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 3p8o_1_B DATA FIRST_RESID 1 DATA SEQUENCE APITAYSQQT RGLLGCIITS LTGRDKNQVD GEVQVLSTAT QSFLATCVNG DATA SEQUENCE VCWTVYHGAG SKTLAGPKGP ITQMYTNVDQ DLVGWPAPPG ARSMTPcTCG DATA SEQUENCE SSDLYLVTRH ADVIPVRRRG DSRGSLLSPR PVSYLKGSSG GPLLcPSGHV DATA SEQUENCE VGIFRAAVCT RGVAKAVDFI PVESMETTMR AS 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 0.000 177.549 177.584 -0.058 0.000 1.274 1 A CA 0.000 52.041 52.037 0.007 0.000 0.836 1 A CB 0.000 18.951 19.000 -0.081 0.000 0.831 2 P HA 0.201 nan 4.420 nan 0.000 0.233 2 P C -0.071 177.137 177.300 -0.153 0.000 1.167 2 P CA 0.952 63.990 63.100 -0.104 0.000 0.770 2 P CB 0.010 31.656 31.700 -0.091 0.000 0.837 3 I N 0.660 121.074 120.570 -0.260 0.000 2.382 3 I HA 0.228 4.397 4.170 -0.001 0.000 0.286 3 I C 0.196 176.215 176.117 -0.162 0.000 1.002 3 I CA -0.503 60.642 61.300 -0.258 0.000 1.135 3 I CB 2.005 39.731 38.000 -0.457 0.000 1.288 3 I HN -0.106 nan 8.210 nan 0.000 0.448 4 T N 2.567 117.076 114.554 -0.076 0.000 2.907 4 T HA 0.947 5.296 4.350 -0.001 0.000 0.290 4 T C -0.609 174.095 174.700 0.006 0.000 1.066 4 T CA -0.928 61.165 62.100 -0.012 0.000 1.012 4 T CB 2.556 71.440 68.868 0.027 0.000 1.184 4 T HN 0.708 nan 8.240 nan 0.000 0.522 5 A N 0.852 123.700 122.820 0.047 0.000 2.604 5 A HA 0.794 5.114 4.320 -0.001 0.000 0.295 5 A C -1.677 175.978 177.584 0.119 0.000 1.067 5 A CA -1.181 50.860 52.037 0.007 0.000 0.683 5 A CB 1.041 20.021 19.000 -0.032 0.000 1.281 5 A HN 1.403 nan 8.150 nan 0.000 0.407 6 Y N -0.603 119.705 120.300 0.014 0.000 2.638 6 Y HA 0.857 5.406 4.550 -0.001 0.000 0.339 6 Y C 0.005 175.913 175.900 0.013 0.000 1.084 6 Y CA -0.640 57.470 58.100 0.018 0.000 1.068 6 Y CB 1.271 39.739 38.460 0.013 0.000 1.294 6 Y HN 0.969 nan 8.280 nan 0.000 0.480 7 S N 0.530 116.338 115.700 0.181 0.000 2.568 7 S HA 0.672 5.141 4.470 -0.001 0.000 0.302 7 S C -1.264 173.432 174.600 0.160 0.000 1.082 7 S CA -1.020 57.225 58.200 0.076 0.000 1.009 7 S CB 1.940 65.165 63.200 0.042 0.000 1.069 7 S HN 0.726 nan 8.310 nan 0.000 0.500 8 Q N 1.080 120.930 119.800 0.083 0.000 2.310 8 Q HA 0.353 4.692 4.340 -0.001 0.000 0.270 8 Q C -1.035 174.981 176.000 0.025 0.000 1.025 8 Q CA -0.452 55.398 55.803 0.079 0.000 0.772 8 Q CB 2.305 31.098 28.738 0.092 0.000 1.253 8 Q HN 0.669 nan 8.270 nan 0.000 0.450 9 Q N 0.728 120.540 119.800 0.019 0.000 2.352 9 Q HA 0.099 4.438 4.340 -0.001 0.000 0.260 9 Q C 0.740 176.735 176.000 -0.008 0.000 0.976 9 Q CA 0.484 56.285 55.803 -0.003 0.000 0.881 9 Q CB 0.890 29.627 28.738 -0.002 0.000 1.235 9 Q HN 0.811 nan 8.270 nan 0.000 0.419 10 T N -0.618 113.922 114.554 -0.024 0.000 2.959 10 T HA 0.267 4.616 4.350 -0.001 0.000 0.254 10 T C 0.391 175.073 174.700 -0.031 0.000 1.003 10 T CA -0.282 61.802 62.100 -0.027 0.000 0.950 10 T CB 0.598 69.444 68.868 -0.038 0.000 1.090 10 T HN 0.456 nan 8.240 nan 0.000 0.503 11 R N -0.409 120.070 120.500 -0.035 0.000 2.643 11 R HA 0.607 4.947 4.340 -0.001 0.000 0.269 11 R C -0.379 175.902 176.300 -0.032 0.000 1.037 11 R CA -0.580 55.498 56.100 -0.037 0.000 0.894 11 R CB 1.750 32.020 30.300 -0.050 0.000 1.238 11 R HN 0.268 nan 8.270 nan 0.000 0.459 12 G N 1.545 110.329 108.800 -0.027 0.000 2.568 12 G HA2 0.245 4.205 3.960 -0.001 0.000 0.293 12 G HA3 0.245 4.205 3.960 -0.001 0.000 0.293 12 G C 0.474 175.359 174.900 -0.024 0.000 1.347 12 G CA -0.701 44.386 45.100 -0.022 0.000 1.039 12 G HN 0.547 nan 8.290 nan 0.000 0.523 13 L N -0.826 120.386 121.223 -0.018 0.000 1.961 13 L HA -0.059 4.281 4.340 -0.001 0.000 0.210 13 L C 2.840 179.699 176.870 -0.019 0.000 1.072 13 L CA 1.471 56.301 54.840 -0.018 0.000 0.749 13 L CB -0.337 41.716 42.059 -0.011 0.000 0.889 13 L HN 0.512 nan 8.230 nan 0.000 0.432 14 L N 0.287 121.500 121.223 -0.016 0.000 1.997 14 L HA -0.179 4.161 4.340 -0.001 0.000 0.216 14 L C 2.290 179.148 176.870 -0.021 0.000 1.074 14 L CA 2.429 57.260 54.840 -0.016 0.000 0.763 14 L CB -1.341 40.711 42.059 -0.013 0.000 0.890 14 L HN 0.293 nan 8.230 nan 0.000 0.434 15 G N -1.531 107.255 108.800 -0.023 0.000 2.462 15 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.220 15 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.220 15 G C 1.761 176.640 174.900 -0.036 0.000 1.121 15 G CA 0.982 46.064 45.100 -0.029 0.000 0.758 15 G HN 0.633 nan 8.290 nan 0.000 0.559 16 C N 0.241 119.518 119.300 -0.037 0.000 2.489 16 C HA 0.114 4.573 4.460 -0.001 0.000 0.279 16 C C 2.863 177.830 174.990 -0.039 0.000 1.266 16 C CA 0.763 59.754 59.018 -0.046 0.000 1.707 16 C CB -1.030 26.682 27.740 -0.046 0.000 2.059 16 C HN 0.466 nan 8.230 nan 0.000 0.481 17 I N 1.276 121.829 120.570 -0.028 0.000 2.151 17 I HA -0.211 3.959 4.170 -0.001 0.000 0.243 17 I C 2.385 178.488 176.117 -0.023 0.000 1.080 17 I CA 1.512 62.799 61.300 -0.022 0.000 1.339 17 I CB -0.588 37.403 38.000 -0.015 0.000 1.039 17 I HN 0.305 nan 8.210 nan 0.000 0.409 18 I N 0.833 121.388 120.570 -0.025 0.000 2.142 18 I HA -0.242 3.927 4.170 -0.001 0.000 0.240 18 I C 2.680 178.778 176.117 -0.031 0.000 1.078 18 I CA 1.913 63.198 61.300 -0.025 0.000 1.343 18 I CB -1.887 36.099 38.000 -0.024 0.000 1.046 18 I HN 0.228 nan 8.210 nan 0.000 0.405 19 T N -0.005 114.525 114.554 -0.040 0.000 2.833 19 T HA -0.151 4.199 4.350 -0.001 0.000 0.269 19 T C 2.094 176.762 174.700 -0.053 0.000 1.054 19 T CA 1.622 63.692 62.100 -0.050 0.000 1.135 19 T CB -0.321 68.510 68.868 -0.063 0.000 0.869 19 T HN 0.295 nan 8.240 nan 0.000 0.466 20 S N 0.297 115.969 115.700 -0.048 0.000 2.419 20 S HA -0.046 4.423 4.470 -0.001 0.000 0.235 20 S C 1.742 176.324 174.600 -0.030 0.000 1.019 20 S CA 0.698 58.874 58.200 -0.041 0.000 0.982 20 S CB -0.245 62.936 63.200 -0.031 0.000 0.789 20 S HN 0.240 nan 8.310 nan 0.000 0.490 21 L N 0.951 122.158 121.223 -0.027 0.000 2.298 21 L HA 0.161 4.501 4.340 -0.001 0.000 0.209 21 L C 2.772 179.629 176.870 -0.022 0.000 1.084 21 L CA 1.712 56.540 54.840 -0.019 0.000 0.816 21 L CB -0.700 41.349 42.059 -0.016 0.000 0.967 21 L HN 0.534 nan 8.230 nan 0.000 0.460 22 T N -4.343 110.195 114.554 -0.028 0.000 3.035 22 T HA 0.155 4.504 4.350 -0.001 0.000 0.259 22 T C 1.587 176.266 174.700 -0.034 0.000 1.078 22 T CA 0.576 62.659 62.100 -0.028 0.000 1.132 22 T CB -0.118 68.733 68.868 -0.030 0.000 0.900 22 T HN 0.358 nan 8.240 nan 0.000 0.480 23 G N 1.605 