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 2obq_1_A DATA FIRST_RESID 1 DATA SEQUENCE APITAYAQQT RGLLGCIITS LTGRDKNQVE GEVQIVSTAT QTFLATCING DATA SEQUENCE VCWTVYHGAG TRTIASPKGP VIQMYTNVDQ DLVGWPAPQG SRSLTPCTCG DATA SEQUENCE SSDLYLVTRH ADVIPVRRRG DSRGSLLSPR PISYLKGSSG GPLLCPAGHA DATA SEQUENCE VGLFRAAVCT RGVAKAVDFI PVENLETTMR 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 -0.044 0.000 1.274 1 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 2 P HA 0.573 nan 4.420 nan 0.000 0.279 2 P C -0.636 176.607 177.300 -0.095 0.000 1.239 2 P CA -0.187 62.855 63.100 -0.096 0.000 0.789 2 P CB 0.623 32.277 31.700 -0.076 0.000 0.933 3 I N 2.750 123.228 120.570 -0.152 0.000 2.505 3 I HA 0.106 4.276 4.170 -0.000 0.000 0.287 3 I C 0.949 177.022 176.117 -0.072 0.000 1.104 3 I CA 0.316 61.548 61.300 -0.114 0.000 1.387 3 I CB 0.261 38.168 38.000 -0.156 0.000 1.404 3 I HN 0.482 nan 8.210 nan 0.000 0.528 4 T N 3.093 117.629 114.554 -0.030 0.000 2.907 4 T HA 0.894 5.244 4.350 -0.000 0.000 0.292 4 T C -0.603 174.108 174.700 0.018 0.000 1.043 4 T CA -0.873 61.230 62.100 0.005 0.000 1.003 4 T CB 2.308 71.192 68.868 0.025 0.000 1.084 4 T HN 0.653 nan 8.240 nan 0.000 0.483 5 A N 1.608 124.453 122.820 0.041 0.000 2.556 5 A HA 0.875 5.195 4.320 -0.000 0.000 0.294 5 A C -1.685 175.963 177.584 0.106 0.000 1.091 5 A CA -1.170 50.876 52.037 0.015 0.000 0.704 5 A CB 1.387 20.375 19.000 -0.019 0.000 1.300 5 A HN 1.498 nan 8.150 nan 0.000 0.406 6 Y N -1.149 119.152 120.300 0.002 0.000 2.504 6 Y HA 0.832 5.382 4.550 -0.000 0.000 0.344 6 Y C -0.268 175.633 175.900 0.001 0.000 1.023 6 Y CA -0.921 57.181 58.100 0.003 0.000 1.020 6 Y CB 1.014 39.474 38.460 0.000 0.000 1.282 6 Y HN 1.095 nan 8.280 nan 0.000 0.454 7 A N 3.236 126.171 122.820 0.192 0.000 2.294 7 A HA 0.840 5.160 4.320 -0.000 0.000 0.330 7 A C -0.996 176.689 177.584 0.168 0.000 1.133 7 A CA -0.894 51.204 52.037 0.102 0.000 0.836 7 A CB 1.339 20.374 19.000 0.059 0.000 1.190 7 A HN 0.843 nan 8.150 nan 0.000 0.492 8 Q N 0.626 120.484 119.800 0.096 0.000 2.281 8 Q HA 0.267 4.607 4.340 -0.000 0.000 0.263 8 Q C -1.541 174.479 176.000 0.034 0.000 0.989 8 Q CA -0.842 55.013 55.803 0.087 0.000 0.852 8 Q CB 2.171 30.981 28.738 0.120 0.000 1.337 8 Q HN 0.688 nan 8.270 nan 0.000 0.418 9 Q N 1.513 121.327 119.800 0.023 0.000 2.279 9 Q HA 0.166 4.506 4.340 -0.000 0.000 0.256 9 Q C 0.855 176.853 176.000 -0.003 0.000 0.937 9 Q CA 0.200 56.005 55.803 0.003 0.000 0.933 9 Q CB 1.286 30.026 28.738 0.004 0.000 1.189 9 Q HN 0.879 nan 8.270 nan 0.000 0.417 10 T N -0.369 114.175 114.554 -0.017 0.000 3.037 10 T HA 0.217 4.567 4.350 -0.000 0.000 0.251 10 T C 0.529 175.213 174.700 -0.026 0.000 1.079 10 T CA 0.002 62.090 62.100 -0.021 0.000 1.067 10 T CB 0.382 69.231 68.868 -0.031 0.000 0.948 10 T HN 0.642 nan 8.240 nan 0.000 0.496 11 R N -1.030 119.452 120.500 -0.030 0.000 2.728 11 R HA 0.694 5.034 4.340 -0.000 0.000 0.274 11 R C -0.476 175.808 176.300 -0.028 0.000 1.030 11 R CA -1.113 54.969 56.100 -0.030 0.000 0.876 11 R CB 0.535 30.812 30.300 -0.039 0.000 1.259 11 R HN 0.070 nan 8.270 nan 0.000 0.468 12 G N -0.036 108.750 108.800 -0.024 0.000 2.887 12 G HA2 0.417 4.377 3.960 -0.000 0.000 0.277 12 G HA3 0.417 4.377 3.960 -0.000 0.000 0.277 12 G C 0.216 175.104 174.900 -0.020 0.000 1.346 12 G CA -0.800 44.289 45.100 -0.019 0.000 1.058 12 G HN 0.469 nan 8.290 nan 0.000 0.535 13 L N -0.299 120.916 121.223 -0.014 0.000 1.963 13 L HA -0.132 4.208 4.340 -0.000 0.000 0.220 13 L C 2.570 179.432 176.870 -0.014 0.000 1.076 13 L CA 2.237 57.070 54.840 -0.012 0.000 0.772 13 L CB -0.766 41.290 42.059 -0.005 0.000 0.892 13 L HN 0.453 nan 8.230 nan 0.000 0.435 14 L N -0.169 121.047 121.223 -0.012 0.000 2.046 14 L HA -0.008 4.332 4.340 -0.000 0.000 0.208 14 L C 2.339 179.199 176.870 -0.018 0.000 1.077 14 L CA 2.106 56.938 54.840 -0.012 0.000 0.747 14 L CB -1.444 40.609 42.059 -0.010 0.000 0.896 14 L HN 0.383 nan 8.230 nan 0.000 0.432 15 G N -1.628 107.160 108.800 -0.020 0.000 2.448 15 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.219 15 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.219 15 G C 1.797 176.677 174.900 -0.033 0.000 1.127 15 G CA 0.883 45.968 45.100 -0.026 0.000 0.766 15 G HN 0.570 nan 8.290 nan 0.000 0.552 16 C N 0.349 119.628 119.300 -0.034 0.000 2.508 16 C HA 0.091 4.551 4.460 -0.000 0.000 0.280 16 C C 2.853 177.820 174.990 -0.037 0.000 1.262 16 C CA 0.818 59.809 59.018 -0.043 0.000 1.706 16 C CB -1.072 26.642 27.740 -0.043 0.000 2.078 16 C HN 0.461 nan 8.230 nan 0.000 0.480 17 I N 1.118 121.672 120.570 -0.026 0.000 2.113 17 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 17 I C 2.427 178.531 176.117 -0.022 0.000 1.064 17 I CA 2.218 63.506 61.300 -0.019 0.000 1.320 17 I CB -0.555 37.438 38.000 -0.012 0.000 1.028 17 I HN 0.380 nan 8.210 nan 0.000 0.406 18 I N 0.345 120.901 120.570 -0.023 0.000 2.163 18 I HA -0.288 3.882 4.170 -0.000 0.000 0.243 18 I C 2.532 178.631 176.117 -0.030 0.000 1.085 18 I CA 1.812 63.098 61.300 -0.023 0.000 1.347 18 I CB -0.709 37.278 38.000 -0.022 0.000 1.044 18 I HN 0.251 nan 8.210 nan 0.000 0.408 19 T N -0.433 114.098 114.554 -0.038 0.000 2.881 19 T HA -0.180 4.170 4.350 -0.000 0.000 0.270 19 T C 2.061 176.728 174.700 -0.054 0.000 1.068 19 T CA 1.596 63.666 62.100 -0.050 0.000 1.131 19 T CB -0.215 68.616 68.868 -0.061 0.000 0.871 19 T HN 0.341 nan 8.240 nan 0.000 0.479 20 S N 0.893 116.565 115.700 -0.047 0.000 2.345 20 S HA -0.001 4.469 4.470 -0.000 0.000 0.220 20 S C 1.995 176.575 174.600 -0.033 0.000 1.031 20 S CA 0.878 59.052 58.200 -0.043 0.000 0.996 20 S CB -0.440 62.742 63.200 -0.029 0.000 0.882 20 S HN 0.456 nan 8.310 nan 0.000 0.445 21 L N 0.566 121.774 121.223 -0.025 0.000 2.056 21 L HA -0.071 4.269 4.340 -0.000 0.000 0.207 21 L C 2.806 179.663 176.870 -0.022 0.000 1.078 21 L CA 1.600 56.428 54.840 -0.019 0.000 0.749 21 L CB -1.312 40.738 42.059 -0.014 0.000 0.901 21 L HN 0.336 nan 8.230 nan 0.000 0.433 22 T N -0.537 114.001 114.554 -0.027 0.000 2.777 22 T HA -0.038 4.312 4.350 -0.000 0.000 0.266 22 T C 1.510 176.188 174.700 -0.035 0.000 1.040 22 T CA 1.406 63.489 62.100 -0.029 0.000 1.141 22 T CB -0.304 68.546 68.868 -0.030 0.000 0.868 22 T HN 0.656 nan 8.240 nan 0.000 0.444 23 G N 