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 3kf2_1_B 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 0.000 177.558 177.584 -0.043 0.000 1.274 1 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 1 A CB 0.000 18.991 19.000 -0.014 0.000 0.831 2 P HA 0.702 nan 4.420 nan 0.000 0.279 2 P C -0.715 176.525 177.300 -0.100 0.000 1.252 2 P CA -0.449 62.594 63.100 -0.096 0.000 0.811 2 P CB 0.427 32.078 31.700 -0.082 0.000 1.035 3 I N 1.342 121.818 120.570 -0.157 0.000 2.452 3 I HA 0.197 4.361 4.170 -0.009 0.000 0.287 3 I C 0.852 176.920 176.117 -0.081 0.000 1.079 3 I CA 0.304 61.529 61.300 -0.125 0.000 1.387 3 I CB 0.315 38.214 38.000 -0.167 0.000 1.404 3 I HN 0.456 nan 8.210 nan 0.000 0.522 4 T N 3.011 117.541 114.554 -0.041 0.000 2.906 4 T HA 0.909 5.253 4.350 -0.009 0.000 0.295 4 T C -0.699 174.003 174.700 0.003 0.000 1.061 4 T CA -0.922 61.174 62.100 -0.007 0.000 1.000 4 T CB 2.184 71.062 68.868 0.016 0.000 1.103 4 T HN 0.678 nan 8.240 nan 0.000 0.486 5 A N 1.668 124.503 122.820 0.025 0.000 2.515 5 A HA 0.816 5.131 4.320 -0.009 0.000 0.298 5 A C -1.496 176.136 177.584 0.080 0.000 1.059 5 A CA -1.159 50.873 52.037 -0.009 0.000 0.698 5 A CB 1.203 20.178 19.000 -0.041 0.000 1.289 5 A HN 1.301 nan 8.150 nan 0.000 0.404 6 Y N -0.565 119.730 120.300 -0.008 0.000 2.499 6 Y HA 0.858 5.402 4.550 -0.009 0.000 0.347 6 Y C -0.098 175.798 175.900 -0.006 0.000 0.987 6 Y CA -1.088 57.009 58.100 -0.004 0.000 1.044 6 Y CB 1.491 39.949 38.460 -0.005 0.000 1.245 6 Y HN 0.968 nan 8.280 nan 0.000 0.461 7 A N 2.989 125.904 122.820 0.160 0.000 2.312 7 A HA 0.703 5.018 4.320 -0.009 0.000 0.326 7 A C -0.942 176.735 177.584 0.154 0.000 1.172 7 A CA -0.835 51.250 52.037 0.081 0.000 0.821 7 A CB 1.035 20.067 19.000 0.053 0.000 1.166 7 A HN 0.859 nan 8.150 nan 0.000 0.493 8 Q N 0.814 120.675 119.800 0.101 0.000 2.323 8 Q HA 0.347 4.681 4.340 -0.009 0.000 0.271 8 Q C -0.953 175.070 176.000 0.037 0.000 1.048 8 Q CA -0.486 55.372 55.803 0.092 0.000 0.792 8 Q CB 2.561 31.373 28.738 0.124 0.000 1.280 8 Q HN 0.835 nan 8.270 nan 0.000 0.441 9 Q N 0.964 120.781 119.800 0.028 0.000 2.286 9 Q HA 0.188 4.523 4.340 -0.009 0.000 0.257 9 Q C 0.137 176.138 176.000 0.002 0.000 0.941 9 Q CA 0.237 56.045 55.803 0.008 0.000 0.912 9 Q CB 0.802 29.546 28.738 0.010 0.000 1.192 9 Q HN 0.837 nan 8.270 nan 0.000 0.410 10 T N 0.927 115.473 114.554 -0.012 0.000 3.040 10 T HA 0.317 4.661 4.350 -0.009 0.000 0.266 10 T C 0.205 174.892 174.700 -0.022 0.000 1.005 10 T CA -0.419 61.672 62.100 -0.016 0.000 0.906 10 T CB 0.357 69.210 68.868 -0.024 0.000 1.082 10 T HN 0.582 nan 8.240 nan 0.000 0.531 11 R N -0.267 120.219 120.500 -0.023 0.000 2.633 11 R HA 0.538 4.873 4.340 -0.009 0.000 0.255 11 R C -0.498 175.789 176.300 -0.021 0.000 1.106 11 R CA -0.520 55.564 56.100 -0.026 0.000 0.959 11 R CB 1.135 31.412 30.300 -0.039 0.000 1.259 11 R HN 0.240 nan 8.270 nan 0.000 0.453 12 G N 1.788 110.578 108.800 -0.017 0.000 2.535 12 G HA2 0.261 4.215 3.960 -0.009 0.000 0.303 12 G HA3 0.261 4.215 3.960 -0.009 0.000 0.303 12 G C 0.496 175.388 174.900 -0.013 0.000 1.237 12 G CA -0.719 44.375 45.100 -0.011 0.000 0.986 12 G HN 0.564 nan 8.290 nan 0.000 0.494 13 L N -0.556 120.663 121.223 -0.007 0.000 2.013 13 L HA -0.096 4.239 4.340 -0.009 0.000 0.212 13 L C 2.629 179.494 176.870 -0.007 0.000 1.073 13 L CA 1.415 56.252 54.840 -0.005 0.000 0.753 13 L CB -0.296 41.764 42.059 0.001 0.000 0.890 13 L HN 0.451 nan 8.230 nan 0.000 0.432 14 L N -0.449 120.770 121.223 -0.007 0.000 2.056 14 L HA -0.037 4.298 4.340 -0.009 0.000 0.207 14 L C 2.329 179.191 176.870 -0.013 0.000 1.078 14 L CA 2.075 56.910 54.840 -0.008 0.000 0.749 14 L CB -1.443 40.612 42.059 -0.006 0.000 0.901 14 L HN 0.304 nan 8.230 nan 0.000 0.433 15 G N -1.705 107.085 108.800 -0.016 0.000 2.443 15 G HA2 -0.297 3.658 3.960 -0.009 0.000 0.219 15 G HA3 -0.297 3.658 3.960 -0.009 0.000 0.219 15 G C 1.834 176.718 174.900 -0.028 0.000 1.131 15 G CA 0.881 45.968 45.100 -0.021 0.000 0.775 15 G HN 0.565 nan 8.290 nan 0.000 0.547 16 C N 0.315 119.598 119.300 -0.028 0.000 2.476 16 C HA 0.110 4.564 4.460 -0.009 0.000 0.278 16 C C 2.843 177.815 174.990 -0.030 0.000 1.274 16 C CA 0.789 59.785 59.018 -0.035 0.000 1.713 16 C CB -1.063 26.656 27.740 -0.035 0.000 2.039 16 C HN 0.445 nan 8.230 nan 0.000 0.484 17 I N 1.121 121.680 120.570 -0.019 0.000 2.151 17 I HA -0.227 3.937 4.170 -0.009 0.000 0.243 17 I C 2.432 178.539 176.117 -0.016 0.000 1.080 17 I CA 2.130 63.422 61.300 -0.013 0.000 1.339 17 I CB -0.473 37.523 38.000 -0.006 0.000 1.039 17 I HN 0.339 nan 8.210 nan 0.000 0.409 18 I N 0.246 120.806 120.570 -0.018 0.000 2.127 18 I HA -0.305 3.860 4.170 -0.009 0.000 0.241 18 I C 2.541 178.643 176.117 -0.025 0.000 1.075 18 I CA 1.814 63.103 61.300 -0.019 0.000 1.334 18 I CB -0.665 37.325 38.000 -0.018 0.000 1.040 18 I HN 0.230 nan 8.210 nan 0.000 0.405 19 T N -0.600 113.934 114.554 -0.033 0.000 2.833 19 T HA -0.193 4.152 4.350 -0.009 0.000 0.269 19 T C 2.099 176.771 174.700 -0.046 0.000 1.054 19 T CA 1.632 63.706 62.100 -0.043 0.000 1.135 19 T CB -0.261 68.574 68.868 -0.055 0.000 0.869 19 T HN 0.311 nan 8.240 nan 0.000 0.466 20 S N 0.623 116.299 115.700 -0.040 0.000 2.359 20 S HA -0.089 4.376 4.470 -0.009 0.000 0.224 20 S C 1.853 176.437 174.600 -0.026 0.000 1.035 20 S CA 0.927 59.106 58.200 -0.035 0.000 1.018 20 S CB -0.319 62.868 63.200 -0.023 0.000 0.876 20 S HN 0.206 nan 8.310 nan 0.000 0.448 21 L N 1.448 122.659 121.223 -0.019 0.000 2.072 21 L HA 0.028 4.363 4.340 -0.009 0.000 0.205 21 L C 2.920 179.780 176.870 -0.017 0.000 1.079 21 L CA 2.125 56.957 54.840 -0.014 0.000 0.752 21 L CB -1.652 40.401 42.059 -0.010 0.000 0.906 21 L HN 0.573 nan 8.230 nan 0.000 0.436 22 T N -3.958 110.583 114.554 -0.022 0.000 3.023 22 T HA 0.111 4.455 4.350 -0.009 0.000 0.266 22 T C 1.634 176.316 174.700 -0.029 0.000 1.093 22 T CA 0.624 62.710 62.100 -0.023 0.000 1.129 22 T CB -0.415 68.439 68.868 -0.025 0.000 0.899 22 T HN 0.396 nan 8.240 nan 0.000 0.491 23 G N 1.558 110.335 108.800 -0.038 0.000 2.187 23 G HA2 -0.326 3.629 3.960 -0.009 0.000 0.261 23 G HA3 -0.326 3.629 3.960 -0.009 0.000 0.261 23 G C 0.107 174.971 174.900 -0.060 0.000 1.000 23 G CA 0.382 45.450 