 8.230 nan 0.000 0.465 95 T N -1.769 112.871 114.554 0.144 0.000 2.876 95 T HA 0.510 4.860 4.350 -0.000 0.000 0.289 95 T C -2.730 172.104 174.700 0.223 0.000 1.014 95 T CA -2.292 59.925 62.100 0.196 0.000 0.986 95 T CB 1.733 70.737 68.868 0.226 0.000 1.021 95 T HN 0.164 nan 8.240 nan 0.000 0.458 96 P HA 0.114 nan 4.420 nan 0.000 0.266 96 P C -0.006 177.324 177.300 0.050 0.000 1.193 96 P CA -0.494 62.648 63.100 0.070 0.000 0.770 96 P CB 0.267 31.982 31.700 0.025 0.000 0.836 97 C N 3.047 122.377 119.300 0.050 0.000 2.593 97 C HA 0.265 4.725 4.460 -0.000 0.000 0.409 97 C C 1.865 176.830 174.990 -0.041 0.000 1.304 97 C CA 0.802 59.831 59.018 0.018 0.000 2.007 97 C CB -0.829 26.942 27.740 0.052 0.000 2.614 97 C HN 0.783 nan 8.230 nan 0.000 0.585 98 T N 0.955 115.452 114.554 -0.094 0.000 3.056 98 T HA -0.058 4.292 4.350 -0.000 0.000 0.243 98 T C 1.814 176.487 174.700 -0.046 0.000 0.995 98 T CA 0.931 62.986 62.100 -0.074 0.000 1.091 98 T CB -0.933 67.869 68.868 -0.109 0.000 0.990 98 T HN 0.975 nan 8.240 nan 0.000 0.464 99 C N 2.688 121.961 119.300 -0.045 0.000 2.399 99 C HA 0.374 4.834 4.460 -0.000 0.000 0.296 99 C C 2.257 177.244 174.990 -0.004 0.000 1.415 99 C CA -0.695 58.312 59.018 -0.018 0.000 1.798 99 C CB -2.214 25.524 27.740 -0.003 0.000 1.802 99 C HN 0.991 nan 8.230 nan 0.000 0.549 100 G N 1.299 110.098 108.800 -0.003 0.000 2.356 100 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.296 100 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.296 100 G C 0.173 175.076 174.900 0.006 0.000 1.022 100 G CA 0.724 45.826 45.100 0.004 0.000 0.961 100 G HN 1.115 nan 8.290 nan 0.000 0.510 101 S N -1.256 114.448 115.700 0.007 0.000 2.593 101 S HA 0.579 5.049 4.470 -0.000 0.000 0.269 101 S C 1.497 176.088 174.600 -0.015 0.000 1.334 101 S CA 0.524 58.725 58.200 0.002 0.000 1.015 101 S CB 0.992 64.201 63.200 0.014 0.000 0.912 101 S HN 0.572 nan 8.310 nan 0.000 0.541 102 S N 1.379 117.064 115.700 -0.025 0.000 2.559 102 S HA 0.223 4.693 4.470 -0.000 0.000 0.226 102 S C -0.790 173.755 174.600 -0.091 0.000 1.000 102 S CA -0.410 57.766 58.200 -0.039 0.000 0.948 102 S CB 0.135 63.324 63.200 -0.017 0.000 0.870 102 S HN 0.687 nan 8.310 nan 0.000 0.497 103 D N 2.612 122.941 120.400 -0.117 0.000 2.443 103 D HA 0.380 5.020 4.640 -0.000 0.000 0.221 103 D C -0.359 175.689 176.300 -0.419 0.000 1.097 103 D CA -0.018 53.843 54.000 -0.232 0.000 0.865 103 D CB 0.929 41.647 40.800 -0.137 0.000 1.034 103 D HN 0.246 nan 8.370 nan 0.000 0.511 104 L N 1.342 122.257 121.223 -0.513 0.000 2.358 104 L HA 0.527 4.867 4.340 -0.000 0.000 0.268 104 L C -0.717 175.637 176.870 -0.861 0.000 1.032 104 L CA -1.092 53.427 54.840 -0.535 0.000 0.805 104 L CB 0.874 42.716 42.059 -0.363 0.000 1.253 104 L HN 0.190 nan 8.230 nan 0.000 0.452 105 Y N 0.964 121.211 120.300 -0.088 0.000 2.331 105 Y HA 0.419 4.969 4.550 -0.000 0.000 0.326 105 Y C -0.396 175.455 175.900 -0.081 0.000 1.020 105 Y CA -0.466 57.592 58.100 -0.070 0.000 1.136 105 Y CB 1.683 40.115 38.460 -0.047 0.000 1.157 