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 2p2w_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIQKGLEGVK ICESSICYLD GINGRLYYRG IPVEELAEKS TFEETAYFLW DATA SEQUENCE YGKLPTKSEL EEFKRKMADY RELPAEALGI LYHLPKNLHY IDVLKIFLSI DATA SEQUENCE HXXXXXXXED LREKAIRVAS VFPTILAYYY RYSKGKELIR PRKDLSHVEN DATA SEQUENCE FYYMMFGERN EKIRLLESAF ILLMEQDINA STFAALVIAS TLSDLYSCIV DATA SEQUENCE GALGALKGPL HGGASEKVPP MLEEIGSEDR VEEFVQKCLK EKRKIMGFGH DATA SEQUENCE RVYKTYDPRA VFLKRVLQEH FPDSKLFRIA SKLEEYIVSN KIKNIYPNVD DATA SEQUENCE LYSSVLFEEL GFPRNMFTAL FATARVVGWT AHVIEYVSDN KLIRPTSEYV DATA SEQUENCE GPMDVEYIPI ERRDE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.011 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 I N 3.817 124.392 120.570 0.009 0.000 2.392 2 I HA 0.320 4.489 4.170 -0.003 0.000 0.295 2 I C -0.105 176.015 176.117 0.006 0.000 0.985 2 I CA -0.427 60.879 61.300 0.009 0.000 1.221 2 I CB 1.950 39.955 38.000 0.008 0.000 1.366 2 I HN 0.722 nan 8.210 nan 0.000 0.467 3 Q N 5.282 125.086 119.800 0.006 0.000 2.647 3 Q HA 0.205 4.544 4.340 -0.003 0.000 0.400 3 Q C -0.402 175.597 176.000 -0.002 0.000 0.959 3 Q CA -0.415 55.388 55.803 0.000 0.000 1.079 3 Q CB 0.870 29.608 28.738 -0.001 0.000 1.351 3 Q HN 0.395 nan 8.270 nan 0.000 0.411 4 K N -0.087 120.313 120.400 -0.001 0.000 2.472 4 K HA 0.083 4.401 4.320 -0.003 0.000 0.280 4 K C 0.959 177.552 176.600 -0.011 0.000 1.028 4 K CA 1.314 57.600 56.287 -0.001 0.000 1.045 4 K CB 0.106 32.606 32.500 -0.000 0.000 0.902 4 K HN 0.613 nan 8.250 nan 0.000 0.478 5 G N 3.451 112.244 108.800 -0.013 0.000 2.241 5 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.244 5 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.244 5 G C 0.457 175.320 174.900 -0.062 0.000 0.998 5 G CA 0.009 45.090 45.100 -0.032 0.000 0.621 5 G HN 0.763 nan 8.290 nan 0.000 0.519 6 L N -0.098 121.093 121.223 -0.053 0.000 4.001 6 L HA -0.187 4.151 4.340 -0.003 0.000 0.413 6 L C 0.737 177.546 176.870 -0.102 0.000 1.185 6 L CA 1.056 55.846 54.840 -0.082 0.000 0.963 6 L CB -1.397 40.581 42.059 -0.136 0.000 1.976 6 L HN 0.762 nan 8.230 nan 0.000 0.939 7 E N 0.762 120.918 120.200 -0.073 0.000 2.415 7 E HA 0.255 4.603 4.350 -0.003 0.000 0.263 7 E C 1.477 178.044 176.600 -0.055 0.000 0.995 7 E CA 0.911 57.271 56.400 -0.067 0.000 0.915 7 E CB 0.455 30.130 29.700 -0.042 0.000 0.951 7 E HN 0.353 nan 8.360 nan 0.000 0.449 8 G N 2.904 111.669 108.800 -0.058 0.000 2.184 8 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.264 8 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.264 