45.100 -0.053 0.000 0.718 23 G HN 0.856 nan 8.290 nan 0.000 0.519 24 R N 0.325 120.793 120.500 -0.053 0.000 2.360 24 R HA 0.510 4.844 4.340 -0.009 0.000 0.318 24 R C -1.665 174.601 176.300 -0.055 0.000 0.950 24 R CA -0.695 55.374 56.100 -0.051 0.000 0.837 24 R CB 0.888 31.166 30.300 -0.038 0.000 1.165 24 R HN 0.096 nan 8.270 nan 0.000 0.458 25 D N 3.409 123.770 120.400 -0.065 0.000 2.469 25 D HA 0.181 4.816 4.640 -0.009 0.000 0.251 25 D C -0.082 176.183 176.300 -0.058 0.000 1.173 25 D CA -0.500 53.459 54.000 -0.067 0.000 0.882 25 D CB 1.431 42.177 40.800 -0.090 0.000 1.129 25 D HN 0.315 nan 8.370 nan 0.000 0.549 26 K N 2.144 122.516 120.400 -0.047 0.000 2.426 26 K HA 0.135 4.449 4.320 -0.009 0.000 0.193 26 K C 0.179 176.757 176.600 -0.038 0.000 1.028 26 K CA -0.064 56.200 56.287 -0.039 0.000 1.047 26 K CB -0.229 32.253 32.500 -0.031 0.000 0.821 26 K HN 0.524 nan 8.250 nan 0.000 0.513 27 N N 1.886 120.561 118.700 -0.042 0.000 2.441 27 N HA -0.056 4.679 4.740 -0.009 0.000 0.251 27 N C 0.120 175.608 175.510 -0.037 0.000 1.242 27 N CA 0.069 53.096 53.050 -0.038 0.000 0.898 27 N CB 0.517 38.978 38.487 -0.043 0.000 1.100 27 N HN 0.082 nan 8.380 nan 0.000 0.443 28 Q N 1.522 121.305 119.800 -0.028 0.000 2.352 28 Q HA 0.172 4.507 4.340 -0.009 0.000 0.260 28 Q C -1.134 174.849 176.000 -0.029 0.000 0.976 28 Q CA -0.247 55.541 55.803 -0.025 0.000 0.881 28 Q CB 0.793 29.521 28.738 -0.015 0.000 1.235 28 Q HN 0.287 nan 8.270 nan 0.000 0.419 29 V N 4.175 124.071 119.914 -0.031 0.000 2.435 29 V HA 0.406 4.520 4.120 -0.009 0.000 0.290 29 V C -0.470 175.609 176.094 -0.024 0.000 1.030 29 V CA -0.400 61.880 62.300 -0.035 0.000 0.881 29 V CB 1.661 33.456 31.823 -0.046 0.000 0.983 29 V HN 0.857 nan 8.190 nan 0.000 0.445 30 E N 1.843 122.028 120.200 -0.024 0.000 2.393 30 E HA 0.743 5.088 4.350 -0.009 0.000 0.273 30 E C -0.030 176.546 176.600 -0.040 0.000 0.918 30 E CA -0.156 56.232 56.400 -0.020 0.000 0.773 30 E CB 2.401 32.100 29.700 -0.001 0.000 1.275 30 E HN 1.100 nan 8.360 nan 0.000 0.451 31 G N 1.029 109.801 108.800 -0.046 0.000 2.712 31 G HA2 -0.205 3.749 3.960 -0.009 0.000 0.683 31 G HA3 -0.205 3.749 3.960 -0.009 0.000 0.683 31 G C -0.114 174.754 174.900 -0.053 0.000 1.320 31 G CA -0.215 44.839 45.100 -0.077 0.000 0.847 31 G HN 0.536 nan 8.290 nan 0.000 0.553 32 E N -1.481 118.682 120.200 -0.061 0.000 2.307 32 E HA 0.348 4.692 4.350 -0.009 0.000 0.195 32 E C 0.962 177.557 176.600 -0.008 0.000 0.975 32 E CA 0.834 57.217 56.400 -0.028 0.000 0.878 32 E CB 0.772 30.450 29.700 -0.036 0.000 0.845 32 E HN 0.560 nan 8.360 nan 0.000 0.488 33 V N 2.250 122.144 119.914 -0.033 0.000 2.448 33 V HA 0.299 4.413 4.120 -0.009 0.000 0.295 33 V C -0.565 175.506 176.094 -0.037 0.000 1.025 33 V CA -0.971 61.320 62.300 -0.015 0.000 0.859 33 V CB 1.694 33.502 31.823 -0.025 0.000 0.988 33 V HN 0.013 nan 8.190 nan 0.000 0.431 34 Q N 3.963 123.748 119.800 -0.025 0.000 2.256 34 Q HA 0.584 4.918 4.340 -0.009 0.000 0.257 34 Q C -0.555 175.393 176.000 -0.087 0.000 0.936 34 Q CA -0.445 55.321 55.803 -0.062 0.000 0.903 34 Q CB 2.585 31.281 28.738 -0.070 0.000 1.263 34 Q HN 0.661 nan 8.270 nan 0.000 0.440 35 I N 1.702 122.209 120.570 -0.106 0.000 2.371 35 I HA 0.308 4.473 4.170 -0.009 0.000 0.290 35 I C -0.024 175.973 176.117 -0.201 0.000 1.028 35 I CA -0.621 60.599 61.300 -0.134 0.000 1.345 35 I CB 0.949 38.889 38.000 -0.099 0.000 1.407 35 I HN 0.095 nan 8.210 nan 0.000 0.501 36 V N 5.212 124.931 119.914 -0.325 0.000 2.876 36 V HA 0.547 4.662 4.120 -0.009 0.000 0.312 36 V C -0.492 175.257 176.094 -0.575 0.000 1.085 36 V CA -0.222 61.793 62.300 -0.476 0.000 0.945 36 V CB 2.539 34.019 31.823 -0.571 0.000 1.017 36 V HN 0.790 nan 8.190 nan 0.000 0.428 37 S N 1.567 117.038 115.700 -0.382 0.000 2.546 37 S HA 0.820 5.284 4.470 -0.009 0.000 0.274 37 S C -0.386 174.178 174.600 -0.060 0.000 1.121 37 S CA -0.066 58.021 58.200 -0.188 0.000 0.887 37 S CB 2.060 65.200 63.200 -0.100 0.000 1.094 37 S HN 1.087 nan 8.310 nan 0.000 0.474 38 T N -0.014 114.587 114.554 0.078 0.000 2.804 38 T HA 0.774 5.118 4.350 -0.009 0.000 0.272 38 T C 1.397 176.135 174.700 0.064 0.000 0.986 38 T CA -0.079 62.078 62.100 0.094 0.000 0.999 38 T CB 0.614 69.585 68.868 0.172 0.000 1.307 38 T HN 0.621 nan 8.240 nan 0.000 0.586 39 A N 0.636 123.487 122.820 0.053 0.000 1.902 39 A HA 0.010 4.325 4.320 -0.009 0.000 0.217 39 A C 2.413 180.027 177.584 0.050 0.000 1.181 39 A CA 2.396 54.456 52.037 0.040 0.000 0.623 39 A CB -1.750 17.268 19.000 0.030 0.000 0.818 39 A HN 1.049 nan 8.150 nan 0.000 0.443 40 T N -2.206 112.386 114.554 0.064 0.000 3.035 40 T HA 0.206 4.551 4.350 -0.009 0.000 0.259 40 T C 0.646 175.399 174.700 0.088 0.000 1.078 40 T CA 0.666 62.804 62.100 0.063 0.000 1.132 40 T CB -0.210 68.689 68.868 0.050 0.000 0.900 40 T HN 0.780 nan 8.240 nan 0.000 0.480 41 Q N -0.262 119.620 119.800 0.136 0.000 2.522 41 Q HA 0.582 4.916 4.340 -0.009 0.000 0.285 41 Q C -1.586 174.591 176.000 0.295 0.000 0.982 41 Q CA -1.069 54.850 55.803 0.193 0.000 0.805 41 Q CB 1.761 30.606 28.738 0.178 0.000 1.457 41 Q HN 0.027 nan 8.270 nan 0.000 0.394 42 T N 1.019 115.739 114.554 0.276 0.000 2.841 42 T HA 0.817 5.161 4.350 -0.009 0.000 0.283 42 T C -1.229 173.663 174.700 0.320 0.000 1.000 42 T CA -0.300 61.908 62.100 0.179 0.000 0.977 42 T CB 0.738 69.630 68.868 0.040 0.000 0.979 42 T HN 0.554 nan 8.240 nan 0.000 0.446 43 F N 2.265 122.227 119.950 0.021 0.000 3.360 43 F HA 0.786 5.307 4.527 -0.009 0.000 0.327 43 F C -2.105 173.713 175.800 0.031 0.000 1.186 43 F CA -1.551 56.468 58.000 0.031 0.000 0.903 43 F CB 0.687 39.700 39.000 0.021 0.000 1.533 43 F HN 0.458 nan 8.300 nan 0.000 0.515 44 L N 1.078 122.414 121.223 0.188 0.000 2.323 44 L HA 0.919 5.254 4.340 -0.009 0.000 0.265 44 L C -0.758 176.209 176.870 0.162 0.000 1.012 44 L CA -1.296 53.593 54.840 0.082 0.000 0.820 44 L CB 1.899 44.024 42.059 0.110 0.000 1.334 44 L HN 0.960 nan 8.230 nan 0.000 0.427 45 A N 0.628 123.513 122.820 0.107 0.000 2.374 45 A HA 0.780 5.094 4.320 -0.009 0.000 0.305 45 A C -0.752 176.930 177.584 0.162 0.000 1.053 45 A CA -0.415 51.740 52.037 0.198 0.000 0.726 45 A CB 1.658 20.787 19.000 0.216 0.000 1.229 45 A HN 0.591 nan 8.150 nan 0.000 0.431 