105 Y HN 0.347 nan 8.280 nan 0.000 0.444 106 L N 4.465 125.695 121.223 0.011 0.000 2.319 106 L HA 0.553 4.893 4.340 -0.000 0.000 0.280 106 L C -0.855 176.021 176.870 0.010 0.000 1.099 106 L CA -0.720 54.097 54.840 -0.039 0.000 0.828 106 L CB 0.584 42.555 42.059 -0.146 0.000 1.150 106 L HN 0.445 nan 8.230 nan 0.000 0.442 107 V N 4.020 123.943 119.914 0.015 0.000 2.370 107 V HA 0.283 4.403 4.120 -0.000 0.000 0.279 107 V C 0.612 176.714 176.094 0.015 0.000 1.029 107 V CA -0.503 61.811 62.300 0.023 0.000 0.870 107 V CB 1.397 33.230 31.823 0.017 0.000 0.984 107 V HN 0.896 nan 8.190 nan 0.000 0.451 108 T N 2.165 116.727 114.554 0.014 0.000 2.881 108 T HA 0.328 4.678 4.350 -0.000 0.000 0.278 108 T C 1.141 175.793 174.700 -0.080 0.000 0.982 108 T CA -0.548 61.541 62.100 -0.017 0.000 0.989 108 T CB 0.874 69.744 68.868 0.003 0.000 1.058 108 T HN 0.735 nan 8.240 nan 0.000 0.529 109 R N -0.371 120.013 120.500 -0.192 0.000 2.328 109 R HA -0.016 4.324 4.340 -0.000 0.000 0.207 109 R C 0.722 176.794 176.300 -0.380 0.000 1.056 109 R CA 1.257 57.189 56.100 -0.279 0.000 1.016 109 R CB -0.797 29.322 30.300 -0.302 0.000 0.872 109 R HN 0.842 nan 8.270 nan 0.000 0.471 110 H N 0.050 119.083 119.070 -0.062 0.000 2.520 110 H HA 0.430 4.986 4.556 -0.000 0.000 0.284 110 H C 0.474 175.780 175.328 -0.037 0.000 1.037 110 H CA 0.229 56.232 56.048 -0.074 0.000 1.168 110 H CB 1.136 30.800 29.762 -0.163 0.000 1.497 110 H HN 0.396 nan 8.280 nan 0.000 0.547 111 A N 0.821 123.657 122.820 0.027 0.000 2.925 111 A HA -0.203 4.117 4.320 -0.000 0.000 0.265 111 A C -0.517 177.101 177.584 0.057 0.000 1.419 111 A CA 0.756 52.813 52.037 0.034 0.000 0.807 111 A CB -1.909 17.124 19.000 0.055 0.000 1.043 111 A HN 0.429 nan 8.150 nan 0.000 0.600 112 D N -0.437 120.006 120.400 0.073 0.000 2.175 112 D HA 0.503 5.143 4.640 -0.000 0.000 0.248 112 D C 0.214 176.576 176.300 0.103 0.000 1.047 112 D CA 0.536 54.603 54.000 0.111 0.000 0.883 112 D CB 1.974 42.893 40.800 0.198 0.000 1.180 112 D HN 0.912 nan 8.370 nan 0.000 0.438 113 V N 2.045 122.014 119.914 0.092 0.000 2.409 113 V HA 0.603 4.723 4.120 -0.000 0.000 0.291 113 V C -0.390 175.773 176.094 0.116 0.000 1.020 113 V CA -0.707 61.645 62.300 0.087 0.000 0.848 113 V CB 0.981 32.830 31.823 0.043 0.000 0.990 113 V HN 0.508 nan 8.190 nan 0.000 0.430 114 I N 4.858 125.498 120.570 0.116 0.000 2.474 114 I HA 0.770 4.940 4.170 -0.000 0.000 0.294 114 I C -2.717 173.459 176.117 0.098 0.000 1.005 114 I CA -2.604 58.748 61.300 0.087 0.000 1.113 114 I CB 2.598 40.608 38.000 0.017 0.000 1.289 114 I HN 0.433 nan 8.210 nan 0.000 0.436 115 P HA 0.166 nan 4.420 nan 0.000 0.280 115 P C -0.721 176.503 177.300 -0.126 0.000 1.244 115 P CA -0.083 63.004 63.100 -0.021 0.000 0.784 115 P CB 1.894 33.639 31.700 0.075 0.000 0.913 116 V N 3.205 122.979 119.914 -0.233 0.000 2.709 116 V HA 0.600 4.720 4.120 -0.000 0.000 0.308 116 V C -0.719 175.262 176.094 -0.187 0.000 1.062 116 V CA -1.027 61.175 62.300 -0.164 0.000 0.901 116 V CB 2.443 34.185 31.823 -0.134 0.000 