110.378 108.800 -0.044 0.000 2.168 23 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.257 23 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.257 23 G C 0.100 174.960 174.900 -0.067 0.000 0.997 23 G CA 0.321 45.386 45.100 -0.058 0.000 0.708 23 G HN 0.847 nan 8.290 nan 0.000 0.520 24 R N 0.677 121.141 120.500 -0.060 0.000 2.337 24 R HA 0.434 4.774 4.340 -0.001 0.000 0.319 24 R C -1.588 174.673 176.300 -0.064 0.000 0.954 24 R CA -0.639 55.425 56.100 -0.059 0.000 0.840 24 R CB 0.787 31.061 30.300 -0.045 0.000 1.164 24 R HN 0.203 nan 8.270 nan 0.000 0.472 25 D N 3.978 124.332 120.400 -0.077 0.000 2.408 25 D HA 0.160 4.800 4.640 -0.001 0.000 0.243 25 D C -0.394 175.866 176.300 -0.067 0.000 1.075 25 D CA -0.346 53.608 54.000 -0.077 0.000 0.832 25 D CB 1.625 42.365 40.800 -0.100 0.000 1.162 25 D HN 0.495 nan 8.370 nan 0.000 0.515 26 K N 2.469 122.836 120.400 -0.054 0.000 2.387 26 K HA 0.174 4.493 4.320 -0.001 0.000 0.203 26 K C 0.231 176.806 176.600 -0.041 0.000 1.030 26 K CA -0.360 55.900 56.287 -0.045 0.000 1.099 26 K CB 0.440 32.918 32.500 -0.037 0.000 0.863 26 K HN 0.437 nan 8.250 nan 0.000 0.529 27 N N 2.238 120.910 118.700 -0.046 0.000 2.479 27 N HA -0.074 4.666 4.740 -0.001 0.000 0.257 27 N C -0.187 175.299 175.510 -0.041 0.000 1.232 27 N CA -0.025 53.000 53.050 -0.041 0.000 0.920 27 N CB 0.508 38.968 38.487 -0.045 0.000 1.105 27 N HN 0.146 nan 8.380 nan 0.000 0.444 28 Q N 1.900 121.681 119.800 -0.032 0.000 2.286 28 Q HA 0.020 4.360 4.340 -0.001 0.000 0.290 28 Q C -1.047 174.932 176.000 -0.035 0.000 1.049 28 Q CA 0.059 55.845 55.803 -0.029 0.000 0.923 28 Q CB 0.600 29.326 28.738 -0.019 0.000 1.183 28 Q HN 0.260 nan 8.270 nan 0.000 0.383 29 V N 4.321 124.212 119.914 -0.037 0.000 2.481 29 V HA 0.391 4.511 4.120 -0.001 0.000 0.286 29 V C -0.243 175.833 176.094 -0.031 0.000 1.042 29 V CA -0.357 61.918 62.300 -0.042 0.000 0.928 29 V CB 1.622 33.416 31.823 -0.050 0.000 0.986 29 V HN 0.946 nan 8.190 nan 0.000 0.462 30 D N 1.279 121.660 120.400 -0.032 0.000 2.622 30 D HA 0.655 5.295 4.640 -0.001 0.000 0.255 30 D C -0.321 175.956 176.300 -0.038 0.000 1.246 30 D CA 0.941 54.925 54.000 -0.027 0.000 0.795 30 D CB 2.144 42.933 40.800 -0.017 0.000 1.369 30 D HN 1.056 nan 8.370 nan 0.000 0.425 31 G N 1.088 109.863 108.800 -0.041 0.000 2.663 31 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.686 31 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.686 31 G C 0.236 175.114 174.900 -0.037 0.000 1.246 31 G CA 0.078 45.142 45.100 -0.059 0.000 0.795 31 G HN 0.425 nan 8.290 nan 0.000 0.627 32 E N -1.258 118.919 120.200 -0.038 0.000 2.208 32 E HA 0.227 4.577 4.350 -0.001 0.000 0.193 32 E C 1.271 177.877 176.600 0.009 0.000 0.988 32 E CA 1.435 57.830 56.400 -0.008 0.000 0.828 32 E CB 0.253 29.948 29.700 -0.008 0.000 0.763 32 E HN 0.650 nan 8.360 nan 0.000 0.478 33 V N 1.745 121.651 119.914 -0.012 0.000 2.588 33 V HA 0.274 4.393 4.120 -0.001 0.000 0.304 33 V C -0.543 175.540 176.094 -0.018 0.000 1.042 33 V CA -1.053 61.250 62.300 0.005 0.000 0.877 33 V CB 1.845 33.671 31.823 0.005 0.000 0.996 33 V HN -0.047 nan 8.190 nan 0.000 0.425 34 Q N 2.700 122.496 119.800 -0.007 0.000 2.241 34 Q HA 0.565 4.905 4.340 -0.001 0.000 0.254 34 Q C -0.556 175.403 176.000 -0.069 0.000 0.917 34 Q CA -0.546 55.229 55.803 -0.046 0.000 0.919 34 Q CB 2.267 30.973 28.738 -0.053 0.000 1.237 34 Q HN 0.551 nan 8.270 nan 0.000 0.434 35 V N 3.903 123.755 119.914 -0.103 0.000 2.465 35 V HA 0.422 4.541 4.120 -0.001 0.000 0.279 35 V C 0.233 176.193 176.094 -0.224 0.000 1.045 35 V CA -0.408 61.806 62.300 -0.143 0.000 0.938 35 V CB 0.781 32.534 31.823 -0.117 0.000 0.986 35 V HN 0.534 nan 8.190 nan 0.000 0.467 36 L N 3.511 124.512 121.223 -0.372 0.000 2.370 36 L HA 0.726 5.066 4.340 -0.001 0.000 0.266 36 L C -0.259 176.202 176.870 -0.682 0.000 1.002 36 L CA -0.294 54.201 54.840 -0.575 0.000 0.818 36 L CB 2.332 43.875 42.059 -0.861 0.000 1.325 36 L HN 0.651 nan 8.230 nan 0.000 0.418 37 S N -0.090 115.319 115.700 -0.485 0.000 2.546 37 S HA 0.703 5.172 4.470 -0.001 0.000 0.272 37 S C -0.355 174.174 174.600 -0.119 0.000 1.140 37 S CA -0.409 57.627 58.200 -0.274 0.000 0.920 37 S CB 1.831 64.937 63.200 -0.157 0.000 1.083 37 S HN 0.790 nan 8.310 nan 0.000 0.476 38 T N 0.868 115.441 114.554 0.031 0.000 2.780 38 T HA 0.756 5.106 4.350 -0.001 0.000 0.263 38 T C 1.465 176.190 174.700 0.041 0.000 0.993 38 T CA 0.021 62.165 62.100 0.075 0.000 1.010 38 T CB 0.182 69.148 68.868 0.164 0.000 1.642 38 T HN 0.621 nan 8.240 nan 0.000 0.587 39 A N 0.430 123.276 122.820 0.043 0.000 1.929 39 A HA 0.113 4.432 4.320 -0.001 0.000 0.216 39 A C 2.356 179.960 177.584 0.034 0.000 1.176 39 A CA 1.903 53.957 52.037 0.027 0.000 0.628 39 A CB -1.382 17.631 19.000 0.022 0.000 0.816 39 A HN 1.012 nan 8.150 nan 0.000 0.444 40 T N -3.048 111.537 114.554 0.051 0.000 2.990 40 T HA 0.297 4.647 4.350 -0.001 0.000 0.250 40 T C 0.488 175.229 174.700 0.068 0.000 1.041 40 T CA 0.368 62.498 62.100 0.050 0.000 1.010 40 T CB -0.085 68.808 68.868 0.042 0.000 1.003 40 T HN 0.711 nan 8.240 nan 0.000 0.499 41 Q N -0.380 119.484 119.800 0.106 0.000 2.630 41 Q HA 0.688 5.027 4.340 -0.001 0.000 0.295 41 Q C -1.768 174.348 176.000 0.193 0.000 0.944 41 Q CA -0.999 54.890 55.803 0.144 0.000 0.766 41 Q CB 1.538 30.369 28.738 0.156 0.000 1.471 41 Q HN -0.006 nan 8.270 nan 0.000 0.416 42 S N 0.278 116.085 115.700 0.178 0.000 2.536 42 S HA 0.940 5.410 4.470 -0.001 0.000 0.298 42 S C -1.419 173.322 174.600 0.235 0.000 1.083 42 S CA -0.403 57.834 58.200 0.062 0.000 0.995 42 S CB 0.706 63.887 63.200 -0.032 0.000 1.058 42 S HN 0.525 nan 8.310 nan 0.000 0.488 43 F N 0.843 120.770 119.950 -0.039 0.000 3.215 43 F HA 0.705 5.232 4.527 -0.001 0.000 0.326 43 F C -1.836 173.954 175.800 -0.016 0.000 1.189 43 F CA -1.333 56.643 58.000 -0.040 0.000 0.905 43 F CB 0.563 39.518 39.000 -0.075 0.000 1.485 43 F HN 0.381 nan 8.300 nan 0.000 0.508 44 L N 1.065 122.411 121.223 0.204 0.000 2.323 44 L HA 0.937 5.277 4.340 -0.001 0.000 0.265 44 L C -0.722 176.270 176.870 0.204 0.000 1.012 44 L CA -1.311 53.593 54.840 0.106 0.000 0.820 44 L CB 1.939 44.061 42.059 0.105 0.000 1.334 44 L HN 0.988 nan 8.230 nan 0.000 0.427 45 A N 0.467 123.379 122.820 0.152 0.000 2.414 45 A HA 0.817 5.137 4.320 -0.001 0.000 0.306 45 A C -0.762 176.928 