46 T N 1.480 116.165 114.554 0.220 0.000 2.797 46 T HA 0.393 4.738 4.350 -0.009 0.000 0.279 46 T C -0.375 174.469 174.700 0.239 0.000 0.991 46 T CA -0.185 62.026 62.100 0.185 0.000 0.979 46 T CB 0.681 69.653 68.868 0.172 0.000 0.943 46 T HN 0.680 nan 8.240 nan 0.000 0.444 47 C N 4.677 124.075 119.300 0.164 0.000 2.394 47 C HA 0.568 5.023 4.460 -0.009 0.000 0.362 47 C C 0.316 175.422 174.990 0.193 0.000 1.268 47 C CA -0.748 58.373 59.018 0.170 0.000 1.828 47 C CB -1.764 26.031 27.740 0.092 0.000 2.442 47 C HN 0.715 nan 8.230 nan 0.000 0.549 48 I N 3.937 124.687 120.570 0.299 0.000 2.533 48 I HA 0.313 4.478 4.170 -0.009 0.000 0.290 48 I C -0.235 176.040 176.117 0.265 0.000 1.056 48 I CA -0.445 61.012 61.300 0.262 0.000 1.057 48 I CB 1.488 39.652 38.000 0.274 0.000 1.240 48 I HN 0.561 nan 8.210 nan 0.000 0.423 49 N N 4.645 123.448 118.700 0.172 0.000 2.707 49 N HA -0.213 4.521 4.740 -0.009 0.000 0.253 49 N C 0.914 176.508 175.510 0.139 0.000 0.998 49 N CA 1.510 54.649 53.050 0.148 0.000 0.751 49 N CB -0.836 37.746 38.487 0.157 0.000 0.920 49 N HN 1.175 nan 8.380 nan 0.000 0.539 50 G N -3.396 105.469 108.800 0.109 0.000 2.179 50 G HA2 -0.306 3.649 3.960 -0.009 0.000 0.260 50 G HA3 -0.306 3.649 3.960 -0.009 0.000 0.260 50 G C 0.008 174.941 174.900 0.055 0.000 0.977 50 G CA 0.410 45.555 45.100 0.075 0.000 0.641 50 G HN 0.530 nan 8.290 nan 0.000 0.533 51 V N 0.338 120.286 119.914 0.057 0.000 2.555 51 V HA 0.599 4.713 4.120 -0.009 0.000 0.302 51 V C 0.577 176.585 176.094 -0.144 0.000 1.038 51 V CA -0.463 61.767 62.300 -0.116 0.000 0.887 51 V CB 1.833 33.459 31.823 -0.328 0.000 0.991 51 V HN 0.626 nan 8.190 nan 0.000 0.434 52 C N 6.146 125.374 119.300 -0.120 0.000 2.246 52 C HA 0.627 5.081 4.460 -0.009 0.000 0.329 52 C C -0.619 174.411 174.990 0.067 0.000 1.221 52 C CA -0.828 58.226 59.018 0.060 0.000 1.697 52 C CB -1.231 26.604 27.740 0.159 0.000 2.312 52 C HN 0.843 nan 8.230 nan 0.000 0.509 53 W N 4.314 125.730 121.300 0.193 0.000 2.551 53 W HA 0.644 5.301 4.660 -0.005 0.000 0.330 53 W C 0.599 177.212 176.519 0.156 0.000 1.063 53 W CA -0.154 57.267 57.345 0.128 0.000 1.222 53 W CB 1.947 31.457 29.460 0.084 0.000 1.349 53 W HN 0.713 nan 8.180 nan 0.000 0.536 54 T N 0.127 114.912 114.554 0.386 0.000 2.645 54 T HA 0.491 4.835 4.350 -0.009 0.000 0.300 54 T C -1.247 173.564 174.700 0.185 0.000 1.210 54 T CA -0.690 61.603 62.100 0.322 0.000 1.034 54 T CB 0.401 69.553 68.868 0.473 0.000 1.537 54 T HN 0.354 nan 8.240 nan 0.000 0.492 55 V N 2.085 122.038 119.914 0.065 0.000 2.546 55 V HA 0.450 4.565 4.120 -0.009 0.000 0.284 55 V C 1.091 177.080 176.094 -0.175 0.000 1.050 55 V CA -0.437 61.788 62.300 -0.126 0.000 0.981 55 V CB 0.523 32.069 31.823 -0.460 0.000 0.990 55 V HN 0.918 nan 8.190 nan 0.000 0.474 56 Y N 4.266 124.474 120.300 -0.154 0.000 2.224 56 Y HA -0.236 4.309 4.550 -0.009 0.000 0.289 56 Y C 2.543 178.354 175.900 -0.147 0.000 1.146 56 Y CA 2.454 60.486 58.100 -0.114 0.000 1.182 56 Y CB -0.246 38.187 38.460 -0.045 0.000 0.983 56 Y HN 0.924 nan 8.280 nan 0.000 0.524 57 H N -2.446 116.583 119.070 -0.069 0.000 2.560 57 H HA 0.044 4.595 4.556 -0.008 0.000 0.283 57 H C 1.803 176.912 175.328 -0.364 0.000 1.028 57 H CA 1.029 56.976 56.048 -0.167 0.000 1.221 57 H CB -0.325 29.379 29.762 -0.097 0.000 1.363 57 H HN 0.474 nan 8.280 nan 0.000 0.594 58 G N 0.207 108.533 108.800 -0.791 0.000 2.742 58 G HA2 0.187 4.142 3.960 -0.009 0.000 0.204 58 G HA3 0.187 4.142 3.960 -0.009 0.000 0.204 58 G C 1.731 176.251 174.900 -0.633 0.000 1.126 58 G CA 0.410 44.764 45.100 -1.243 0.000 0.829 58 G HN 0.505 nan 8.290 nan 0.000 0.574 59 A N 0.007 122.640 122.820 -0.311 0.000 2.147 59 A HA 0.499 4.814 4.320 -0.009 0.000 0.211 59 A C 2.081 179.593 177.584 -0.119 0.000 1.160 59 A CA 1.448 53.547 52.037 0.102 0.000 0.781 59 A CB -0.704 18.485 19.000 0.315 0.000 0.842 59 A HN 1.533 nan 8.150 nan 0.000 0.475 60 G N -0.649 107.852 108.800 -0.498 0.000 2.685 60 G HA2 -0.401 3.554 3.960 -0.009 0.000 0.329 60 G HA3 -0.401 3.554 3.960 -0.009 0.000 0.329 60 G C 0.973 175.627 174.900 -0.410 0.000 1.271 60 G CA 1.167 45.793 45.100 -0.789 0.000 1.003 60 G HN 0.651 nan 8.290 nan 0.000 0.549 61 T N 1.692 116.165 114.554 -0.135 0.000 3.105 61 T HA 0.308 4.653 4.350 -0.009 0.000 0.253 61 T C 1.235 175.981 174.700 0.076 0.000 1.047 61 T CA 0.341 62.457 62.100 0.026 0.000 0.944 61 T CB -0.114 68.796 68.868 0.071 0.000 1.016 61 T HN 0.491 nan 8.240 nan 0.000 0.544 62 R N 2.334 122.901 120.500 0.112 0.000 2.694 62 R HA 0.311 4.646 4.340 -0.009 0.000 0.268 62 R C 0.947 177.448 176.300 0.335 0.000 1.061 62 R CA -0.063 56.149 56.100 0.187 0.000 1.133 62 R CB 0.356 30.767 30.300 0.186 0.000 1.020 62 R HN 0.280 nan 8.270 nan 0.000 0.475 63 T N -0.681 114.012 114.554 0.231 0.000 2.813 63 T HA 0.288 4.633 4.350 -0.009 0.000 0.297 63 T C 0.442 175.156 174.700 0.024 0.000 1.036 63 T CA -0.691 61.545 62.100 0.226 0.000 1.044 63 T CB 0.706 69.621 68.868 0.079 0.000 0.993 63 T HN 0.459 nan 8.240 nan 0.000 0.535 64 I N 0.985 121.352 120.570 -0.339 0.000 2.412 64 I HA 0.575 4.740 4.170 -0.009 0.000 0.296 64 I C 0.398 176.299 176.117 -0.360 0.000 0.987 64 I CA -1.110 59.785 61.300 -0.675 0.000 1.180 64 I CB 1.144 38.254 38.000 -1.484 0.000 1.340 64 I HN 0.990 nan 8.210 nan 0.000 0.455 65 A N 5.545 128.195 122.820 -0.283 0.000 2.477 65 A HA 0.533 4.848 4.320 -0.009 0.000 0.246 65 A C -0.042 177.429 177.584 -0.189 0.000 1.078 65 A CA 0.307 52.233 52.037 -0.184 0.000 0.770 65 A CB 0.160 19.073 19.000 -0.145 0.000 1.011 65 A HN 0.803 nan 8.150 nan 0.000 0.494 66 S N 1.460 117.079 115.700 -0.136 0.000 2.685 66 S HA 0.716 5.181 4.470 -0.009 0.000 0.282 66 S C -2.697 171.855 174.600 -0.080 0.000 1.159 66 S CA -1.047 57.084 58.200 -0.116 0.000 0.833 66 S CB 1.365 64.496 63.200 -0.115 0.000 1.151 66 S HN 0.220 nan 8.310 nan 0.000 0.485 67 P HA 0.109 nan 4.420 nan 0.000 0.225 67 P C 0.370 177.645 177.300 -0.042 0.000 1.148 67 P CA 0.976 64.046 63.100 -0.050 0.000 0.779 67 P CB -0.028 31.646 31.700 -0.042 0.000 0.780 68 K N -1.085 119.289 120.400 -0.044 0.000 2.372 68 K HA 0.391 4.706 4.320 -0.009 0.000 0.200 68 K C 0.883 177.462 176.600 -0.035 0.000 1.022 68 K CA 0.241 56.507 56.287 -0.035 0.000 