8 G C 0.205 175.080 174.900 -0.042 0.000 0.975 8 G CA 0.223 45.300 45.100 -0.039 0.000 0.642 8 G HN 0.526 nan 8.290 nan 0.000 0.536 9 V N 1.426 121.301 119.914 -0.065 0.000 2.455 9 V HA 0.307 4.426 4.120 -0.003 0.000 0.273 9 V C 0.742 176.796 176.094 -0.068 0.000 1.045 9 V CA 0.032 62.297 62.300 -0.058 0.000 0.976 9 V CB 1.249 33.032 31.823 -0.066 0.000 0.993 9 V HN 0.328 nan 8.190 nan 0.000 0.475 10 K N 5.092 125.476 120.400 -0.027 0.000 2.284 10 K HA 0.294 4.613 4.320 -0.003 0.000 0.287 10 K C 0.728 177.336 176.600 0.014 0.000 1.081 10 K CA -0.278 56.004 56.287 -0.008 0.000 0.910 10 K CB 0.798 33.308 32.500 0.016 0.000 1.088 10 K HN 0.737 nan 8.250 nan 0.000 0.478 11 I N -0.332 120.246 120.570 0.014 0.000 3.793 11 I HA 0.109 4.277 4.170 -0.003 0.000 0.315 11 I C 0.322 176.544 176.117 0.175 0.000 1.275 11 I CA -0.382 60.970 61.300 0.087 0.000 1.214 11 I CB -0.012 38.044 38.000 0.093 0.000 1.018 11 I HN 0.581 nan 8.210 nan 0.000 0.439 12 C N -1.703 117.687 119.300 0.151 0.000 3.216 12 C HA 0.543 5.001 4.460 -0.003 0.000 0.346 12 C C -1.221 173.849 174.990 0.134 0.000 1.384 12 C CA -0.999 58.138 59.018 0.197 0.000 1.208 12 C CB 0.852 28.808 27.740 0.359 0.000 1.483 12 C HN 0.380 nan 8.230 nan 0.000 0.453 13 E N 1.015 121.285 120.200 0.116 0.000 2.191 13 E HA 0.659 5.007 4.350 -0.003 0.000 0.274 13 E C -0.757 175.902 176.600 0.098 0.000 0.948 13 E CA -0.108 56.341 56.400 0.080 0.000 0.802 13 E CB 1.973 31.698 29.700 0.041 0.000 1.137 13 E HN 0.740 nan 8.360 nan 0.000 0.397 14 S N 0.408 116.161 115.700 0.089 0.000 2.536 14 S HA 0.221 4.689 4.470 -0.003 0.000 0.271 14 S C -0.108 174.514 174.600 0.036 0.000 1.134 14 S CA -0.570 57.677 58.200 0.078 0.000 0.897 14 S CB 1.284 64.581 63.200 0.162 0.000 1.094 14 S HN 0.484 nan 8.310 nan 0.000 0.473 15 S N 3.694 119.385 115.700 -0.015 0.000 2.554 15 S HA 0.315 4.784 4.470 -0.003 0.000 0.226 15 S C 1.288 175.849 174.600 -0.065 0.000 0.980 15 S CA -0.319 57.864 58.200 -0.029 0.000 0.939 15 S CB -0.429 62.746 63.200 -0.043 0.000 0.832 15 S HN 0.677 nan 8.310 nan 0.000 0.486 16 I N 0.822 121.328 120.570 -0.107 0.000 2.277 16 I HA 0.108 4.277 4.170 -0.003 0.000 0.243 16 I C 1.156 177.227 176.117 -0.077 0.000 1.094 16 I CA 0.462 61.644 61.300 -0.196 0.000 1.393 16 I CB 0.198 37.958 38.000 -0.400 0.000 1.078 16 I HN 0.565 nan 8.210 nan 0.000 0.417 17 C N -0.417 118.918 119.300 0.058 0.000 2.782 17 C HA 0.448 4.907 4.460 -0.003 0.000 0.328 17 C C -1.121 174.040 174.990 0.286 0.000 1.145 17 C CA -0.830 58.304 59.018 