177.584 0.177 0.000 1.054 45 A CA -0.436 51.735 52.037 0.224 0.000 0.724 45 A CB 1.771 20.930 19.000 0.265 0.000 1.267 45 A HN 0.593 nan 8.150 nan 0.000 0.418 46 T N 1.139 115.829 114.554 0.227 0.000 2.779 46 T HA 0.341 4.690 4.350 -0.001 0.000 0.280 46 T C -0.515 174.329 174.700 0.241 0.000 0.987 46 T CA -0.198 62.019 62.100 0.195 0.000 0.966 46 T CB 0.907 69.884 68.868 0.182 0.000 0.933 46 T HN 0.775 nan 8.240 nan 0.000 0.442 47 C N 5.472 124.869 119.300 0.162 0.000 2.349 47 C HA 0.630 5.089 4.460 -0.001 0.000 0.348 47 C C -0.173 174.921 174.990 0.175 0.000 1.223 47 C CA -0.222 58.885 59.018 0.148 0.000 1.746 47 C CB -1.991 25.795 27.740 0.077 0.000 2.360 47 C HN 0.693 nan 8.230 nan 0.000 0.533 48 V N 7.615 127.696 119.914 0.277 0.000 2.483 48 V HA 0.454 4.574 4.120 -0.001 0.000 0.297 48 V C -0.110 176.133 176.094 0.248 0.000 1.027 48 V CA -0.667 61.785 62.300 0.253 0.000 0.855 48 V CB 1.541 33.541 31.823 0.295 0.000 0.995 48 V HN 0.898 nan 8.190 nan 0.000 0.424 49 N N 3.778 122.560 118.700 0.136 0.000 2.725 49 N HA -0.209 4.530 4.740 -0.001 0.000 0.251 49 N C 1.247 176.818 175.510 0.101 0.000 1.031 49 N CA 1.733 54.848 53.050 0.109 0.000 0.720 49 N CB -1.101 37.461 38.487 0.124 0.000 0.930 49 N HN 1.623 nan 8.380 nan 0.000 0.543 50 G N -3.302 105.540 108.800 0.071 0.000 2.212 50 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.266 50 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.266 50 G C 0.135 175.042 174.900 0.011 0.000 0.978 50 G CA 0.553 45.678 45.100 0.041 0.000 0.632 50 G HN 0.560 nan 8.290 nan 0.000 0.537 51 V N 0.199 120.106 119.914 -0.011 0.000 2.612 51 V HA 0.613 4.732 4.120 -0.001 0.000 0.301 51 V C 0.629 176.540 176.094 -0.305 0.000 1.046 51 V CA -0.376 61.779 62.300 -0.241 0.000 0.946 51 V CB 1.862 33.355 31.823 -0.550 0.000 1.003 51 V HN 0.543 nan 8.190 nan 0.000 0.459 52 C N 5.591 124.710 119.300 -0.302 0.000 2.258 52 C HA 0.601 5.061 4.460 -0.001 0.000 0.321 52 C C -0.661 174.301 174.990 -0.047 0.000 1.168 52 C CA -0.953 58.037 59.018 -0.047 0.000 1.531 52 C CB -1.210 26.609 27.740 0.131 0.000 2.095 52 C HN 0.847 nan 8.230 nan 0.000 0.449 53 W N 4.427 125.826 121.300 0.164 0.000 2.469 53 W HA 0.619 5.279 4.660 -0.001 0.000 0.320 53 W C 0.685 177.280 176.519 0.126 0.000 1.086 53 W CA -0.120 57.285 57.345 0.100 0.000 1.211 53 W CB 1.684 31.180 29.460 0.060 0.000 1.298 53 W HN 0.660 nan 8.180 nan 0.000 0.525 54 T N 0.455 115.208 114.554 0.332 0.000 2.626 54 T HA 0.553 4.903 4.350 -0.001 0.000 0.299 54 T C -1.251 173.517 174.700 0.113 0.000 1.181 54 T CA -0.647 61.604 62.100 0.250 0.000 1.053 54 T CB 0.475 69.566 68.868 0.372 0.000 1.566 54 T HN 0.364 nan 8.240 nan 0.000 0.486 55 V N 1.578 121.474 119.914 -0.030 0.000 2.472 55 V HA 0.535 4.654 4.120 -0.001 0.000 0.290 55 V C 0.990 176.948 176.094 -0.226 0.000 1.037 55 V CA -0.582 61.646 62.300 -0.121 0.000 0.908 55 V CB 0.832 32.504 31.823 -0.251 0.000 0.985 55 V HN 0.926 nan 8.190 nan 0.000 0.454 56 Y N 4.213 124.420 120.300 -0.155 0.000 2.207 56 Y HA -0.260 4.289 4.550 -0.001 0.000 0.287 56 Y C 2.563 178.361 175.900 -0.171 0.000 1.156 56 Y CA 2.630 60.646 58.100 -0.140 0.000 1.182 56 Y CB -0.187 38.239 38.460 -0.057 0.000 0.979 56 Y HN 0.938 nan 8.280 nan 0.000 0.521 57 H N -2.347 116.670 119.070 -0.088 0.000 2.545 57 H HA 0.056 4.611 4.556 -0.001 0.000 0.282 57 H C 1.869 176.989 175.328 -0.347 0.000 1.020 57 H CA 1.077 57.032 56.048 -0.154 0.000 1.243 57 H CB -0.418 29.292 29.762 -0.087 0.000 1.377 57 H HN 0.466 nan 8.280 nan 0.000 0.581 58 G N 0.420 108.645 108.800 -0.958 0.000 2.599 58 G HA2 0.133 4.092 3.960 -0.001 0.000 0.210 58 G HA3 0.133 4.092 3.960 -0.001 0.000 0.210 58 G C 1.837 176.118 174.900 -1.033 0.000 1.177 58 G CA 0.518 44.782 45.100 -1.394 0.000 0.835 58 G HN 0.513 nan 8.290 nan 0.000 0.575 59 A N 0.102 122.497 122.820 -0.708 0.000 2.016 59 A HA 0.459 4.779 4.320 -0.001 0.000 0.217 59 A C 2.052 179.483 177.584 -0.254 0.000 1.162 59 A CA 1.591 53.561 52.037 -0.112 0.000 0.662 59 A CB -0.898 18.151 19.000 0.081 0.000 0.812 59 A HN 1.668 nan 8.150 nan 0.000 0.450 60 G N -0.654 107.749 108.800 -0.662 0.000 2.614 60 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.303 60 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.303 60 G C 0.880 175.387 174.900 -0.656 0.000 1.270 60 G CA 0.594 45.087 45.100 -1.012 0.000 0.988 60 G HN 0.796 nan 8.290 nan 0.000 0.551 61 S N 1.150 116.717 115.700 -0.221 0.000 2.605 61 S HA 0.184 4.653 4.470 -0.001 0.000 0.217 61 S C 1.005 175.647 174.600 0.069 0.000 0.958 61 S CA 0.640 58.855 58.200 0.025 0.000 0.919 61 S CB 0.054 63.315 63.200 0.101 0.000 0.780 61 S HN 0.577 nan 8.310 nan 0.000 0.507 62 K N 2.691 123.140 120.400 0.081 0.000 2.336 62 K HA 0.125 4.444 4.320 -0.001 0.000 0.262 62 K C 0.814 177.607 176.600 0.323 0.000 0.992 62 K CA 0.059 56.443 56.287 0.161 0.000 0.927 62 K CB 0.174 32.763 32.500 0.148 0.000 0.956 62 K HN 0.249 nan 8.250 nan 0.000 0.495 63 T N -0.665 114.022 114.554 0.221 0.000 2.813 63 T HA 0.250 4.599 4.350 -0.001 0.000 0.297 63 T C -0.174 174.526 174.700 -0.000 0.000 1.036 63 T CA -0.929 61.292 62.100 0.202 0.000 1.044 63 T CB 0.560 69.461 68.868 0.056 0.000 0.993 63 T HN 0.314 nan 8.240 nan 0.000 0.535 64 L N 1.441 122.399 121.223 -0.442 0.000 2.307 64 L HA 0.698 5.037 4.340 -0.001 0.000 0.284 64 L C 0.185 176.798 176.870 -0.428 0.000 1.023 64 L CA -0.845 53.517 54.840 -0.797 0.000 0.810 64 L CB 0.541 41.579 42.059 -1.702 0.000 1.231 64 L HN 0.998 nan 8.230 nan 0.000 0.423 65 A N 3.591 126.224 122.820 -0.312 0.000 2.520 65 A HA 0.606 4.925 4.320 -0.001 0.000 0.245 65 A C 0.404 177.866 177.584 -0.203 0.000 1.072 65 A CA 0.577 52.493 52.037 -0.203 0.000 0.761 65 A CB -0.543 18.363 19.000 -0.157 0.000 1.004 65 A HN 1.071 nan 8.150 nan 0.000 0.499 66 G N 1.248 109.958 108.800 -0.150 0.000 2.694 66 G HA2 0.640 4.599 3.960 -0.001 0.000 0.290 66 G HA3 0.640 4.599 3.960 -0.001 0.000 0.290 66 G C -2.177 172.669 174.900 -0.090 0.000 1.386 66 G CA -0.751 44.271 45.100 -0.130 0.000 0.872 66 G HN 0.333 nan 8.290 nan 0.000 0.475 67 P HA -0.003 nan 4.420 nan 0.000 0.219 67 P C 0.827 178.099 177.300 -0.047 0.000 1.150 67 P CA 1.050 64.116 63.100 -0.057 0.000 0.814 67 P CB 0.456 32.126 31.700 -0.051 0.000 0.787 68 K N -0.081 120.291 120.400 -0.047 0.000 2.500 68 K HA 