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 2fm2_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 0.000 177.566 177.584 -0.030 0.000 1.274 1 A CA 0.000 52.028 52.037 -0.014 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 2 P HA 0.682 nan 4.420 nan 0.000 0.279 2 P C -0.561 176.685 177.300 -0.091 0.000 1.276 2 P CA -0.512 62.536 63.100 -0.086 0.000 0.801 2 P CB 0.564 32.212 31.700 -0.087 0.000 1.127 3 I N 1.073 121.554 120.570 -0.148 0.000 2.379 3 I HA 0.168 4.338 4.170 -0.000 0.000 0.290 3 I C 0.744 176.812 176.117 -0.083 0.000 1.063 3 I CA 0.152 61.380 61.300 -0.120 0.000 1.351 3 I CB 0.638 38.536 38.000 -0.171 0.000 1.410 3 I HN 0.498 nan 8.210 nan 0.000 0.505 4 T N 2.996 117.528 114.554 -0.037 0.000 2.896 4 T HA 0.911 5.261 4.350 -0.000 0.000 0.297 4 T C -0.720 173.991 174.700 0.020 0.000 1.108 4 T CA -0.873 61.226 62.100 -0.001 0.000 1.004 4 T CB 2.385 71.264 68.868 0.020 0.000 1.159 4 T HN 0.714 nan 8.240 nan 0.000 0.499 5 A N 1.282 124.132 122.820 0.051 0.000 2.604 5 A HA 0.823 5.143 4.320 -0.000 0.000 0.295 5 A C -1.795 175.868 177.584 0.132 0.000 1.067 5 A CA -1.179 50.878 52.037 0.034 0.000 0.683 5 A CB 1.194 20.177 19.000 -0.028 0.000 1.281 5 A HN 1.629 nan 8.150 nan 0.000 0.407 6 Y N -1.242 119.064 120.300 0.008 0.000 2.553 6 Y HA 0.878 5.428 4.550 -0.000 0.000 0.347 6 Y C -0.276 175.634 175.900 0.016 0.000 1.019 6 Y CA -0.906 57.203 58.100 0.016 0.000 1.032 6 Y CB 1.352 39.818 38.460 0.010 0.000 1.284 6 Y HN 1.246 nan 8.280 nan 0.000 0.466 7 A N 2.658 125.596 122.820 0.197 0.000 2.340 7 A HA 0.790 5.110 4.320 -0.000 0.000 0.331 7 A C -1.208 176.477 177.584 0.168 0.000 1.140 7 A CA -0.941 51.154 52.037 0.098 0.000 0.801 7 A CB 1.528 20.569 19.000 0.068 0.000 1.234 7 A HN 0.830 nan 8.150 nan 0.000 0.469 8 Q N 0.856 120.718 119.800 0.104 0.000 2.285 8 Q HA 0.305 4.645 4.340 -0.000 0.000 0.269 8 Q C -1.107 174.922 176.000 0.047 0.000 1.030 8 Q CA -0.419 55.444 55.803 0.101 0.000 0.788 8 Q CB 2.537 31.355 28.738 0.132 0.000 1.266 8 Q HN 0.817 nan 8.270 nan 0.000 0.438 9 Q N 1.522 121.346 119.800 0.041 0.000 2.295 9 Q HA 0.115 4.455 4.340 -0.000 0.000 0.259 9 Q C 0.405 176.412 176.000 0.012 0.000 0.976 9 Q CA 0.244 56.059 55.803 0.021 0.000 0.923 9 Q CB 0.833 29.585 28.738 0.025 0.000 1.185 9 Q HN 0.853 nan 8.270 nan 0.000 0.410 10 T N 1.216 115.768 114.554 -0.004 0.000 3.051 10 T HA 0.107 4.457 4.350 -0.000 0.000 0.255 10 T C 0.563 175.255 174.700 -0.014 0.000 1.085 10 T CA 0.059 62.153 62.100 -0.009 0.000 1.109 10 T CB 0.132 68.987 68.868 -0.021 0.000 0.921 10 T HN 0.701 nan 8.240 nan 0.000 0.488 11 R N -0.257 120.233 120.500 -0.017 0.000 2.692 11 R HA 0.655 4.995 4.340 -0.000 0.000 0.269 11 R C -0.569 175.723 176.300 -0.012 0.000 1.030 11 R CA -0.953 55.137 56.100 -0.017 0.000 0.882 11 R CB 0.797 31.081 30.300 -0.026 0.000 1.250 11 R HN 0.084 nan 8.270 nan 0.000 0.465 12 G N 0.664 109.459 108.800 -0.009 0.000 2.511 12 G HA2 0.356 4.316 3.960 -0.000 0.000 0.316 12 G HA3 0.356 4.316 3.960 -0.000 0.000 0.316 12 G C 0.564 175.461 174.900 -0.005 0.000 1.210 12 G CA -0.738 44.360 45.100 -0.004 0.000 0.969 12 G HN 0.543 nan 8.290 nan 0.000 0.492 13 L N 0.424 121.647 121.223 0.001 0.000 1.976 13 L HA -0.169 4.171 4.340 -0.000 0.000 0.223 13 L C 2.513 179.382 176.870 -0.001 0.000 1.081 13 L CA 2.285 57.127 54.840 0.002 0.000 0.784 13 L CB -0.834 41.229 42.059 0.008 0.000 0.896 13 L HN 0.458 nan 8.230 nan 0.000 0.438 14 L N 0.083 121.306 121.223 -0.001 0.000 2.046 14 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 14 L C 2.352 179.217 176.870 -0.008 0.000 1.077 14 L CA 2.175 57.013 54.840 -0.003 0.000 0.747 14 L CB -1.554 40.504 42.059 -0.002 0.000 0.896 14 L HN 0.426 nan 8.230 nan 0.000 0.432 15 G N -1.852 106.942 108.800 -0.010 0.000 2.443 15 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.219 15 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.219 15 G C 1.783 176.670 174.900 -0.022 0.000 1.131 15 G CA 0.840 45.931 45.100 -0.016 0.000 0.775 15 G HN 0.561 nan 8.290 nan 0.000 0.547 16 C N 0.093 119.380 119.300 -0.021 0.000 2.476 16 C HA 0.169 4.629 4.460 -0.000 0.000 0.278 16 C C 2.831 177.807 174.990 -0.024 0.000 1.274 16 C CA 0.555 59.556 59.018 -0.028 0.000 1.713 16 C CB -0.960 26.765 27.740 -0.025 0.000 2.039 16 C HN 0.455 nan 8.230 nan 0.000 0.484 17 I N 0.956 121.518 120.570 -0.014 0.000 2.163 17 I HA -0.204 3.966 4.170 -0.000 0.000 0.243 17 I C 2.366 178.476 176.117 -0.013 0.000 1.085 17 I CA 1.920 63.215 61.300 -0.009 0.000 1.347 17 I CB -0.449 37.550 38.000 -0.003 0.000 1.044 17 I HN 0.331 nan 8.210 nan 0.000 0.408 18 I N 0.361 120.923 120.570 -0.014 0.000 2.127 18 I HA -0.314 3.856 4.170 -0.000 0.000 0.241 18 I C 2.555 178.659 176.117 -0.022 0.000 1.075 18 I CA 1.817 63.107 61.300 -0.016 0.000 1.334 18 I CB -0.767 37.224 38.000 -0.015 0.000 1.040 18 I HN 0.236 nan 8.210 nan 0.000 0.405 19 T N -0.400 114.136 114.554 -0.029 0.000 2.759 19 T HA -0.208 4.142 4.350 -0.000 0.000 0.269 19 T C 2.097 176.771 174.700 -0.044 0.000 1.042 19 T CA 1.744 63.820 62.100 -0.040 0.000 1.140 19 T CB -0.283 68.555 68.868 -0.050 0.000 0.864 19 T HN 0.335 nan 8.240 nan 0.000 0.455 20 S N 0.586 116.263 115.700 -0.038 0.000 2.359 20 S HA -0.086 4.384 4.470 -0.000 0.000 0.224 20 S C 1.898 176.483 174.600 -0.025 0.000 1.035 20 S CA 0.920 59.099 58.200 -0.034 0.000 1.018 20 S CB -0.357 62.830 63.200 -0.021 0.000 0.876 20 S HN 0.213 nan 8.310 nan 0.000 0.448 21 L N 1.558 122.770 121.223 -0.018 0.000 2.056 21 L HA -0.012 4.328 4.340 -0.000 0.000 0.207 21 L C 2.994 179.855 176.870 -0.017 0.000 1.078 21 L CA 2.251 57.084 54.840 -0.013 0.000 0.749 21 L CB -1.650 40.404 42.059 -0.009 0.000 0.901 21 L HN 0.595 nan 8.230 nan 0.000 0.433 22 T N -4.040 110.502 114.554 -0.021 0.000 2.904 22 T HA 0.101 4.451 4.350 -0.000 0.000 0.267 22 T C 1.721 176.403 174.700 -0.030 0.000 1.059 22 T CA 0.822 62.908 62.100 -0.023 0.000 1.137 22 T CB -0.404 68.450 68.868 -0.024 0.000 0.879 22 T HN 0.426 nan 8.240 nan 0.000 0.467 23 G N 1.772 110.548 108.800 -0.039 0.000 2.184 23 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.264 23 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.264 23 G C 0.217 175.081 174.900 -0.060 0.000 0.975 23 G CA 0.166 45.234 45.100 -0.053 0.000 0.642 23 G HN 0.696 nan 8.290 nan 0.000 0.536 24 R N 0.720 121.190 120.500 -0.050 0.000 2.246 24 R HA 0.461 4.801 4.340 -0.000 0.000 0.332 24 R C -1.428 174.839 176.300 -0.054 0.000 0.974 24 R CA -0.654 55.416 56.100 -0.050 0.000 0.837 24 R CB 1.159 31.437 30.300 -0.038 0.000 1.145 24 R HN 0.166 nan 8.270 nan 0.000 0.467 25 D N 2.344 122.705 120.400 -0.065 0.000 2.425 25 D HA 0.153 4.793 4.640 -0.000 0.000 0.240 25 D C 0.188 176.454 176.300 -0.057 0.000 1.080 25 D CA -0.508 53.453 54.000 -0.066 0.000 0.836 25 D CB 1.260 42.007 40.800 -0.088 0.000 1.125 25 D HN 0.139 nan 8.370 nan 0.000 0.525 26 K N 2.257 122.630 120.400 -0.045 0.000 2.367 26 K HA 0.152 4.472 4.320 -0.000 0.000 0.194 26 K C 0.209 176.788 176.600 -0.035 0.000 1.027 26 K CA -0.179 56.085 56.287 -0.037 0.000 1.075 26 K CB -0.137 32.346 32.500 -0.029 0.000 0.845 26 K HN 0.518 nan 8.250 nan 0.000 0.529 27 N N 1.922 120.599 118.700 -0.039 0.000 2.329 27 N HA -0.083 4.657 4.740 -0.000 0.000 0.237 27 N C 0.183 175.672 175.510 -0.034 0.000 1.258 27 N CA 0.246 53.276 53.050 -0.034 0.000 0.866 27 N CB 0.469 38.932 38.487 -0.038 0.000 1.102 27 N HN 0.015 nan 8.380 nan 0.000 0.440 28 Q N 1.726 121.510 119.800 -0.026 0.000 2.288 28 Q HA 0.226 4.566 4.340 -0.000 0.000 0.254 28 Q C -1.051 174.934 176.000 -0.025 0.000 0.932 28 Q CA -0.248 55.541 55.803 -0.022 0.000 0.902 28 Q CB 1.266 29.997 28.738 -0.013 0.000 1.203 28 Q HN 0.299 nan 8.270 nan 0.000 0.415 29 V N 3.673 123.570 119.914 -0.028 0.000 2.547 29 V HA 0.479 4.599 4.120 -0.000 0.000 0.299 29 V C -0.443 175.638 176.094 -0.022 0.000 1.040 29 V CA -0.402 61.879 62.300 -0.032 0.000 0.913 29 V CB 1.912 33.709 31.823 -0.043 0.000 0.992 29 V HN 0.820 nan 8.190 nan 0.000 0.449 30 E N 1.373 121.558 120.200 -0.024 0.000 2.392 30 E HA 0.663 5.013 4.350 -0.000 0.000 0.279 30 E C -0.380 176.195 176.600 -0.042 0.000 0.964 30 E CA -0.345 56.043 56.400 -0.020 0.000 0.777 30 E CB 2.397 32.097 29.700 -0.001 0.000 1.249 30 E HN 1.172 nan 8.360 nan 0.000 0.449 31 G N 1.139 109.908 108.800 -0.050 0.000 2.619 31 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.686 31 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.686 31 G C -0.214 174.654 174.900 -0.055 0.000 1.256 31 G CA -0.474 44.577 45.100 -0.081 0.000 0.826 31 G HN 0.509 nan 8.290 nan 0.000 0.619 32 E N -1.357 118.806 120.200 -0.061 0.000 2.276 32 E HA 0.310 4.660 4.350 -0.000 0.000 0.193 32 E C 1.066 177.661 176.600 -0.010 0.000 0.983 32 E CA 0.980 57.362 56.400 -0.028 0.000 0.861 32 E CB 0.659 30.337 29.700 -0.036 0.000 0.817 32 E HN 0.566 nan 8.360 nan 0.000 0.485 33 V N 2.421 122.316 119.914 -0.033 0.000 2.444 33 V HA 0.264 4.384 4.120 -0.000 0.000 0.294 33 V C -0.683 175.389 176.094 -0.037 0.000 1.022 33 V CA -0.951 61.340 62.300 -0.015 0.000 0.850 33 V CB 1.607 33.419 31.823 -0.018 0.000 0.992 33 V HN 0.014 nan 8.190 nan 0.000 0.426 34 Q N 4.196 123.979 119.800 -0.027 0.000 2.257 34 Q HA 0.553 4.893 4.340 -0.000 0.000 0.255 34 Q C -0.419 175.531 176.000 -0.083 0.000 0.920 34 Q CA -0.464 55.303 55.803 -0.061 0.000 0.927 34 Q CB 2.513 31.207 28.738 -0.073 0.000 1.229 34 Q HN 0.661 nan 8.270 nan 0.000 0.433 35 I N 2.279 122.791 120.570 -0.097 0.000 2.379 35 I HA 0.135 4.305 4.170 -0.000 0.000 0.290 35 I C 0.051 176.058 176.117 -0.183 0.000 1.063 35 I CA -0.382 60.847 61.300 -0.118 0.000 1.351 35 I CB 0.550 38.501 38.000 -0.082 0.000 1.410 35 I HN 0.127 nan 8.210 nan 0.000 0.505 36 V N 5.641 125.371 119.914 -0.306 0.000 2.732 36 V HA 0.535 4.655 4.120 -0.000 0.000 0.310 36 V C -0.072 175.706 176.094 -0.526 0.000 1.053 36 V CA -0.164 61.865 62.300 -0.452 0.000 0.957 36 V CB 2.227 33.702 31.823 -0.581 0.000 1.018 36 V HN 0.782 nan 8.190 nan 0.000 0.452 37 S N 1.528 117.012 115.700 -0.359 0.000 2.541 37 S HA 0.758 5.228 4.470 -0.000 0.000 0.271 37 S C -0.551 174.017 174.600 -0.054 0.000 1.133 37 S CA -0.134 57.959 58.200 -0.178 0.000 0.876 37 S CB 1.989 65.135 63.200 -0.089 0.000 1.105 37 S HN 1.091 nan 8.310 nan 0.000 0.470 38 T N 0.118 114.720 114.554 0.081 0.000 2.910 38 T HA 0.747 5.097 4.350 -0.000 0.000 0.287 38 T C 0.990 175.734 174.700 0.073 0.000 1.050 38 T CA -0.186 61.973 62.100 0.099 0.000 1.011 38 T CB 1.236 70.211 68.868 0.179 0.000 1.195 38 T HN 0.817 nan 8.240 nan 0.000 0.540 39 A N 0.240 123.092 122.820 0.054 0.000 2.248 39 A HA 0.191 4.511 4.320 -0.000 0.000 0.210 39 A C 1.937 179.552 177.584 0.052 0.000 1.174 39 A CA 1.370 53.432 52.037 0.042 0.000 0.750 39 A CB -1.311 17.706 19.000 0.029 0.000 0.780 39 A HN 1.125 nan 8.150 nan 0.000 0.478 40 T N -3.990 110.609 114.554 0.074 0.000 2.954 40 T HA 0.328 4.678 4.350 -0.000 0.000 0.252 40 T C 0.307 175.063 174.700 0.094 0.000 0.983 40 T CA 0.422 62.565 62.100 0.071 0.000 0.941 40 T CB -0.075 68.827 68.868 0.057 0.000 1.141 40 T HN 0.694 nan 8.240 nan 0.000 0.500 41 Q N -0.383 119.505 119.800 0.146 0.000 2.702 41 Q HA 0.598 4.938 4.340 -0.000 0.000 0.289 41 Q C -1.678 174.505 176.000 0.304 0.000 0.923 41 Q CA -1.031 54.889 55.803 0.195 0.000 0.787 41 Q CB 1.382 30.223 28.738 0.172 0.000 1.476 41 Q HN -0.001 nan 8.270 nan 0.000 0.402 42 T N 0.870 115.606 114.554 0.304 0.000 2.876 42 T HA 0.852 5.202 4.350 -0.000 0.000 0.289 42 T C -1.452 173.477 174.700 0.380 0.000 1.014 42 T CA -0.298 61.938 62.100 0.227 0.000 0.986 42 T CB 0.806 69.716 68.868 0.070 0.000 1.021 42 T HN 0.552 nan 8.240 nan 0.000 0.458 43 F N 2.091 122.067 119.950 0.044 0.000 3.360 43 F HA 0.784 5.311 4.527 -0.000 0.000 0.327 43 F C -2.088 173.740 175.800 0.047 0.000 1.186 43 F CA -1.477 56.554 58.000 0.053 0.000 0.903 43 F CB 0.597 39.631 39.000 0.056 0.000 1.533 43 F HN 0.433 nan 8.300 nan 0.000 0.515 44 L N 0.947 122.266 121.223 0.160 0.000 2.301 44 L HA 0.937 5.277 4.340 -0.000 0.000 0.264 44 L C -0.781 176.168 176.870 0.133 0.000 1.016 44 L CA -1.334 53.538 54.840 0.052 0.000 0.821 44 L CB 1.886 43.999 42.059 0.090 0.000 1.346 44 L HN 0.963 nan 8.230 nan 0.000 0.429 45 A N 0.324 123.199 122.820 0.092 0.000 2.393 45 A HA 0.795 5.115 4.320 -0.000 0.000 0.306 45 A C -0.802 176.875 177.584 0.154 0.000 1.050 45 A CA -0.420 51.728 52.037 0.186 0.000 0.724 45 A CB 1.702 20.822 19.000 0.200 0.000 1.248 45 A HN 0.596 nan 8.150 nan 0.000 0.424 46 T N 1.476 116.155 114.554 