1.125 68 K CB 0.426 32.907 32.500 -0.031 0.000 0.855 68 K HN 0.123 nan 8.250 nan 0.000 0.524 69 G N 2.074 110.847 108.800 -0.044 0.000 2.466 69 G HA2 -0.161 3.794 3.960 -0.009 0.000 0.316 69 G HA3 -0.161 3.794 3.960 -0.009 0.000 0.316 69 G C -3.103 171.764 174.900 -0.054 0.000 1.270 69 G CA -1.262 43.813 45.100 -0.043 0.000 0.982 69 G HN -0.115 nan 8.290 nan 0.000 0.506 70 P HA 0.513 nan 4.420 nan 0.000 0.275 70 P C -0.347 176.932 177.300 -0.035 0.000 1.227 70 P CA -0.347 62.723 63.100 -0.050 0.000 0.781 70 P CB 1.445 33.130 31.700 -0.025 0.000 0.906 71 V N 4.639 124.525 119.914 -0.047 0.000 2.495 71 V HA 0.341 4.456 4.120 -0.009 0.000 0.298 71 V C 0.528 176.698 176.094 0.126 0.000 1.031 71 V CA -0.683 61.620 62.300 0.006 0.000 0.871 71 V CB 1.550 33.354 31.823 -0.032 0.000 0.988 71 V HN 0.425 nan 8.190 nan 0.000 0.432 72 I N 3.256 123.902 120.570 0.128 0.000 2.662 72 I HA 0.209 4.373 4.170 -0.009 0.000 0.291 72 I C 0.742 176.974 176.117 0.192 0.000 1.046 72 I CA -0.168 61.223 61.300 0.152 0.000 1.361 72 I CB 0.849 38.882 38.000 0.055 0.000 1.429 72 I HN 0.638 nan 8.210 nan 0.000 0.558 73 Q N 4.328 124.181 119.800 0.087 0.000 2.361 73 Q HA 0.055 4.390 4.340 -0.009 0.000 0.276 73 Q C 0.581 176.443 176.000 -0.230 0.000 1.022 73 Q CA 0.395 56.066 55.803 -0.221 0.000 0.898 73 Q CB 0.882 29.404 28.738 -0.361 0.000 1.246 73 Q HN 0.621 nan 8.270 nan 0.000 0.410 74 M N 1.027 120.397 119.600 -0.384 0.000 2.357 74 M HA 0.026 4.501 4.480 -0.009 0.000 0.266 74 M C -0.514 175.308 176.300 -0.796 0.000 1.095 74 M CA 1.065 55.987 55.300 -0.629 0.000 1.156 74 M CB 0.539 32.575 32.600 -0.940 0.000 1.365 74 M HN 0.510 nan 8.290 nan 0.000 0.447 75 Y N -0.855 119.322 120.300 -0.204 0.000 2.512 75 Y HA 0.485 5.031 4.550 -0.006 0.000 0.348 75 Y C -0.514 175.335 175.900 -0.086 0.000 0.990 75 Y CA -1.374 56.668 58.100 -0.096 0.000 1.033 75 Y CB 1.757 40.203 38.460 -0.023 0.000 1.259 75 Y HN -0.232 nan 8.280 nan 0.000 0.461 76 T N 2.453 117.093 114.554 0.143 0.000 3.071 76 T HA 0.300 4.645 4.350 -0.009 0.000 0.311 76 T C -1.459 173.274 174.700 0.055 0.000 1.042 76 T CA -0.972 61.176 62.100 0.080 0.000 1.028 76 T CB 1.054 69.948 68.868 0.044 0.000 1.068 76 T HN 0.520 nan 8.240 nan 0.000 0.451 77 N N 2.917 121.624 118.700 0.012 0.000 2.685 77 N HA 0.178 4.913 4.740 -0.009 0.000 0.252 77 N C 0.970 176.365 175.510 -0.191 0.000 1.261 77 N CA -0.321 52.693 53.050 -0.060 0.000 0.768 77 N CB 1.010 39.495 38.487 -0.003 0.000 1.304 77 N HN 0.306 nan 8.380 nan 0.000 0.536 78 V N 1.371 121.053 119.914 -0.387 0.000 2.370 78 V HA -0.262 3.853 4.120 -0.009 0.000 0.252 78 V C 1.567 177.473 176.094 -0.314 0.000 1.068 78 V CA 1.932 63.846 62.300 -0.644 0.000 1.061 78 V CB -0.155 31.294 31.823 -0.623 0.000 0.656 78 V HN 0.548 nan 8.190 nan 0.000 0.455 79 D N -0.277 120.010 120.400 -0.189 0.000 2.097 79 D HA -0.127 4.507 4.640 -0.009 0.000 0.197 79 D C 2.265 178.511 176.300 -0.089 0.000 0.984 79 D CA 1.103 55.032 54.000 -0.118 0.000 0.826 79 D CB -0.296 40.449 40.800 -0.091 0.000 0.973 79 D HN 0.507 nan 8.370 nan 0.000 0.460 80 Q N 0.582 120.333 119.800 -0.081 0.000 2.472 80 Q HA -0.057 4.278 4.340 -0.009 0.000 0.208 80 Q C -0.078 175.901 176.000 -0.036 0.000 0.958 80 Q CA 0.402 56.166 55.803 -0.064 0.000 0.932 80 Q CB 0.039 28.735 28.738 -0.070 0.000 1.007 80 Q HN 0.173 nan 8.270 nan 0.000 0.508 81 D N -0.099 120.284 120.400 -0.029 0.000 2.746 81 D HA -0.159 4.475 4.640 -0.009 0.000 0.236 81 D C -1.282 175.073 176.300 0.092 0.000 1.129 81 D CA 0.403 54.436 54.000 0.055 0.000 0.691 81 D CB -1.153 39.700 40.800 0.087 0.000 1.077 81 D HN 0.230 nan 8.370 nan 0.000 0.432 82 L N -0.082 121.193 121.223 0.087 0.000 2.362 82 L HA 0.751 5.085 4.340 -0.009 0.000 0.271 82 L C 0.243 177.233 176.870 0.199 0.000 1.002 82 L CA -1.084 53.843 54.840 0.145 0.000 0.818 82 L CB 2.028 44.152 42.059 0.109 0.000 1.298 82 L HN 0.057 nan 8.230 nan 0.000 0.420 83 V N -0.295 119.730 119.914 0.184 0.000 3.007 83 V HA 1.032 5.146 4.120 -0.009 0.000 0.311 83 V C -0.546 175.484 176.094 -0.106 0.000 1.120 83 V CA -0.350 61.942 62.300 -0.014 0.000 0.980 83 V CB 1.904 33.556 31.823 -0.286 0.000 1.033 83 V HN 0.773 nan 8.190 nan 0.000 0.429 84 G N 2.143 110.691 108.800 -0.419 0.000 2.667 84 G HA2 0.674 4.629 3.960 -0.009 0.000 0.298 84 G HA3 0.674 4.629 3.960 -0.009 0.000 0.298 84 G C -1.647 172.873 174.900 -0.634 0.000 1.377 84 G CA -0.612 44.068 45.100 -0.699 0.000 0.964 84 G HN 0.756 nan 8.290 nan 0.000 0.493 85 W N 0.096 121.232 121.300 -0.273 0.000 2.820 85 W HA 0.442 5.098 4.660 -0.007 0.000 0.350 85 W C -2.328 174.062 176.519 -0.214 0.000 1.116 85 W CA -2.007 55.216 57.345 -0.204 0.000 1.146 85 W CB 1.873 31.259 29.460 -0.123 0.000 1.433 85 W HN 0.270 nan 8.180 nan 0.000 0.561 86 P HA 0.068 nan 4.420 nan 0.000 0.268 86 P C -0.245 177.074 177.300 0.033 0.000 1.204 86 P CA 0.284 63.392 63.100 0.013 0.000 0.768 86 P CB 0.259 31.960 31.700 0.001 0.000 0.842 87 A N 5.847 128.675 122.820 0.015 0.000 2.546 87 A HA 0.282 4.596 4.320 -0.009 0.000 0.243 87 A C -1.875 175.708 177.584 -0.003 0.000 1.063 87 A CA -0.760 51.288 52.037 0.018 0.000 0.757 87 A CB -1.332 17.684 19.000 0.026 0.000 0.991 87 A HN 0.416 nan 8.150 nan 0.000 0.503 88 P HA 0.075 nan 4.420 nan 0.000 0.267 88 P C -0.425 176.858 177.300 -0.029 0.000 1.200 88 P CA -0.123 62.950 63.100 -0.044 0.000 0.772 88 P CB 0.375 32.034 31.700 -0.069 0.000 0.855 89 Q N 1.469 121.252 119.800 -0.030 0.000 2.263 89 Q HA 0.201 4.536 4.340 -0.009 0.000 0.289 89 Q C 1.534 177.521 176.000 -0.022 0.000 1.061 89 Q CA 1.600 57.390 55.803 -0.021 0.000 0.927 89 Q CB -0.219 28.506 28.738 -0.021 0.000 1.154 89 Q HN 0.913 nan 8.270 nan 0.000 0.378 90 G N 1.770 110.562 108.800 -0.014 0.000 2.279 90 G HA2 -0.306 3.648 3.960 -0.009 0.000 0.223 90 G HA3 -0.306 3.648 3.960 -0.009 0.000 0.223 90 G C 0.378 175.271 174.900 -0.012 0.000 1.015 90 G CA 0.251 45.343 45.100 -0.013 0.000 0.621 90 G HN 0.824 nan 8.290 nan 0.000 0.506 91 S N 0.639 116.331 115.700 -0.014 0.000 2.587 91 S HA 0.650 5.115 4.470 -0.009 0.000 0.260 91 S C 0.295 174.893 174.600 -0.003 0.000 1.353 91 S CA 0.112 58.305 58.200 -0.011 0.000 0.995 91 S CB 1.460 64.655 63.200 -0.008 0.000 0.912 91 S HN 