1.548 110.320 108.800 -0.046 0.000 2.184 23 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.264 23 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.264 23 G C 0.271 175.132 174.900 -0.066 0.000 0.975 23 G CA 0.382 45.446 45.100 -0.059 0.000 0.642 23 G HN 0.636 nan 8.290 nan 0.000 0.536 24 R N 0.486 120.952 120.500 -0.057 0.000 2.343 24 R HA 0.543 4.883 4.340 -0.000 0.000 0.320 24 R C -1.792 174.472 176.300 -0.060 0.000 0.956 24 R CA -0.595 55.472 56.100 -0.055 0.000 0.836 24 R CB 0.994 31.269 30.300 -0.042 0.000 1.151 24 R HN 0.102 nan 8.270 nan 0.000 0.450 25 D N 3.255 123.615 120.400 -0.068 0.000 2.620 25 D HA 0.202 4.842 4.640 -0.000 0.000 0.252 25 D C -0.245 176.020 176.300 -0.059 0.000 1.207 25 D CA -0.512 53.447 54.000 -0.069 0.000 0.884 25 D CB 1.548 42.294 40.800 -0.091 0.000 1.262 25 D HN 0.358 nan 8.370 nan 0.000 0.552 26 K N 2.226 122.597 120.400 -0.048 0.000 2.367 26 K HA 0.175 4.495 4.320 -0.000 0.000 0.194 26 K C 0.174 176.752 176.600 -0.038 0.000 1.027 26 K CA -0.199 56.064 56.287 -0.040 0.000 1.075 26 K CB -0.072 32.409 32.500 -0.032 0.000 0.845 26 K HN 0.518 nan 8.250 nan 0.000 0.529 27 N N 1.996 120.671 118.700 -0.042 0.000 2.395 27 N HA -0.073 4.667 4.740 -0.000 0.000 0.246 27 N C 0.178 175.666 175.510 -0.037 0.000 1.246 27 N CA 0.191 53.219 53.050 -0.037 0.000 0.879 27 N CB 0.498 38.959 38.487 -0.042 0.000 1.098 27 N HN -0.036 nan 8.380 nan 0.000 0.444 28 Q N 1.793 121.577 119.800 -0.028 0.000 2.314 28 Q HA 0.203 4.543 4.340 -0.000 0.000 0.258 28 Q C -0.951 175.034 176.000 -0.026 0.000 0.954 28 Q CA -0.192 55.597 55.803 -0.023 0.000 0.890 28 Q CB 1.316 30.045 28.738 -0.014 0.000 1.210 28 Q HN 0.295 nan 8.270 nan 0.000 0.410 29 V N 3.800 123.698 119.914 -0.027 0.000 2.472 29 V HA 0.450 4.570 4.120 -0.000 0.000 0.290 29 V C -0.122 175.960 176.094 -0.020 0.000 1.037 29 V CA -0.383 61.899 62.300 -0.030 0.000 0.908 29 V CB 1.739 33.539 31.823 -0.038 0.000 0.985 29 V HN 0.757 nan 8.190 nan 0.000 0.454 30 E N 1.619 121.806 120.200 -0.022 0.000 2.390 30 E HA 0.676 5.026 4.350 -0.000 0.000 0.277 30 E C -0.259 176.319 176.600 -0.038 0.000 0.939 30 E CA -0.292 56.097 56.400 -0.018 0.000 0.769 30 E CB 2.453 32.152 29.700 -0.001 0.000 1.251 30 E HN 1.131 nan 8.360 nan 0.000 0.450 31 G N 1.313 110.085 108.800 -0.047 0.000 2.619 31 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.686 31 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.686 31 G C -0.170 174.701 174.900 -0.048 0.000 1.256 31 G CA -0.447 44.608 45.100 -0.075 0.000 0.826 31 G HN 0.525 nan 8.290 nan 0.000 0.619 32 E N -1.406 118.761 120.200 -0.055 0.000 2.216 32 E HA 0.313 4.663 4.350 -0.000 0.000 0.192 32 E C 1.049 177.649 176.600 0.000 0.000 0.973 32 E CA 0.996 57.383 56.400 -0.022 0.000 0.851 32 E CB 0.662 30.343 29.700 -0.032 0.000 0.804 32 E HN 0.573 nan 8.360 nan 0.000 0.477 33 V N 2.244 122.145 119.914 -0.021 0.000 2.444 33 V HA 0.292 4.412 4.120 -0.000 0.000 0.294 33 V C -0.622 175.458 176.094 -0.023 0.000 1.022 33 V CA -0.956 61.344 62.300 0.000 0.000 0.850 33 V CB 1.623 33.444 31.823 -0.004 0.000 0.992 33 V HN 0.010 nan 8.190 nan 0.000 0.426 34 Q N 4.076 123.871 119.800 -0.010 0.000 2.290 34 Q HA 0.557 4.897 4.340 -0.000 0.000 0.259 34 Q C -0.403 175.557 176.000 -0.066 0.000 0.941 34 Q CA -0.412 55.365 55.803 -0.044 0.000 0.912 34 Q CB 2.481 31.190 28.738 -0.050 0.000 1.244 34 Q HN 0.665 nan 8.270 nan 0.000 0.441 35 I N 2.115 122.631 120.570 -0.090 0.000 2.471 35 I HA 0.187 4.357 4.170 -0.000 0.000 0.286 35 I C 0.243 176.244 176.117 -0.193 0.000 1.079 35 I CA -0.303 60.923 61.300 -0.123 0.000 1.398 35 I CB 0.703 38.642 38.000 -0.103 0.000 1.403 35 I HN 0.149 nan 8.210 nan 0.000 0.530 36 V N 5.549 125.270 119.914 -0.322 0.000 3.001 36 V HA 0.680 4.800 4.120 -0.000 0.000 0.314 36 V C -0.498 175.184 176.094 -0.687 0.000 1.099 36 V CA -0.161 61.853 62.300 -0.477 0.000 0.989 36 V CB 2.573 34.100 31.823 -0.493 0.000 1.040 36 V HN 0.809 nan 8.190 nan 0.000 0.434 37 S N 0.964 116.345 115.700 -0.532 0.000 2.547 37 S HA 0.735 5.205 4.470 -0.000 0.000 0.270 37 S C -0.553 173.966 174.600 -0.136 0.000 1.150 37 S CA 0.119 58.103 58.200 -0.360 0.000 0.850 37 S CB 2.008 65.099 63.200 -0.181 0.000 1.118 37 S HN 1.216 nan 8.310 nan 0.000 0.461 38 T N 0.127 114.711 114.554 0.050 0.000 2.844 38 T HA 0.775 5.125 4.350 -0.000 0.000 0.274 38 T C 1.288 176.023 174.700 0.058 0.000 0.991 38 T CA -0.070 62.088 62.100 0.095 0.000 0.983 38 T CB 0.724 69.711 68.868 0.198 0.000 1.310 38 T HN 0.861 nan 8.240 nan 0.000 0.596 39 A N -0.093 122.757 122.820 0.050 0.000 2.119 39 A HA 0.163 4.483 4.320 -0.000 0.000 0.216 39 A C 2.110 179.723 177.584 0.047 0.000 1.152 39 A CA 1.480 53.538 52.037 0.034 0.000 0.708 39 A CB -1.364 17.651 19.000 0.025 0.000 0.805 39 A HN 0.865 nan 8.150 nan 0.000 0.460 40 T N -0.372 114.225 114.554 0.071 0.000 2.904 40 T HA 0.121 4.471 4.350 -0.000 0.000 0.243 40 T C 0.919 175.679 174.700 0.100 0.000 1.024 40 T CA 0.953 63.098 62.100 0.074 0.000 1.158 40 T CB -0.080 68.829 68.868 0.068 0.000 0.867 40 T HN 0.746 nan 8.240 nan 0.000 0.429 41 Q N 0.264 120.163 119.800 0.165 0.000 2.565 41 Q HA 0.499 4.839 4.340 -0.000 0.000 0.294 41 Q C -1.870 174.305 176.000 0.292 0.000 1.005 41 Q CA -0.832 55.095 55.803 0.206 0.000 0.771 41 Q CB 1.553 30.415 28.738 0.206 0.000 1.486 41 Q HN 0.019 nan 8.270 nan 0.000 0.422 42 T N 2.042 116.728 114.554 0.220 0.000 2.859 42 T HA 0.741 5.091 4.350 -0.000 0.000 0.281 42 T C -0.843 174.009 174.700 0.252 0.000 1.005 42 T CA -0.262 61.879 62.100 0.069 0.000 1.025 42 T CB 0.287 69.151 68.868 -0.008 0.000 0.977 42 T HN 0.463 nan 8.240 nan 0.000 0.458 43 F N 0.075 120.031 119.950 0.009 0.000 3.016 43 F HA 0.783 5.310 4.527 -0.000 0.000 0.324 43 F C -1.859 173.955 175.800 0.022 0.000 1.196 43 F CA -1.755 56.253 58.000 0.014 0.000 0.929 43 F CB 0.783 39.777 39.000 -0.010 0.000 1.440 43 F HN 0.287 nan 8.300 nan 0.000 0.505 44 L N 1.214 122.560 121.223 0.204 0.000 2.333 44 L HA 0.918 5.258 4.340 -0.000 0.000 0.269 44 L C -0.620 176.371 176.870 0.201 0.000 1.010 44 L CA -1.296 53.609 54.840 0.109 0.000 0.818 44 L CB 1.882 44.008 42.059 0.111 0.000 1.306 44 L HN 0.952 nan 8.230 nan 0.000 0.430 45 A N 0.793 123.705 122.820 0.152 0.000 2.371 45 A HA 0.797 