1.003 116 V HN 0.347 nan 8.190 nan 0.000 0.425 117 R N 3.759 124.195 120.500 -0.107 0.000 2.265 117 R HA 0.447 4.787 4.340 -0.000 0.000 0.319 117 R C -0.049 176.231 176.300 -0.034 0.000 1.006 117 R CA -0.572 55.477 56.100 -0.085 0.000 0.880 117 R CB 1.201 31.470 30.300 -0.052 0.000 1.077 117 R HN 0.967 nan 8.270 nan 0.000 0.454 118 R N 3.157 123.640 120.500 -0.028 0.000 2.489 118 R HA 0.037 4.377 4.340 -0.000 0.000 0.287 118 R C 0.556 176.890 176.300 0.057 0.000 1.053 118 R CA 0.075 56.207 56.100 0.053 0.000 1.036 118 R CB 0.553 30.887 30.300 0.057 0.000 0.966 118 R HN 0.487 nan 8.270 nan 0.000 0.432 119 R N 2.804 123.355 120.500 0.085 0.000 2.013 119 R HA 0.221 4.561 4.340 -0.000 0.000 0.198 119 R C 0.909 177.233 176.300 0.041 0.000 1.407 119 R CA 0.773 56.902 56.100 0.047 0.000 1.140 119 R CB -0.803 29.520 30.300 0.038 0.000 1.011 119 R HN 0.727 nan 8.270 nan 0.000 0.472 120 G N 1.177 109.998 108.800 0.034 0.000 2.531 120 G HA2 0.105 4.065 3.960 -0.000 0.000 0.281 120 G HA3 0.105 4.065 3.960 -0.000 0.000 0.281 120 G C 0.185 175.083 174.900 -0.004 0.000 1.382 120 G CA 0.043 45.139 45.100 -0.007 0.000 1.045 120 G HN 0.334 nan 8.290 nan 0.000 0.533 121 D N -1.760 118.601 120.400 -0.065 0.000 2.347 121 D HA -0.079 4.561 4.640 -0.000 0.000 0.213 121 D C 1.638 177.745 176.300 -0.322 0.000 0.985 121 D CA 1.213 55.171 54.000 -0.071 0.000 0.879 121 D CB 0.185 40.948 40.800 -0.061 0.000 0.919 121 D HN 0.335 nan 8.370 nan 0.000 0.526 122 S N -1.034 114.359 115.700 -0.512 0.000 2.780 122 S HA 0.281 4.751 4.470 -0.000 0.000 0.248 122 S C 0.607 174.659 174.600 -0.912 0.000 1.036 122 S CA -0.730 56.850 58.200 -1.033 0.000 1.061 122 S CB 0.840 63.716 63.200 -0.540 0.000 1.037 122 S HN -0.074 nan 8.310 nan 0.000 0.584 123 R N 0.635 120.922 120.500 -0.355 0.000 2.807 123 R HA 0.822 5.162 4.340 -0.000 0.000 0.276 123 R C -0.438 176.048 176.300 0.311 0.000 0.979 123 R CA -0.231 55.888 56.100 0.032 0.000 0.928 123 R CB 1.802 32.103 30.300 0.001 0.000 1.191 123 R HN 0.340 nan 8.270 nan 0.000 0.471 124 G N -0.061 108.909 108.800 0.282 0.000 2.742 124 G HA2 0.373 4.333 3.960 -0.000 0.000 0.296 124 G HA3 0.373 4.333 3.960 -0.000 0.000 0.296 124 G C -1.274 173.683 174.900 0.094 0.000 1.436 124 G CA -0.492 44.719 45.100 0.185 0.000 0.928 124 G HN 0.476 nan 8.290 nan 0.000 0.520 125 S N 1.280 117.002 115.700 0.037 0.000 2.451 125 S HA 0.655 5.125 4.470 -0.000 0.000 0.301 125 S C 0.182 174.772 174.600 -0.017 0.000 1.116 125 S CA -0.804 57.404 58.200 0.014 0.000 1.093 125 S CB 1.408 64.613 63.200 0.008 0.000 1.017 125 S HN 0.596 nan 8.310 nan 0.000 0.482 126 L N 2.884 124.095 121.223 -0.020 0.000 2.456 126 L HA 0.108 4.448 4.340 -0.000 0.000 0.272 126 L C 0.672 177.517 176.870 -0.041 0.000 1.189 126 L CA -0.594 54.219 54.840 -0.045 0.000 0.846 126 L CB 0.103 42.129 42.059 -0.054 0.000 1.111 126 L HN 0.662 nan 8.230 nan 0.000 0.475 127 L N 1.618 122.813 121.223 -0.046 0.000 2.509 127 L HA 0.058 4.398 4.340 -0.000 0.000 0.222 127 L C 0.481 177.330 176.870 -0.035 0.000 1.123 127 L CA 0.977 55.796 54.840 -0.035 0.000 0.856 127 L CB -0.066 41.976 42.059 -0.029 0.000 0.985 127 L HN 0.517 nan 8.230 nan 0.000 0.456 128 S N -0.622 115.048 115.700 -0.051 0.000 2.461 128 S HA 0.384 4.854 4.470 -0.000 0.000 0.216 128 S C -2.479 172.068 174.600 -0.088 0.000 1.201 128 S CA -1.026 57.136 58.200 -0.063 0.000 1.171 128 S CB 1.166 64.326 63.200 -0.067 0.000 1.169 128 S HN -0.149 nan 8.310 nan 0.000 0.456 129 P HA 0.161 nan 4.420 nan 0.000 0.264 129 P C -0.187 177.052 177.300 -0.101 0.000 1.179 129 P CA 0.253 63.313 63.100 -0.066 0.000 0.763 129 P CB 0.487 32.165 31.700 -0.037 0.000 0.806 130 R N 3.258 123.688 120.500 -0.115 0.000 2.808 130 R HA 0.480 4.820 4.340 -0.000 0.000 0.272 130 R C -2.555 173.718 176.300 -0.045 0.000 0.995 130 R CA -2.199 53.807 56.100 -0.157 0.000 0.917 130 R CB 1.779 31.835 30.300 -0.407 0.000 1.217 130 R HN 0.333 nan 8.270 nan 0.000 0.471 131 P HA 0.021 nan 4.420 nan 0.000 0.269 131 P C 0.902 178.270 177.300 0.113 0.000 1.209 131 P CA 0.066 63.203 63.100 0.061 0.000 0.776 131 P CB 0.516 32.261 31.700 0.074 0.000 0.876 132 I N 0.547 121.183 120.570 0.110 0.000 2.423 132 I HA -0.252 3.918 4.170 -0.000 0.000 0.254 132 I C 1.794 178.020 176.117 0.182 0.000 1.151 132 I CA 1.994 63.382 61.300 0.146 0.000 1.421 132 I CB -1.157 36.917 38.000 0.123 0.000 1.079 132 I HN 0.227 nan 8.210 nan 0.000 0.431 133 S N 0.431 116.227 115.700 0.160 0.000 2.440 133 S HA -0.282 4.187 4.470 -0.000 0.000 0.238 133 S C 2.005 176.731 174.600 0.209 0.000 1.010 133 S CA 1.270 59.565 58.200 0.158 0.000 0.972 133 S CB -1.187 62.084 63.200 0.117 0.000 0.774 133 S HN 0.754 nan 8.310 nan 0.000 0.501 134 Y N 2.013 122.371 120.300 0.097 0.000 2.220 134 Y HA 0.157 4.707 4.550 -0.000 0.000 0.291 134 Y C 1.918 177.917 175.900 0.166 0.000 1.129 134 Y CA 1.266 59.432 58.100 0.111 0.000 1.161 134 Y CB -0.138 38.360 38.460 0.063 0.000 0.997 134 Y HN 0.192 nan 8.280 nan 0.000 0.522 135 L N 0.390 121.835 121.223 0.369 0.000 2.492 135 L HA -0.020 4.320 4.340 -0.000 0.000 0.223 135 L C 0.952 177.999 176.870 0.294 0.000 1.132 135 L CA 0.235 55.247 54.840 0.287 0.000 0.850 135 L CB -0.353 41.853 42.059 0.245 0.000 0.966 135 L HN -0.054 nan 8.230 nan 0.000 0.454 136 K N 1.120 121.669 120.400 0.248 0.000 2.491 136 K HA 0.053 4.373 4.320 -0.000 0.000 0.279 136 K C 1.048 177.753 176.600 0.175 0.000 1.026 136 K CA 0.959 57.373 56.287 0.212 0.000 1.070 136 K CB 0.180 32.783 32.500 0.172 0.000 0.887 136 K HN 0.270 nan 8.250 nan 0.000 0.481 137 G N 2.419 111.334 108.800 0.191 0.000 2.136 137 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.242 137 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.242 137 G C 0.463 175.466 174.900 0.171 0.000 0.989 137 G CA 0.439 45.637 45.100 0.164 0.000 0.682 137 G HN 0.593 nan 8.290 nan 0.000 0.522 138 S N -0.042 115.826 115.700 0.280 0.000 2.539 138 S HA 0.310 4.780 4.470 -0.000 0.000 0.221 138 S C 1.298 176.202 174.600 0.506 0.000 0.987 138 S CA 0.528 58.939 58.200 0.351 0.000 0.929 