0.209 0.000 2.792 46 T HA 0.390 4.740 4.350 -0.000 0.000 0.280 46 T C -0.388 174.452 174.700 0.233 0.000 0.990 46 T CA -0.208 61.997 62.100 0.175 0.000 0.960 46 T CB 0.576 69.535 68.868 0.152 0.000 0.939 46 T HN 0.677 nan 8.240 nan 0.000 0.439 47 C N 4.833 124.231 119.300 0.162 0.000 2.464 47 C HA 0.526 4.986 4.460 -0.000 0.000 0.370 47 C C 0.411 175.514 174.990 0.188 0.000 1.267 47 C CA -0.843 58.278 59.018 0.172 0.000 1.781 47 C CB -1.856 25.941 27.740 0.095 0.000 2.431 47 C HN 0.727 nan 8.230 nan 0.000 0.556 48 I N 4.080 124.827 120.570 0.296 0.000 2.478 48 I HA 0.285 4.455 4.170 -0.000 0.000 0.287 48 I C -0.510 175.761 176.117 0.257 0.000 1.042 48 I CA -0.341 61.100 61.300 0.236 0.000 1.067 48 I CB 1.341 39.464 38.000 0.205 0.000 1.233 48 I HN 0.596 nan 8.210 nan 0.000 0.431 49 N N 5.088 123.886 118.700 0.163 0.000 2.667 49 N HA -0.188 4.552 4.740 -0.000 0.000 0.263 49 N C 0.926 176.524 175.510 0.147 0.000 1.038 49 N CA 1.418 54.556 53.050 0.146 0.000 0.749 49 N CB -0.831 37.746 38.487 0.149 0.000 0.892 49 N HN 1.168 nan 8.380 nan 0.000 0.546 50 G N -2.818 106.049 108.800 0.112 0.000 2.189 50 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.267 50 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.267 50 G C 0.057 175.003 174.900 0.076 0.000 0.975 50 G CA 0.622 45.773 45.100 0.086 0.000 0.644 50 G HN 0.652 nan 8.290 nan 0.000 0.537 51 V N 0.007 119.978 119.914 0.095 0.000 2.604 51 V HA 0.553 4.673 4.120 -0.000 0.000 0.305 51 V C 0.471 176.530 176.094 -0.059 0.000 1.043 51 V CA -0.545 61.725 62.300 -0.051 0.000 0.888 51 V CB 1.900 33.596 31.823 -0.212 0.000 0.995 51 V HN 0.484 nan 8.190 nan 0.000 0.429 52 C N 6.384 125.649 119.300 -0.059 0.000 2.192 52 C HA 0.519 4.979 4.460 -0.000 0.000 0.337 52 C C -0.306 174.736 174.990 0.086 0.000 1.103 52 C CA -0.933 58.151 59.018 0.111 0.000 1.581 52 C CB -1.471 26.396 27.740 0.212 0.000 2.070 52 C HN 0.815 nan 8.230 nan 0.000 0.485 53 W N 3.976 125.377 121.300 0.168 0.000 2.381 53 W HA 0.592 5.252 4.660 0.000 0.000 0.329 53 W C 0.760 177.356 176.519 0.128 0.000 1.157 53 W CA 0.004 57.409 57.345 0.101 0.000 1.240 53 W CB 1.328 30.826 29.460 0.064 0.000 1.199 53 W HN 0.584 nan 8.180 nan 0.000 0.579 54 T N 0.245 115.004 114.554 0.342 0.000 2.731 54 T HA 0.355 4.705 4.350 -0.000 0.000 0.300 54 T C -1.569 173.230 174.700 0.165 0.000 1.283 54 T CA -0.706 61.568 62.100 0.289 0.000 1.005 54 T CB 1.060 70.183 68.868 0.426 0.000 1.420 54 T HN 0.126 nan 8.240 nan 0.000 0.503 55 V N 3.440 123.393 119.914 0.065 0.000 2.455 55 V HA 0.271 4.391 4.120 -0.000 0.000 0.273 55 V C 0.888 176.843 176.094 -0.232 0.000 1.045 55 V CA -0.036 62.149 62.300 -0.191 0.000 0.976 55 V CB 0.557 32.059 31.823 -0.536 0.000 0.993 55 V HN 0.933 nan 8.190 nan 0.000 0.475 56 Y N 6.185 126.367 120.300 -0.197 0.000 2.193 56 Y HA -0.268 4.282 4.550 -0.000 0.000 0.285 56 Y C 2.262 178.083 175.900 -0.132 0.000 1.166 56 Y CA 2.496 60.522 58.100 -0.122 0.000 1.181 56 Y CB -0.070 38.360 38.460 -0.050 0.000 0.976 56 Y HN 0.904 nan 8.280 nan 0.000 0.520 57 H N -2.631 116.424 119.070 -0.025 0.000 2.562 57 H HA 0.170 4.726 4.556 -0.000 0.000 0.272 57 H C 1.589 176.722 175.328 -0.325 0.000 1.019 57 H CA 0.733 56.705 56.048 -0.128 0.000 1.160 57 H CB -0.169 29.545 29.762 -0.080 0.000 1.334 57 H HN 0.473 nan 8.280 nan 0.000 0.611 58 G N 0.151 108.603 108.800 -0.581 0.000 2.884 58 G HA2 0.202 4.162 3.960 -0.000 0.000 0.198 58 G HA3 0.202 4.162 3.960 -0.000 0.000 0.198 58 G C 1.617 176.205 174.900 -0.519 0.000 1.083 58 G CA 0.344 44.813 45.100 -1.053 0.000 0.740 58 G HN 0.446 nan 8.290 nan 0.000 0.690 59 A N 0.113 122.825 122.820 -0.181 0.000 2.132 59 A HA 0.508 4.828 4.320 -0.000 0.000 0.213 59 A C 1.986 179.511 177.584 -0.098 0.000 1.154 59 A CA 1.480 53.627 52.037 0.184 0.000 0.753 59 A CB -0.696 18.520 19.000 0.361 0.000 0.826 59 A HN 1.679 nan 8.150 nan 0.000 0.469 60 G N -0.870 107.660 108.800 -0.450 0.000 2.611 60 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.301 60 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.301 60 G C 0.877 175.381 174.900 -0.660 0.000 1.233 60 G CA 1.010 45.681 45.100 -0.714 0.000 0.993 60 G HN 0.875 nan 8.290 nan 0.000 0.553 61 T N 1.467 115.864 114.554 -0.261 0.000 3.129 61 T HA 0.343 4.693 4.350 -0.000 0.000 0.267 61 T C 1.231 175.953 174.700 0.036 0.000 1.018 61 T CA 0.566 62.632 62.100 -0.058 0.000 0.903 61 T CB -0.234 68.663 68.868 0.048 0.000 1.067 61 T HN 0.572 nan 8.240 nan 0.000 0.549 62 R N 1.910 122.452 120.500 0.070 0.000 2.861 62 R HA 0.264 4.604 4.340 -0.000 0.000 0.268 62 R C 0.666 177.147 176.300 0.302 0.000 1.027 62 R CA 0.275 56.467 56.100 0.154 0.000 1.163 62 R CB 0.178 30.573 30.300 0.159 0.000 1.060 62 R HN 0.333 nan 8.270 nan 0.000 0.483 63 T N -1.174 113.513 114.554 0.222 0.000 2.902 63 T HA 0.466 4.816 4.350 -0.000 0.000 0.280 63 T C 0.322 175.029 174.700 0.011 0.000 0.992 63 T CA -0.842 61.397 62.100 0.231 0.000 1.015 63 T CB 1.078 69.996 68.868 0.083 0.000 1.044 63 T HN 0.456 nan 8.240 nan 0.000 0.520 64 I N 1.247 121.608 120.570 -0.348 0.000 2.354 64 I HA 0.560 4.730 4.170 -0.000 0.000 0.292 64 I C 0.375 176.263 176.117 -0.382 0.000 0.989 64 I CA -1.147 59.726 61.300 -0.712 0.000 1.188 64 I CB 0.929 37.989 38.000 -1.568 0.000 1.342 64 I HN 0.964 nan 8.210 nan 0.000 0.457 65 A N 5.784 128.430 122.820 -0.291 0.000 2.488 65 A HA 0.471 4.791 4.320 -0.000 0.000 0.249 65 A C 0.061 177.530 177.584 -0.191 0.000 1.083 65 A CA 0.364 52.288 52.037 -0.188 0.000 0.768 65 A CB 0.086 18.997 19.000 -0.147 0.000 1.017 65 A HN 0.810 nan 8.150 nan 0.000 0.496 66 S N 2.049 117.666 115.700 -0.138 0.000 2.685 66 S HA 0.747 5.217 4.470 -0.000 0.000 0.282 66 S C -2.471 172.080 174.600 -0.081 0.000 1.159 66 S CA -0.780 57.349 58.200 -0.118 0.000 0.833 66 S CB 1.780 64.911 63.200 -0.116 0.000 1.151 66 S HN 0.365 nan 8.310 nan 0.000 0.485 67 P HA 0.099 nan 4.420 nan 0.000 0.230 67 P C 0.258 177.533 177.300 -0.042 0.000 1.158 67 P CA 0.804 63.875 63.100 -0.050 0.000 0.769 67 P CB -0.061 31.613 31.700 -0.043 0.000 0.807 68 K N -0.182 120.192 120.400 -0.044 0.000 2.455 68 K HA 0.397 4.717 4.320 -0.000 0.000 0.206 68 K C 0.752 177.331 176.600 -0.036 0.000 1.027 68 K CA 0.118 56.384 56.287 -0.035 0.000 1.113 68 K CB 0.760 