5.117 4.320 -0.000 0.000 0.311 45 A C -0.656 177.037 177.584 0.181 0.000 1.068 45 A CA -0.426 51.752 52.037 0.235 0.000 0.744 45 A CB 1.552 20.712 19.000 0.267 0.000 1.239 45 A HN 0.611 nan 8.150 nan 0.000 0.435 46 T N 1.541 116.231 114.554 0.226 0.000 2.779 46 T HA 0.399 4.749 4.350 -0.000 0.000 0.280 46 T C -0.420 174.422 174.700 0.236 0.000 0.987 46 T CA -0.187 62.026 62.100 0.189 0.000 0.966 46 T CB 0.602 69.575 68.868 0.174 0.000 0.933 46 T HN 0.675 nan 8.240 nan 0.000 0.442 47 C N 4.655 124.054 119.300 0.165 0.000 2.394 47 C HA 0.607 5.067 4.460 -0.000 0.000 0.362 47 C C 0.295 175.395 174.990 0.183 0.000 1.268 47 C CA -0.804 58.315 59.018 0.169 0.000 1.828 47 C CB -1.643 26.154 27.740 0.096 0.000 2.442 47 C HN 0.737 nan 8.230 nan 0.000 0.549 48 I N 3.755 124.490 120.570 0.275 0.000 2.534 48 I HA 0.295 4.465 4.170 -0.000 0.000 0.288 48 I C -0.341 175.923 176.117 0.245 0.000 1.077 48 I CA -0.396 61.043 61.300 0.232 0.000 1.051 48 I CB 1.522 39.662 38.000 0.233 0.000 1.234 48 I HN 0.592 nan 8.210 nan 0.000 0.425 49 N N 4.668 123.462 118.700 0.157 0.000 2.707 49 N HA -0.212 4.528 4.740 -0.000 0.000 0.253 49 N C 0.875 176.470 175.510 0.142 0.000 0.998 49 N CA 1.569 54.703 53.050 0.140 0.000 0.751 49 N CB -0.873 37.700 38.487 0.142 0.000 0.920 49 N HN 1.169 nan 8.380 nan 0.000 0.539 50 G N -3.489 105.382 108.800 0.117 0.000 2.179 50 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.260 50 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.260 50 G C -0.085 174.862 174.900 0.079 0.000 0.977 50 G CA 0.309 45.463 45.100 0.089 0.000 0.641 50 G HN 0.576 nan 8.290 nan 0.000 0.533 51 V N 0.269 120.240 119.914 0.094 0.000 2.540 51 V HA 0.537 4.657 4.120 -0.000 0.000 0.302 51 V C 0.527 176.564 176.094 -0.095 0.000 1.035 51 V CA -0.508 61.757 62.300 -0.059 0.000 0.873 51 V CB 1.794 33.512 31.823 -0.175 0.000 0.992 51 V HN 0.549 nan 8.190 nan 0.000 0.428 52 C N 6.797 126.051 119.300 -0.077 0.000 2.192 52 C HA 0.495 4.955 4.460 -0.000 0.000 0.337 52 C C -0.190 174.824 174.990 0.040 0.000 1.103 52 C CA -0.951 58.116 59.018 0.082 0.000 1.581 52 C CB -1.521 26.329 27.740 0.184 0.000 2.070 52 C HN 0.809 nan 8.230 nan 0.000 0.485 53 W N 3.923 125.319 121.300 0.161 0.000 2.303 53 W HA 0.590 5.250 4.660 -0.000 0.000 0.334 53 W C 0.811 177.404 176.519 0.123 0.000 1.197 53 W CA 0.058 57.460 57.345 0.096 0.000 1.262 53 W CB 1.159 30.658 29.460 0.064 0.000 1.153 53 W HN 0.606 nan 8.180 nan 0.000 0.596 54 T N -0.146 114.605 114.554 0.327 0.000 2.671 54 T HA 0.404 4.754 4.350 -0.000 0.000 0.300 54 T C -1.588 173.194 174.700 0.137 0.000 1.238 54 T CA -0.692 61.569 62.100 0.267 0.000 1.020 54 T CB 0.945 70.055 68.868 0.403 0.000 1.503 54 T HN 0.161 nan 8.240 nan 0.000 0.497 55 V N 2.722 122.644 119.914 0.013 0.000 2.546 55 V HA 0.349 4.469 4.120 -0.000 0.000 0.284 55 V C 0.746 176.702 176.094 -0.231 0.000 1.050 55 V CA -0.174 62.034 62.300 -0.153 0.000 0.981 55 V CB 1.049 32.620 31.823 -0.419 0.000 0.990 55 V HN 0.923 nan 8.190 nan 0.000 0.474 56 Y N 5.713 125.901 120.300 -0.186 0.000 2.293 56 Y HA -0.194 4.356 4.550 -0.000 0.000 0.291 56 Y C 2.240 178.044 175.900 -0.160 0.000 1.137 56 Y CA 2.306 60.320 58.100 -0.143 0.000 1.202 56 Y CB -0.102 38.323 38.460 -0.058 0.000 0.990 56 Y HN 0.903 nan 8.280 nan 0.000 0.537 57 H N -2.412 116.635 119.070 -0.038 0.000 2.563 57 H HA 0.137 4.693 4.556 -0.000 0.000 0.272 57 H C 1.567 176.701 175.328 -0.323 0.000 1.005 57 H CA 0.886 56.863 56.048 -0.118 0.000 1.171 57 H CB -0.105 29.620 29.762 -0.061 0.000 1.351 57 H HN 0.468 nan 8.280 nan 0.000 0.602 58 G N 0.231 108.582 108.800 -0.748 0.000 2.907 58 G HA2 0.189 4.149 3.960 -0.000 0.000 0.200 58 G HA3 0.189 4.149 3.960 -0.000 0.000 0.200 58 G C 1.692 176.021 174.900 -0.951 0.000 1.101 58 G CA 0.341 44.708 45.100 -1.222 0.000 0.806 58 G HN 0.447 nan 8.290 nan 0.000 0.640 59 A N 0.145 122.590 122.820 -0.626 0.000 2.072 59 A HA 0.480 4.800 4.320 -0.000 0.000 0.216 59 A C 2.014 179.484 177.584 -0.190 0.000 1.156 59 A CA 1.572 53.593 52.037 -0.028 0.000 0.701 59 A CB -0.821 18.331 19.000 0.253 0.000 0.816 59 A HN 1.737 nan 8.150 nan 0.000 0.458 60 G N -1.133 107.317 108.800 -0.584 0.000 2.611 60 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.301 60 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.301 60 G C 0.790 175.296 174.900 -0.657 0.000 1.233 60 G CA 0.879 45.471 45.100 -0.846 0.000 0.993 60 G HN 0.858 nan 8.290 nan 0.000 0.553 61 T N 1.409 115.817 114.554 -0.242 0.000 3.174 61 T HA 0.382 4.732 4.350 -0.000 0.000 0.269 61 T C 1.106 175.839 174.700 0.055 0.000 1.017 61 T CA 0.499 62.586 62.100 -0.022 0.000 0.899 61 T CB -0.243 68.671 68.868 0.077 0.000 1.077 61 T HN 0.596 nan 8.240 nan 0.000 0.552 62 R N 1.789 122.343 120.500 0.090 0.000 2.738 62 R HA 0.406 4.746 4.340 -0.000 0.000 0.268 62 R C 0.810 177.312 176.300 0.337 0.000 1.062 62 R CA -0.197 56.007 56.100 0.172 0.000 1.158 62 R CB 0.230 30.624 30.300 0.156 0.000 1.046 62 R HN 0.274 nan 8.270 nan 0.000 0.493 63 T N -1.079 113.603 114.554 0.214 0.000 2.847 63 T HA 0.425 4.775 4.350 -0.000 0.000 0.279 63 T C 0.328 174.992 174.700 -0.059 0.000 0.984 63 T CA -0.828 61.387 62.100 0.191 0.000 0.988 63 T CB 0.933 69.837 68.868 0.060 0.000 1.040 63 T HN 0.458 nan 8.240 nan 0.000 0.528 64 I N 0.924 121.240 120.570 -0.423 0.000 2.377 64 I HA 0.558 4.728 4.170 -0.000 0.000 0.293 64 I C 0.249 176.132 176.117 -0.391 0.000 0.987 64 I CA -1.272 59.585 61.300 -0.739 0.000 1.185 64 I CB 1.138 38.211 38.000 -1.545 0.000 1.341 64 I HN 0.955 nan 8.210 nan 0.000 0.455 65 A N 5.932 128.571 122.820 -0.302 0.000 2.491 65 A HA 0.441 4.761 4.320 -0.000 0.000 0.261 65 A C 0.068 177.538 177.584 -0.190 0.000 1.101 65 A CA 0.262 52.182 52.037 -0.194 0.000 0.772 65 A CB -0.076 18.831 19.000 -0.154 0.000 1.043 65 A HN 0.770 nan 8.150 nan 0.000 0.501 66 S N 2.848 118.462 115.700 -0.143 0.000 2.709 66 S HA 0.747 5.217 4.470 -0.000 0.000 0.302 66 S C -2.121 172.430 174.600 -0.082 0.000 1.127 66 S CA -1.101 57.028 58.200 -0.118 0.000 0.905 66 S CB 1.816 64.948 63.200 -0.114 0.000 1.151 66 S HN 0.342 nan 8.310 nan 0.000 0.510 67 P HA -0.036 nan 4.420 nan 0.000 0.222 67 P C 0.435 177.709 177.300 -0.043 0.000 1.147 67 P CA 1.184 64.254 63.100 -0.051 0.000 0.790 