0.193 0.000 1.358 17 C CB 1.093 28.943 27.740 0.184 0.000 1.841 17 C HN 0.337 nan 8.230 nan 0.000 0.477 18 Y N 5.881 126.308 120.300 0.210 0.000 2.342 18 Y HA 0.714 5.262 4.550 -0.002 0.000 0.338 18 Y C -0.870 175.186 175.900 0.259 0.000 0.965 18 Y CA -1.128 57.091 58.100 0.198 0.000 1.159 18 Y CB 1.256 39.809 38.460 0.155 0.000 1.157 18 Y HN 0.783 nan 8.280 nan 0.000 0.486 19 L N 7.279 128.346 121.223 -0.259 0.000 2.276 19 L HA 0.397 4.736 4.340 -0.003 0.000 0.286 19 L C -0.903 175.605 176.870 -0.603 0.000 1.024 19 L CA -0.182 54.450 54.840 -0.347 0.000 0.826 19 L CB 0.733 42.669 42.059 -0.207 0.000 1.211 19 L HN 0.662 nan 8.230 nan 0.000 0.422 20 D N 3.323 123.384 120.400 -0.565 0.000 2.500 20 D HA 0.277 4.915 4.640 -0.003 0.000 0.219 20 D C 1.164 177.394 176.300 -0.118 0.000 1.137 20 D CA 0.169 53.954 54.000 -0.359 0.000 0.946 20 D CB 1.323 42.030 40.800 -0.155 0.000 1.022 20 D HN 0.746 nan 8.370 nan 0.000 0.518 21 G N 2.978 111.691 108.800 -0.145 0.000 2.443 21 G HA2 -0.176 3.783 3.960 -0.003 0.000 0.219 21 G HA3 -0.176 3.783 3.960 -0.003 0.000 0.219 21 G C 1.624 176.549 174.900 0.042 0.000 1.131 21 G CA 0.281 45.336 45.100 -0.076 0.000 0.775 21 G HN 0.567 nan 8.290 nan 0.000 0.547 22 I N 0.847 121.435 120.570 0.029 0.000 2.252 22 I HA -0.098 4.070 4.170 -0.003 0.000 0.245 22 I C 1.746 177.887 176.117 0.040 0.000 1.102 22 I CA 0.857 62.182 61.300 0.040 0.000 1.385 22 I CB -0.075 37.955 38.000 0.050 0.000 1.064 22 I HN 0.078 nan 8.210 nan 0.000 0.414 23 N N 0.719 119.452 118.700 0.055 0.000 2.280 23 N HA 0.089 4.828 4.740 -0.003 0.000 0.192 23 N C 0.923 176.453 175.510 0.034 0.000 1.109 23 N CA 0.766 53.846 53.050 0.051 0.000 0.855 23 N CB 0.867 39.402 38.487 0.080 0.000 0.974 23 N HN 0.390 nan 8.380 nan 0.000 0.482 24 G N 1.902 110.740 108.800 0.062 0.000 2.314 24 G HA2 -0.265 3.694 3.960 -0.003 0.000 0.292 24 G HA3 -0.265 3.694 3.960 -0.003 0.000 0.292 24 G C -0.273 174.615 174.900 -0.020 0.000 1.059 24 G CA 0.074 45.190 45.100 0.027 0.000 0.982 24 G HN 0.123 nan 8.290 nan 0.000 0.505 25 R N -1.177 119.336 120.500 0.022 0.000 2.750 25 R HA 0.803 5.141 4.340 -0.003 0.000 0.281 25 R C -0.663 175.489 176.300 -0.247 0.000 0.972 25 R CA -1.244 54.756 56.100 -0.167 0.000 0.912 25 R CB 1.897 32.125 30.300 -0.120 0.000 1.187 25 R HN 0.465 nan 8.270 nan 0.000 0.464 26 L N 2.132 123.064 121.223 -0.485 0.000 2.410 26 L HA 0.557 4.896 4.340 -0.003 0.000 0.270 26 L C -1.763 174.770 176.870 -0.562 0.000 0.983 26 L CA -0.578 54.066 54.840 -0.326 0.000 0.822 26 L CB 1.568 43.567 