138 S CB 0.350 63.749 63.200 0.332 0.000 0.832 138 S HN 1.218 nan 8.310 nan 0.000 0.492 139 S N 1.070 116.952 115.700 0.303 0.000 2.537 139 S HA 0.502 4.972 4.470 -0.000 0.000 0.286 139 S C 1.292 175.990 174.600 0.164 0.000 1.299 139 S CA 0.232 58.466 58.200 0.057 0.000 1.067 139 S CB 0.812 63.959 63.200 -0.088 0.000 0.864 139 S HN 0.612 nan 8.310 nan 0.000 0.494 140 G N 2.039 110.934 108.800 0.158 0.000 2.218 140 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.216 140 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.216 140 G C 0.441 175.474 174.900 0.221 0.000 0.994 140 G CA -0.239 44.982 45.100 0.203 0.000 0.637 140 G HN 1.294 nan 8.290 nan 0.000 0.505 141 G N 0.843 109.792 108.800 0.249 0.000 2.599 141 G HA2 0.607 4.567 3.960 -0.000 0.000 0.264 141 G HA3 0.607 4.567 3.960 -0.000 0.000 0.264 141 G C -1.988 173.016 174.900 0.174 0.000 1.200 141 G CA -0.301 44.918 45.100 0.198 0.000 0.896 141 G HN 0.328 nan 8.290 nan 0.000 0.536 142 P HA 0.349 nan 4.420 nan 0.000 0.284 142 P C -1.059 176.259 177.300 0.030 0.000 1.258 142 P CA -0.593 62.549 63.100 0.070 0.000 0.824 142 P CB 1.927 33.656 31.700 0.049 0.000 1.038 143 L N 2.898 124.106 121.223 -0.025 0.000 2.324 143 L HA 0.292 4.632 4.340 -0.000 0.000 0.274 143 L C -0.046 176.774 176.870 -0.083 0.000 1.012 143 L CA -0.545 54.224 54.840 -0.117 0.000 0.859 143 L CB 0.825 42.686 42.059 -0.331 0.000 1.224 143 L HN 0.209 nan 8.230 nan 0.000 0.429 144 L N 2.482 123.699 121.223 -0.009 0.000 2.431 144 L HA 0.556 4.896 4.340 -0.000 0.000 0.260 144 L C 0.348 177.265 176.870 0.077 0.000 1.098 144 L CA -0.557 54.307 54.840 0.040 0.000 0.800 144 L CB 1.288 43.385 42.059 0.064 0.000 1.210 144 L HN 0.697 nan 8.230 nan 0.000 0.465 145 C N -0.434 118.931 119.300 0.108 0.000 2.423 145 C HA 0.592 5.052 4.460 -0.000 0.000 0.378 145 C C -1.210 173.920 174.990 0.234 0.000 1.244 145 C CA -1.550 57.547 59.018 0.131 0.000 1.978 145 C CB 1.329 29.130 27.740 0.101 0.000 2.252 145 C HN 0.737 nan 8.230 nan 0.000 0.526 146 P HA -0.068 nan 4.420 nan 0.000 0.222 146 P C 1.106 178.460 177.300 0.091 0.000 1.142 146 P CA 2.451 65.681 63.100 0.217 0.000 0.788 146 P CB -0.224 31.600 31.700 0.206 0.000 0.767 147 A N -0.763 122.132 122.820 0.125 0.000 2.275 147 A HA 0.462 4.782 4.320 -0.000 0.000 0.212 147 A C 1.630 179.209 177.584 -0.008 0.000 1.201 147 A CA 0.661 52.777 52.037 0.132 0.000 0.843 147 A CB -0.955 18.221 19.000 0.293 0.000 0.873 147 A HN 0.244 nan 8.150 nan 0.000 0.492 148 G N -0.706 108.067 108.800 -0.046 0.000 2.137 148 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.237 148 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.237 148 G C -0.092 174.612 174.900 -0.326 0.000 1.002 148 G CA 0.229 45.224 45.100 -0.175 0.000 0.702 148 G HN 0.681 nan 8.290 nan 0.000 0.515 149 H N 0.040 119.125 119.070 0.025 0.000 2.463 149 H HA 0.619 5.175 4.556 -0.000 0.000 0.332 149 H C 0.738 176.072 175.328 0.011 0.000 1.127 149 H CA -0.008 56.051 56.048 0.019 0.000 1.238 149 H CB 1.726 31.498 29.762 