67 P CB -0.030 31.644 31.700 -0.043 0.000 0.780 68 K N -0.456 119.917 120.400 -0.045 0.000 2.410 68 K HA 0.360 4.680 4.320 -0.000 0.000 0.200 68 K C 0.939 177.516 176.600 -0.038 0.000 1.023 68 K CA 0.246 56.511 56.287 -0.036 0.000 1.149 68 K CB 0.439 32.920 32.500 -0.031 0.000 0.859 68 K HN 0.169 nan 8.250 nan 0.000 0.514 69 G N 1.762 110.534 108.800 -0.047 0.000 2.422 69 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.607 69 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.607 69 G C -3.116 171.748 174.900 -0.060 0.000 1.270 69 G CA -1.317 43.755 45.100 -0.046 0.000 0.992 69 G HN -0.155 nan 8.290 nan 0.000 0.499 70 P HA 0.442 nan 4.420 nan 0.000 0.271 70 P C -0.234 177.036 177.300 -0.049 0.000 1.216 70 P CA -0.279 62.783 63.100 -0.062 0.000 0.776 70 P CB 1.229 32.908 31.700 -0.036 0.000 0.881 71 V N 5.187 125.061 119.914 -0.067 0.000 2.409 71 V HA 0.302 4.422 4.120 -0.000 0.000 0.291 71 V C 0.520 176.668 176.094 0.090 0.000 1.020 71 V CA -0.642 61.649 62.300 -0.016 0.000 0.848 71 V CB 1.201 32.995 31.823 -0.049 0.000 0.990 71 V HN 0.418 nan 8.190 nan 0.000 0.430 72 I N 3.890 124.517 120.570 0.096 0.000 2.634 72 I HA 0.131 4.301 4.170 -0.000 0.000 0.284 72 I C 0.865 177.087 176.117 0.175 0.000 1.124 72 I CA -0.095 61.281 61.300 0.127 0.000 1.417 72 I CB 0.501 38.527 38.000 0.044 0.000 1.396 72 I HN 0.636 nan 8.210 nan 0.000 0.571 73 Q N 4.740 124.617 119.800 0.128 0.000 2.395 73 Q HA 0.068 4.408 4.340 -0.000 0.000 0.271 73 Q C 0.567 176.434 176.000 -0.223 0.000 1.026 73 Q CA 0.273 55.992 55.803 -0.140 0.000 0.900 73 Q CB 0.940 29.479 28.738 -0.332 0.000 1.266 73 Q HN 0.647 nan 8.270 nan 0.000 0.430 74 M N 0.596 119.949 119.600 -0.412 0.000 2.357 74 M HA 0.045 4.525 4.480 -0.000 0.000 0.266 74 M C -0.455 175.306 176.300 -0.898 0.000 1.095 74 M CA 1.062 55.945 55.300 -0.695 0.000 1.156 74 M CB 0.525 32.514 32.600 -1.018 0.000 1.365 74 M HN 0.510 nan 8.290 nan 0.000 0.447 75 Y N -0.589 119.572 120.300 -0.231 0.000 2.512 75 Y HA 0.493 5.043 4.550 -0.000 0.000 0.348 75 Y C -0.480 175.355 175.900 -0.108 0.000 0.990 75 Y CA -1.413 56.612 58.100 -0.125 0.000 1.033 75 Y CB 1.677 40.085 38.460 -0.087 0.000 1.259 75 Y HN -0.197 nan 8.280 nan 0.000 0.461 76 T N 2.500 117.135 114.554 0.136 0.000 3.032 76 T HA 0.329 4.679 4.350 -0.000 0.000 0.312 76 T C -1.327 173.418 174.700 0.075 0.000 1.078 76 T CA -1.037 61.121 62.100 0.097 0.000 1.028 76 T CB 1.265 70.175 68.868 0.071 0.000 1.091 76 T HN 0.607 nan 8.240 nan 0.000 0.457 77 N N 2.838 121.552 118.700 0.024 0.000 2.685 77 N HA 0.146 4.886 4.740 -0.000 0.000 0.252 77 N C 0.919 176.300 175.510 -0.214 0.000 1.261 77 N CA -0.108 52.907 53.050 -0.057 0.000 0.768 77 N CB 1.369 39.862 38.487 0.010 0.000 1.304 77 N HN 0.321 nan 8.380 nan 0.000 0.536 78 V N 1.329 120.984 119.914 -0.431 0.000 2.380 78 V HA -0.230 3.890 4.120 -0.000 0.000 0.251 78 V C 1.817 177.704 176.094 -0.345 0.000 1.063 78 V CA 1.660 63.534 62.300 -0.710 0.000 1.055 78 V CB -0.157 31.285 31.823 -0.635 0.000 0.657 78 V HN 0.562 nan 8.190 nan 0.000 0.455 79 D N -0.382 119.896 120.400 -0.203 0.000 2.103 79 D HA -0.149 4.491 4.640 -0.000 0.000 0.199 79 D C 2.230 178.474 176.300 -0.092 0.000 0.978 79 D CA 1.230 55.156 54.000 -0.123 0.000 0.829 79 D CB -0.076 40.669 40.800 -0.092 0.000 0.981 79 D HN 0.528 nan 8.370 nan 0.000 0.464 80 Q N 0.185 119.935 119.800 -0.083 0.000 2.444 80 Q HA -0.041 4.299 4.340 -0.000 0.000 0.206 80 Q C -0.322 175.661 176.000 -0.029 0.000 0.948 80 Q CA 0.060 55.827 55.803 -0.059 0.000 0.946 80 Q CB 0.389 29.090 28.738 -0.062 0.000 1.027 80 Q HN 0.069 nan 8.270 nan 0.000 0.513 81 D N -0.105 120.278 120.400 -0.028 0.000 2.775 81 D HA -0.163 4.477 4.640 -0.000 0.000 0.235 81 D C -1.426 174.939 176.300 0.108 0.000 1.120 81 D CA 0.604 54.640 54.000 0.060 0.000 0.708 81 D CB -1.076 39.782 40.800 0.096 0.000 1.084 81 D HN 0.190 nan 8.370 nan 0.000 0.434 82 L N -0.760 120.530 121.223 0.112 0.000 2.354 82 L HA 0.839 5.179 4.340 -0.000 0.000 0.264 82 L C 0.121 177.128 176.870 0.228 0.000 1.008 82 L CA -1.128 53.824 54.840 0.187 0.000 0.819 82 L CB 2.258 44.429 42.059 0.187 0.000 1.339 82 L HN 0.028 nan 8.230 nan 0.000 0.420 83 V N -1.241 118.783 119.914 0.184 0.000 3.120 83 V HA 1.022 5.142 4.120 -0.000 0.000 0.303 83 V C -0.915 175.008 176.094 -0.285 0.000 1.238 83 V CA -0.237 62.004 62.300 -0.099 0.000 1.008 83 V CB 1.917 33.524 31.823 -0.361 0.000 1.064 83 V HN 0.800 nan 8.190 nan 0.000 0.434 84 G N 2.966 111.403 108.800 -0.605 0.000 2.731 84 G HA2 0.644 4.604 3.960 -0.000 0.000 0.298 84 G HA3 0.644 4.604 3.960 -0.000 0.000 0.298 84 G C -1.567 172.936 174.900 -0.662 0.000 1.424 84 G CA -0.546 44.062 45.100 -0.820 0.000 1.029 84 G HN 0.771 nan 8.290 nan 0.000 0.518 85 W N 0.746 121.878 121.300 -0.281 0.000 2.736 85 W HA 0.447 5.107 4.660 -0.000 0.000 0.355 85 W C -2.404 173.989 176.519 -0.210 0.000 1.102 85 W CA -2.139 55.081 57.345 -0.209 0.000 1.164 85 W CB 1.959 31.344 29.460 -0.125 0.000 1.422 85 W HN 0.277 nan 8.180 nan 0.000 0.572 86 P HA 0.095 nan 4.420 nan 0.000 0.271 86 P C -0.229 177.094 177.300 0.038 0.000 1.216 86 P CA 0.179 63.283 63.100 0.008 0.000 0.771 86 P CB 0.416 32.114 31.700 -0.004 0.000 0.864 87 A N 5.670 128.506 122.820 0.027 0.000 2.540 87 A HA 0.239 4.559 4.320 -0.000 0.000 0.239 87 A C -1.909 175.682 177.584 0.011 0.000 1.061 87 A CA -0.639 51.418 52.037 0.032 0.000 0.758 87 A CB -1.362 17.662 19.000 0.039 0.000 0.991 87 A HN 0.425 nan 8.150 nan 0.000 0.502 88 P HA 0.097 nan 4.420 nan 0.000 0.268 88 P C -0.550 176.739 177.300 -0.017 0.000 1.205 88 P CA -0.117 62.966 63.100 -0.028 0.000 0.771 88 P CB 0.414 32.084 31.700 -0.049 0.000 0.858 89 Q N 1.931 121.719 119.800 -0.021 0.000 2.244 89 Q HA 0.247 4.587 4.340 -0.000 0.000 0.278 89 Q C 1.362 177.353 176.000 -0.015 0.000 1.093 89 Q CA 1.337 57.131 55.803 -0.014 0.000 0.916 89 Q CB -0.106 28.623 28.738 -0.016 0.000 1.159 89 Q HN 0.912 nan 8.270 nan 0.000 0.384 90 G N 1.871 110.666 108.800 -0.009 0.000 2.428 90 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.199 90 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.199 90 G C 0.293 175.187 174.900 -0.009 0.000 1.005 90 G CA 0.057 45.152 45.100 -0.010 0.000 0.671 90 G HN 0.690 nan 8.290 nan 0.000 0.485 