33.242 32.500 -0.031 0.000 0.850 68 K HN 0.124 nan 8.250 nan 0.000 0.503 69 G N 1.933 110.706 108.800 -0.043 0.000 2.549 69 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.404 69 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.404 69 G C -3.107 171.760 174.900 -0.054 0.000 1.292 69 G CA -1.283 43.792 45.100 -0.042 0.000 0.935 69 G HN -0.121 nan 8.290 nan 0.000 0.512 70 P HA 0.460 nan 4.420 nan 0.000 0.271 70 P C -0.232 177.044 177.300 -0.040 0.000 1.216 70 P CA -0.326 62.742 63.100 -0.054 0.000 0.776 70 P CB 1.325 33.007 31.700 -0.029 0.000 0.881 71 V N 5.235 125.116 119.914 -0.055 0.000 2.417 71 V HA 0.315 4.435 4.120 -0.000 0.000 0.291 71 V C 0.551 176.706 176.094 0.100 0.000 1.024 71 V CA -0.637 61.659 62.300 -0.007 0.000 0.861 71 V CB 1.294 33.091 31.823 -0.043 0.000 0.985 71 V HN 0.423 nan 8.190 nan 0.000 0.436 72 I N 3.610 124.242 120.570 0.103 0.000 2.638 72 I HA 0.165 4.335 4.170 -0.000 0.000 0.286 72 I C 0.833 177.049 176.117 0.165 0.000 1.088 72 I CA -0.191 61.187 61.300 0.129 0.000 1.397 72 I CB 0.586 38.611 38.000 0.042 0.000 1.414 72 I HN 0.620 nan 8.210 nan 0.000 0.566 73 Q N 4.589 124.440 119.800 0.086 0.000 2.361 73 Q HA 0.055 4.395 4.340 -0.000 0.000 0.276 73 Q C 0.596 176.444 176.000 -0.252 0.000 1.022 73 Q CA 0.299 55.990 55.803 -0.186 0.000 0.898 73 Q CB 0.988 29.533 28.738 -0.322 0.000 1.246 73 Q HN 0.657 nan 8.270 nan 0.000 0.410 74 M N 0.972 120.313 119.600 -0.431 0.000 2.357 74 M HA 0.013 4.493 4.480 -0.000 0.000 0.266 74 M C -0.481 175.180 176.300 -1.065 0.000 1.095 74 M CA 1.193 56.042 55.300 -0.751 0.000 1.156 74 M CB 0.540 32.574 32.600 -0.944 0.000 1.365 74 M HN 0.528 nan 8.290 nan 0.000 0.447 75 Y N -1.109 119.048 120.300 -0.239 0.000 2.524 75 Y HA 0.427 4.977 4.550 0.000 0.000 0.347 75 Y C -0.590 175.240 175.900 -0.116 0.000 1.005 75 Y CA -1.395 56.625 58.100 -0.134 0.000 1.025 75 Y CB 1.687 40.098 38.460 -0.082 0.000 1.275 75 Y HN -0.246 nan 8.280 nan 0.000 0.460 76 T N 2.432 117.054 114.554 0.113 0.000 3.109 76 T HA 0.283 4.633 4.350 -0.000 0.000 0.311 76 T C -1.315 173.412 174.700 0.045 0.000 1.011 76 T CA -0.936 61.219 62.100 0.092 0.000 1.026 76 T CB 0.887 69.807 68.868 0.086 0.000 1.047 76 T HN 0.563 nan 8.240 nan 0.000 0.448 77 N N 3.235 121.927 118.700 -0.013 0.000 2.727 77 N HA 0.164 4.904 4.740 -0.000 0.000 0.252 77 N C 1.088 176.426 175.510 -0.288 0.000 1.283 77 N CA -0.244 52.748 53.050 -0.096 0.000 0.782 77 N CB 1.166 39.651 38.487 -0.005 0.000 1.199 77 N HN 0.309 nan 8.380 nan 0.000 0.520 78 V N 1.335 120.933 119.914 -0.528 0.000 2.370 78 V HA -0.250 3.870 4.120 -0.000 0.000 0.252 78 V C 1.755 177.637 176.094 -0.352 0.000 1.068 78 V CA 1.778 63.618 62.300 -0.767 0.000 1.061 78 V CB -0.148 31.316 31.823 -0.598 0.000 0.656 78 V HN 0.570 nan 8.190 nan 0.000 0.455 79 D N -0.593 119.682 120.400 -0.210 0.000 2.103 79 D HA -0.122 4.518 4.640 -0.000 0.000 0.199 79 D C 2.264 178.508 176.300 -0.093 0.000 0.978 79 D CA 1.026 54.952 54.000 -0.123 0.000 0.829 79 D CB -0.112 40.632 40.800 -0.092 0.000 0.981 79 D HN 0.430 nan 8.370 nan 0.000 0.464 80 Q N 0.615 120.364 119.800 -0.086 0.000 2.369 80 Q HA -0.089 4.251 4.340 -0.000 0.000 0.206 80 Q C 0.039 176.017 176.000 -0.036 0.000 0.963 80 Q CA 0.498 56.264 55.803 -0.061 0.000 0.894 80 Q CB -0.100 28.604 28.738 -0.056 0.000 0.965 80 Q HN 0.276 nan 8.270 nan 0.000 0.475 81 D N -0.957 119.417 120.400 -0.042 0.000 2.873 81 D HA -0.157 4.483 4.640 -0.000 0.000 0.228 81 D C -1.290 175.065 176.300 0.092 0.000 1.122 81 D CA 0.314 54.338 54.000 0.040 0.000 0.758 81 D CB -1.167 39.682 40.800 0.082 0.000 1.094 81 D HN 0.163 nan 8.370 nan 0.000 0.434 82 L N -0.690 120.591 121.223 0.098 0.000 2.341 82 L HA 0.866 5.206 4.340 -0.000 0.000 0.267 82 L C 0.132 177.148 176.870 0.244 0.000 1.009 82 L CA -1.134 53.818 54.840 0.186 0.000 0.819 82 L CB 2.160 44.334 42.059 0.192 0.000 1.323 82 L HN 0.055 nan 8.230 nan 0.000 0.425 83 V N -1.407 118.628 119.914 0.201 0.000 3.120 83 V HA 1.032 5.152 4.120 -0.000 0.000 0.303 83 V C -0.843 175.087 176.094 -0.273 0.000 1.238 83 V CA -0.294 61.969 62.300 -0.062 0.000 1.008 83 V CB 1.811 33.469 31.823 -0.275 0.000 1.064 83 V HN 0.819 nan 8.190 nan 0.000 0.434 84 G N 2.404 110.847 108.800 -0.596 0.000 2.746 84 G HA2 0.648 4.608 3.960 -0.000 0.000 0.297 84 G HA3 0.648 4.608 3.960 -0.000 0.000 0.297 84 G C -1.605 172.891 174.900 -0.672 0.000 1.426 84 G CA -0.580 44.044 45.100 -0.794 0.000 0.989 84 G HN 0.798 nan 8.290 nan 0.000 0.520 85 W N 0.393 121.528 121.300 -0.275 0.000 2.762 85 W HA 0.454 5.114 4.660 -0.000 0.000 0.355 85 W C -2.399 173.995 176.519 -0.207 0.000 1.124 85 W CA -2.048 55.171 57.345 -0.210 0.000 1.141 85 W CB 1.775 31.157 29.460 -0.131 0.000 1.432 85 W HN 0.263 nan 8.180 nan 0.000 0.586 86 P HA 0.076 nan 4.420 nan 0.000 0.268 86 P C -0.242 177.083 177.300 0.041 0.000 1.204 86 P CA 0.282 63.394 63.100 0.021 0.000 0.768 86 P CB 0.377 32.081 31.700 0.007 0.000 0.842 87 A N 5.869 128.706 122.820 0.029 0.000 2.546 87 A HA 0.230 4.550 4.320 -0.000 0.000 0.243 87 A C -1.854 175.734 177.584 0.005 0.000 1.063 87 A CA -0.700 51.355 52.037 0.031 0.000 0.757 87 A CB -1.347 17.677 19.000 0.040 0.000 0.991 87 A HN 0.435 nan 8.150 nan 0.000 0.503 88 P HA 0.002 nan 4.420 nan 0.000 0.267 88 P C -0.346 176.938 177.300 -0.026 0.000 1.201 88 P CA 0.148 63.223 63.100 -0.042 0.000 0.775 88 P CB 0.370 32.030 31.700 -0.066 0.000 0.854 89 Q N 1.523 121.306 119.800 -0.028 0.000 2.286 89 Q HA 0.298 4.638 4.340 -0.000 0.000 0.267 89 Q C 1.371 177.359 176.000 -0.020 0.000 1.028 89 Q CA 1.254 57.046 55.803 -0.019 0.000 0.901 89 Q CB 0.316 29.043 28.738 -0.020 0.000 1.183 89 Q HN 0.885 nan 8.270 nan 0.000 0.392 90 G N 1.971 110.764 108.800 -0.012 0.000 2.284 90 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.201 90 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.201 90 G C 0.260 175.153 174.900 -0.012 0.000 0.998 90 G CA 0.135 45.228 45.100 -0.012 0.000 0.651 90 G HN 0.679 nan 8.290 nan 0.000 0.489 91 S N 0.058 115.751 115.700 -0.012 0.000 2.652 91 S HA 0.807 5.277 4.470 -0.000 0.000 0.270 91 S C 0.070 174.669 174.600 -0.001 0.000 1.243 91 S CA -0.426 57.768 58.200 -0.010 0.000 0.999 91 S CB 1.801 64.997 63.200 -0.007 0.000 0.973 91 S HN 0.556 nan 8.310 