0.585 nan 8.310 nan 0.000 0.568 92 R N 0.474 120.971 120.500 -0.004 0.000 2.599 92 R HA 0.477 4.811 4.340 -0.009 0.000 0.295 92 R C -0.875 175.430 176.300 0.009 0.000 0.963 92 R CA -0.482 55.618 56.100 -0.001 0.000 0.883 92 R CB 2.182 32.474 30.300 -0.013 0.000 1.171 92 R HN 0.736 nan 8.270 nan 0.000 0.450 93 S N 2.829 118.541 115.700 0.020 0.000 2.541 93 S HA 0.433 4.898 4.470 -0.009 0.000 0.283 93 S C 0.366 174.977 174.600 0.019 0.000 1.196 93 S CA -0.660 57.563 58.200 0.039 0.000 1.062 93 S CB 0.981 64.219 63.200 0.062 0.000 1.009 93 S HN 0.321 nan 8.310 nan 0.000 0.502 94 L N 2.320 123.558 121.223 0.026 0.000 2.466 94 L HA 0.422 4.757 4.340 -0.009 0.000 0.257 94 L C 0.910 177.800 176.870 0.033 0.000 1.189 94 L CA -0.464 54.372 54.840 -0.007 0.000 0.813 94 L CB 0.390 42.449 42.059 -0.000 0.000 1.118 94 L HN 0.654 nan 8.230 nan 0.000 0.471 95 T N -1.589 112.980 114.554 0.025 0.000 2.885 95 T HA 0.548 4.892 4.350 -0.009 0.000 0.285 95 T C -2.694 172.106 174.700 0.167 0.000 1.019 95 T CA -2.358 59.814 62.100 0.119 0.000 1.010 95 T CB 1.756 70.735 68.868 0.185 0.000 1.022 95 T HN 0.189 nan 8.240 nan 0.000 0.466 96 P HA 0.149 nan 4.420 nan 0.000 0.268 96 P C 0.095 177.463 177.300 0.113 0.000 1.208 96 P CA -0.661 62.494 63.100 0.093 0.000 0.777 96 P CB 0.219 31.947 31.700 0.046 0.000 0.875 97 C N 3.022 122.371 119.300 0.083 0.000 2.632 97 C HA 0.216 4.671 4.460 -0.009 0.000 0.415 97 C C 1.787 176.767 174.990 -0.016 0.000 1.332 97 C CA 1.020 60.061 59.018 0.038 0.000 1.874 97 C CB -1.301 26.463 27.740 0.040 0.000 2.596 97 C HN 0.786 nan 8.230 nan 0.000 0.590 98 T N 1.875 116.385 114.554 -0.074 0.000 2.958 98 T HA 0.118 4.463 4.350 -0.009 0.000 0.256 98 T C 0.931 175.597 174.700 -0.056 0.000 0.983 98 T CA 0.476 62.540 62.100 -0.060 0.000 0.924 98 T CB -0.873 67.952 68.868 -0.072 0.000 1.136 98 T HN 1.016 nan 8.240 nan 0.000 0.506 99 C N 1.718 120.976 119.300 -0.071 0.000 2.779 99 C HA 0.723 5.178 4.460 -0.009 0.000 0.334 99 C C 2.080 177.058 174.990 -0.019 0.000 1.406 99 C CA 0.157 59.151 59.018 -0.041 0.000 2.281 99 C CB -0.573 27.145 27.740 -0.038 0.000 2.437 99 C HN 0.533 nan 8.230 nan 0.000 0.748 100 G N 0.567 109.362 108.800 -0.008 0.000 3.575 100 G HA2 0.320 4.275 3.960 -0.009 0.000 0.273 100 G HA3 0.320 4.275 3.960 -0.009 0.000 0.273 100 G C 0.440 175.344 174.900 0.007 0.000 1.053 100 G CA 0.589 45.690 45.100 0.000 0.000 0.803 100 G HN 1.028 nan 8.290 nan 0.000 0.528 101 S N 0.335 116.039 115.700 0.008 0.000 2.573 101 S HA 0.258 4.722 4.470 -0.009 0.000 0.277 101 S C 1.587 176.188 174.600 0.003 0.000 1.346 101 S CA 0.597 58.804 58.200 0.011 0.000 1.034 101 S CB 0.915 64.130 63.200 0.025 0.000 0.879 101 S HN 0.541 nan 8.310 nan 0.000 0.528 102 S N 1.381 117.078 115.700 -0.005 0.000 2.629 102 S HA 0.273 4.737 4.470 -0.009 0.000 0.236 102 S C -0.873 173.691 174.600 -0.060 0.000 1.010 102 S CA -0.637 57.552 58.200 -0.017 0.000 0.981 102 S CB 0.010 63.211 63.200 0.001 0.000 0.919 102 S HN 0.647 nan 8.310 nan 0.000 0.514 103 D N 2.679 123.035 120.400 -0.074 0.000 2.380 103 D HA 0.473 5.107 4.640 -0.009 0.000 0.230 103 D C -0.229 175.876 176.300 -0.325 0.000 1.154 103 D CA -0.028 53.865 54.000 -0.178 0.000 0.859 103 D CB 1.158 41.910 40.800 -0.080 0.000 1.045 103 D HN 0.374 nan 8.370 nan 0.000 0.495 104 L N 1.667 122.588 121.223 -0.503 0.000 2.313 104 L HA 0.541 4.876 4.340 -0.009 0.000 0.268 104 L C -0.839 175.522 176.870 -0.848 0.000 1.010 104 L CA -1.140 53.410 54.840 -0.482 0.000 0.814 104 L CB 1.168 43.035 42.059 -0.321 0.000 1.304 104 L HN 0.242 nan 8.230 nan 0.000 0.441 105 Y N 1.407 121.661 120.300 -0.077 0.000 2.331 105 Y HA 0.415 4.959 4.550 -0.009 0.000 0.326 105 Y C -0.551 175.302 175.900 -0.079 0.000 1.020 105 Y CA -0.608 57.456 58.100 -0.060 0.000 1.136 105 Y CB 1.894 40.332 38.460 -0.037 0.000 1.157 105 Y HN 0.276 nan 8.280 nan 0.000 0.444 106 L N 4.505 125.734 121.223 0.011 0.000 2.292 106 L HA 0.722 5.057 4.340 -0.009 0.000 0.284 106 L C -1.012 175.845 176.870 -0.022 0.000 1.065 106 L CA -0.479 54.328 54.840 -0.054 0.000 0.806 106 L CB 1.005 42.972 42.059 -0.153 0.000 1.175 106 L HN 0.415 nan 8.230 nan 0.000 0.431 107 V N 4.527 124.422 119.914 -0.031 0.000 2.347 107 V HA 0.430 4.544 4.120 -0.009 0.000 0.280 107 V C 0.577 176.630 176.094 -0.068 0.000 1.021 107 V CA -0.257 62.025 62.300 -0.031 0.000 0.847 107 V CB 1.088 32.899 31.823 -0.019 0.000 0.990 107 V HN 0.954 nan 8.190 nan 0.000 0.444 108 T N 2.353 116.847 114.554 -0.099 0.000 2.847 108 T HA 0.310 4.654 4.350 -0.009 0.000 0.279 108 T C 1.224 175.815 174.700 -0.182 0.000 0.984 108 T CA -0.378 61.624 62.100 -0.163 0.000 0.988 108 T CB 0.865 69.584 68.868 -0.248 0.000 1.040 108 T HN 0.723 nan 8.240 nan 0.000 0.528 109 R N -0.234 120.099 120.500 -0.279 0.000 2.237 109 R HA -0.024 4.310 4.340 -0.009 0.000 0.219 109 R C 1.341 177.432 176.300 -0.349 0.000 1.080 109 R CA 1.241 57.159 56.100 -0.303 0.000 0.995 109 R CB -0.709 29.409 30.300 -0.304 0.000 0.875 109 R HN 0.702 nan 8.270 nan 0.000 0.462 110 H N 0.559 119.562 119.070 -0.112 0.000 2.533 110 H HA 0.372 4.922 4.556 -0.009 0.000 0.271 110 H C 0.776 176.060 175.328 -0.073 0.000 1.000 110 H CA 0.251 56.238 56.048 -0.102 0.000 1.149 110 H CB 0.499 30.165 29.762 -0.160 0.000 1.375 110 H HN 0.398 nan 8.280 nan 0.000 0.582 111 A N 1.131 123.940 122.820 -0.018 0.000 2.872 111 A HA -0.194 4.121 4.320 -0.009 0.000 0.273 111 A C -0.396 177.198 177.584 0.016 0.000 1.442 111 A CA 0.770 52.803 52.037 -0.007 0.000 0.801 111 A CB -1.844 17.165 19.000 0.016 0.000 1.031 111 A HN 0.364 nan 8.150 nan 0.000 0.582 112 D N -0.540 119.862 120.400 0.004 0.000 2.283 112 D HA 0.489 5.124 4.640 -0.009 0.000 0.248 112 D C 0.351 176.680 176.300 0.047 0.000 1.072 112 D CA 0.558 54.586 54.000 0.047 0.000 0.929 112 D CB 1.898 42.749 40.800 0.086 0.000 1.182 112 D HN 0.926 nan 8.370 nan 0.000 0.433 113 V N 1.459 121.419 119.914 0.077 0.000 2.448 113 V HA 0.603 4.718 4.120 -0.009 0.000 0.295 113 V C -0.494 175.681 176.094 0.134 0.000 1.025 113 V CA -0.742 61.609 62.300 0.085 0.000 0.859 113 V CB 1.240 33.098 31.823 0.058 0.000 0.988 113 V HN 0.524 nan 8.190 nan 0.000 0.431 114 I N 4.824 125.472 120.570 0.130 0.000 2.436 114 I HA 