91 S N 0.638 116.333 115.700 -0.008 0.000 2.600 91 S HA 0.737 5.207 4.470 -0.000 0.000 0.265 91 S C 0.154 174.754 174.600 0.001 0.000 1.325 91 S CA -0.184 58.013 58.200 -0.006 0.000 1.002 91 S CB 1.681 64.881 63.200 -0.000 0.000 0.921 91 S HN 0.535 nan 8.310 nan 0.000 0.554 92 R N 0.566 121.064 120.500 -0.002 0.000 2.562 92 R HA 0.518 4.858 4.340 -0.000 0.000 0.298 92 R C -0.748 175.557 176.300 0.009 0.000 0.961 92 R CA -0.468 55.632 56.100 -0.000 0.000 0.881 92 R CB 2.055 32.347 30.300 -0.013 0.000 1.159 92 R HN 0.685 nan 8.270 nan 0.000 0.450 93 S N 2.704 118.415 115.700 0.019 0.000 2.578 93 S HA 0.458 4.928 4.470 -0.000 0.000 0.283 93 S C 0.294 174.902 174.600 0.013 0.000 1.195 93 S CA -0.704 57.519 58.200 0.037 0.000 1.050 93 S CB 1.088 64.325 63.200 0.061 0.000 1.012 93 S HN 0.325 nan 8.310 nan 0.000 0.511 94 L N 1.794 123.028 121.223 0.018 0.000 2.488 94 L HA 0.576 4.916 4.340 -0.000 0.000 0.249 94 L C 0.617 177.488 176.870 0.002 0.000 1.151 94 L CA -0.611 54.211 54.840 -0.031 0.000 0.806 94 L CB 0.803 42.850 42.059 -0.020 0.000 1.261 94 L HN 0.691 nan 8.230 nan 0.000 0.484 95 T N -2.379 112.162 114.554 -0.022 0.000 2.900 95 T HA 0.514 4.864 4.350 -0.000 0.000 0.295 95 T C -2.768 172.023 174.700 0.152 0.000 1.044 95 T CA -2.194 59.958 62.100 0.087 0.000 0.995 95 T CB 1.777 70.734 68.868 0.147 0.000 1.072 95 T HN 0.160 nan 8.240 nan 0.000 0.473 96 P HA 0.172 nan 4.420 nan 0.000 0.268 96 P C 0.006 177.386 177.300 0.133 0.000 1.208 96 P CA -0.573 62.584 63.100 0.096 0.000 0.777 96 P CB 0.288 32.015 31.700 0.045 0.000 0.875 97 C N 2.612 121.965 119.300 0.088 0.000 2.601 97 C HA 0.338 4.798 4.460 -0.000 0.000 0.409 97 C C 1.006 175.981 174.990 -0.026 0.000 1.293 97 C CA 0.605 59.645 59.018 0.037 0.000 2.101 97 C CB -1.077 26.685 27.740 0.036 0.000 2.639 97 C HN 0.729 nan 8.230 nan 0.000 0.592 98 T N 0.915 115.412 114.554 -0.095 0.000 3.533 98 T HA 0.224 4.574 4.350 -0.000 0.000 0.275 98 T C 0.185 174.839 174.700 -0.077 0.000 1.000 98 T CA 0.021 62.074 62.100 -0.078 0.000 1.015 98 T CB -0.804 68.010 68.868 -0.091 0.000 1.153 98 T HN 1.019 nan 8.240 nan 0.000 0.504 99 C N -1.686 117.578 119.300 -0.060 0.000 3.911 99 C HA 0.723 5.183 4.460 -0.000 0.000 0.318 99 C C 1.888 176.865 174.990 -0.022 0.000 1.643 99 C CA -0.149 58.843 59.018 -0.044 0.000 1.845 99 C CB -0.836 26.874 27.740 -0.050 0.000 2.981 99 C HN 0.895 nan 8.230 nan 0.000 0.656 100 G N 2.477 111.267 108.800 -0.016 0.000 2.416 100 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.301 100 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.301 100 G C 0.163 175.060 174.900 -0.004 0.000 0.985 100 G CA 1.001 46.097 45.100 -0.006 0.000 0.934 100 G HN 1.203 nan 8.290 nan 0.000 0.513 101 S N -1.279 114.417 115.700 -0.007 0.000 2.585 101 S HA 0.545 5.014 4.470 -0.000 0.000 0.273 101 S C 1.516 176.102 174.600 -0.022 0.000 1.339 101 S CA 0.522 58.716 58.200 -0.010 0.000 1.028 101 S CB 1.109 64.309 63.200 -0.000 0.000 0.906 101 S HN 0.438 nan 8.310 nan 0.000 0.528 102 S N 1.568 117.249 115.700 -0.031 0.000 2.523 102 S HA 0.187 4.657 4.470 -0.000 0.000 0.217 102 S C -0.546 173.997 174.600 -0.095 0.000 0.996 102 S CA -0.328 57.848 58.200 -0.040 0.000 0.921 102 S CB 0.085 63.273 63.200 -0.019 0.000 0.829 102 S HN 0.719 nan 8.310 nan 0.000 0.495 103 D N 2.581 122.909 120.400 -0.121 0.000 2.411 103 D HA 0.328 4.968 4.640 -0.000 0.000 0.225 103 D C -0.392 175.640 176.300 -0.446 0.000 1.156 103 D CA 0.123 53.978 54.000 -0.242 0.000 0.874 103 D CB 0.832 41.553 40.800 -0.132 0.000 1.034 103 D HN 0.253 nan 8.370 nan 0.000 0.502 104 L N 1.673 122.561 121.223 -0.557 0.000 2.332 104 L HA 0.505 4.845 4.340 -0.000 0.000 0.269 104 L C -0.798 175.535 176.870 -0.894 0.000 1.016 104 L CA -1.106 53.388 54.840 -0.576 0.000 0.809 104 L CB 1.048 42.884 42.059 -0.372 0.000 1.280 104 L HN 0.211 nan 8.230 nan 0.000 0.447 105 Y N 1.371 121.619 120.300 -0.085 0.000 2.322 105 Y HA 0.408 4.958 4.550 -0.000 0.000 0.324 105 Y C -0.500 175.351 175.900 -0.082 0.000 1.027 105 Y CA -0.680 57.380 58.100 -0.066 0.000 1.179 105 Y CB 1.786 40.223 38.460 -0.038 0.000 1.136 105 Y HN 0.270 nan 8.280 nan 0.000 0.449 106 L N 4.568 125.793 121.223 0.004 0.000 2.290 106 L HA 0.647 4.987 4.340 -0.000 0.000 0.284 106 L C -0.900 175.973 176.870 0.005 0.000 1.078 106 L CA -0.392 54.418 54.840 -0.050 0.000 0.815 106 L CB 0.799 42.760 42.059 -0.163 0.000 1.162 106 L HN 0.412 nan 8.230 nan 0.000 0.435 107 V N 4.716 124.635 119.914 0.008 0.000 2.383 107 V HA 0.412 4.532 4.120 -0.000 0.000 0.275 107 V C 0.662 176.763 176.094 0.012 0.000 1.036 107 V CA -0.224 62.089 62.300 0.021 0.000 0.889 107 V CB 1.024 32.856 31.823 0.016 0.000 0.985 107 V HN 0.958 nan 8.190 nan 0.000 0.459 108 T N 2.233 116.795 114.554 0.012 0.000 2.847 108 T HA 0.271 4.621 4.350 -0.000 0.000 0.279 108 T C 1.154 175.804 174.700 -0.085 0.000 0.984 108 T CA -0.476 61.614 62.100 -0.017 0.000 0.988 108 T CB 0.995 69.852 68.868 -0.018 0.000 1.040 108 T HN 0.546 nan 8.240 nan 0.000 0.528 109 R N -0.447 119.937 120.500 -0.194 0.000 2.200 109 R HA -0.112 4.228 4.340 -0.000 0.000 0.234 109 R C 1.079 177.141 176.300 -0.396 0.000 1.127 109 R CA 1.182 57.096 56.100 -0.310 0.000 0.989 109 R CB -0.299 29.750 30.300 -0.420 0.000 0.869 109 R HN 0.706 nan 8.270 nan 0.000 0.459 110 H N -0.957 118.070 119.070 -0.071 0.000 2.519 110 H HA 0.240 4.796 4.556 -0.000 0.000 0.289 110 H C 0.662 175.961 175.328 -0.048 0.000 1.040 110 H CA 0.550 56.550 56.048 -0.080 0.000 1.165 110 H CB 0.768 30.435 29.762 -0.158 0.000 1.462 110 H HN 0.261 nan 8.280 nan 0.000 0.555 111 A N 1.064 123.895 122.820 0.019 0.000 2.925 111 A HA -0.191 4.129 4.320 -0.000 0.000 0.265 111 A C -0.558 177.057 177.584 0.051 0.000 1.419 111 A CA 0.738 52.791 52.037 0.028 0.000 0.807 111 A CB -1.835 17.194 19.000 0.048 0.000 1.043 111 A HN 0.328 nan 8.150 nan 0.000 0.600 112 D N -0.072 120.362 120.400 0.058 0.000 2.193 112 D HA 0.474 5.114 4.640 -0.000 0.000 0.244 112 D C 0.251 176.617 176.300 0.110 0.000 1.064 112 D CA 0.551 54.613 54.000 0.103 0.000 0.845 112 D CB 1.891 42.785 40.800 0.156 0.000 1.148 112 D HN 0.927 nan 8.370 nan 0.000 0.464 113 V N 2.692 122.666 119.914 0.099 0.000 2.370 113 V HA 0.626 4.746 4.120 -0.000 0.000 0.279 113 V C -0.184 175.984 176.094 0.124 0.000 1.029 113 V CA -0.585 61.772 62.300 0.094 0.000 0.870 113 V CB 0.719 32.576 31.823 0.056 0.000 0.984 113 V HN 0.478 nan 8.190 nan 0.000 0.451 114 I N 4.238 124.883 120.570 0.125 0.000 2.646 114 I HA 0.797 4.967 4.170 -0.000 0.000 0.299 114 I C -2.735 173.447 176.117 0.109 0.000 1.036 114 I CA -2.671 58.690 61.300 0.102 0.000 1.074 114 I CB 2.657 40.685 38.000 0.046 0.000 1.258 114 I HN 0.432 nan 8.210 nan 0.000 0.430 115 P HA 0.237 nan 4.420 nan 0.000 0.284 115 P C -0.822 176.412 177.300 -0.109 0.000 1.253 115 P CA -0.175 62.924 63.100 -0.002 0.000 0.800 115 P CB 1.838 33.587 31.700 0.081 0.000 0.961 116 V N 1.301 121.086 119.914 -0.214 0.000 2.686 116 V HA 0.607 4.727 4.120 -0.000 0.000 0.306 116 V C -0.471 175.520 176.094 -0.171 0.000 1.065 116 V CA -1.036 61.171 62.300 -0.154 0.000 0.894 116 V CB 2.417 34.158 31.823 -0.136 0.000 1.004 116 V HN 0.343 nan 8.190 nan 0.000 0.424 117 R N 2.906 123.348 120.500 -0.096 0.000 2.254 117 R HA 0.443 4.783 4.340 -0.000 0.000 0.318 117 R C 0.001 176.285 176.300 -0.027 0.000 1.031 117 R CA -0.672 55.382 56.100 -0.076 0.000 0.905 117 R CB 1.153 31.425 30.300 -0.046 0.000 1.050 117 R HN 0.998 nan 8.270 nan 0.000 0.456 118 R N 2.439 122.926 120.500 -0.021 0.000 2.484 118 R HA -0.039 4.301 4.340 -0.000 0.000 0.293 118 R C 0.309 176.641 176.300 0.052 0.000 1.023 118 R CA 0.458 56.593 56.100 0.057 0.000 1.037 118 R CB 0.381 30.717 30.300 0.061 0.000 0.951 118 R HN 0.346 nan 8.270 nan 0.000 0.418 119 R N 2.081 122.626 120.500 0.075 0.000 2.629 119 R HA 0.371 4.711 4.340 -0.000 0.000 0.386 119 R C -1.064 175.252 176.300 0.026 0.000 1.071 119 R CA 0.448 56.572 56.100 0.039 0.000 1.104 119 R CB 0.940 31.260 30.300 0.033 0.000 1.370 119 R HN 0.885 nan 8.270 nan 0.000 0.574 120 G N -1.114 107.706 108.800 0.035 0.000 2.352 120 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.302 120 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.302 120 G C -0.626 174.257 174.900 -0.028 0.000 1.370 120 G CA -0.482 44.613 45.100 -0.009 0.000 0.918 120 G HN -0.003 nan 8.290 nan 0.000 0.610 121 D N -0.200 120.154 120.400 -0.076 0.000 2.228 121 D HA -0.054 4.586 4.640 -0.000 0.000 0.203 121 D C 1.736 177.809 176.300 -0.377 0.000 0.988 121 D CA 2.038 55.967 54.000 -0.118 0.000 0.864 121 D CB 0.109 40.842 40.800 -0.112 0.000 0.928 121 D HN 0.293 nan 8.370 nan 0.000 0.469 122 S N -0.757 114.618 115.700 -0.541 0.000 3.021 122 S HA 0.236 4.706 4.470 -0.000 0.000 0.252 122 S C 0.165 174.267 174.600 -0.830 0.000 0.996 122 S CA -0.609 56.953 58.200 -1.065 0.000 1.084 122 S CB 1.699 64.559 63.200 -0.567 0.000 1.021 122 S HN 0.099 nan 8.310 nan 0.000 0.566 123 R N 0.412 120.683 120.500 -0.382 0.000 2.643 123 R HA 0.627 4.967 4.340 -0.000 0.000 0.269 123 R C -1.284 175.179 176.300 0.271 0.000 1.037 123 R CA -0.435 55.687 56.100 0.036 0.000 0.894 123 R CB 1.503 31.799 30.300 -0.007 0.000 1.238 123 R HN 0.306 nan 8.270 nan 0.000 0.459 124 G N 0.611 109.573 108.800 0.270 0.000 2.660 124 G HA2 0.452 4.412 3.960 -0.000 0.000 0.294 124 G HA3 0.452 4.412 3.960 -0.000 0.000 0.294 124 G C -1.479 173.470 174.900 0.082 0.000 1.369 124 G CA -0.667 44.529 45.100 0.160 0.000 0.912 124 G HN 0.545 nan 8.290 nan 0.000 0.479 125 S N 0.359 116.077 115.700 0.031 0.000 2.454 125 S HA 0.593 5.063 4.470 -0.000 0.000 0.306 125 S C -0.503 174.088 174.600 -0.016 0.000 1.100 125 S CA -0.781 57.426 58.200 0.012 0.000 1.087 125 S CB 1.728 64.933 63.200 0.008 0.000 1.019 125 S HN 0.416 nan 8.310 nan 0.000 0.480 126 L N 3.402 124.614 121.223 -0.019 0.000 2.500 126 L HA 0.172 4.512 4.340 -0.000 0.000 0.272 126 L C 1.375 178.223 176.870 -0.036 0.000 1.149 126 L CA 0.099 54.915 54.840 -0.040 0.000 0.897 126 L CB -0.340 41.692 42.059 -0.045 0.000 1.178 126 L HN 0.814 nan 8.230 nan 0.000 0.473 127 L N 1.352 122.551 121.223 -0.039 0.000 2.265 127 L HA -0.073 4.267 4.340 -0.000 0.000 0.215 127 L C 0.376 177.228 176.870 -0.030 0.000 1.117 127 L CA 0.855 55.677 54.840 -0.029 0.000 0.782 127 L CB -0.314 41.731 42.059 -0.023 0.000 0.914 127 L HN 0.628 nan 8.230 nan 0.000 0.441 128 S N -0.579 115.094 115.700 -0.044 0.000 2.539 128 S HA 0.366 4.836 4.470 -0.000 0.000 0.235 128 S C -2.324 172.230 174.600 -0.077 0.000 1.326 128 S CA -0.955 57.212 58.200 -0.056 0.000 1.183 128 S CB 1.528 64.691 63.200 -0.063 0.000 1.073 128 S HN -0.110 nan 8.310 nan 0.000 0.480 129 P HA 0.152 nan 4.420 nan 0.000 0.264 129 P C -0.204 177.046 177.300 -0.083 0.000 1.183 129 P CA 0.251 63.318 63.100 -0.054 0.000 0.763 129 P CB 0.489 32.171 31.700 -0.029 0.000 0.807 130 R N 3.821 124.266 120.500 -0.091 0.000 2.837 130 R HA 0.500 4.840 4.340 -0.000 0.000 0.271 130 R C -2.544 173.740 176.300 -0.027 0.000 0.993 130 R CA -2.242 53.783 56.100 -0.123 0.000 0.931 130 R CB 1.687 31.805 30.300 -0.302 0.000 1.206 130 R HN 0.329 nan 8.270 nan 0.000 0.474 131 P HA -0.005 nan 4.420 nan 0.000 0.271 131 P C 0.624 177.990 177.300 0.110 0.000 1.218 131 P CA -0.168 62.967 63.100 0.059 0.000 0.780 131 P CB 0.689 32.429 31.700 0.066 0.000 0.901 132 I N 3.469 124.104 120.570 0.108 0.000 2.236 132 I HA -0.324 3.846 4.170 -0.000 0.000 0.249 132 I C 2.151 178.378 176.117 0.182 0.000 1.102 132 I CA 2.410 63.796 61.300 0.143 0.000 1.365 132 I CB -0.999 37.072 38.000 0.119 0.000 1.051 132 I HN 0.441 nan 8.210 nan 0.000 0.420 133 S N -0.614 115.183 115.700 0.163 0.000 2.402 133 S HA -0.334 4.136 4.470 -0.000 0.000 0.233 133 S C 2.198 176.936 174.600 0.230 0.000 1.030 133 S CA 1.502 59.805 58.200 0.170 0.000 1.003 133 S CB -1.511 61.766 63.200 0.128 0.000 0.813 133 S HN 0.666 nan 8.310 nan 0.000 0.477 134 Y N 1.302 121.669 120.300 0.111 0.000 2.274 134 Y HA 0.036 4.586 4.550 -0.000 0.000 0.290 134 Y C 1.741 177.748 175.900 0.179 0.000 1.145 134 Y CA 1.127 59.305 58.100 0.129 0.000 1.203 134 Y CB -0.137 38.370 38.460 0.078 0.000 0.984 134 Y HN 0.241 nan 8.280 nan 0.000 0.533 135 L N 0.453 121.883 121.223 0.346 0.000 2.567 135 L HA 0.090 4.430 4.340 -0.000 0.000 0.225 135 L C 0.647 177.695 176.870 0.297 0.000 1.119 135 L CA 0.547 55.566 54.840 0.298 0.000 0.871 135 L CB -0.853 41.392 42.059 0.311 0.000 1.036 135 L HN -0.080 nan 8.230 nan 0.000 0.459 136 K N 0.153 120.696 120.400 0.238 0.000 2.466 136 K HA 0.226 4.546 