42.059 -0.101 0.000 1.285 26 L HN 0.503 nan 8.230 nan 0.000 0.409 27 Y N 3.796 124.138 120.300 0.071 0.000 2.477 27 Y HA 0.583 5.131 4.550 -0.002 0.000 0.347 27 Y C -1.146 174.936 175.900 0.304 0.000 0.981 27 Y CA -0.699 57.477 58.100 0.126 0.000 1.033 27 Y CB 1.810 40.392 38.460 0.205 0.000 1.245 27 Y HN 0.332 nan 8.280 nan 0.000 0.455 28 Y N 2.169 122.612 120.300 0.238 0.000 2.369 28 Y HA 0.370 4.919 4.550 -0.003 0.000 0.337 28 Y C 0.524 176.501 175.900 0.127 0.000 0.961 28 Y CA -2.042 56.130 58.100 0.120 0.000 1.186 28 Y CB 1.149 39.672 38.460 0.105 0.000 1.139 28 Y HN 0.644 nan 8.280 nan 0.000 0.494 29 R N 1.798 122.370 120.500 0.120 0.000 3.387 29 R HA -0.270 4.069 4.340 -0.003 0.000 0.254 29 R C 1.131 177.568 176.300 0.228 0.000 1.006 29 R CA 0.954 57.064 56.100 0.017 0.000 0.677 29 R CB -1.576 28.478 30.300 -0.410 0.000 1.063 29 R HN 1.152 nan 8.270 nan 0.000 0.453 30 G N -0.864 108.087 108.800 0.250 0.000 2.241 30 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.244 30 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.244 30 G C 0.290 175.359 174.900 0.281 0.000 0.998 30 G CA 0.138 45.354 45.100 0.194 0.000 0.621 30 G HN 0.367 nan 8.290 nan 0.000 0.519 31 I N 2.435 123.240 120.570 0.391 0.000 2.353 31 I HA 0.332 4.501 4.170 -0.003 0.000 0.293 31 I C -2.163 174.124 176.117 0.284 0.000 0.992 31 I CA -2.424 59.060 61.300 0.306 0.000 1.268 31 I CB 1.775 39.907 38.000 0.220 0.000 1.387 31 I HN -0.155 nan 8.210 nan 0.000 0.478 32 P HA -0.060 nan 4.420 nan 0.000 0.264 32 P C 0.854 178.037 177.300 -0.195 0.000 1.193 32 P CA 0.167 63.237 63.100 -0.048 0.000 0.763 32 P CB 0.849 32.541 31.700 -0.014 0.000 0.810 33 V N 4.216 123.894 119.914 -0.393 0.000 2.392 33 V HA -0.249 3.869 4.120 -0.003 0.000 0.249 33 V C 1.960 177.822 176.094 -0.385 0.000 1.059 33 V CA 2.189 64.151 62.300 -0.564 0.000 1.051 33 V CB -0.836 30.586 31.823 -0.669 0.000 0.658 33 V HN 0.627 nan 8.190 nan 0.000 0.455 34 E N -0.849 119.203 120.200 -0.247 0.000 2.204 34 E HA -0.245 4.103 4.350 -0.003 0.000 0.194 34 E C 1.926 178.511 176.600 -0.025 0.000 0.989 34 E CA 1.316 57.652 56.400 -0.107 0.000 0.824 34 E CB -0.478 29.292 29.700 0.116 0.000 0.756 34 E HN 0.707 nan 8.360 nan 0.000 0.477 35 E N 0.917 121.086 120.200 -0.052 0.000 2.047 35 E HA -0.081 4.268 4.350 -0.003 0.000 0.191 35 E C 2.403 178.979 176.600 -0.041 0.000 0.987 35 E CA 0.816 57.205 56.400 -0.018 0.000 0.799 35 E CB -0.075 29.615 29.700 -0.016 0.000 0.752 35 E HN 0.295 nan 8.360 nan 0.000 0.449 36 L N 0.406 121.573 121.223 -0.093 