0.390 4.710 4.320 -0.001 0.000 0.206 68 K C 0.721 177.298 176.600 -0.039 0.000 1.034 68 K CA 0.114 56.379 56.287 -0.038 0.000 1.179 68 K CB 0.152 32.633 32.500 -0.032 0.000 0.884 68 K HN 0.178 nan 8.250 nan 0.000 0.493 69 G N 1.780 110.551 108.800 -0.048 0.000 2.566 69 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.599 69 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.599 69 G C -2.983 171.880 174.900 -0.062 0.000 1.292 69 G CA -1.363 43.709 45.100 -0.048 0.000 0.922 69 G HN -0.089 nan 8.290 nan 0.000 0.514 70 P HA 0.357 nan 4.420 nan 0.000 0.264 70 P C 0.024 177.290 177.300 -0.057 0.000 1.193 70 P CA 0.177 63.238 63.100 -0.065 0.000 0.763 70 P CB 0.305 31.985 31.700 -0.034 0.000 0.810 71 I N 2.745 123.256 120.570 -0.098 0.000 2.315 71 I HA 0.129 4.299 4.170 -0.001 0.000 0.291 71 I C 0.761 176.937 176.117 0.099 0.000 1.006 71 I CA -0.075 61.196 61.300 -0.047 0.000 1.265 71 I CB 0.802 38.716 38.000 -0.142 0.000 1.387 71 I HN 0.193 nan 8.210 nan 0.000 0.475 72 T N 6.084 120.717 114.554 0.132 0.000 2.884 72 T HA 0.116 4.465 4.350 -0.001 0.000 0.298 72 T C 0.110 174.966 174.700 0.260 0.000 0.998 72 T CA -0.491 61.713 62.100 0.173 0.000 1.124 72 T CB 0.379 69.286 68.868 0.065 0.000 0.931 72 T HN 0.494 nan 8.240 nan 0.000 0.531 73 Q N 2.331 122.248 119.800 0.195 0.000 2.315 73 Q HA 0.088 4.427 4.340 -0.001 0.000 0.289 73 Q C 1.267 177.189 176.000 -0.131 0.000 1.044 73 Q CA 0.142 55.878 55.803 -0.112 0.000 0.920 73 Q CB 0.427 28.999 28.738 -0.277 0.000 1.214 73 Q HN 0.747 nan 8.270 nan 0.000 0.392 74 M N -0.214 119.243 119.600 -0.238 0.000 2.371 74 M HA 0.245 4.724 4.480 -0.001 0.000 0.246 74 M C -0.974 174.854 176.300 -0.786 0.000 1.103 74 M CA 0.451 55.474 55.300 -0.461 0.000 1.010 74 M CB 0.674 32.964 32.600 -0.517 0.000 1.457 74 M HN 0.343 nan 8.290 nan 0.000 0.486 75 Y N 0.041 120.267 120.300 -0.123 0.000 2.401 75 Y HA 0.552 5.101 4.550 -0.001 0.000 0.330 75 Y C -0.977 174.899 175.900 -0.041 0.000 1.071 75 Y CA -1.085 56.995 58.100 -0.033 0.000 1.049 75 Y CB 2.229 40.723 38.460 0.056 0.000 1.239 75 Y HN -0.019 nan 8.280 nan 0.000 0.437 76 T N 2.687 117.330 114.554 0.147 0.000 3.187 76 T HA 0.249 4.598 4.350 -0.001 0.000 0.328 76 T C -1.114 173.611 174.700 0.041 0.000 0.951 76 T CA -0.857 61.290 62.100 0.079 0.000 1.049 76 T CB 0.503 69.397 68.868 0.044 0.000 1.015 76 T HN 0.640 nan 8.240 nan 0.000 0.461 77 N N 2.694 121.407 118.700 0.022 0.000 2.617 77 N HA 0.359 5.098 4.740 -0.001 0.000 0.263 77 N C 1.007 176.429 175.510 -0.147 0.000 1.074 77 N CA -0.434 52.589 53.050 -0.044 0.000 0.841 77 N CB 0.926 39.416 38.487 0.006 0.000 1.221 77 N HN 0.206 nan 8.380 nan 0.000 0.529 78 V N 1.998 121.728 119.914 -0.307 0.000 2.515 78 V HA -0.159 3.961 4.120 -0.001 0.000 0.250 78 V C 1.426 177.378 176.094 -0.237 0.000 1.058 78 V CA 1.381 63.380 62.300 -0.501 0.000 1.064 78 V CB -0.279 31.171 31.823 -0.622 0.000 0.675 78 V HN 0.670 nan 8.190 nan 0.000 0.461 79 D N -0.105 120.204 120.400 -0.152 0.000 2.123 79 D HA -0.129 4.510 4.640 -0.001 0.000 0.200 79 D C 2.269 178.527 176.300 -0.070 0.000 0.976 79 D CA 1.094 55.037 54.000 -0.096 0.000 0.831 79 D CB -0.143 40.611 40.800 -0.077 0.000 0.974 79 D HN 0.480 nan 8.370 nan 0.000 0.469 80 Q N 0.069 119.832 119.800 -0.063 0.000 2.451 80 Q HA -0.043 4.297 4.340 -0.001 0.000 0.206 80 Q C -0.208 175.786 176.000 -0.010 0.000 0.947 80 Q CA 0.165 55.942 55.803 -0.043 0.000 0.937 80 Q CB 0.409 29.118 28.738 -0.049 0.000 1.025 80 Q HN 0.082 nan 8.270 nan 0.000 0.511 81 D N -0.053 120.347 120.400 0.001 0.000 2.800 81 D HA -0.178 4.462 4.640 -0.001 0.000 0.232 81 D C -1.478 174.888 176.300 0.109 0.000 1.137 81 D CA 0.381 54.436 54.000 0.091 0.000 0.718 81 D CB -0.976 39.894 40.800 0.117 0.000 1.084 81 D HN 0.120 nan 8.370 nan 0.000 0.432 82 L N 0.382 121.658 121.223 0.087 0.000 2.341 82 L HA 0.721 5.061 4.340 -0.001 0.000 0.278 82 L C -0.560 176.412 176.870 0.170 0.000 1.005 82 L CA -0.851 54.061 54.840 0.120 0.000 0.818 82 L CB 1.938 44.035 42.059 0.064 0.000 1.259 82 L HN 0.060 nan 8.230 nan 0.000 0.418 83 V N 1.334 121.342 119.914 0.156 0.000 2.925 83 V HA 1.075 5.194 4.120 -0.001 0.000 0.311 83 V C -0.355 175.704 176.094 -0.059 0.000 1.104 83 V CA -0.117 62.189 62.300 0.010 0.000 0.954 83 V CB 1.506 33.179 31.823 -0.251 0.000 1.022 83 V HN 0.941 nan 8.190 nan 0.000 0.427 84 G N 2.631 111.251 108.800 -0.299 0.000 2.638 84 G HA2 0.656 4.615 3.960 -0.001 0.000 0.302 84 G HA3 0.656 4.615 3.960 -0.001 0.000 0.302 84 G C -1.396 173.178 174.900 -0.544 0.000 1.365 84 G CA -0.653 44.046 45.100 -0.669 0.000 0.987 84 G HN 0.750 nan 8.290 nan 0.000 0.495 85 W N 1.072 122.228 121.300 -0.240 0.000 2.639 85 W HA 0.392 5.052 4.660 -0.001 0.000 0.347 85 W C -2.110 174.291 176.519 -0.197 0.000 1.067 85 W CA -2.290 54.953 57.345 -0.171 0.000 1.218 85 W CB 2.008 31.404 29.460 -0.106 0.000 1.393 85 W HN 0.282 nan 8.180 nan 0.000 0.557 86 P HA 0.066 nan 4.420 nan 0.000 0.262 86 P C -0.149 177.167 177.300 0.027 0.000 1.199 86 P CA 0.369 63.483 63.100 0.024 0.000 0.763 86 P CB 0.266 31.973 31.700 0.012 0.000 0.790 87 A N 7.082 129.903 122.820 0.002 0.000 2.488 87 A HA 0.354 4.673 4.320 -0.001 0.000 0.249 87 A C -1.452 176.122 177.584 -0.018 0.000 1.083 87 A CA -0.924 51.111 52.037 -0.003 0.000 0.768 87 A CB -1.114 17.886 19.000 0.000 0.000 1.017 87 A HN 0.454 nan 8.150 nan 0.000 0.496 88 P HA 0.256 nan 4.420 nan 0.000 0.271 88 P C -2.720 174.560 177.300 -0.034 0.000 1.244 88 P CA -1.262 61.809 63.100 -0.049 0.000 0.793 88 P CB -0.691 30.961 31.700 -0.079 0.000 0.984 89 P HA 0.203 nan 4.420 nan 0.000 0.266 89 P C 0.853 178.138 177.300 -0.025 0.000 1.215 89 P CA 0.933 64.019 63.100 -0.024 0.000 0.763 89 P CB -0.096 31.590 31.700 -0.024 0.000 0.806 90 G N 2.363 111.152 108.800 -0.018 0.000 2.284 90 G HA2 -0.097 3.862 3.960 -0.001 0.000 0.201 90 G HA3 -0.097 3.862 3.960 -0.001 0.000 0.201 90 G C 0.337 175.227 174.900 -0.017 0.000 0.998 90 G CA -0.120 44.970 45.100 -0.018 0.000 0.651 90 G HN 0.808 nan 8.290 nan 0.000 0.489 91 A N 1.358 124.168 122.820 -0.017 0.000 2.492 91 A HA 0.610 4.929 4.320 -0.001 0.000 0.254 91 A C 0.812 178.394 177.584 -0.002 0.000 1.091 91 A CA 0.054 52.084 52.037 -0.011 0.000 0.768 91 A CB 0.028 19.024 19.000 -0.007 0.000 1.028 91 A HN 0.480 nan 8.150 nan 0.000 0.498 92 R N 