4.320 -0.000 0.000 0.278 136 K C 1.213 177.902 176.600 0.149 0.000 1.048 136 K CA 1.018 57.421 56.287 0.194 0.000 1.088 136 K CB -0.106 32.496 32.500 0.170 0.000 0.884 136 K HN 0.327 nan 8.250 nan 0.000 0.478 137 G N 2.342 111.238 108.800 0.159 0.000 2.157 137 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.248 137 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.248 137 G C 0.554 175.542 174.900 0.146 0.000 0.979 137 G CA 0.451 45.631 45.100 0.133 0.000 0.650 137 G HN 0.593 nan 8.290 nan 0.000 0.529 138 S N 0.271 116.116 115.700 0.241 0.000 2.575 138 S HA 0.345 4.815 4.470 -0.000 0.000 0.215 138 S C 1.260 176.123 174.600 0.439 0.000 0.966 138 S CA 0.488 58.887 58.200 0.333 0.000 0.911 138 S CB 0.360 63.788 63.200 0.381 0.000 0.780 138 S HN 0.590 nan 8.310 nan 0.000 0.514 139 S N 1.044 116.871 115.700 0.212 0.000 2.549 139 S HA 0.424 4.894 4.470 -0.000 0.000 0.286 139 S C 1.451 176.139 174.600 0.147 0.000 1.314 139 S CA 0.501 58.712 58.200 0.019 0.000 1.062 139 S CB 0.775 63.925 63.200 -0.083 0.000 0.865 139 S HN 0.657 nan 8.310 nan 0.000 0.498 140 G N 2.023 110.909 108.800 0.143 0.000 2.234 140 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.235 140 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.235 140 G C 0.426 175.452 174.900 0.209 0.000 0.997 140 G CA -0.193 45.020 45.100 0.189 0.000 0.623 140 G HN 1.120 nan 8.290 nan 0.000 0.514 141 G N 1.046 109.986 108.800 0.234 0.000 2.606 141 G HA2 0.572 4.532 3.960 -0.000 0.000 0.252 141 G HA3 0.572 4.532 3.960 -0.000 0.000 0.252 141 G C -1.850 173.147 174.900 0.162 0.000 1.206 141 G CA -0.132 45.080 45.100 0.187 0.000 0.861 141 G HN 0.376 nan 8.290 nan 0.000 0.561 142 P HA 0.302 nan 4.420 nan 0.000 0.284 142 P C -0.995 176.309 177.300 0.006 0.000 1.258 142 P CA -0.563 62.569 63.100 0.054 0.000 0.824 142 P CB 1.868 33.591 31.700 0.039 0.000 1.038 143 L N 3.300 124.489 121.223 -0.057 0.000 2.345 143 L HA 0.343 4.683 4.340 -0.000 0.000 0.274 143 L C -0.330 176.475 176.870 -0.107 0.000 0.999 143 L CA -0.775 53.971 54.840 -0.155 0.000 0.849 143 L CB 0.862 42.681 42.059 -0.399 0.000 1.220 143 L HN 0.271 nan 8.230 nan 0.000 0.422 144 L N 3.064 124.277 121.223 -0.017 0.000 2.360 144 L HA 0.517 4.857 4.340 -0.000 0.000 0.271 144 L C 0.715 177.642 176.870 0.095 0.000 1.057 144 L CA -0.357 54.514 54.840 0.052 0.000 0.803 144 L CB 1.362 43.480 42.059 0.098 0.000 1.207 144 L HN 0.683 nan 8.230 nan 0.000 0.445 145 C N 0.894 120.261 119.300 0.111 0.000 2.411 145 C HA 0.482 4.942 4.460 -0.000 0.000 0.358 145 C C -1.119 174.031 174.990 0.267 0.000 1.349 145 C CA -1.255 57.835 59.018 0.121 0.000 2.326 145 C CB 0.378 28.164 27.740 0.077 0.000 2.166 145 C HN 0.740 nan 8.230 nan 0.000 0.609 146 P HA 0.006 nan 4.420 nan 0.000 0.221 146 P C 1.114 178.489 177.300 0.124 0.000 1.145 146 P CA 2.372 65.629 63.100 0.263 0.000 0.795 146 P CB -0.104 31.722 31.700 0.210 0.000 0.775 147 A N -1.248 121.660 122.820 0.147 0.000 2.275 147 A HA 0.492 4.812 4.320 -0.000 0.000 0.212 147 A C 1.523 179.250 177.584 0.239 0.000 1.201 147 A CA 0.545 52.685 52.037 0.173 0.000 0.843 147 A CB -1.019 18.076 19.000 0.159 0.000 0.873 147 A HN 0.214 nan 8.150 nan 0.000 0.492 148 G N -0.714 108.186 108.800 0.167 0.000 2.137 148 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.237 148 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.237 148 G C -0.149 174.724 174.900 -0.044 0.000 1.002 148 G CA 0.451 45.582 45.100 0.051 0.000 0.702 148 G HN 0.715 nan 8.290 nan 0.000 0.515 149 H N -0.008 119.077 119.070 0.024 0.000 2.479 149 H HA 0.694 5.250 4.556 -0.000 0.000 0.335 149 H C 0.732 176.065 175.328 0.008 0.000 1.142 149 H CA 0.225 56.283 56.048 0.017 0.000 1.234 149 H CB 1.550 31.320 29.762 0.014 0.000 1.503 149 H HN 0.542 nan 8.280 nan 0.000 0.510 150 A N 2.239 125.110 122.820 0.086 0.000 2.491 150 A HA 0.205 4.525 4.320 -0.000 0.000 0.261 150 A C 0.711 178.310 177.584 0.025 0.000 1.101 150 A CA -0.199 51.860 52.037 0.037 0.000 0.772 150 A CB -0.082 18.933 19.000 0.026 0.000 1.043 150 A HN 0.634 nan 8.150 nan 0.000 0.501 151 V N 2.671 122.570 119.914 -0.025 0.000 2.922 151 V HA 0.402 4.522 4.120 -0.000 0.000 0.242 151 V C 1.327 177.401 176.094 -0.034 0.000 1.094 151 V CA 1.469 63.740 62.300 -0.050 0.000 1.106 151 V CB -0.132 31.607 31.823 -0.141 0.000 0.799 151 V HN 1.219 nan 8.190 nan 0.000 0.474 152 G N -0.648 108.102 108.800 -0.082 0.000 2.488 152 G HA2 0.543 4.503 3.960 -0.000 0.000 0.301 152 G HA3 0.543 4.503 3.960 -0.000 0.000 0.301 152 G C -2.503 172.427 174.900 0.051 0.000 1.339 152 G CA -0.539 44.598 45.100 0.061 0.000 0.803 152 G HN -0.084 nan 8.290 nan 0.000 0.482 153 L N 0.484 121.805 121.223 0.164 0.000 2.341 153 L HA 0.575 4.915 4.340 -0.000 0.000 0.278 153 L C -0.314 176.734 176.870 0.297 0.000 1.005 153 L CA -0.940 54.005 54.840 0.176 0.000 0.818 153 L CB 1.446 43.582 42.059 0.129 0.000 1.259 153 L HN 0.530 nan 8.230 nan 0.000 0.418 154 F N 3.519 123.543 119.950 0.124 0.000 2.602 154 F HA 0.111 4.638 4.527 -0.000 0.000 0.385 154 F C 1.266 177.169 175.800 0.172 0.000 1.063 154 F CA 0.560 58.654 58.000 0.156 0.000 1.233 154 F CB 0.383 39.453 39.000 0.116 0.000 1.067 154 F HN 0.647 nan 8.300 nan 0.000 0.564 155 R N 3.624 124.080 120.500 -0.072 0.000 2.140 155 R HA 0.593 4.933 4.340 -0.000 0.000 0.200 155 R C -0.771 175.318 176.300 -0.352 0.000 1.069 155 R CA 0.695 56.712 56.100 -0.139 0.000 1.088 155 R CB 0.353 30.665 30.300 0.020 0.000 1.012 155 R HN 0.688 nan 8.270 nan 0.000 0.500 156 A N 0.219 122.813 122.820 -0.375 0.000 2.577 156 A HA 0.670 4.990 4.320 -0.000 0.000 0.297 156 A C -1.401 176.231 177.584 0.081 0.000 1.060 156 A CA -0.457 51.419 52.037 -0.268 0.000 0.697 156 A CB 1.279 20.192 19.000 -0.145 0.000 1.281 156 A HN 0.316 nan 8.150 nan 0.000 0.402 157 A N 0.390 123.339 122.820 0.214 0.000 2.332 157 A HA 0.618 4.938 4.320 -0.000 0.000 0.258 157 A C -0.177 177.509 177.584 0.170 0.000 1.087 157 A CA -0.197 52.050 52.037 0.350 0.000 0.802 157 A CB 0.394 19.605 19.000 0.351 0.000 1.042 157 A HN 1.544 nan 8.150 nan 0.000 0.489 158 V N 1.785 121.787 119.914 0.146 0.000 2.250 158 V HA 0.233 4.353 4.120 -0.000 0.000 0.268 158 V C -0.021 176.115 176.094 0.070 0.000 1.043 158 V CA -0.613 61.738 62.300 0.085 0.000 0.814 