0.016 0.000 1.478 149 H HN 0.508 nan 8.280 nan 0.000 0.499 150 A N 2.731 125.615 122.820 0.105 0.000 2.522 150 A HA 0.158 4.478 4.320 -0.000 0.000 0.256 150 A C 0.963 178.568 177.584 0.036 0.000 1.086 150 A CA -0.171 51.898 52.037 0.053 0.000 0.763 150 A CB 0.045 19.074 19.000 0.048 0.000 1.024 150 A HN 0.566 nan 8.150 nan 0.000 0.502 151 V N 2.628 122.534 119.914 -0.013 0.000 3.048 151 V HA 0.406 4.526 4.120 -0.000 0.000 0.241 151 V C 1.300 177.383 176.094 -0.018 0.000 1.129 151 V CA 1.465 63.743 62.300 -0.037 0.000 1.128 151 V CB 0.047 31.797 31.823 -0.121 0.000 0.849 151 V HN 1.219 nan 8.190 nan 0.000 0.475 152 G N -0.662 108.105 108.800 -0.055 0.000 2.550 152 G HA2 0.549 4.509 3.960 -0.000 0.000 0.293 152 G HA3 0.549 4.509 3.960 -0.000 0.000 0.293 152 G C -2.491 172.459 174.900 0.083 0.000 1.402 152 G CA -0.514 44.644 45.100 0.096 0.000 0.784 152 G HN -0.098 nan 8.290 nan 0.000 0.482 153 L N 0.720 122.047 121.223 0.172 0.000 2.325 153 L HA 0.551 4.891 4.340 -0.000 0.000 0.281 153 L C -0.279 176.754 176.870 0.271 0.000 1.004 153 L CA -0.939 54.003 54.840 0.171 0.000 0.823 153 L CB 1.249 43.371 42.059 0.105 0.000 1.236 153 L HN 0.525 nan 8.230 nan 0.000 0.415 154 F N 4.354 124.385 119.950 0.135 0.000 2.608 154 F HA 0.151 4.678 4.527 -0.000 0.000 0.380 154 F C 1.298 177.200 175.800 0.170 0.000 1.083 154 F CA 0.395 58.492 58.000 0.161 0.000 1.266 154 F CB 0.390 39.464 39.000 0.122 0.000 1.076 154 F HN 0.715 nan 8.300 nan 0.000 0.574 155 R N 3.538 123.776 120.500 -0.436 0.000 2.573 155 R HA 0.718 5.058 4.340 -0.000 0.000 0.224 155 R C -0.759 175.252 176.300 -0.481 0.000 0.904 155 R CA 0.290 56.186 56.100 -0.340 0.000 0.995 155 R CB 0.306 30.583 30.300 -0.037 0.000 1.430 155 R HN 0.588 nan 8.270 nan 0.000 0.631 156 A N 0.861 123.354 122.820 -0.544 0.000 2.612 156 A HA 0.786 5.106 4.320 -0.000 0.000 0.293 156 A C -1.652 175.966 177.584 0.057 0.000 1.075 156 A CA -0.465 51.408 52.037 -0.272 0.000 0.680 156 A CB 1.527 20.436 19.000 -0.152 0.000 1.279 156 A HN 0.336 nan 8.150 nan 0.000 0.411 157 A N 0.141 123.058 122.820 0.162 0.000 2.325 157 A HA 0.686 5.006 4.320 -0.000 0.000 0.333 157 A C -0.609 177.052 177.584 0.129 0.000 1.155 157 A CA -0.461 51.732 52.037 0.259 0.000 0.814 157 A CB 1.004 20.175 19.000 0.285 0.000 1.206 157 A HN 1.477 nan 8.150 nan 0.000 0.482 158 V N 2.180 122.165 119.914 0.118 0.000 2.288 158 V HA 0.342 4.462 4.120 -0.000 0.000 0.266 158 V C 0.215 176.346 176.094 0.061 0.000 1.048 158 V CA -0.483 61.858 62.300 0.068 0.000 0.842 158 V CB -0.722 31.136 31.823 0.058 0.000 1.064 158 V HN 1.074 nan 8.190 nan 0.000 0.472 159 C N 2.058 121.390 119.300 0.052 0.000 2.771 159 C HA 0.989 5.449 4.460 -0.000 0.000 0.333 159 C C 0.010 175.019 174.990 0.031 0.000 1.267 159 C CA -0.466 58.579 59.018 0.046 0.000 1.721 159 C CB 1.791 29.566 27.740 0.058 0.000 2.222 159 C HN 0.639 nan 8.230 nan 0.000 0.485 160 T N 1.464 116.034 114.554 0.027 0.000 3.097 160 T HA 0.557 4.907 4.350 -0.000 0.000 0.332 160 T C -0.333 174.379 174.700 0.019 