0.000 2.056 36 L HA -0.142 4.197 4.340 -0.003 0.000 0.207 36 L C 2.620 179.433 176.870 -0.095 0.000 1.078 36 L CA 1.020 55.812 54.840 -0.079 0.000 0.749 36 L CB -0.476 41.540 42.059 -0.071 0.000 0.901 36 L HN 0.084 nan 8.230 nan 0.000 0.433 37 A N -0.407 122.287 122.820 -0.211 0.000 1.978 37 A HA -0.265 4.053 4.320 -0.003 0.000 0.220 37 A C 2.295 179.822 177.584 -0.095 0.000 1.170 37 A CA 2.071 53.922 52.037 -0.308 0.000 0.636 37 A CB -0.438 18.049 19.000 -0.855 0.000 0.810 37 A HN 0.526 nan 8.150 nan 0.000 0.448 38 E N -0.503 119.726 120.200 0.048 0.000 2.102 38 E HA -0.064 4.284 4.350 -0.003 0.000 0.190 38 E C 1.603 178.250 176.600 0.079 0.000 0.971 38 E CA 0.925 57.426 56.400 0.168 0.000 0.821 38 E CB 0.011 29.834 29.700 0.204 0.000 0.777 38 E HN 0.602 nan 8.360 nan 0.000 0.460 39 K N -0.139 120.284 120.400 0.038 0.000 2.354 39 K HA 0.171 4.489 4.320 -0.003 0.000 0.194 39 K C 0.934 177.544 176.600 0.017 0.000 1.038 39 K CA -0.199 56.101 56.287 0.022 0.000 1.052 39 K CB 0.908 33.410 32.500 0.004 0.000 0.861 39 K HN -0.116 nan 8.250 nan 0.000 0.535 40 S N 0.333 116.044 115.700 0.018 0.000 2.677 40 S HA 0.375 4.843 4.470 -0.003 0.000 0.290 40 S C -0.149 174.494 174.600 0.072 0.000 1.124 40 S CA -0.484 57.736 58.200 0.033 0.000 1.017 40 S CB 0.981 64.195 63.200 0.024 0.000 1.215 40 S HN 0.279 nan 8.310 nan 0.000 0.524 41 T N -1.469 113.150 114.554 0.108 0.000 2.865 41 T HA 0.488 4.837 4.350 -0.003 0.000 0.294 41 T C 0.503 175.342 174.700 0.232 0.000 1.119 41 T CA -0.587 61.620 62.100 0.178 0.000 1.007 41 T CB 0.562 69.541 68.868 0.185 0.000 1.225 41 T HN 0.398 nan 8.240 nan 0.000 0.515 42 F N 1.536 121.587 119.950 0.168 0.000 2.069 42 F HA -0.030 4.496 4.527 -0.002 0.000 0.298 42 F C 2.288 178.179 175.800 0.152 0.000 1.113 42 F CA 2.052 60.148 58.000 0.160 0.000 1.214 42 F CB -0.409 38.719 39.000 0.214 0.000 0.978 42 F HN 0.778 nan 8.300 nan 0.000 0.474 43 E N -0.049 120.467 120.200 0.527 0.000 2.077 43 E HA -0.242 4.106 4.350 -0.003 0.000 0.193 43 E C 2.171 179.065 176.600 0.490 0.000 0.989 43 E CA 1.539 58.264 56.400 0.540 0.000 0.800 43 E CB -0.374 29.589 29.700 0.437 0.000 0.746 43 E HN 0.579 nan 8.360 nan 0.000 0.452 44 E N -0.139 120.242 120.200 0.300 0.000 2.072 44 E HA -0.156 4.192 4.350 -0.003 0.000 0.191 44 E C 1.600 178.326 176.600 0.210 0.000 0.985 44 E CA 1.502 58.022 56.400 0.200 0.000 0.801 44 E CB 0.100 29.859 29.700 0.099 0.000 0.750 44 E HN 0.178 nan 8.360 nan 0.000 0.452 45 T N 0.372 115.017 114.554 0.152 0.000 2.857 45 T HA -0.024 4.324 4.350 -0.003 