158 V CB -0.667 31.200 31.823 0.074 0.000 1.072 158 V HN 1.037 nan 8.190 nan 0.000 0.451 159 C N 1.669 121.008 119.300 0.064 0.000 2.345 159 C HA 0.932 5.392 4.460 -0.000 0.000 0.370 159 C C 1.538 176.550 174.990 0.035 0.000 1.209 159 C CA 0.364 59.414 59.018 0.052 0.000 2.133 159 C CB 1.211 28.989 27.740 0.063 0.000 2.293 159 C HN 0.762 nan 8.230 nan 0.000 0.544 160 T N -1.816 112.756 114.554 0.030 0.000 3.409 160 T HA 0.248 4.598 4.350 -0.000 0.000 0.188 160 T C 0.960 175.672 174.700 0.021 0.000 0.929 160 T CA -0.124 61.989 62.100 0.022 0.000 1.184 160 T CB -0.113 68.765 68.868 0.017 0.000 1.570 160 T HN 0.479 nan 8.240 nan 0.000 0.367 161 R N 2.092 122.604 120.500 0.019 0.000 2.788 161 R HA 0.445 4.785 4.340 -0.000 0.000 0.264 161 R C 1.337 177.651 176.300 0.024 0.000 1.267 161 R CA 0.475 56.586 56.100 0.019 0.000 1.213 161 R CB -0.556 29.753 30.300 0.015 0.000 1.256 161 R HN 0.984 nan 8.270 nan 0.000 0.556 162 G N -0.641 108.177 108.800 0.030 0.000 2.176 162 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.232 162 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.232 162 G C -0.023 174.904 174.900 0.043 0.000 0.986 162 G CA -0.089 45.034 45.100 0.039 0.000 0.643 162 G HN 0.185 nan 8.290 nan 0.000 0.522 163 V N 1.564 121.499 119.914 0.035 0.000 2.370 163 V HA 0.752 4.872 4.120 -0.000 0.000 0.283 163 V C 0.780 176.896 176.094 0.036 0.000 1.023 163 V CA -0.304 62.014 62.300 0.031 0.000 0.857 163 V CB 1.363 33.196 31.823 0.016 0.000 0.985 163 V HN 1.073 nan 8.190 nan 0.000 0.443 164 A N 4.897 127.745 122.820 0.047 0.000 2.409 164 A HA 0.442 4.762 4.320 -0.000 0.000 0.267 164 A C 0.884 178.486 177.584 0.030 0.000 1.127 164 A CA -0.097 51.975 52.037 0.058 0.000 0.795 164 A CB 0.206 19.259 19.000 0.088 0.000 1.061 164 A HN 0.925 nan 8.150 nan 0.000 0.502 165 K N 1.190 121.610 120.400 0.033 0.000 2.399 165 K HA 0.406 4.726 4.320 -0.000 0.000 0.196 165 K C 0.468 177.081 176.600 0.023 0.000 1.103 165 K CA 0.881 57.179 56.287 0.017 0.000 0.986 165 K CB 0.767 33.276 32.500 0.015 0.000 0.952 165 K HN 0.784 nan 8.250 nan 0.000 0.541 166 A N 0.908 123.757 122.820 0.048 0.000 2.552 166 A HA 0.702 5.022 4.320 -0.000 0.000 0.288 166 A C -1.403 176.252 177.584 0.117 0.000 1.193 166 A CA -0.667 51.409 52.037 0.065 0.000 0.713 166 A CB 1.566 20.603 19.000 0.062 0.000 1.305 166 A HN -0.053 nan 8.150 nan 0.000 0.424 167 V N -1.663 118.349 119.914 0.164 0.000 2.888 167 V HA 0.683 4.803 4.120 -0.000 0.000 0.309 167 V C -1.778 174.510 176.094 0.323 0.000 1.114 167 V CA -0.922 61.559 62.300 0.301 0.000 0.940 167 V CB 2.008 33.995 31.823 0.274 0.000 1.021 167 V HN 0.701 nan 8.190 nan 0.000 0.426 168 D N 4.054 124.636 120.400 0.303 0.000 2.198 168 D HA 0.677 5.317 4.640 -0.000 0.000 0.245 168 D C -0.584 175.886 176.300 0.282 0.000 1.079 168 D CA 0.318 54.416 54.000 0.163 0.000 0.854 168 D CB 1.914 42.742 40.800 0.047 0.000 1.148 168 D HN 0.695 nan 8.370 nan 0.000 0.456 169 F N -0.663 119.350 119.950 0.104 0.000 2.620 169 F HA 0.611 5.138 4.527 -0.000 0.000 0.320 169 F C -0.748 175.074 175.800 0.036 0.000 1.069 169 F CA -1.348 56.715 58.000 0.105 0.000 0.953 169 F CB 0.850 39.926 39.000 0.128 0.000 1.322 169 F HN 0.063 nan 8.300 nan 0.000 0.479 170 I N 4.304 125.017 120.570 0.238 0.000 2.281 170 I HA 0.262 4.432 4.170 -0.000 0.000 0.293 170 I C -2.167 174.057 176.117 0.178 0.000 1.085 170 I CA -2.053 59.291 61.300 0.073 0.000 1.257 170 I CB 0.791 38.810 38.000 0.032 0.000 1.430 170 I HN 0.318 nan 8.210 nan 0.000 0.489 171 P HA -0.077 nan 4.420 nan 0.000 0.265 171 P C 0.962 178.277 177.300 0.025 0.000 1.193 171 P CA 0.124 63.340 63.100 0.193 0.000 0.765 171 P CB 1.608 33.346 31.700 0.062 0.000 0.823 172 V N 2.294 122.215 119.914 0.012 0.000 3.099 172 V HA -0.234 3.886 4.120 -0.000 0.000 0.269 172 V C 1.889 177.899 176.094 -0.139 0.000 1.150 172 V CA 1.986 64.222 62.300 -0.107 0.000 1.165 172 V CB -1.085 30.696 31.823 -0.070 0.000 0.756 172 V HN 0.450 nan 8.190 nan 0.000 0.527 173 E N 0.260 120.406 120.200 -0.089 0.000 2.076 173 E HA -0.085 4.265 4.350 -0.000 0.000 0.190 173 E C 1.961 178.481 176.600 -0.133 0.000 0.979 173 E CA 1.048 57.392 56.400 -0.093 0.000 0.807 173 E CB -0.396 29.270 29.700 -0.057 0.000 0.761 173 E HN 0.603 nan 8.360 nan 0.000 0.454 174 N N 0.056 118.669 118.700 -0.146 0.000 2.272 174 N HA -0.124 4.616 4.740 -0.000 0.000 0.185 174 N C 1.292 176.646 175.510 -0.260 0.000 1.014 174 N CA 0.587 53.538 53.050 -0.165 0.000 0.870 174 N CB -0.126 38.274 38.487 -0.146 0.000 0.975 174 N HN 0.082 nan 8.380 nan 0.000 0.433 175 L N 1.063 122.048 121.223 -0.397 0.000 2.027 175 L HA -0.047 4.293 4.340 -0.000 0.000 0.206 175 L C 2.241 178.860 176.870 -0.418 0.000 1.074 175 L CA 1.430 55.843 54.840 -0.712 0.000 0.745 175 L CB -0.658 40.809 42.059 -0.986 0.000 0.898 175 L HN 0.078 nan 8.230 nan 0.000 0.433 176 E N -0.586 119.460 120.200 -0.256 0.000 2.110 176 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 176 E C 2.095 178.627 176.600 -0.113 0.000 0.988 176 E CA 1.675 57.988 56.400 -0.144 0.000 0.804 176 E CB -0.159 29.486 29.700 -0.093 0.000 0.745 176 E HN 0.480 nan 8.360 nan 0.000 0.458 177 T N 0.076 114.560 114.554 -0.117 0.000 2.904 177 T HA -0.055 4.295 4.350 -0.000 0.000 0.267 177 T C 1.873 176.536 174.700 -0.062 0.000 1.059 177 T CA 1.402 63.456 62.100 -0.077 0.000 1.137 177 T CB -0.215 68.609 68.868 -0.073 0.000 0.879 177 T HN 0.130 nan 8.240 nan 0.000 0.467 178 T N 2.243 116.744 114.554 -0.089 0.000 2.867 178 T HA 0.089 4.439 4.350 -0.000 0.000 0.268 178 T C 1.864 176.571 174.700 0.011 0.000 1.057 178 T CA 0.876 62.968 62.100 -0.015 0.000 1.136 178 T CB -0.260 68.621 68.868 0.021 0.000 0.874 178 T HN 0.354 nan 8.240 nan 0.000 0.466 179 M N 0.111 119.643 119.600 -0.113 0.000 2.562 179 M HA 0.134 4.614 4.480 -0.000 0.000 0.257 179 M C 1.404 177.719 176.300 0.024 0.000 1.099 179 M CA 0.442 55.633 55.300 -0.181 0.000 1.099 179 M CB 0.037 32.442 32.600 -0.325 0.000 1.427 179 M HN 0.050 nan 8.290 nan 0.000 0.489 180 R N 0.000 120.505 120.500 0.008 0.000 2.786 180 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 180 R CA 0.000 56.115 56.100 0.025 0.000 0.921 180 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 180 R HN 0.000 nan 8.270 nan 0.000 0.535