2.632 123.130 120.500 -0.004 0.000 2.351 92 R HA 0.185 4.524 4.340 -0.001 0.000 0.318 92 R C 0.050 176.357 176.300 0.013 0.000 1.055 92 R CA 0.083 56.184 56.100 0.001 0.000 0.968 92 R CB 0.553 30.849 30.300 -0.007 0.000 0.974 92 R HN 0.607 nan 8.270 nan 0.000 0.439 93 S N 3.863 119.572 115.700 0.017 0.000 2.513 93 S HA 0.336 4.805 4.470 -0.001 0.000 0.276 93 S C 0.140 174.753 174.600 0.020 0.000 1.254 93 S CA -0.565 57.653 58.200 0.029 0.000 1.053 93 S CB 0.511 63.728 63.200 0.029 0.000 0.958 93 S HN 0.401 nan 8.310 nan 0.000 0.491 94 M N 2.899 122.519 119.600 0.033 0.000 2.444 94 M HA 0.341 4.820 4.480 -0.001 0.000 0.319 94 M C -0.122 176.162 176.300 -0.027 0.000 1.183 94 M CA -0.517 54.788 55.300 0.010 0.000 1.032 94 M CB 1.739 34.360 32.600 0.036 0.000 1.569 94 M HN 0.449 nan 8.290 nan 0.000 0.468 95 T N 2.214 116.696 114.554 -0.120 0.000 2.794 95 T HA 0.429 4.778 4.350 -0.001 0.000 0.280 95 T C -2.513 172.063 174.700 -0.206 0.000 0.987 95 T CA -1.338 60.619 62.100 -0.238 0.000 0.993 95 T CB 1.073 69.629 68.868 -0.520 0.000 0.939 95 T HN 0.303 nan 8.240 nan 0.000 0.449 96 P HA 0.129 nan 4.420 nan 0.000 0.268 96 P C -0.291 177.028 177.300 0.033 0.000 1.204 96 P CA -0.528 62.558 63.100 -0.024 0.000 0.768 96 P CB 0.315 32.003 31.700 -0.019 0.000 0.842 97 c N 3.647 122.309 118.600 0.103 0.000 2.514 97 c HA 0.317 4.886 4.570 -0.001 0.000 0.392 97 c C 1.658 175.804 174.090 0.094 0.000 1.294 97 c CA 0.580 57.005 56.329 0.160 0.000 1.957 97 c CB -0.988 41.596 42.510 0.123 0.000 2.541 97 c HN 0.770 nan 8.230 nan 0.000 0.569 98 T N 0.576 115.190 114.554 0.100 0.000 2.959 98 T HA -0.020 4.329 4.350 -0.001 0.000 0.254 98 T C 1.559 176.287 174.700 0.047 0.000 1.003 98 T CA 0.721 62.858 62.100 0.061 0.000 0.950 98 T CB -0.744 68.157 68.868 0.054 0.000 1.090 98 T HN 0.948 nan 8.240 nan 0.000 0.503 99 C N 2.053 121.381 119.300 0.047 0.000 2.430 99 C HA 0.495 4.955 4.460 -0.001 0.000 0.288 99 C C 2.354 177.355 174.990 0.019 0.000 1.448 99 C CA -0.275 58.758 59.018 0.026 0.000 1.784 99 C CB -1.843 25.901 27.740 0.008 0.000 1.776 99 C HN 0.957 nan 8.230 nan 0.000 0.547 100 G N 0.649 109.464 108.800 0.024 0.000 2.147 100 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.244 100 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.244 100 G C 0.175 175.084 174.900 0.015 0.000 1.005 100 G CA 0.541 45.654 45.100 0.022 0.000 0.713 100 G HN 1.015 nan 8.290 nan 0.000 0.515 101 S N -0.061 115.645 115.700 0.011 0.000 2.562 101 S HA 0.500 4.969 4.470 -0.001 0.000 0.281 101 S C 1.594 176.194 174.600 0.000 0.000 1.333 101 S CA 0.804 59.005 58.200 0.003 0.000 1.052 101 S CB 0.705 63.906 63.200 0.001 0.000 0.884 101 S HN 1.425 nan 8.310 nan 0.000 0.506 102 S N 2.278 117.973 115.700 -0.009 0.000 2.554 102 S HA 0.236 4.706 4.470 -0.001 0.000 0.226 102 S C -0.525 174.045 174.600 -0.050 0.000 0.980 102 S CA -0.558 57.634 58.200 -0.014 0.000 0.939 102 S CB 0.041 63.238 63.200 -0.004 0.000 0.832 102 S HN 0.655 nan 8.310 nan 0.000 0.486 103 D N 2.605 122.966 120.400 -0.064 0.000 2.411 103 D HA 0.468 5.107 4.640 -0.001 0.000 0.225 103 D C -0.239 175.948 176.300 -0.188 0.000 1.156 103 D CA -0.010 53.911 54.000 -0.132 0.000 0.874 103 D CB 1.136 41.877 40.800 -0.098 0.000 1.034 103 D HN 0.365 nan 8.370 nan 0.000 0.502 104 L N 1.493 122.547 121.223 -0.282 0.000 2.286 104 L HA 0.552 4.891 4.340 -0.001 0.000 0.265 104 L C -0.746 175.836 176.870 -0.481 0.000 1.012 104 L CA -1.171 53.523 54.840 -0.245 0.000 0.818 104 L CB 1.242 43.189 42.059 -0.186 0.000 1.337 104 L HN 0.207 nan 8.230 nan 0.000 0.438 105 Y N 0.808 121.057 120.300 -0.085 0.000 2.442 105 Y HA 0.515 5.065 4.550 -0.001 0.000 0.344 105 Y C -0.620 175.224 175.900 -0.093 0.000 0.976 105 Y CA -0.741 57.317 58.100 -0.069 0.000 1.040 105 Y CB 2.192 40.627 38.460 -0.042 0.000 1.228 105 Y HN 0.244 nan 8.280 nan 0.000 0.451 106 L N 3.989 125.235 121.223 0.039 0.000 2.272 106 L HA 0.666 5.006 4.340 -0.001 0.000 0.289 106 L C -1.177 175.718 176.870 0.042 0.000 1.032 106 L CA -0.652 54.173 54.840 -0.026 0.000 0.810 106 L CB 1.059 43.031 42.059 -0.145 0.000 1.205 106 L HN 0.447 nan 8.230 nan 0.000 0.422 107 V N 4.599 124.540 119.914 0.045 0.000 2.406 107 V HA 0.433 4.553 4.120 -0.001 0.000 0.272 107 V C 0.706 176.837 176.094 0.062 0.000 1.043 107 V CA -0.139 62.195 62.300 0.057 0.000 0.915 107 V CB 0.938 32.784 31.823 0.039 0.000 0.988 107 V HN 0.942 nan 8.190 nan 0.000 0.466 108 T N 2.296 116.892 114.554 0.070 0.000 2.912 108 T HA 0.354 4.704 4.350 -0.001 0.000 0.280 108 T C 1.211 175.888 174.700 -0.039 0.000 0.989 108 T CA -0.626 61.497 62.100 0.038 0.000 0.995 108 T CB 1.071 69.968 68.868 0.048 0.000 1.077 108 T HN 0.721 nan 8.240 nan 0.000 0.531 109 R N 0.081 120.476 120.500 -0.174 0.000 2.241 109 R HA -0.097 4.243 4.340 -0.001 0.000 0.224 109 R C 1.019 177.150 176.300 -0.281 0.000 1.101 109 R CA 1.200 57.154 56.100 -0.245 0.000 0.995 109 R CB -0.720 29.387 30.300 -0.322 0.000 0.870 109 R HN 0.742 nan 8.270 nan 0.000 0.463 110 H N 0.684 119.728 119.070 -0.044 0.000 2.533 110 H HA 0.269 4.824 4.556 -0.001 0.000 0.271 110 H C 0.897 176.248 175.328 0.038 0.000 1.000 110 H CA 0.456 56.502 56.048 -0.003 0.000 1.149 110 H CB 0.433 30.195 29.762 0.001 0.000 1.375 110 H HN 0.419 nan 8.280 nan 0.000 0.582 111 A N 1.339 124.215 122.820 0.094 0.000 2.799 111 A HA -0.209 4.110 4.320 -0.001 0.000 0.287 111 A C -0.324 177.335 177.584 0.125 0.000 1.484 111 A CA 0.829 52.916 52.037 0.084 0.000 0.813 111 A CB -1.718 17.328 19.000 0.076 0.000 1.009 111 A HN 0.364 nan 8.150 nan 0.000 0.545 112 D N -0.896 119.608 120.400 0.173 0.000 2.283 112 D HA 0.513 5.153 4.640 -0.001 0.000 0.248 112 D C 0.129 176.516 176.300 0.146 0.000 1.072 112 D CA 0.008 54.117 54.000 0.181 0.000 0.929 112 D CB 1.519 42.490 40.800 0.285 0.000 1.182 112 D HN 0.265 nan 8.370 nan 0.000 0.433 113 V N 3.083 123.075 119.914 0.129 0.000 2.305 113 V HA 0.278 4.397 4.120 -0.001 0.000 0.275 113 V C 0.197 176.402 176.094 0.184 0.000 1.020 113 V CA -0.732 61.648 62.300 0.133 0.000 0.811 113 V CB 0.380 32.246 31.823 0.072 0.000 1.031 113 V HN 0.361 nan 8.190 nan 0.000 0.439 114 I N 2.415 123.081 120.570 0.159 0.000 2.412 114 I HA 0.694 4.864 4.170 -0.001 0.000 0.296 114 I C -2.670 173.467 176.117 0.033 0.000 0.987 114 I CA -2.769 58.592 61.300 0.102 