0.000 1.269 160 T CA -0.479 61.633 62.100 0.020 0.000 1.076 160 T CB 1.104 69.981 68.868 0.015 0.000 1.209 160 T HN 0.870 nan 8.240 nan 0.000 0.474 161 R N 1.102 121.613 120.500 0.018 0.000 3.953 161 R HA -0.223 4.117 4.340 -0.000 0.000 0.340 161 R C 1.054 177.367 176.300 0.022 0.000 1.195 161 R CA 1.362 57.473 56.100 0.017 0.000 0.929 161 R CB -2.322 27.986 30.300 0.013 0.000 1.402 161 R HN 1.683 nan 8.270 nan 0.000 0.540 162 G N -1.712 107.104 108.800 0.028 0.000 2.141 162 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.242 162 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.242 162 G C 0.023 174.948 174.900 0.041 0.000 0.982 162 G CA 0.116 45.239 45.100 0.037 0.000 0.662 162 G HN 0.295 nan 8.290 nan 0.000 0.527 163 V N 0.774 120.708 119.914 0.033 0.000 2.448 163 V HA 0.791 4.911 4.120 -0.000 0.000 0.295 163 V C 0.647 176.760 176.094 0.031 0.000 1.025 163 V CA -0.430 61.886 62.300 0.027 0.000 0.859 163 V CB 1.673 33.503 31.823 0.012 0.000 0.988 163 V HN 1.112 nan 8.190 nan 0.000 0.431 164 A N 4.005 126.846 122.820 0.035 0.000 2.354 164 A HA 0.570 4.890 4.320 -0.000 0.000 0.281 164 A C 0.666 178.260 177.584 0.017 0.000 1.174 164 A CA -0.219 51.844 52.037 0.044 0.000 0.828 164 A CB 0.366 19.405 19.000 0.065 0.000 1.099 164 A HN 0.861 nan 8.150 nan 0.000 0.516 165 K N 1.044 121.459 120.400 0.024 0.000 2.370 165 K HA 0.471 4.791 4.320 -0.000 0.000 0.194 165 K C 0.460 177.071 176.600 0.019 0.000 1.070 165 K CA 1.230 57.524 56.287 0.012 0.000 0.998 165 K CB 0.801 33.308 32.500 0.012 0.000 0.911 165 K HN 0.851 nan 8.250 nan 0.000 0.533 166 A N -0.205 122.641 122.820 0.044 0.000 2.593 166 A HA 0.696 5.016 4.320 -0.000 0.000 0.290 166 A C -1.402 176.253 177.584 0.118 0.000 1.126 166 A CA -0.631 51.444 52.037 0.065 0.000 0.695 166 A CB 1.232 20.269 19.000 0.061 0.000 1.290 166 A HN -0.004 nan 8.150 nan 0.000 0.414 167 V N -1.581 118.434 119.914 0.168 0.000 2.962 167 V HA 0.811 4.931 4.120 -0.000 0.000 0.313 167 V C -1.095 175.190 176.094 0.319 0.000 1.099 167 V CA -0.660 61.824 62.300 0.305 0.000 0.971 167 V CB 1.789 33.807 31.823 0.324 0.000 1.028 167 V HN 0.922 nan 8.190 nan 0.000 0.430 168 D N 2.157 122.744 120.400 0.312 0.000 2.308 168 D HA 0.698 5.338 4.640 -0.000 0.000 0.242 168 D C -0.676 175.768 176.300 0.241 0.000 1.059 168 D CA -0.320 53.772 54.000 0.154 0.000 0.830 168 D CB 1.378 42.194 40.800 0.027 0.000 1.161 168 D HN 0.675 nan 8.370 nan 0.000 0.494 169 F N 1.645 121.645 119.950 0.083 0.000 2.631 169 F HA 0.659 5.186 4.527 -0.000 0.000 0.328 169 F C -1.059 174.750 175.800 0.015 0.000 1.067 169 F CA -1.347 56.699 58.000 0.077 0.000 0.969 169 F CB 0.888 39.957 39.000 0.114 0.000 1.332 169 F HN 0.085 nan 8.300 nan 0.000 0.490 170 I N 3.647 124.332 120.570 0.192 0.000 2.306 170 I HA 0.314 4.484 4.170 -0.000 0.000 0.288 170 I C -2.290 173.923 176.117 0.161 0.000 1.036 170 I CA -2.181 59.141 61.300 0.037 0.000 1.221 170 I CB 1.093 39.090 38.000 -0.005 0.000 1.385 170 I HN 0.326 nan 8.210 nan 0.000 0.472 171 P HA 0.001 