nan 0.000 0.544 92 R N 0.523 121.021 120.500 -0.003 0.000 2.562 92 R HA 0.595 4.935 4.340 -0.000 0.000 0.298 92 R C -0.738 175.568 176.300 0.010 0.000 0.961 92 R CA -0.452 55.648 56.100 0.001 0.000 0.881 92 R CB 1.965 32.259 30.300 -0.010 0.000 1.159 92 R HN 0.615 nan 8.270 nan 0.000 0.450 93 S N 2.339 118.051 115.700 0.022 0.000 2.578 93 S HA 0.435 4.905 4.470 -0.000 0.000 0.283 93 S C 0.046 174.657 174.600 0.019 0.000 1.195 93 S CA -0.723 57.500 58.200 0.039 0.000 1.050 93 S CB 0.821 64.060 63.200 0.065 0.000 1.012 93 S HN 0.304 nan 8.310 nan 0.000 0.511 94 L N 2.148 123.385 121.223 0.022 0.000 2.439 94 L HA 0.526 4.866 4.340 -0.000 0.000 0.259 94 L C 0.660 177.544 176.870 0.023 0.000 1.129 94 L CA -0.546 54.283 54.840 -0.020 0.000 0.803 94 L CB 1.017 43.065 42.059 -0.018 0.000 1.161 94 L HN 0.678 nan 8.230 nan 0.000 0.462 95 T N -1.428 113.139 114.554 0.021 0.000 2.863 95 T HA 0.522 4.872 4.350 -0.000 0.000 0.285 95 T C -2.705 172.105 174.700 0.184 0.000 1.009 95 T CA -2.312 59.863 62.100 0.124 0.000 0.989 95 T CB 1.768 70.743 68.868 0.179 0.000 1.004 95 T HN 0.174 nan 8.240 nan 0.000 0.455 96 P HA 0.147 nan 4.420 nan 0.000 0.267 96 P C 0.073 177.433 177.300 0.100 0.000 1.200 96 P CA -0.569 62.579 63.100 0.080 0.000 0.772 96 P CB 0.270 31.987 31.700 0.028 0.000 0.855 97 C N 3.000 122.339 119.300 0.065 0.000 2.644 97 C HA 0.335 4.795 4.460 -0.000 0.000 0.417 97 C C 0.853 175.821 174.990 -0.037 0.000 1.304 97 C CA 0.578 59.608 59.018 0.021 0.000 2.035 97 C CB -1.123 26.634 27.740 0.028 0.000 2.673 97 C HN 0.727 nan 8.230 nan 0.000 0.602 98 T N 1.223 115.721 114.554 -0.093 0.000 3.697 98 T HA 0.257 4.607 4.350 -0.000 0.000 0.260 98 T C 0.106 174.762 174.700 -0.074 0.000 0.998 98 T CA -0.043 62.010 62.100 -0.077 0.000 1.128 98 T CB -0.744 68.070 68.868 -0.091 0.000 1.082 98 T HN 1.034 nan 8.240 nan 0.000 0.541 99 C N -1.777 117.490 119.300 -0.054 0.000 4.015 99 C HA 0.713 5.173 4.460 -0.000 0.000 0.323 99 C C 1.788 176.766 174.990 -0.022 0.000 1.724 99 C CA -0.122 58.872 59.018 -0.039 0.000 1.828 99 C CB -0.806 26.909 27.740 -0.041 0.000 3.083 99 C HN 1.014 nan 8.230 nan 0.000 0.640 100 G N 2.458 111.247 108.800 -0.018 0.000 2.390 100 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.299 100 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.299 100 G C 0.084 174.979 174.900 -0.008 0.000 1.002 100 G CA 0.950 46.044 45.100 -0.010 0.000 0.979 100 G HN 1.175 nan 8.290 nan 0.000 0.513 101 S N -1.179 114.514 115.700 -0.011 0.000 2.580 101 S HA 0.563 5.033 4.470 -0.000 0.000 0.274 101 S C 1.483 176.066 174.600 -0.028 0.000 1.329 101 S CA 0.437 58.628 58.200 -0.015 0.000 1.036 101 S CB 1.041 64.236 63.200 -0.008 0.000 0.919 101 S HN 0.473 nan 8.310 nan 0.000 0.515 102 S N 1.926 117.606 115.700 -0.033 0.000 2.539 102 S HA 0.197 4.667 4.470 -0.000 0.000 0.221 102 S C -0.549 173.998 174.600 -0.089 0.000 0.987 102 S CA -0.346 57.830 58.200 -0.040 0.000 0.929 102 S CB 0.115 63.304 63.200 -0.019 0.000 0.832 102 S HN 0.710 nan 8.310 nan 0.000 0.492 103 D N 2.544 122.873 120.400 -0.119 0.000 2.467 103 D HA 0.326 4.966 4.640 -0.000 0.000 0.220 103 D C -0.476 175.569 176.300 -0.426 0.000 1.103 103 D CA 0.026 53.886 54.000 -0.233 0.000 0.886 103 D CB 0.974 41.694 40.800 -0.133 0.000 1.025 103 D HN 0.242 nan 8.370 nan 0.000 0.514 104 L N 1.622 122.539 121.223 -0.509 0.000 2.352 104 L HA 0.471 4.811 4.340 -0.000 0.000 0.269 104 L C -0.741 175.611 176.870 -0.864 0.000 1.034 104 L CA -1.009 53.506 54.840 -0.541 0.000 0.806 104 L CB 0.864 42.702 42.059 -0.368 0.000 1.244 104 L HN 0.206 nan 8.230 nan 0.000 0.447 105 Y N 1.462 121.703 120.300 -0.099 0.000 2.346 105 Y HA 0.442 4.992 4.550 -0.000 0.000 0.332 105 Y C -0.494 175.336 175.900 -0.117 0.000 0.985 105 Y CA -0.757 57.289 58.100 -0.089 0.000 1.112 105 Y CB 1.886 40.309 38.460 -0.061 0.000 1.170 105 Y HN 0.257 nan 8.280 nan 0.000 0.447 106 L N 4.505 125.711 121.223 -0.027 0.000 2.289 106 L HA 0.702 5.042 4.340 -0.000 0.000 0.285 106 L C -1.036 175.783 176.870 -0.085 0.000 1.049 106 L CA -0.630 54.147 54.840 -0.105 0.000 0.804 106 L CB 1.060 42.988 42.059 -0.218 0.000 1.195 106 L HN 0.412 nan 8.230 nan 0.000 0.428 107 V N 4.471 124.341 119.914 -0.072 0.000 2.350 107 V HA 0.449 4.569 4.120 -0.000 0.000 0.276 107 V C 0.554 176.596 176.094 -0.088 0.000 1.028 107 V CA -0.294 61.970 62.300 -0.060 0.000 0.860 107 V CB 1.180 32.983 31.823 -0.033 0.000 0.990 107 V HN 0.943 nan 8.190 nan 0.000 0.453 108 T N 2.203 116.690 114.554 -0.111 0.000 2.902 108 T HA 0.320 4.670 4.350 -0.000 0.000 0.280 108 T C 1.239 175.876 174.700 -0.105 0.000 0.992 108 T CA -0.565 61.454 62.100 -0.135 0.000 1.015 108 T CB 0.918 69.668 68.868 -0.196 0.000 1.044 108 T HN 0.750 nan 8.240 nan 0.000 0.520 109 R N 0.173 120.557 120.500 -0.192 0.000 2.303 109 R HA -0.105 4.235 4.340 -0.000 0.000 0.225 109 R C 0.832 176.969 176.300 -0.273 0.000 1.114 109 R CA 1.238 57.191 56.100 -0.246 0.000 1.007 109 R CB -0.659 29.462 30.300 -0.299 0.000 0.861 109 R HN 0.703 nan 8.270 nan 0.000 0.471 110 H N 0.360 119.479 119.070 0.081 0.000 2.517 110 H HA 0.340 4.896 4.556 -0.000 0.000 0.282 110 H C 0.740 176.119 175.328 0.085 0.000 1.023 110 H CA 0.199 56.307 56.048 0.101 0.000 1.169 110 H CB 0.809 30.671 29.762 0.166 0.000 1.454 110 H HN 0.392 nan 8.280 nan 0.000 0.556 111 A N 1.303 124.186 122.820 0.104 0.000 2.869 111 A HA -0.181 4.139 4.320 -0.000 0.000 0.280 111 A C -0.665 176.972 177.584 0.089 0.000 1.458 111 A CA 0.752 52.831 52.037 0.070 0.000 0.776 111 A CB -1.856 17.193 19.000 0.082 0.000 1.028 111 A HN 0.363 nan 8.150 nan 0.000 0.547 112 D N -0.105 120.353 120.400 0.097 0.000 2.217 112 D HA 0.472 5.112 4.640 -0.000 0.000 0.243 112 D C 0.105 176.420 176.300 0.025 0.000 1.054 112 D CA 0.373 54.433 54.000 0.099 0.000 0.838 112 D CB 2.030 42.952 40.800 0.203 0.000 1.162 112 D HN 0.876 nan 8.370 nan 0.000 0.472 113 V N 2.554 122.483 119.914 0.025 0.000 2.328 113 V HA 0.514 4.634 4.120 -0.000 0.000 0.278 113 V C -0.175 175.947 176.094 0.046 0.000 1.021 113 V CA -0.639 61.670 62.300 0.015 0.000 0.838 113 V CB 0.427 32.252 31.823 0.003 0.000 0.999 113 V HN 0.462 nan 8.190 nan 0.000 0.447 114 I N 5.166 125.750 120.570 0.024 0.000 2.412 114 I HA 0.739 4.909 4.170 -0.000 0.000 