0.000 1.180 114 I CB 2.076 40.122 38.000 0.076 0.000 1.340 114 I HN 0.281 nan 8.210 nan 0.000 0.455 115 P HA 0.157 nan 4.420 nan 0.000 0.267 115 P C -0.779 176.411 177.300 -0.182 0.000 1.209 115 P CA -0.003 62.964 63.100 -0.222 0.000 0.763 115 P CB 0.975 32.572 31.700 -0.171 0.000 0.816 116 V N 4.933 124.704 119.914 -0.238 0.000 2.656 116 V HA 0.414 4.533 4.120 -0.001 0.000 0.307 116 V C 0.268 176.268 176.094 -0.158 0.000 1.051 116 V CA -0.759 61.445 62.300 -0.159 0.000 0.893 116 V CB 2.340 34.074 31.823 -0.149 0.000 0.999 116 V HN 0.432 nan 8.190 nan 0.000 0.426 117 R N 3.657 124.101 120.500 -0.094 0.000 2.229 117 R HA 0.404 4.743 4.340 -0.001 0.000 0.328 117 R C -0.064 176.227 176.300 -0.015 0.000 1.009 117 R CA -0.650 55.410 56.100 -0.066 0.000 0.864 117 R CB 0.917 31.187 30.300 -0.049 0.000 1.085 117 R HN 0.700 nan 8.270 nan 0.000 0.453 118 R N 3.330 123.830 120.500 0.000 0.000 2.442 118 R HA 0.066 4.405 4.340 -0.001 0.000 0.291 118 R C 0.386 176.721 176.300 0.059 0.000 1.069 118 R CA 0.081 56.224 56.100 0.072 0.000 1.022 118 R CB 0.616 30.967 30.300 0.085 0.000 0.976 118 R HN 0.545 nan 8.270 nan 0.000 0.443 119 R N 2.270 122.814 120.500 0.073 0.000 2.446 119 R HA 0.253 4.593 4.340 -0.001 0.000 0.254 119 R C 0.352 176.667 176.300 0.025 0.000 0.918 119 R CA 0.315 56.437 56.100 0.037 0.000 1.069 119 R CB 1.627 31.943 30.300 0.028 0.000 1.194 119 R HN 0.807 nan 8.270 nan 0.000 0.534 120 G N -0.435 108.386 108.800 0.034 0.000 2.554 120 G HA2 0.102 4.061 3.960 -0.001 0.000 0.306 120 G HA3 0.102 4.061 3.960 -0.001 0.000 0.306 120 G C -0.515 174.378 174.900 -0.012 0.000 1.320 120 G CA -0.474 44.624 45.100 -0.004 0.000 0.800 120 G HN -0.224 nan 8.290 nan 0.000 0.481 121 D N -0.165 120.199 120.400 -0.059 0.000 2.149 121 D HA -0.104 4.535 4.640 -0.001 0.000 0.198 121 D C 2.236 178.369 176.300 -0.277 0.000 0.990 121 D CA 2.194 56.146 54.000 -0.080 0.000 0.839 121 D CB 0.176 40.926 40.800 -0.083 0.000 0.948 121 D HN 0.437 nan 8.370 nan 0.000 0.460 122 S N -1.260 114.165 115.700 -0.459 0.000 2.846 122 S HA 0.270 4.740 4.470 -0.001 0.000 0.249 122 S C 0.288 174.312 174.600 -0.960 0.000 1.028 122 S CA -0.691 56.934 58.200 -0.959 0.000 1.043 122 S CB 1.009 63.906 63.200 -0.506 0.000 0.990 122 S HN -0.004 nan 8.310 nan 0.000 0.564 123 R N -0.286 119.930 120.500 -0.474 0.000 2.725 123 R HA 0.720 5.059 4.340 -0.001 0.000 0.277 123 R C -0.872 175.554 176.300 0.210 0.000 0.987 123 R CA -0.169 55.890 56.100 -0.069 0.000 0.901 123 R CB 1.780 32.050 30.300 -0.050 0.000 1.207 123 R HN 0.306 nan 8.270 nan 0.000 0.463 124 G N 0.878 109.817 108.800 0.231 0.000 2.759 124 G HA2 0.351 4.310 3.960 -0.001 0.000 0.297 124 G HA3 0.351 4.310 3.960 -0.001 0.000 0.297 124 G C -1.430 173.518 174.900 0.081 0.000 1.434 124 G CA -0.676 44.525 45.100 0.169 0.000 0.980 124 G HN 0.618 nan 8.290 nan 0.000 0.531 125 S N 1.150 116.871 115.700 0.034 0.000 2.554 125 S HA 0.651 5.120 4.470 -0.001 0.000 0.278 125 S C 0.164 174.755 174.600 -0.015 0.000 1.242 125 S CA -0.760 57.447 58.200 0.012 0.000 1.051 125 S CB 1.365 64.567 63.200 0.003 0.000 0.986 125 S HN 0.562 nan 8.310 nan 0.000 0.502 126 L N 3.416 124.629 121.223 -0.017 0.000 2.360 126 L HA 0.145 4.484 4.340 -0.001 0.000 0.276 126 L C 1.040 177.889 176.870 -0.035 0.000 1.121 126 L CA -0.828 53.991 54.840 -0.035 0.000 0.845 126 L CB 0.479 42.523 42.059 -0.024 0.000 1.143 126 L HN 0.674 nan 8.230 nan 0.000 0.452 127 L N 1.784 122.977 121.223 -0.050 0.000 2.093 127 L HA -0.048 4.291 4.340 -0.001 0.000 0.208 127 L C 0.995 177.842 176.870 -0.038 0.000 1.085 127 L CA 1.231 56.043 54.840 -0.046 0.000 0.755 127 L CB -0.765 41.259 42.059 -0.059 0.000 0.904 127 L HN 0.663 nan 8.230 nan 0.000 0.435 128 S N -0.745 114.930 115.700 -0.041 0.000 2.552 128 S HA 0.577 5.046 4.470 -0.001 0.000 0.314 128 S C -2.498 172.077 174.600 -0.042 0.000 1.099 128 S CA -1.530 56.645 58.200 -0.041 0.000 1.070 128 S CB 1.619 64.789 63.200 -0.049 0.000 0.998 128 S HN -0.082 nan 8.310 nan 0.000 0.474 129 P HA 0.274 nan 4.420 nan 0.000 0.268 129 P C -0.504 176.773 177.300 -0.038 0.000 1.208 129 P CA -0.295 62.794 63.100 -0.019 0.000 0.777 129 P CB 0.440 32.136 31.700 -0.008 0.000 0.875 130 R N 2.073 122.564 120.500 -0.014 0.000 2.807 130 R HA 0.534 4.873 4.340 -0.001 0.000 0.276 130 R C -2.644 173.683 176.300 0.045 0.000 0.979 130 R CA -2.783 53.296 56.100 -0.035 0.000 0.928 130 R CB -0.175 30.103 30.300 -0.036 0.000 1.191 130 R HN 0.239 nan 8.270 nan 0.000 0.471 131 P HA -0.010 nan 4.420 nan 0.000 0.266 131 P C 1.000 178.405 177.300 0.176 0.000 1.195 131 P CA -0.069 63.092 63.100 0.101 0.000 0.768 131 P CB 0.570 32.328 31.700 0.097 0.000 0.838 132 V N 2.336 122.338 119.914 0.146 0.000 2.392 132 V HA -0.262 3.857 4.120 -0.001 0.000 0.249 132 V C 2.243 178.446 176.094 0.182 0.000 1.059 132 V CA 2.737 65.136 62.300 0.165 0.000 1.051 132 V CB -1.408 30.485 31.823 0.118 0.000 0.658 132 V HN 0.700 nan 8.190 nan 0.000 0.455 133 S N -0.620 115.178 115.700 0.162 0.000 2.423 133 S HA -0.273 4.196 4.470 -0.001 0.000 0.231 133 S C 1.938 176.661 174.600 0.204 0.000 1.014 133 S CA 1.605 59.898 58.200 0.155 0.000 0.965 133 S CB -0.791 62.484 63.200 0.125 0.000 0.785 133 S HN 0.684 nan 8.310 nan 0.000 0.495 134 Y N 2.049 122.424 120.300 0.124 0.000 2.242 134 Y HA 0.039 4.588 4.550 -0.001 0.000 0.291 134 Y C 1.863 177.930 175.900 0.278 0.000 1.137 134 Y CA 1.072 59.266 58.100 0.156 0.000 1.181 134 Y CB -0.189 38.307 38.460 0.061 0.000 0.989 134 Y HN 0.164 nan 8.280 nan 0.000 0.527 135 L N 0.483 121.844 121.223 0.231 0.000 2.270 135 L HA 0.005 4.345 4.340 -0.001 0.000 0.210 135 L C 0.889 177.885 176.870 0.211 0.000 1.104 135 L CA 0.832 55.816 54.840 0.239 0.000 0.804 135 L CB -1.470 40.832 42.059 0.405 0.000 0.937 135 L HN 0.053 nan 8.230 nan 0.000 0.450 136 K N 0.639 121.134 120.400 0.159 0.000 2.484 136 K HA 0.298 4.618 4.320 -0.001 0.000 0.280 136 K C 1.141 177.785 176.600 0.075 0.000 1.013 136 K CA 1.040 57.396 56.287 0.114 0.000 1.029 136 K CB 0.047 32.609 32.500 0.103 0.000 0.902 136 K HN 0.319 nan 8.250 nan 0.000 0.481 137 G N 2.033 110.879 108.800 0.077 0.000 2.175 137 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.244 137 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.244 137 G C 0.744 175.678 174.900 0.057 0.000 0.982 137 G