0.735 4.899 4.170 -0.009 0.000 0.289 114 I C -2.766 173.399 176.117 0.080 0.000 1.010 114 I CA -2.572 58.798 61.300 0.117 0.000 1.098 114 I CB 2.592 40.656 38.000 0.106 0.000 1.266 114 I HN 0.439 nan 8.210 nan 0.000 0.434 115 P HA 0.102 nan 4.420 nan 0.000 0.271 115 P C -0.570 176.636 177.300 -0.156 0.000 1.216 115 P CA 0.095 63.139 63.100 -0.093 0.000 0.771 115 P CB 1.655 33.356 31.700 0.002 0.000 0.864 116 V N 3.081 122.831 119.914 -0.274 0.000 2.841 116 V HA 0.584 4.699 4.120 -0.009 0.000 0.310 116 V C -0.668 175.315 176.094 -0.184 0.000 1.090 116 V CA -1.088 61.109 62.300 -0.172 0.000 0.930 116 V CB 2.568 34.322 31.823 -0.115 0.000 1.014 116 V HN 0.323 nan 8.190 nan 0.000 0.425 117 R N 3.556 123.999 120.500 -0.096 0.000 2.221 117 R HA 0.425 4.760 4.340 -0.009 0.000 0.327 117 R C 0.022 176.313 176.300 -0.015 0.000 1.033 117 R CA -0.533 55.527 56.100 -0.067 0.000 0.887 117 R CB 1.088 31.366 30.300 -0.037 0.000 1.057 117 R HN 0.943 nan 8.270 nan 0.000 0.455 118 R N 2.885 123.381 120.500 -0.006 0.000 2.449 118 R HA 0.019 4.353 4.340 -0.009 0.000 0.296 118 R C 0.103 176.442 176.300 0.065 0.000 1.047 118 R CA 0.191 56.333 56.100 0.071 0.000 1.018 118 R CB 0.544 30.890 30.300 0.076 0.000 0.962 118 R HN 0.327 nan 8.270 nan 0.000 0.428 119 R N 2.648 123.200 120.500 0.086 0.000 2.700 119 R HA 0.279 4.614 4.340 -0.009 0.000 0.399 119 R C -0.241 176.076 176.300 0.030 0.000 1.115 119 R CA 0.122 56.249 56.100 0.046 0.000 1.058 119 R CB 0.998 31.321 30.300 0.038 0.000 1.389 119 R HN 0.954 nan 8.270 nan 0.000 0.582 120 G N 0.877 109.697 108.800 0.035 0.000 2.340 120 G HA2 -0.172 3.782 3.960 -0.009 0.000 0.527 120 G HA3 -0.172 3.782 3.960 -0.009 0.000 0.527 120 G C -0.445 174.449 174.900 -0.011 0.000 1.381 120 G CA -0.298 44.801 45.100 -0.002 0.000 1.001 120 G HN 0.141 nan 8.290 nan 0.000 0.626 121 D N -1.474 118.890 120.400 -0.061 0.000 2.363 121 D HA 0.259 4.894 4.640 -0.009 0.000 0.226 121 D C 1.363 177.465 176.300 -0.329 0.000 1.020 121 D CA 1.310 55.261 54.000 -0.081 0.000 0.892 121 D CB 0.566 41.336 40.800 -0.049 0.000 0.900 121 D HN 0.343 nan 8.370 nan 0.000 0.531 122 S N -1.303 114.097 115.700 -0.499 0.000 2.893 122 S HA 0.214 4.678 4.470 -0.009 0.000 0.258 122 S C 0.012 174.102 174.600 -0.849 0.000 1.034 122 S CA -0.696 56.936 58.200 -0.946 0.000 1.167 122 S CB 0.898 63.804 63.200 -0.491 0.000 1.137 122 S HN 0.266 nan 8.310 nan 0.000 0.650 123 R N 0.279 120.558 120.500 -0.368 0.000 2.725 123 R HA 0.677 5.012 4.340 -0.009 0.000 0.277 123 R C -0.956 175.500 176.300 0.260 0.000 0.987 123 R CA -0.439 55.664 56.100 0.004 0.000 0.901 123 R CB 1.578 31.869 30.300 -0.015 0.000 1.207 123 R HN 0.195 nan 8.270 nan 0.000 0.463 124 G N 0.640 109.609 108.800 0.281 0.000 2.690 124 G HA2 0.431 4.385 3.960 -0.009 0.000 0.293 124 G HA3 0.431 4.385 3.960 -0.009 0.000 0.293 124 G C -1.505 173.459 174.900 0.108 0.000 1.399 124 G CA -0.721 44.492 45.100 0.187 0.000 0.890 124 G HN 0.613 nan 8.290 nan 0.000 0.485 125 S N 0.472 116.204 115.700 0.052 0.000 2.509 125 S HA 0.655 5.120 4.470 -0.009 0.000 0.297 125 S C 0.005 174.608 174.600 0.005 0.000 1.118 125 S CA -0.851 57.369 58.200 0.033 0.000 1.074 125 S CB 1.588 64.801 63.200 0.022 0.000 1.038 125 S HN 0.593 nan 8.310 nan 0.000 0.498 126 L N 3.375 124.602 121.223 0.006 0.000 2.477 126 L HA 0.103 4.438 4.340 -0.009 0.000 0.272 126 L C 1.389 178.249 176.870 -0.018 0.000 1.157 126 L CA -0.404 54.428 54.840 -0.013 0.000 0.889 126 L CB -0.023 42.031 42.059 -0.009 0.000 1.158 126 L HN 0.761 nan 8.230 nan 0.000 0.473 127 L N 2.356 123.563 121.223 -0.028 0.000 2.131 127 L HA -0.098 4.236 4.340 -0.009 0.000 0.210 127 L C 0.897 177.757 176.870 -0.018 0.000 1.092 127 L CA 1.152 55.979 54.840 -0.021 0.000 0.759 127 L CB -0.415 41.631 42.059 -0.022 0.000 0.903 127 L HN 0.764 nan 8.230 nan 0.000 0.435 128 S N -1.310 114.377 115.700 -0.023 0.000 2.652 128 S HA 0.501 4.966 4.470 -0.009 0.000 0.252 128 S C -2.518 172.052 174.600 -0.049 0.000 1.219 128 S CA -1.407 56.774 58.200 -0.032 0.000 1.151 128 S CB 1.293 64.473 63.200 -0.032 0.000 1.080 128 S HN -0.149 nan 8.310 nan 0.000 0.481 129 P HA 0.201 nan 4.420 nan 0.000 0.266 129 P C -0.392 176.861 177.300 -0.079 0.000 1.193 129 P CA -0.076 63.000 63.100 -0.040 0.000 0.770 129 P CB 0.424 32.110 31.700 -0.022 0.000 0.836 130 R N 2.410 122.863 120.500 -0.079 0.000 2.837 130 R HA 0.503 4.838 4.340 -0.009 0.000 0.271 130 R C -2.757 173.521 176.300 -0.036 0.000 0.993 130 R CA -2.412 53.605 56.100 -0.140 0.000 0.931 130 R CB 0.394 30.515 30.300 -0.299 0.000 1.206 130 R HN 0.272 nan 8.270 nan 0.000 0.474 131 P HA -0.008 nan 4.420 nan 0.000 0.266 131 P C 0.967 178.330 177.300 0.105 0.000 1.195 131 P CA -0.314 62.812 63.100 0.043 0.000 0.768 131 P CB 0.633 32.362 31.700 0.048 0.000 0.838 132 I N 3.541 124.174 120.570 0.104 0.000 2.315 132 I HA -0.279 3.885 4.170 -0.009 0.000 0.251 132 I C 2.126 178.344 176.117 0.170 0.000 1.125 132 I CA 2.161 63.542 61.300 0.136 0.000 1.392 132 I CB -1.105 36.961 38.000 0.111 0.000 1.065 132 I HN 0.428 nan 8.210 nan 0.000 0.424 133 S N -0.875 114.918 115.700 0.156 0.000 2.440 133 S HA -0.287 4.178 4.470 -0.009 0.000 0.238 133 S C 2.158 176.898 174.600 0.233 0.000 1.010 133 S CA 1.108 59.408 58.200 0.168 0.000 0.972 133 S CB -1.291 61.988 63.200 0.133 0.000 0.774 133 S HN 0.620 nan 8.310 nan 0.000 0.501 134 Y N 0.751 121.115 120.300 0.105 0.000 2.509 134 Y HA 0.241 4.786 4.550 -0.008 0.000 0.293 134 Y C 1.540 177.521 175.900 0.135 0.000 1.133 134 Y CA 0.662 58.839 58.100 0.129 0.000 1.283 134 Y CB 0.041 38.546 38.460 0.075 0.000 1.001 134 Y HN 0.269 nan 8.280 nan 0.000 0.555 135 L N -0.482 120.873 121.223 0.220 0.000 2.575 135 L HA 0.160 4.494 4.340 -0.009 0.000 0.228 135 L C 0.441 177.428 176.870 0.194 0.000 1.075 135 L CA 0.264 55.190 54.840 0.143 0.000 0.867 135 L CB -0.444 41.718 42.059 0.172 0.000 1.097 135 L HN -0.255 nan 8.230 nan 0.000 0.485 136 K N 0.766 121.278 120.400 0.187 0.000 2.511 136 K HA 0.262 4.576 4.320 -0.009 0.000 0.277 136 K C 1.310 177.985 176.600 0.126 0.000 1.025 136 K CA 1.127 57.515 56.287 0.168 0.000 1.112 136 K CB -0.551 32.037 32.500 0.146 0.000 0.859 136 K HN 0.345 nan 8.250 nan 0.000 0.485 137 G N 1.776 