0.296 114 I C -2.488 173.681 176.117 0.087 0.000 0.987 114 I CA -2.557 58.767 61.300 0.040 0.000 1.180 114 I CB 2.177 40.145 38.000 -0.053 0.000 1.340 114 I HN 0.387 nan 8.210 nan 0.000 0.455 115 P HA 0.200 nan 4.420 nan 0.000 0.275 115 P C -0.716 176.531 177.300 -0.088 0.000 1.227 115 P CA -0.115 63.009 63.100 0.039 0.000 0.781 115 P CB 1.813 33.599 31.700 0.144 0.000 0.906 116 V N 0.453 120.244 119.914 -0.205 0.000 2.841 116 V HA 0.697 4.817 4.120 -0.000 0.000 0.310 116 V C -0.613 175.383 176.094 -0.163 0.000 1.090 116 V CA -1.238 60.978 62.300 -0.140 0.000 0.930 116 V CB 2.232 33.983 31.823 -0.119 0.000 1.014 116 V HN 0.335 nan 8.190 nan 0.000 0.425 117 R N 2.771 123.222 120.500 -0.081 0.000 2.265 117 R HA 0.561 4.901 4.340 -0.000 0.000 0.319 117 R C -0.106 176.186 176.300 -0.013 0.000 1.006 117 R CA -0.671 55.392 56.100 -0.063 0.000 0.880 117 R CB 0.936 31.216 30.300 -0.033 0.000 1.077 117 R HN 0.984 nan 8.270 nan 0.000 0.454 118 R N 2.878 123.372 120.500 -0.010 0.000 2.449 118 R HA 0.118 4.458 4.340 -0.000 0.000 0.296 118 R C -0.286 176.046 176.300 0.055 0.000 1.047 118 R CA 0.748 56.887 56.100 0.064 0.000 1.018 118 R CB 0.447 30.780 30.300 0.056 0.000 0.962 118 R HN 0.645 nan 8.270 nan 0.000 0.428 119 R N 3.218 123.761 120.500 0.072 0.000 2.668 119 R HA 0.299 4.639 4.340 -0.000 0.000 0.435 119 R C -0.541 175.769 176.300 0.017 0.000 1.059 119 R CA 0.110 56.230 56.100 0.034 0.000 1.073 119 R CB 1.432 31.747 30.300 0.026 0.000 1.401 119 R HN 0.912 nan 8.270 nan 0.000 0.590 120 G N 0.047 108.862 108.800 0.025 0.000 2.350 120 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.304 120 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.304 120 G C -0.762 174.112 174.900 -0.043 0.000 1.421 120 G CA -0.800 44.286 45.100 -0.023 0.000 0.934 120 G HN 0.012 nan 8.290 nan 0.000 0.632 121 D N -0.835 119.512 120.400 -0.088 0.000 2.351 121 D HA 0.050 4.690 4.640 -0.000 0.000 0.216 121 D C 2.115 178.199 176.300 -0.360 0.000 0.968 121 D CA 2.269 56.201 54.000 -0.113 0.000 0.899 121 D CB 0.277 41.021 40.800 -0.093 0.000 0.907 121 D HN 0.603 nan 8.370 nan 0.000 0.514 122 S N -2.360 112.994 115.700 -0.577 0.000 2.820 122 S HA 0.233 4.703 4.470 -0.000 0.000 0.265 122 S C 0.448 174.404 174.600 -1.073 0.000 1.043 122 S CA -0.770 56.769 58.200 -1.103 0.000 1.245 122 S CB 0.913 63.786 63.200 -0.544 0.000 1.187 122 S HN 0.004 nan 8.310 nan 0.000 0.673 123 R N 0.007 120.213 120.500 -0.490 0.000 2.807 123 R HA 0.724 5.064 4.340 -0.000 0.000 0.276 123 R C -1.030 175.389 176.300 0.199 0.000 0.979 123 R CA -0.258 55.792 56.100 -0.083 0.000 0.928 123 R CB 1.815 32.083 30.300 -0.054 0.000 1.191 123 R HN 0.300 nan 8.270 nan 0.000 0.471 124 G N 0.667 109.613 108.800 0.243 0.000 2.746 124 G HA2 0.336 4.296 3.960 -0.000 0.000 0.297 124 G HA3 0.336 4.296 3.960 -0.000 0.000 0.297 124 G C -1.462 173.496 174.900 0.098 0.000 1.426 124 G CA -0.675 44.532 45.100 0.179 0.000 0.989 124 G HN 0.581 nan 8.290 nan 0.000 0.520 125 S N 0.943 116.672 115.700 0.047 0.000 2.541 125 S HA 0.617 5.087 4.470 -0.000 0.000 0.283 125 S C -0.194 174.411 174.600 0.009 0.000 1.196 125 S CA -0.788 57.430 58.200 0.031 0.000 1.062 125 S CB 1.720 64.933 63.200 0.022 0.000 1.009 125 S HN 0.431 nan 8.310 nan 0.000 0.502 126 L N 3.078 124.307 121.223 0.011 0.000 2.418 126 L HA 0.219 4.559 4.340 -0.000 0.000 0.274 126 L C 1.250 178.124 176.870 0.006 0.000 1.135 126 L CA -0.002 54.837 54.840 -0.002 0.000 0.870 126 L CB -0.138 41.923 42.059 0.004 0.000 1.154 126 L HN 0.819 nan 8.230 nan 0.000 0.462 127 L N 1.440 122.664 121.223 0.002 0.000 2.275 127 L HA -0.045 4.295 4.340 -0.000 0.000 0.215 127 L C 0.368 177.252 176.870 0.024 0.000 1.119 127 L CA 0.785 55.633 54.840 0.012 0.000 0.790 127 L CB -0.279 41.788 42.059 0.015 0.000 0.919 127 L HN 0.611 nan 8.230 nan 0.000 0.443 128 S N -0.647 115.071 115.700 0.030 0.000 2.524 128 S HA 0.362 4.832 4.470 -0.000 0.000 0.227 128 S C -2.331 172.298 174.600 0.048 0.000 1.304 128 S CA -0.946 57.279 58.200 0.041 0.000 1.185 128 S CB 1.505 64.736 63.200 0.051 0.000 1.104 128 S HN -0.120 nan 8.310 nan 0.000 0.475 129 P HA 0.158 nan 4.420 nan 0.000 0.264 129 P C -0.209 177.136 177.300 0.075 0.000 1.179 129 P CA 0.237 63.367 63.100 0.051 0.000 0.763 129 P CB 0.496 32.221 31.700 0.043 0.000 0.806 130 R N 3.308 123.866 120.500 0.097 0.000 2.808 130 R HA 0.484 4.824 4.340 -0.000 0.000 0.272 130 R C -2.660 173.725 176.300 0.141 0.000 0.995 130 R CA -2.297 53.895 56.100 0.153 0.000 0.917 130 R CB 1.263 31.743 30.300 0.300 0.000 1.217 130 R HN 0.232 nan 8.270 nan 0.000 0.471 131 P HA -0.002 nan 4.420 nan 0.000 0.266 131 P C 0.557 177.949 177.300 0.154 0.000 1.195 131 P CA 0.160 63.328 63.100 0.113 0.000 0.768 131 P CB 0.526 32.274 31.700 0.080 0.000 0.838 132 I N 2.746 123.391 120.570 0.124 0.000 2.315 132 I HA -0.312 3.858 4.170 -0.000 0.000 0.251 132 I C 1.715 177.933 176.117 0.170 0.000 1.125 132 I CA 2.123 63.507 61.300 0.139 0.000 1.392 132 I CB -0.161 37.906 38.000 0.112 0.000 1.065 132 I HN 0.372 nan 8.210 nan 0.000 0.424 133 S N -0.206 115.585 115.700 0.153 0.000 2.440 133 S HA -0.318 4.152 4.470 -0.000 0.000 0.240 133 S C 2.056 176.805 174.600 0.249 0.000 1.014 133 S CA 1.384 59.681 58.200 0.161 0.000 0.980 133 S CB -1.060 62.203 63.200 0.106 0.000 0.775 133 S HN 0.720 nan 8.310 nan 0.000 0.499 134 Y N 1.224 121.580 120.300 0.094 0.000 2.220 134 Y HA 0.006 4.556 4.550 -0.000 0.000 0.291 134 Y C 1.842 177.829 175.900 0.145 0.000 1.129 134 Y CA 0.480 58.647 58.100 0.112 0.000 1.161 134 Y CB 0.053 38.551 38.460 0.064 0.000 0.997 134 Y HN 0.226 nan 8.280 nan 0.000 0.522 135 L N 1.010 122.348 121.223 0.192 0.000 2.395 135 L HA -0.039 4.301 4.340 -0.000 0.000 0.218 135 L C 0.586 177.599 176.870 0.238 0.000 1.130 135 L CA 1.070 55.960 54.840 0.083 0.000 0.826 135 L CB -1.105 40.987 42.059 0.055 0.000 0.941 135 L HN 0.075 nan 8.230 nan 0.000 0.451 136 K N 0.517 121.064 120.400 0.245 0.000 2.491 136 K HA 0.177 4.497 4.320 -0.000 0.000 0.279 136 K C 1.196 177.921 176.600 0.209 0.000 1.026 136 K CA 0.814 57.236 56.287 0.225 0.000 1.070 136 K CB 0.157 32.771 32.500 0.190 0.000 0.887 136 K HN 0.333 nan 8.250 nan 0.000 0.481 137 G N 1.765 110.692 108.800 0.212 0.000 2.194 137 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.236 