CA 0.472 45.611 45.100 0.064 0.000 0.641 137 G HN 0.537 nan 8.290 nan 0.000 0.527 138 S N 0.296 116.053 115.700 0.096 0.000 2.540 138 S HA 0.367 4.837 4.470 -0.001 0.000 0.218 138 S C 1.358 176.101 174.600 0.239 0.000 0.977 138 S CA 0.661 58.963 58.200 0.170 0.000 0.918 138 S CB 0.260 63.604 63.200 0.240 0.000 0.806 138 S HN 1.438 nan 8.310 nan 0.000 0.496 139 S N 0.830 116.545 115.700 0.025 0.000 2.563 139 S HA 0.425 4.894 4.470 -0.001 0.000 0.284 139 S C 1.421 176.080 174.600 0.100 0.000 1.331 139 S CA 0.423 58.560 58.200 -0.105 0.000 1.047 139 S CB 0.532 63.642 63.200 -0.149 0.000 0.859 139 S HN 0.733 nan 8.310 nan 0.000 0.514 140 G N 1.792 110.672 108.800 0.133 0.000 2.253 140 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.251 140 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.251 140 G C 0.547 175.574 174.900 0.211 0.000 0.998 140 G CA 0.038 45.254 45.100 0.193 0.000 0.621 140 G HN 1.540 nan 8.290 nan 0.000 0.524 141 G N 1.375 110.318 108.800 0.238 0.000 2.491 141 G HA2 0.538 4.498 3.960 -0.001 0.000 0.242 141 G HA3 0.538 4.498 3.960 -0.001 0.000 0.242 141 G C -1.734 173.273 174.900 0.178 0.000 1.266 141 G CA -0.103 45.117 45.100 0.200 0.000 0.844 141 G HN 0.348 nan 8.290 nan 0.000 0.571 142 P HA 0.240 nan 4.420 nan 0.000 0.279 142 P C -0.748 176.555 177.300 0.006 0.000 1.239 142 P CA -0.458 62.679 63.100 0.061 0.000 0.789 142 P CB 1.507 33.239 31.700 0.055 0.000 0.933 143 L N 3.681 124.857 121.223 -0.079 0.000 2.275 143 L HA 0.383 4.722 4.340 -0.001 0.000 0.288 143 L C 0.429 177.244 176.870 -0.093 0.000 1.046 143 L CA -0.183 54.557 54.840 -0.166 0.000 0.805 143 L CB 0.643 42.419 42.059 -0.470 0.000 1.193 143 L HN 0.217 nan 8.230 nan 0.000 0.426 144 L N 1.919 123.142 121.223 -0.001 0.000 2.334 144 L HA 0.543 4.883 4.340 -0.001 0.000 0.273 144 L C -0.266 176.666 176.870 0.103 0.000 1.013 144 L CA -0.708 54.169 54.840 0.062 0.000 0.816 144 L CB 1.888 43.998 42.059 0.084 0.000 1.278 144 L HN 0.598 nan 8.230 nan 0.000 0.431 145 c N 2.167 120.814 118.600 0.078 0.000 2.580 145 c HA 0.155 4.724 4.570 -0.001 0.000 0.371 145 c C -0.756 173.408 174.090 0.124 0.000 1.308 145 c CA -0.552 55.824 56.329 0.078 0.000 2.428 145 c CB 0.619 43.142 42.510 0.021 0.000 2.529 145 c HN 0.657 nan 8.230 nan 0.000 0.657 146 P HA -0.114 nan 4.420 nan 0.000 0.220 146 P C 1.370 178.655 177.300 -0.025 0.000 1.144 146 P CA 1.701 64.893 63.100 0.154 0.000 0.800 146 P CB -0.078 31.705 31.700 0.138 0.000 0.772 147 S N -2.055 113.590 115.700 -0.091 0.000 2.527 147 S HA 0.188 4.658 4.470 -0.001 0.000 0.222 147 S C 1.682 176.193 174.600 -0.150 0.000 0.985 147 S CA 0.654 58.736 58.200 -0.197 0.000 0.921 147 S CB -1.159 61.779 63.200 -0.437 0.000 0.772 147 S HN 0.273 nan 8.310 nan 0.000 0.529 148 G N 0.598 109.359 108.800 -0.065 0.000 2.141 148 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.231 148 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.231 148 G C -0.098 174.905 174.900 0.171 0.000 0.984 148 G CA 0.106 45.218 45.100 0.020 0.000 0.660 148 G HN 0.735 nan 8.290 nan 0.000 0.525 149 H N -0.884 118.188 119.070 0.004 0.000 2.505 149 H HA 0.506 5.062 4.556 -0.001 0.000 0.355 149 H C 0.107 175.437 175.328 0.004 0.000 1.179 149 H CA -0.688 55.364 56.048 0.007 0.000 1.343 149 H CB 1.795 31.563 29.762 0.010 0.000 1.501 149 H HN 0.092 nan 8.280 nan 0.000 0.569 150 V N 2.849 122.835 119.914 0.120 0.000 2.439 150 V HA -0.019 4.101 4.120 -0.001 0.000 0.282 150 V C 1.218 177.327 176.094 0.025 0.000 1.039 150 V CA -0.242 62.087 62.300 0.049 0.000 0.913 150 V CB 1.269 33.112 31.823 0.033 0.000 0.983 150 V HN 0.735 nan 8.190 nan 0.000 0.460 151 V N 1.505 121.407 119.914 -0.021 0.000 3.565 151 V HA 0.756 4.875 4.120 -0.001 0.000 0.260 151 V C 0.708 176.804 176.094 0.004 0.000 1.231 151 V CA 1.104 63.393 62.300 -0.017 0.000 1.100 151 V CB 0.002 31.789 31.823 -0.060 0.000 0.807 151 V HN 1.114 nan 8.190 nan 0.000 0.454 152 G N 0.510 109.277 108.800 -0.054 0.000 2.320 152 G HA2 0.506 4.466 3.960 -0.001 0.000 0.296 152 G HA3 0.506 4.466 3.960 -0.001 0.000 0.296 152 G C -1.629 173.294 174.900 0.038 0.000 1.306 152 G CA -0.339 44.791 45.100 0.051 0.000 0.836 152 G HN 0.924 nan 8.290 nan 0.000 0.517 153 I N -2.522 118.138 120.570 0.150 0.000 2.608 153 I HA 0.797 4.967 4.170 -0.001 0.000 0.295 153 I C -0.753 175.557 176.117 0.322 0.000 1.049 153 I CA -1.214 60.196 61.300 0.184 0.000 1.063 153 I CB 2.249 40.345 38.000 0.160 0.000 1.248 153 I HN 0.401 nan 8.210 nan 0.000 0.424 154 F N 5.412 125.443 119.950 0.136 0.000 2.543 154 F HA 0.331 4.858 4.527 -0.001 0.000 0.375 154 F C 0.962 176.868 175.800 0.177 0.000 1.075 154 F CA -0.198 57.904 58.000 0.169 0.000 1.225 154 F CB 0.755 39.828 39.000 0.122 0.000 1.099 154 F HN 0.749 nan 8.300 nan 0.000 0.561 155 R N 3.552 124.121 120.500 0.116 0.000 2.243 155 R HA 0.613 4.953 4.340 -0.001 0.000 0.193 155 R C -0.758 175.385 176.300 -0.262 0.000 0.933 155 R CA 0.681 56.742 56.100 -0.065 0.000 1.105 155 R CB 0.412 30.751 30.300 0.064 0.000 1.169 155 R HN 0.685 nan 8.270 nan 0.000 0.599 156 A N 0.101 122.821 122.820 -0.167 0.000 2.612 156 A HA 0.748 5.068 4.320 -0.001 0.000 0.293 156 A C -1.745 175.974 177.584 0.225 0.000 1.075 156 A CA -0.463 51.517 52.037 -0.095 0.000 0.680 156 A CB 1.535 20.502 19.000 -0.056 0.000 1.279 156 A HN 0.275 nan 8.150 nan 0.000 0.411 157 A N 0.293 123.228 122.820 0.192 0.000 2.317 157 A HA 0.659 4.978 4.320 -0.001 0.000 0.327 157 A C -0.597 177.076 177.584 0.147 0.000 1.178 157 A CA -0.459 51.746 52.037 0.279 0.000 0.817 157 A CB 0.898 20.071 19.000 0.288 0.000 1.189 157 A HN 1.402 nan 8.150 nan 0.000 0.489 158 V N 2.388 122.381 119.914 0.131 0.000 2.368 158 V HA 0.380 4.500 4.120 -0.001 0.000 0.266 158 V C 0.282 176.419 176.094 0.071 0.000 1.045 158 V CA -0.297 62.050 62.300 0.079 0.000 0.899 158 V CB -0.430 31.431 31.823 0.063 0.000 1.006 158 V HN 1.106 nan 8.190 nan 0.000 0.470 159 C N 2.553 121.888 119.300 0.058 0.000 2.802 159 C HA 0.946 5.406 4.460 -0.001 0.000 0.307 159 C C -0.098 174.914 174.990 0.037 0.000 1.222 159 C CA -0.450 58.600 59.018 0.054 0.000 1.580 159 C CB 1.569 29.349 27.740 0.066 0.000 2.119 159 C HN 0.693 nan 8.230 nan 0.000 0.479 160 T N 2.702 117.276 114.554 0.033 0.000 2.881 160 T HA 0.622 4.971 4.350 -0.001 0.000 0.290 160 T C -0.280 174.435 