110.675 108.800 0.165 0.000 2.179 137 G HA2 -0.291 3.664 3.960 -0.009 0.000 0.260 137 G HA3 -0.291 3.664 3.960 -0.009 0.000 0.260 137 G C 0.854 175.849 174.900 0.158 0.000 0.977 137 G CA 0.561 45.751 45.100 0.149 0.000 0.641 137 G HN 0.515 nan 8.290 nan 0.000 0.533 138 S N 0.010 115.847 115.700 0.228 0.000 2.548 138 S HA 0.351 4.816 4.470 -0.009 0.000 0.215 138 S C 1.283 176.183 174.600 0.500 0.000 0.976 138 S CA 0.575 58.933 58.200 0.263 0.000 0.908 138 S CB 0.315 63.587 63.200 0.118 0.000 0.781 138 S HN 0.576 nan 8.310 nan 0.000 0.519 139 S N 1.140 117.106 115.700 0.444 0.000 2.626 139 S HA 0.325 4.790 4.470 -0.009 0.000 0.303 139 S C 1.357 176.110 174.600 0.255 0.000 1.256 139 S CA 0.928 59.267 58.200 0.231 0.000 1.069 139 S CB 0.205 63.456 63.200 0.085 0.000 0.807 139 S HN 0.756 nan 8.310 nan 0.000 0.500 140 G N 2.781 111.710 108.800 0.215 0.000 2.195 140 G HA2 -0.170 3.785 3.960 -0.009 0.000 0.246 140 G HA3 -0.170 3.785 3.960 -0.009 0.000 0.246 140 G C 0.381 175.417 174.900 0.227 0.000 0.984 140 G CA -0.109 45.127 45.100 0.228 0.000 0.633 140 G HN 1.105 nan 8.290 nan 0.000 0.525 141 G N 0.399 109.346 108.800 0.246 0.000 2.562 141 G HA2 0.647 4.602 3.960 -0.009 0.000 0.275 141 G HA3 0.647 4.602 3.960 -0.009 0.000 0.275 141 G C -2.205 172.784 174.900 0.148 0.000 1.196 141 G CA -0.548 44.653 45.100 0.170 0.000 0.908 141 G HN 0.276 nan 8.290 nan 0.000 0.524 142 P HA 0.359 nan 4.420 nan 0.000 0.288 142 P C -0.918 176.385 177.300 0.005 0.000 1.267 142 P CA -0.618 62.510 63.100 0.047 0.000 0.815 142 P CB 1.740 33.458 31.700 0.031 0.000 0.989 143 L N 3.563 124.757 121.223 -0.049 0.000 2.275 143 L HA 0.342 4.677 4.340 -0.009 0.000 0.288 143 L C 0.088 176.911 176.870 -0.078 0.000 1.046 143 L CA -0.394 54.369 54.840 -0.129 0.000 0.805 143 L CB 0.671 42.516 42.059 -0.356 0.000 1.193 143 L HN 0.207 nan 8.230 nan 0.000 0.426 144 L N 2.983 124.204 121.223 -0.004 0.000 2.334 144 L HA 0.551 4.885 4.340 -0.009 0.000 0.273 144 L C 0.114 177.062 176.870 0.130 0.000 1.013 144 L CA -0.600 54.280 54.840 0.066 0.000 0.816 144 L CB 1.507 43.622 42.059 0.094 0.000 1.278 144 L HN 0.798 nan 8.230 nan 0.000 0.431 145 C N 1.521 120.897 119.300 0.127 0.000 2.403 145 C HA 0.517 4.971 4.460 -0.009 0.000 0.361 145 C C -1.130 173.996 174.990 0.227 0.000 1.274 145 C CA -1.232 57.880 59.018 0.156 0.000 2.433 145 C CB 0.836 28.637 27.740 0.101 0.000 2.323 145 C HN 0.774 nan 8.230 nan 0.000 0.614 146 P HA -0.003 nan 4.420 nan 0.000 0.221 146 P C 1.117 178.460 177.300 0.072 0.000 1.145 146 P CA 2.385 65.579 63.100 0.157 0.000 0.795 146 P CB -0.117 31.675 31.700 0.154 0.000 0.775 147 A N -1.110 121.784 122.820 0.122 0.000 2.307 147 A HA 0.481 4.795 4.320 -0.009 0.000 0.218 147 A C 1.577 179.281 177.584 0.199 0.000 1.228 147 A CA 0.529 52.663 52.037 0.161 0.000 0.857 147 A CB -1.188 17.921 19.000 0.182 0.000 0.897 147 A HN 0.226 nan 8.150 nan 0.000 0.495 148 G N -0.790 108.078 108.800 0.112 0.000 2.143 148 G HA2 -0.259 3.696 3.960 -0.009 0.000 0.248 148 G HA3 -0.259 3.696 3.960 -0.009 0.000 0.248 148 G C -0.011 174.841 174.900 -0.079 0.000 0.991 148 G CA 0.617 45.717 45.100 -0.000 0.000 0.689 148 G HN 0.740 nan 8.290 nan 0.000 0.522 149 H N 0.053 119.132 119.070 0.016 0.000 2.488 149 H HA 0.698 5.249 4.556 -0.009 0.000 0.347 149 H C 0.731 176.065 175.328 0.010 0.000 1.174 149 H CA 0.318 56.375 56.048 0.015 0.000 1.307 149 H CB 1.339 31.109 29.762 0.014 0.000 1.517 149 H HN 0.517 nan 8.280 nan 0.000 0.554 150 A N 1.508 124.395 122.820 0.112 0.000 2.320 150 A HA 0.355 4.669 4.320 -0.009 0.000 0.287 150 A C 0.564 178.166 177.584 0.030 0.000 1.181 150 A CA -0.459 51.606 52.037 0.047 0.000 0.831 150 A CB 0.172 19.192 19.000 0.033 0.000 1.102 150 A HN 0.599 nan 8.150 nan 0.000 0.513 151 V N 2.348 122.252 119.914 -0.016 0.000 3.085 151 V HA 0.422 4.537 4.120 -0.009 0.000 0.245 151 V C 1.269 177.344 176.094 -0.031 0.000 1.114 151 V CA 1.279 63.556 62.300 -0.039 0.000 1.108 151 V CB -0.187 31.570 31.823 -0.110 0.000 0.798 151 V HN 1.215 nan 8.190 nan 0.000 0.471 152 G N -0.552 108.201 108.800 -0.078 0.000 2.488 152 G HA2 0.533 4.488 3.960 -0.009 0.000 0.301 152 G HA3 0.533 4.488 3.960 -0.009 0.000 0.301 152 G C -2.506 172.417 174.900 0.038 0.000 1.339 152 G CA -0.569 44.556 45.100 0.042 0.000 0.803 152 G HN -0.080 nan 8.290 nan 0.000 0.482 153 L N 0.485 121.793 121.223 0.141 0.000 2.341 153 L HA 0.596 4.931 4.340 -0.009 0.000 0.278 153 L C -0.225 176.812 176.870 0.278 0.000 1.005 153 L CA -0.878 54.059 54.840 0.161 0.000 0.818 153 L CB 1.406 43.531 42.059 0.109 0.000 1.259 153 L HN 0.531 nan 8.230 nan 0.000 0.418 154 F N 3.443 123.461 119.950 0.114 0.000 2.608 154 F HA 0.102 4.623 4.527 -0.009 0.000 0.380 154 F C 1.263 177.159 175.800 0.160 0.000 1.083 154 F CA 0.620 58.706 58.000 0.143 0.000 1.266 154 F CB 0.396 39.458 39.000 0.103 0.000 1.076 154 F HN 0.644 nan 8.300 nan 0.000 0.574 155 R N 3.558 123.874 120.500 -0.307 0.000 2.144 155 R HA 0.616 4.950 4.340 -0.009 0.000 0.195 155 R C -0.815 175.168 176.300 -0.529 0.000 1.077 155 R CA 0.637 56.565 56.100 -0.287 0.000 1.120 155 R CB 0.374 30.630 30.300 -0.073 0.000 1.060 155 R HN 0.694 nan 8.270 nan 0.000 0.520 156 A N 0.230 122.678 122.820 -0.621 0.000 2.589 156 A HA 0.687 5.001 4.320 -0.009 0.000 0.296 156 A C -1.501 176.041 177.584 -0.070 0.000 1.062 156 A CA -0.461 51.325 52.037 -0.419 0.000 0.686 156 A CB 1.350 20.227 19.000 -0.205 0.000 1.282 156 A HN 0.323 nan 8.150 nan 0.000 0.404 157 A N 0.600 123.516 122.820 0.161 0.000 2.388 157 A HA 0.576 4.890 4.320 -0.009 0.000 0.257 157 A C -0.110 177.558 177.584 0.141 0.000 1.095 157 A CA -0.186 52.033 52.037 0.303 0.000 0.791 157 A CB 0.154 19.345 19.000 0.318 0.000 1.029 157 A HN 1.485 nan 8.150 nan 0.000 0.489 158 V N 2.686 122.679 119.914 0.132 0.000 2.318 158 V HA 0.391 4.506 4.120 -0.009 0.000 0.271 158 V C 0.297 176.432 176.094 0.069 0.000 1.030 158 V CA -0.357 61.989 62.300 0.076 0.000 0.844 158 V CB -0.649 31.213 31.823 0.064 0.000 1.015 158 V HN 1.159 nan 8.190 nan 0.000 0.460 159 C N 2.158 121.490 119.300 0.055 0.000 3.307 159 C HA 0.964 5.419 4.460 -0.009 0.000 0.350 159 C C -0.093 174.916 174.990 0.032 0.000 1.549 159 C CA -0.683 58.363 59.018 