nan 4.420 nan 0.000 0.269 171 P C 1.081 178.389 177.300 0.012 0.000 1.215 171 P CA -0.105 63.112 63.100 0.194 0.000 0.780 171 P CB 1.489 33.260 31.700 0.118 0.000 0.898 172 V N 1.840 121.751 119.914 -0.006 0.000 2.688 172 V HA -0.224 3.896 4.120 -0.000 0.000 0.256 172 V C 2.172 178.186 176.094 -0.133 0.000 1.084 172 V CA 1.952 64.186 62.300 -0.109 0.000 1.103 172 V CB -1.391 30.390 31.823 -0.069 0.000 0.688 172 V HN 0.529 nan 8.190 nan 0.000 0.480 173 E N 0.379 120.531 120.200 -0.080 0.000 2.204 173 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 173 E C 1.925 178.457 176.600 -0.114 0.000 0.990 173 E CA 0.961 57.313 56.400 -0.080 0.000 0.821 173 E CB -0.373 29.298 29.700 -0.048 0.000 0.750 173 E HN 0.585 nan 8.360 nan 0.000 0.477 174 N N -0.305 118.310 118.700 -0.142 0.000 2.457 174 N HA -0.049 4.691 4.740 -0.000 0.000 0.180 174 N C 1.089 176.450 175.510 -0.248 0.000 1.050 174 N CA 0.417 53.370 53.050 -0.162 0.000 0.906 174 N CB 0.024 38.421 38.487 -0.150 0.000 0.968 174 N HN 0.094 nan 8.380 nan 0.000 0.445 175 L N 1.356 122.356 121.223 -0.372 0.000 2.044 175 L HA -0.039 4.301 4.340 -0.000 0.000 0.205 175 L C 2.128 178.821 176.870 -0.295 0.000 1.075 175 L CA 1.372 55.841 54.840 -0.618 0.000 0.747 175 L CB -0.678 40.866 42.059 -0.858 0.000 0.903 175 L HN 0.078 nan 8.230 nan 0.000 0.435 176 E N -0.615 119.475 120.200 -0.184 0.000 2.058 176 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 176 E C 2.109 178.663 176.600 -0.076 0.000 0.997 176 E CA 1.886 58.228 56.400 -0.096 0.000 0.801 176 E CB -0.766 28.894 29.700 -0.066 0.000 0.746 176 E HN 0.435 nan 8.360 nan 0.000 0.450 177 T N 1.147 115.653 114.554 -0.081 0.000 2.746 177 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 177 T C 1.998 176.678 174.700 -0.033 0.000 1.039 177 T CA 1.835 63.904 62.100 -0.052 0.000 1.142 177 T CB -0.387 68.446 68.868 -0.058 0.000 0.866 177 T HN 0.190 nan 8.240 nan 0.000 0.444 178 T N 2.116 116.639 114.554 -0.051 0.000 2.746 178 T HA 0.023 4.373 4.350 -0.000 0.000 0.267 178 T C 2.059 176.799 174.700 0.068 0.000 1.039 178 T CA 1.078 63.193 62.100 0.024 0.000 1.142 178 T CB -0.320 68.578 68.868 0.049 0.000 0.866 178 T HN 0.335 nan 8.240 nan 0.000 0.444 179 M N 0.404 119.963 119.600 -0.068 0.000 2.159 179 M HA -0.014 4.466 4.480 -0.000 0.000 0.263 179 M C 2.378 178.727 176.300 0.082 0.000 1.063 179 M CA 1.308 56.508 55.300 -0.168 0.000 1.110 179 M CB -0.310 32.100 32.600 -0.317 0.000 1.374 179 M HN -0.007 nan 8.290 nan 0.000 0.411 180 R N 0.318 120.840 120.500 0.035 0.000 2.339 180 R HA 0.035 4.375 4.340 -0.000 0.000 0.199 180 R C -0.199 176.136 176.300 0.058 0.000 1.018 180 R CA 0.174 56.303 56.100 0.047 0.000 1.036 180 R CB 0.211 30.521 30.300 0.017 0.000 0.899 180 R HN 0.230 nan 8.270 nan 0.000 0.473 181 S N 0.000 115.748 115.700 0.081 0.000 2.498 181 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 181 S CA 0.000 58.242 58.200 0.070 0.000 1.107 181 S CB 0.000 63.232 63.200 0.053 0.000 0.593 181 S HN 0.000 nan 8.310 nan 0.000 0.517