174.700 0.025 0.000 1.000 160 T CA -0.536 61.579 62.100 0.025 0.000 0.978 160 T CB 1.034 69.913 68.868 0.019 0.000 0.997 160 T HN 0.894 nan 8.240 nan 0.000 0.443 161 R N 1.584 122.098 120.500 0.023 0.000 3.416 161 R HA -0.228 4.111 4.340 -0.001 0.000 0.263 161 R C 1.085 177.402 176.300 0.028 0.000 1.053 161 R CA 0.863 56.976 56.100 0.022 0.000 0.705 161 R CB -2.448 27.863 30.300 0.018 0.000 1.124 161 R HN 1.551 nan 8.270 nan 0.000 0.444 162 G N -1.837 106.985 108.800 0.036 0.000 2.162 162 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.260 162 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.260 162 G C 0.110 175.042 174.900 0.054 0.000 0.976 162 G CA 0.192 45.320 45.100 0.046 0.000 0.655 162 G HN 0.324 nan 8.290 nan 0.000 0.533 163 V N 0.655 120.597 119.914 0.047 0.000 2.448 163 V HA 0.801 4.920 4.120 -0.001 0.000 0.295 163 V C 0.536 176.663 176.094 0.055 0.000 1.025 163 V CA -0.374 61.954 62.300 0.047 0.000 0.859 163 V CB 1.645 33.485 31.823 0.029 0.000 0.988 163 V HN 1.078 nan 8.190 nan 0.000 0.431 164 A N 4.077 126.940 122.820 0.071 0.000 2.290 164 A HA 0.747 5.067 4.320 -0.001 0.000 0.310 164 A C 0.422 178.038 177.584 0.054 0.000 1.202 164 A CA -0.434 51.651 52.037 0.080 0.000 0.837 164 A CB 0.830 19.905 19.000 0.125 0.000 1.139 164 A HN 0.803 nan 8.150 nan 0.000 0.509 165 K N 0.603 121.030 120.400 0.046 0.000 2.380 165 K HA 0.523 4.842 4.320 -0.001 0.000 0.198 165 K C 0.191 176.808 176.600 0.027 0.000 1.070 165 K CA 1.058 57.361 56.287 0.027 0.000 1.040 165 K CB 1.044 33.557 32.500 0.021 0.000 0.903 165 K HN 0.872 nan 8.250 nan 0.000 0.549 166 A N -0.117 122.731 122.820 0.047 0.000 2.610 166 A HA 0.660 4.979 4.320 -0.001 0.000 0.291 166 A C -1.488 176.152 177.584 0.093 0.000 1.086 166 A CA -0.710 51.359 52.037 0.054 0.000 0.677 166 A CB 1.227 20.258 19.000 0.053 0.000 1.278 166 A HN 0.040 nan 8.150 nan 0.000 0.414 167 V N -0.873 119.108 119.914 0.111 0.000 2.656 167 V HA 0.770 4.890 4.120 -0.001 0.000 0.307 167 V C -0.893 175.379 176.094 0.296 0.000 1.051 167 V CA -0.522 61.904 62.300 0.209 0.000 0.893 167 V CB 1.502 33.309 31.823 -0.026 0.000 0.999 167 V HN 0.993 nan 8.190 nan 0.000 0.426 168 D N 3.812 124.417 120.400 0.341 0.000 2.193 168 D HA 0.707 5.347 4.640 -0.001 0.000 0.244 168 D C -0.553 175.947 176.300 0.333 0.000 1.064 168 D CA -0.347 53.770 54.000 0.195 0.000 0.845 168 D CB 1.405 42.254 40.800 0.082 0.000 1.148 168 D HN 0.692 nan 8.370 nan 0.000 0.464 169 F N 1.339 121.374 119.950 0.140 0.000 2.650 169 F HA 0.612 5.139 4.527 -0.001 0.000 0.320 169 F C -1.292 174.541 175.800 0.055 0.000 1.091 169 F CA -1.381 56.704 58.000 0.142 0.000 0.962 169 F CB 0.859 39.949 39.000 0.150 0.000 1.363 169 F HN 0.114 nan 8.300 nan 0.000 0.482 170 I N 2.723 123.451 120.570 0.264 0.000 2.312 170 I HA 0.374 4.544 4.170 -0.001 0.000 0.290 170 I C -2.449 173.777 176.117 0.180 0.000 1.008 170 I CA -2.130 59.218 61.300 0.079 0.000 1.226 170 I CB 1.412 39.426 38.000 0.023 0.000 1.371 170 I HN 0.300 nan 8.210 nan 0.000 0.468 171 P HA -0.030 nan 4.420 nan 0.000 0.271 171 P C 1.036 178.333 177.300 -0.006 0.000 1.216 171 P CA -0.301 62.880 63.100 0.134 0.000 0.776 171 P CB 0.680 32.397 31.700 0.029 0.000 0.881 172 V N -0.073 119.836 119.914 -0.010 0.000 3.284 172 V HA -0.194 3.926 4.120 -0.001 0.000 0.273 172 V C 1.346 177.365 176.094 -0.125 0.000 1.178 172 V CA 1.587 63.817 62.300 -0.117 0.000 1.177 172 V CB -1.412 30.367 31.823 -0.073 0.000 0.793 172 V HN 0.304 nan 8.190 nan 0.000 0.536 173 E N 1.386 121.538 120.200 -0.080 0.000 2.051 173 E HA -0.035 4.314 4.350 -0.001 0.000 0.189 173 E C 2.452 178.980 176.600 -0.120 0.000 0.979 173 E CA 1.564 57.916 56.400 -0.081 0.000 0.803 173 E CB -0.557 29.114 29.700 -0.048 0.000 0.761 173 E HN 0.642 nan 8.360 nan 0.000 0.451 174 S N 0.350 115.969 115.700 -0.134 0.000 2.419 174 S HA -0.111 4.358 4.470 -0.001 0.000 0.233 174 S C 1.845 176.300 174.600 -0.242 0.000 1.016 174 S CA 0.973 59.081 58.200 -0.154 0.000 0.974 174 S CB -0.177 62.941 63.200 -0.136 0.000 0.786 174 S HN 0.235 nan 8.310 nan 0.000 0.492 175 M N 0.978 120.355 119.600 -0.371 0.000 2.156 175 M HA -0.071 4.408 4.480 -0.001 0.000 0.264 175 M C 2.419 178.493 176.300 -0.376 0.000 1.067 175 M CA 1.268 56.188 55.300 -0.632 0.000 1.131 175 M CB -0.450 31.556 32.600 -0.989 0.000 1.368 175 M HN 0.305 nan 8.290 nan 0.000 0.416 176 E N 0.304 120.361 120.200 -0.238 0.000 2.153 176 E HA -0.162 4.187 4.350 -0.001 0.000 0.194 176 E C 1.534 178.073 176.600 -0.102 0.000 0.988 176 E CA 1.617 57.937 56.400 -0.134 0.000 0.811 176 E CB 0.040 29.688 29.700 -0.088 0.000 0.746 176 E HN 0.425 nan 8.360 nan 0.000 0.466 177 T N 0.161 114.651 114.554 -0.107 0.000 2.777 177 T HA -0.090 4.260 4.350 -0.001 0.000 0.266 177 T C 1.870 176.538 174.700 -0.053 0.000 1.040 177 T CA 1.704 63.762 62.100 -0.070 0.000 1.141 177 T CB -0.406 68.421 68.868 -0.070 0.000 0.868 177 T HN 0.193 nan 8.240 nan 0.000 0.444 178 T N 2.155 116.659 114.554 -0.083 0.000 2.821 178 T HA 0.050 4.399 4.350 -0.001 0.000 0.267 178 T C 2.042 176.750 174.700 0.013 0.000 1.046 178 T CA 0.977 63.066 62.100 -0.019 0.000 1.139 178 T CB -0.267 68.596 68.868 -0.009 0.000 0.871 178 T HN 0.312 nan 8.240 nan 0.000 0.454 179 M N 0.891 120.418 119.600 -0.122 0.000 2.098 179 M HA -0.001 4.478 4.480 -0.001 0.000 0.262 179 M C 2.457 178.822 176.300 0.109 0.000 1.072 179 M CA 1.316 56.545 55.300 -0.119 0.000 1.133 179 M CB -0.292 32.177 32.600 -0.218 0.000 1.344 179 M HN 0.096 nan 8.290 nan 0.000 0.414 180 R N 0.625 121.152 120.500 0.045 0.000 4.054 180 R HA 0.483 4.822 4.340 -0.001 0.000 0.227 180 R C 0.782 177.116 176.300 0.056 0.000 1.902 180 R CA 0.769 56.903 56.100 0.056 0.000 1.590 180 R CB -1.519 28.797 30.300 0.027 0.000 1.245 180 R HN 0.565 nan 8.270 nan 0.000 0.647 181 A N -1.975 120.897 122.820 0.085 0.000 2.644 181 A HA 0.622 4.941 4.320 -0.001 0.000 0.193 181 A C 1.279 178.916 177.584 0.088 0.000 1.464 181 A CA 0.805 52.883 52.037 0.068 0.000 1.095 181 A CB -0.138 18.892 19.000 0.050 0.000 1.405 181 A HN 0.911 nan 8.150 nan 0.000 0.558 182 S N 0.000 115.786 115.700 0.143 0.000 2.498 182 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 182 S CA 0.000 58.271 58.200 0.119 0.000 1.107 182 S CB 0.000 63.301 63.200 0.168 0.000 0.593 182 S HN 0.000 nan 8.310 nan 0.000 0.517