137 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.236 137 G C 0.747 175.763 174.900 0.193 0.000 0.987 137 G CA 0.301 45.514 45.100 0.188 0.000 0.635 137 G HN 0.553 nan 8.290 nan 0.000 0.520 138 S N 0.545 116.395 115.700 0.251 0.000 2.575 138 S HA 0.351 4.821 4.470 -0.000 0.000 0.215 138 S C 1.180 176.072 174.600 0.487 0.000 0.966 138 S CA 0.546 58.917 58.200 0.286 0.000 0.911 138 S CB 0.397 63.682 63.200 0.141 0.000 0.780 138 S HN 0.565 nan 8.310 nan 0.000 0.514 139 S N 1.371 117.306 115.700 0.391 0.000 2.544 139 S HA 0.399 4.869 4.470 -0.000 0.000 0.290 139 S C 1.398 176.132 174.600 0.223 0.000 1.276 139 S CA 0.622 58.918 58.200 0.159 0.000 1.075 139 S CB 0.565 63.771 63.200 0.009 0.000 0.849 139 S HN 0.701 nan 8.310 nan 0.000 0.494 140 G N 2.512 111.421 108.800 0.181 0.000 2.213 140 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.226 140 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.226 140 G C 0.414 175.435 174.900 0.203 0.000 0.992 140 G CA -0.255 44.967 45.100 0.203 0.000 0.632 140 G HN 1.095 nan 8.290 nan 0.000 0.511 141 G N 0.892 109.825 108.800 0.221 0.000 2.634 141 G HA2 0.572 4.532 3.960 -0.000 0.000 0.255 141 G HA3 0.572 4.532 3.960 -0.000 0.000 0.255 141 G C -1.853 173.121 174.900 0.125 0.000 1.205 141 G CA -0.109 45.082 45.100 0.151 0.000 0.884 141 G HN 0.373 nan 8.290 nan 0.000 0.549 142 P HA 0.423 nan 4.420 nan 0.000 0.285 142 P C -1.148 176.138 177.300 -0.023 0.000 1.269 142 P CA -0.646 62.468 63.100 0.022 0.000 0.844 142 P CB 1.995 33.701 31.700 0.010 0.000 1.094 143 L N 2.145 123.322 121.223 -0.078 0.000 2.377 143 L HA 0.324 4.664 4.340 -0.000 0.000 0.270 143 L C -0.348 176.450 176.870 -0.121 0.000 0.991 143 L CA -0.524 54.221 54.840 -0.157 0.000 0.851 143 L CB 1.154 42.995 42.059 -0.363 0.000 1.218 143 L HN 0.167 nan 8.230 nan 0.000 0.420 144 L N 2.365 123.565 121.223 -0.038 0.000 2.360 144 L HA 0.548 4.888 4.340 -0.000 0.000 0.271 144 L C 0.519 177.426 176.870 0.061 0.000 1.057 144 L CA -0.674 54.179 54.840 0.022 0.000 0.803 144 L CB 1.169 43.263 42.059 0.059 0.000 1.207 144 L HN 0.706 nan 8.230 nan 0.000 0.445 145 C N 0.828 120.175 119.300 0.079 0.000 2.480 145 C HA 0.471 4.931 4.460 -0.000 0.000 0.344 145 C C -1.092 174.026 174.990 0.213 0.000 1.380 145 C CA -1.210 57.861 59.018 0.088 0.000 2.386 145 C CB 0.387 28.163 27.740 0.061 0.000 2.210 145 C HN 0.735 nan 8.230 nan 0.000 0.640 146 P HA 0.013 nan 4.420 nan 0.000 0.221 146 P C 1.216 178.596 177.300 0.133 0.000 1.145 146 P CA 2.288 65.529 63.100 0.236 0.000 0.795 146 P CB -0.144 31.677 31.700 0.202 0.000 0.775 147 A N -0.909 122.005 122.820 0.156 0.000 2.238 147 A HA 0.425 4.745 4.320 -0.000 0.000 0.208 147 A C 1.585 179.313 177.584 0.240 0.000 1.177 147 A CA 0.668 52.829 52.037 0.206 0.000 0.804 147 A CB -1.231 17.903 19.000 0.224 0.000 0.823 147 A HN 0.232 nan 8.150 nan 0.000 0.482 148 G N -0.733 108.147 108.800 0.134 0.000 2.160 148 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.244 148 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.244 148 G C -0.072 174.739 174.900 -0.148 0.000 1.022 148 G CA 0.291 45.386 45.100 -0.009 0.000 0.741 148 G HN 0.723 nan 8.290 nan 0.000 0.508 149 H N -0.155 118.923 119.070 0.014 0.000 2.499 149 H HA 0.604 5.160 4.556 -0.000 0.000 0.340 149 H C 0.739 176.062 175.328 -0.010 0.000 1.148 149 H CA -0.133 55.918 56.048 0.004 0.000 1.215 149 H CB 1.791 31.555 29.762 0.003 0.000 1.529 149 H HN 0.496 nan 8.280 nan 0.000 0.510 150 A N 2.404 125.263 122.820 0.065 0.000 2.524 150 A HA 0.158 4.478 4.320 -0.000 0.000 0.250 150 A C 0.881 178.464 177.584 -0.002 0.000 1.078 150 A CA -0.136 51.909 52.037 0.013 0.000 0.761 150 A CB 0.038 19.041 19.000 0.005 0.000 1.012 150 A HN 0.545 nan 8.150 nan 0.000 0.500 151 V N 2.517 122.396 119.914 -0.057 0.000 3.151 151 V HA 0.447 4.567 4.120 -0.000 0.000 0.241 151 V C 1.231 177.266 176.094 -0.098 0.000 1.173 151 V CA 1.304 63.550 62.300 -0.090 0.000 1.154 151 V CB 0.097 31.817 31.823 -0.172 0.000 0.898 151 V HN 1.280 nan 8.190 nan 0.000 0.473 152 G N -0.451 108.264 108.800 -0.142 0.000 2.506 152 G HA2 0.534 4.494 3.960 -0.000 0.000 0.292 152 G HA3 0.534 4.494 3.960 -0.000 0.000 0.292 152 G C -2.514 172.378 174.900 -0.013 0.000 1.425 152 G CA -0.543 44.537 45.100 -0.032 0.000 0.788 152 G HN -0.083 nan 8.290 nan 0.000 0.490 153 L N 0.701 121.982 121.223 0.096 0.000 2.313 153 L HA 0.555 4.895 4.340 -0.000 0.000 0.283 153 L C -0.130 176.881 176.870 0.234 0.000 1.013 153 L CA -0.970 53.946 54.840 0.127 0.000 0.816 153 L CB 1.289 43.401 42.059 0.089 0.000 1.236 153 L HN 0.538 nan 8.230 nan 0.000 0.419 154 F N 3.757 123.758 119.950 0.086 0.000 2.602 154 F HA 0.076 4.603 4.527 -0.000 0.000 0.385 154 F C 1.297 177.177 175.800 0.133 0.000 1.063 154 F CA 0.601 58.670 58.000 0.116 0.000 1.233 154 F CB 0.344 39.385 39.000 0.068 0.000 1.067 154 F HN 0.683 nan 8.300 nan 0.000 0.564 155 R N 4.026 124.339 120.500 -0.313 0.000 2.167 155 R HA 0.618 4.958 4.340 -0.000 0.000 0.195 155 R C -0.669 175.364 176.300 -0.445 0.000 1.027 155 R CA 0.684 56.623 56.100 -0.267 0.000 1.114 155 R CB 0.299 30.575 30.300 -0.039 0.000 1.075 155 R HN 0.686 nan 8.270 nan 0.000 0.538 156 A N 0.225 122.733 122.820 -0.520 0.000 2.606 156 A HA 0.749 5.069 4.320 -0.000 0.000 0.293 156 A C -1.654 175.903 177.584 -0.046 0.000 1.082 156 A CA -0.472 51.364 52.037 -0.336 0.000 0.685 156 A CB 1.475 20.377 19.000 -0.163 0.000 1.284 156 A HN 0.341 nan 8.150 nan 0.000 0.408 157 A N -0.144 122.746 122.820 0.118 0.000 2.311 157 A HA 0.686 5.006 4.320 -0.000 0.000 0.334 157 A C -0.619 177.042 177.584 0.129 0.000 1.139 157 A CA -0.447 51.752 52.037 0.269 0.000 0.830 157 A CB 1.073 20.265 19.000 0.319 0.000 1.234 157 A HN 1.440 nan 8.150 nan 0.000 0.483 158 V N 1.527 121.513 119.914 0.120 0.000 2.217 158 V HA 0.145 4.265 4.120 -0.000 0.000 0.264 158 V C -0.196 175.936 176.094 0.064 0.000 1.107 158 V CA -0.590 61.751 62.300 0.070 0.000 0.913 158 V CB -0.522 31.336 31.823 0.059 0.000 1.153 158 V HN 0.863 nan 8.190 nan 0.000 0.469 159 C N 3.091 122.427 119.300 0.059 0.000 2.539 159 C HA 0.574 5.034 4.460 -0.000 0.000 0.392 159 C C 1.030 176.042 174.990 0.038 0.000 1.269 159 C CA 0.009 59.059 59.018 0.054 0.000 2.250 159 C CB 