0.048 0.000 1.396 159 C CB 1.867 29.643 27.740 0.060 0.000 1.970 159 C HN 0.632 nan 8.230 nan 0.000 0.441 160 T N 1.638 116.210 114.554 0.029 0.000 3.335 160 T HA 0.518 4.863 4.350 -0.009 0.000 0.321 160 T C -0.661 174.050 174.700 0.019 0.000 0.960 160 T CA -0.468 61.644 62.100 0.020 0.000 1.034 160 T CB 0.707 69.585 68.868 0.017 0.000 1.040 160 T HN 0.865 nan 8.240 nan 0.000 0.454 161 R N 1.520 122.031 120.500 0.018 0.000 3.416 161 R HA -0.211 4.124 4.340 -0.009 0.000 0.263 161 R C 1.158 177.471 176.300 0.022 0.000 1.053 161 R CA 0.961 57.071 56.100 0.017 0.000 0.705 161 R CB -2.648 27.660 30.300 0.013 0.000 1.124 161 R HN 1.664 nan 8.270 nan 0.000 0.444 162 G N -2.154 106.663 108.800 0.028 0.000 2.168 162 G HA2 -0.349 3.605 3.960 -0.009 0.000 0.263 162 G HA3 -0.349 3.605 3.960 -0.009 0.000 0.263 162 G C 0.121 175.045 174.900 0.040 0.000 0.977 162 G CA 0.239 45.361 45.100 0.037 0.000 0.659 162 G HN 0.369 nan 8.290 nan 0.000 0.533 163 V N 0.981 120.915 119.914 0.033 0.000 2.384 163 V HA 0.745 4.860 4.120 -0.009 0.000 0.287 163 V C 0.742 176.859 176.094 0.038 0.000 1.020 163 V CA -0.489 61.829 62.300 0.029 0.000 0.850 163 V CB 1.498 33.329 31.823 0.014 0.000 0.987 163 V HN 1.073 nan 8.190 nan 0.000 0.436 164 A N 5.533 128.383 122.820 0.050 0.000 2.484 164 A HA 0.372 4.686 4.320 -0.009 0.000 0.268 164 A C 1.100 178.709 177.584 0.042 0.000 1.114 164 A CA -0.100 51.976 52.037 0.065 0.000 0.780 164 A CB 0.071 19.125 19.000 0.090 0.000 1.061 164 A HN 0.803 nan 8.150 nan 0.000 0.505 165 K N 1.438 121.865 120.400 0.044 0.000 2.335 165 K HA 0.387 4.702 4.320 -0.009 0.000 0.195 165 K C 0.623 177.248 176.600 0.042 0.000 1.058 165 K CA 1.243 57.549 56.287 0.032 0.000 0.988 165 K CB 0.238 32.754 32.500 0.026 0.000 0.880 165 K HN 0.804 nan 8.250 nan 0.000 0.513 166 A N 0.823 123.683 122.820 0.067 0.000 2.588 166 A HA 0.644 4.958 4.320 -0.009 0.000 0.290 166 A C -1.303 176.370 177.584 0.149 0.000 1.136 166 A CA -0.605 51.485 52.037 0.089 0.000 0.681 166 A CB 1.541 20.586 19.000 0.074 0.000 1.282 166 A HN -0.031 nan 8.150 nan 0.000 0.421 167 V N -1.414 118.620 119.914 0.199 0.000 2.841 167 V HA 0.733 4.847 4.120 -0.009 0.000 0.310 167 V C -1.624 174.657 176.094 0.312 0.000 1.090 167 V CA -0.892 61.611 62.300 0.339 0.000 0.930 167 V CB 1.958 34.039 31.823 0.431 0.000 1.014 167 V HN 0.696 nan 8.190 nan 0.000 0.425 168 D N 3.973 124.519 120.400 0.242 0.000 2.210 168 D HA 0.686 5.320 4.640 -0.009 0.000 0.249 168 D C -0.511 175.924 176.300 0.225 0.000 1.078 168 D CA 0.334 54.402 54.000 0.114 0.000 0.875 168 D CB 1.747 42.540 40.800 -0.012 0.000 1.175 168 D HN 0.705 nan 8.370 nan 0.000 0.440 169 F N -0.806 119.179 119.950 0.058 0.000 2.620 169 F HA 0.618 5.139 4.527 -0.010 0.000 0.320 169 F C -0.727 175.075 175.800 0.003 0.000 1.069 169 F CA -1.381 56.653 58.000 0.056 0.000 0.953 169 F CB 0.750 39.811 39.000 0.100 0.000 1.322 169 F HN 0.050 nan 8.300 nan 0.000 0.479 170 I N 3.413 124.094 120.570 0.185 0.000 2.301 170 I HA 0.314 4.479 4.170 -0.009 0.000 0.292 170 I C -2.290 173.930 176.117 0.171 0.000 1.046 170 I CA -1.999 59.328 61.300 0.044 0.000 1.282 170 I CB 0.694 38.695 38.000 0.001 0.000 1.409 170 I HN 0.314 nan 8.210 nan 0.000 0.484 171 P HA -0.052 nan 4.420 nan 0.000 0.268 171 P C 0.982 178.296 177.300 0.023 0.000 1.205 171 P CA -0.009 63.191 63.100 0.167 0.000 0.771 171 P CB 1.021 32.741 31.700 0.034 0.000 0.858 172 V N 2.649 122.575 119.914 0.021 0.000 2.546 172 V HA -0.286 3.829 4.120 -0.009 0.000 0.254 172 V C 1.726 177.749 176.094 -0.119 0.000 1.076 172 V CA 2.136 64.383 62.300 -0.087 0.000 1.087 172 V CB -0.966 30.825 31.823 -0.053 0.000 0.674 172 V HN 0.491 nan 8.190 nan 0.000 0.470 173 E N 0.472 120.630 120.200 -0.070 0.000 2.110 173 E HA -0.194 4.151 4.350 -0.009 0.000 0.193 173 E C 1.949 178.481 176.600 -0.114 0.000 0.988 173 E CA 1.576 57.930 56.400 -0.077 0.000 0.804 173 E CB -0.459 29.213 29.700 -0.047 0.000 0.745 173 E HN 0.613 nan 8.360 nan 0.000 0.458 174 N N -0.052 118.571 118.700 -0.129 0.000 2.272 174 N HA -0.125 4.609 4.740 -0.009 0.000 0.185 174 N C 1.267 176.633 175.510 -0.239 0.000 1.014 174 N CA 0.633 53.591 53.050 -0.153 0.000 0.870 174 N CB -0.126 38.276 38.487 -0.142 0.000 0.975 174 N HN 0.083 nan 8.380 nan 0.000 0.433 175 L N 1.218 122.228 121.223 -0.355 0.000 2.005 175 L HA -0.068 4.266 4.340 -0.009 0.000 0.207 175 L C 2.206 178.870 176.870 -0.343 0.000 1.072 175 L CA 1.452 55.931 54.840 -0.601 0.000 0.744 175 L CB -0.655 40.866 42.059 -0.896 0.000 0.895 175 L HN 0.133 nan 8.230 nan 0.000 0.433 176 E N -0.636 119.440 120.200 -0.207 0.000 2.085 176 E HA -0.196 4.149 4.350 -0.009 0.000 0.194 176 E C 2.107 178.648 176.600 -0.097 0.000 0.994 176 E CA 1.825 58.155 56.400 -0.116 0.000 0.801 176 E CB -0.295 29.363 29.700 -0.071 0.000 0.743 176 E HN 0.487 nan 8.360 nan 0.000 0.453 177 T N 0.625 115.118 114.554 -0.100 0.000 2.788 177 T HA -0.097 4.247 4.350 -0.009 0.000 0.268 177 T C 1.947 176.612 174.700 -0.059 0.000 1.044 177 T CA 1.644 63.702 62.100 -0.069 0.000 1.139 177 T CB -0.276 68.551 68.868 -0.068 0.000 0.867 177 T HN 0.168 nan 8.240 nan 0.000 0.454 178 T N 2.147 116.651 114.554 -0.085 0.000 2.821 178 T HA 0.043 4.388 4.350 -0.009 0.000 0.267 178 T C 2.022 176.703 174.700 -0.032 0.000 1.046 178 T CA 0.949 63.029 62.100 -0.033 0.000 1.139 178 T CB -0.286 68.573 68.868 -0.015 0.000 0.871 178 T HN 0.326 nan 8.240 nan 0.000 0.454 179 M N 0.483 119.983 119.600 -0.166 0.000 2.213 179 M HA -0.026 4.448 4.480 -0.009 0.000 0.263 179 M C 2.333 178.647 176.300 0.023 0.000 1.062 179 M CA 1.408 56.555 55.300 -0.254 0.000 1.105 179 M CB -0.329 32.100 32.600 -0.285 0.000 1.385 179 M HN 0.090 nan 8.290 nan 0.000 0.417 180 R N 0.099 120.605 120.500 0.009 0.000 2.276 180 R HA -0.001 4.334 4.340 -0.009 0.000 0.203 180 R C 0.837 177.167 176.300 0.050 0.000 1.017 180 R CA 0.690 56.810 56.100 0.034 0.000 1.010 180 R CB 0.055 30.361 30.300 0.009 0.000 0.900 180 R HN 0.390 nan 8.270 nan 0.000 0.469 181 S N 0.000 115.737 115.700 0.061 0.000 2.498 181 S HA 0.000 4.465 4.470 -0.009 0.000 0.327 181 S CA 0.000 58.235 58.200 0.058 0.000 1.107 181 S CB 0.000 63.217 63.200 0.029 0.000 0.593 181 S HN 0.000 nan 8.310 nan 0.000 0.517