0.565 28.339 27.740 0.058 0.000 2.584 159 C HN 0.783 nan 8.230 nan 0.000 0.589 160 T N 3.352 117.928 114.554 0.037 0.000 2.963 160 T HA 0.370 4.720 4.350 -0.000 0.000 0.328 160 T C 0.027 174.744 174.700 0.029 0.000 1.048 160 T CA -0.495 61.622 62.100 0.029 0.000 1.033 160 T CB 0.436 69.320 68.868 0.027 0.000 1.010 160 T HN 0.760 nan 8.240 nan 0.000 0.469 161 R N 1.841 122.356 120.500 0.025 0.000 3.416 161 R HA -0.241 4.099 4.340 -0.000 0.000 0.263 161 R C 1.252 177.570 176.300 0.029 0.000 1.053 161 R CA 0.886 57.000 56.100 0.024 0.000 0.705 161 R CB -1.866 28.446 30.300 0.020 0.000 1.124 161 R HN 1.241 nan 8.270 nan 0.000 0.444 162 G N -1.930 106.891 108.800 0.036 0.000 2.195 162 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.246 162 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.246 162 G C 0.097 175.029 174.900 0.054 0.000 0.984 162 G CA 0.000 45.126 45.100 0.044 0.000 0.633 162 G HN 0.278 nan 8.290 nan 0.000 0.525 163 V N 1.404 121.348 119.914 0.050 0.000 2.398 163 V HA 0.766 4.886 4.120 -0.000 0.000 0.286 163 V C 0.692 176.823 176.094 0.062 0.000 1.026 163 V CA -0.287 62.047 62.300 0.057 0.000 0.868 163 V CB 1.590 33.441 31.823 0.047 0.000 0.982 163 V HN 1.109 nan 8.190 nan 0.000 0.443 164 A N 4.644 127.508 122.820 0.074 0.000 2.347 164 A HA 0.420 4.740 4.320 -0.000 0.000 0.287 164 A C 0.919 178.538 177.584 0.058 0.000 1.199 164 A CA -0.229 51.853 52.037 0.075 0.000 0.851 164 A CB 0.106 19.157 19.000 0.085 0.000 1.118 164 A HN 0.923 nan 8.150 nan 0.000 0.525 165 K N 1.435 121.867 120.400 0.054 0.000 2.334 165 K HA 0.375 4.695 4.320 -0.000 0.000 0.195 165 K C 0.603 177.229 176.600 0.044 0.000 1.045 165 K CA 1.048 57.361 56.287 0.043 0.000 1.004 165 K CB 0.465 32.987 32.500 0.036 0.000 0.837 165 K HN 0.778 nan 8.250 nan 0.000 0.510 166 A N 0.770 123.625 122.820 0.059 0.000 2.568 166 A HA 0.647 4.967 4.320 -0.000 0.000 0.291 166 A C -1.401 176.255 177.584 0.119 0.000 1.159 166 A CA -0.677 51.403 52.037 0.072 0.000 0.679 166 A CB 1.438 20.476 19.000 0.062 0.000 1.285 166 A HN -0.055 nan 8.150 nan 0.000 0.428 167 V N -1.978 118.034 119.914 0.164 0.000 3.049 167 V HA 0.804 4.924 4.120 -0.000 0.000 0.309 167 V C -1.787 174.472 176.094 0.274 0.000 1.148 167 V CA -0.864 61.608 62.300 0.286 0.000 0.990 167 V CB 1.943 33.981 31.823 0.359 0.000 1.039 167 V HN 0.694 nan 8.190 nan 0.000 0.430 168 D N 3.028 123.573 120.400 0.241 0.000 2.217 168 D HA 0.778 5.418 4.640 -0.000 0.000 0.243 168 D C -0.634 175.775 176.300 0.181 0.000 1.054 168 D CA 0.221 54.268 54.000 0.078 0.000 0.838 168 D CB 1.648 42.436 40.800 -0.020 0.000 1.162 168 D HN 0.707 nan 8.370 nan 0.000 0.472 169 F N -0.329 119.652 119.950 0.052 0.000 2.640 169 F HA 0.658 5.185 4.527 -0.000 0.000 0.324 169 F C -0.869 174.928 175.800 -0.004 0.000 1.077 169 F CA -1.353 56.675 58.000 0.046 0.000 0.965 169 F CB 0.902 39.950 39.000 0.080 0.000 1.351 169 F HN 0.072 nan 8.300 nan 0.000 0.487 170 I N 3.862 124.569 120.570 0.227 0.000 2.307 170 I HA 0.291 4.461 4.170 -0.000 0.000 0.287 170 I C -2.267 173.952 176.117 0.170 0.000 1.054 170 I CA -2.129 59.215 61.300 0.073 0.000 1.218 170 I CB 1.137 39.140 38.000 0.006 0.000 1.398 170 I HN 0.314 nan 8.210 nan 0.000 0.475 171 P HA 0.003 nan 4.420 nan 0.000 0.269 171 P C 1.200 178.500 177.300 -0.000 0.000 1.209 171 P CA -0.070 63.146 63.100 0.194 0.000 0.776 171 P CB 1.549 33.333 31.700 0.139 0.000 0.876 172 V N 2.505 122.399 119.914 -0.034 0.000 2.428 172 V HA -0.286 3.834 4.120 -0.000 0.000 0.255 172 V C 2.326 178.327 176.094 -0.155 0.000 1.080 172 V CA 2.219 64.438 62.300 -0.135 0.000 1.083 172 V CB -1.329 30.440 31.823 -0.091 0.000 0.665 172 V HN 0.544 nan 8.190 nan 0.000 0.461 173 E N 0.512 120.657 120.200 -0.091 0.000 2.097 173 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 173 E C 1.955 178.481 176.600 -0.124 0.000 1.000 173 E CA 1.556 57.903 56.400 -0.089 0.000 0.804 173 E CB -0.509 29.159 29.700 -0.054 0.000 0.740 173 E HN 0.648 nan 8.360 nan 0.000 0.454 174 N N -0.216 118.400 118.700 -0.140 0.000 2.381 174 N HA -0.098 4.642 4.740 -0.000 0.000 0.182 174 N C 1.287 176.651 175.510 -0.242 0.000 1.025 174 N CA 0.545 53.501 53.050 -0.157 0.000 0.888 174 N CB -0.115 38.291 38.487 -0.135 0.000 0.965 174 N HN 0.085 nan 8.380 nan 0.000 0.438 175 L N 0.900 121.895 121.223 -0.381 0.000 2.005 175 L HA -0.078 4.262 4.340 -0.000 0.000 0.207 175 L C 2.355 179.009 176.870 -0.359 0.000 1.072 175 L CA 1.454 55.896 54.840 -0.664 0.000 0.744 175 L CB -1.029 40.445 42.059 -0.975 0.000 0.895 175 L HN 0.055 nan 8.230 nan 0.000 0.433 176 E N -0.681 119.380 120.200 -0.231 0.000 2.085 176 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 176 E C 2.060 178.598 176.600 -0.104 0.000 0.994 176 E CA 2.024 58.349 56.400 -0.126 0.000 0.801 176 E CB -0.260 29.388 29.700 -0.086 0.000 0.743 176 E HN 0.433 nan 8.360 nan 0.000 0.453 177 T N -0.629 113.863 114.554 -0.105 0.000 2.708 177 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 177 T C 1.848 176.512 174.700 -0.060 0.000 1.037 177 T CA 1.783 63.840 62.100 -0.071 0.000 1.146 177 T CB -0.661 68.165 68.868 -0.070 0.000 0.865 177 T HN 0.219 nan 8.240 nan 0.000 0.435 178 T N 1.979 116.486 114.554 -0.079 0.000 2.833 178 T HA 0.039 4.389 4.350 -0.000 0.000 0.269 178 T C 1.960 176.636 174.700 -0.040 0.000 1.054 178 T CA 0.977 63.065 62.100 -0.018 0.000 1.135 178 T CB -0.297 68.589 68.868 0.030 0.000 0.869 178 T HN 0.325 nan 8.240 nan 0.000 0.466 179 M N 0.167 119.661 119.600 -0.176 0.000 2.288 179 M HA 0.077 4.557 4.480 -0.000 0.000 0.266 179 M C 2.139 178.425 176.300 -0.023 0.000 1.072 179 M CA 1.192 56.292 55.300 -0.332 0.000 1.132 179 M CB -0.079 32.308 32.600 -0.355 0.000 1.386 179 M HN 0.003 nan 8.290 nan 0.000 0.432 180 R N 0.161 120.652 120.500 -0.015 0.000 2.313 180 R HA 0.052 4.392 4.340 -0.000 0.000 0.199 180 R C 0.627 176.949 176.300 0.036 0.000 0.958 180 R CA 0.217 56.330 56.100 0.020 0.000 1.047 180 R CB -0.073 30.227 30.300 0.001 0.000 0.955 180 R HN 0.344 nan 8.270 nan 0.000 0.481 181 S N 0.000 115.730 115.700 0.050 0.000 2.498 181 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 181 S CA 0.000 58.233 58.200 0.054 0.000 1.107 181 S CB 0.000 63.219 63.200 0.032 0.000 0.593 181 S HN 0.000 nan 8.310 nan 0.000 0.517