0.000 0.266 45 T C 1.769 176.492 174.700 0.038 0.000 1.048 45 T CA 0.954 63.143 62.100 0.149 0.000 1.139 45 T CB -0.125 68.794 68.868 0.086 0.000 0.874 45 T HN 0.291 nan 8.240 nan 0.000 0.455 46 A N 0.520 123.293 122.820 -0.078 0.000 1.898 46 A HA -0.080 4.238 4.320 -0.003 0.000 0.216 46 A C 2.055 179.597 177.584 -0.071 0.000 1.181 46 A CA 1.357 53.202 52.037 -0.321 0.000 0.620 46 A CB -0.976 17.896 19.000 -0.213 0.000 0.819 46 A HN 0.570 nan 8.150 nan 0.000 0.442 47 Y N -0.808 119.524 120.300 0.054 0.000 2.128 47 Y HA -0.237 4.312 4.550 -0.003 0.000 0.284 47 Y C 2.010 178.006 175.900 0.160 0.000 1.154 47 Y CA 2.064 60.130 58.100 -0.056 0.000 1.149 47 Y CB -0.551 37.732 38.460 -0.294 0.000 0.976 47 Y HN 0.342 nan 8.280 nan 0.000 0.505 48 F N 0.285 120.366 119.950 0.219 0.000 2.126 48 F HA -0.231 4.294 4.527 -0.003 0.000 0.299 48 F C 1.904 177.693 175.800 -0.017 0.000 1.096 48 F CA 1.616 59.700 58.000 0.141 0.000 1.255 48 F CB -0.807 38.260 39.000 0.113 0.000 0.997 48 F HN 0.090 nan 8.300 nan 0.000 0.479 49 L N -1.577 119.485 121.223 -0.270 0.000 2.056 49 L HA -0.227 4.111 4.340 -0.003 0.000 0.207 49 L C 2.464 179.091 176.870 -0.405 0.000 1.078 49 L CA 1.000 55.529 54.840 -0.520 0.000 0.749 49 L CB -0.749 40.910 42.059 -0.666 0.000 0.901 49 L HN 0.243 nan 8.230 nan 0.000 0.433 50 W N -0.988 120.107 121.300 -0.341 0.000 2.453 50 W HA -0.076 4.582 4.660 -0.003 0.000 0.289 50 W C 2.259 178.389 176.519 -0.648 0.000 1.215 50 W CA 0.694 57.740 57.345 -0.498 0.000 1.297 50 W CB -0.600 28.502 29.460 -0.596 0.000 1.113 50 W HN 0.167 nan 8.180 nan 0.000 0.551 51 Y N -0.302 119.887 120.300 -0.185 0.000 2.497 51 Y HA 0.282 4.830 4.550 -0.003 0.000 0.265 51 Y C 2.201 178.030 175.900 -0.118 0.000 1.111 51 Y CA 0.945 58.895 58.100 -0.249 0.000 1.288 51 Y CB -0.285 37.810 38.460 -0.607 0.000 1.082 51 Y HN 0.081 nan 8.280 nan 0.000 0.536 52 G N 0.818 109.612 108.800 -0.010 0.000 2.159 52 G HA2 -0.276 3.683 3.960 -0.003 0.000 0.256 52 G HA3 -0.276 3.683 3.960 -0.003 0.000 0.256 52 G C 0.102 175.132 174.900 0.217 0.000 0.977 52 G CA 0.455 45.538 45.100 -0.028 0.000 0.652 52 G HN 0.444 nan 8.290 nan 0.000 0.531 53 K N -0.637 120.029 120.400 0.444 0.000 2.551 53 K HA 0.710 5.029 4.320 -0.003 0.000 0.269 53 K C -0.391 176.534 176.600 0.542 0.000 0.949 53 K CA -1.337 55.251 56.287 0.502 0.000 0.849 53 K CB 1.344 34.016 32.500 0.287 0.000 1.411 53 K HN 0.118 nan 8.250 nan 0.000 0.432 54 L N 2.911 124.247 121.223 0.188 0.000 2.410 54 L HA 0.273 4.611 4.340 -0.003 0.000 0.273 54 L C -1.741 175.115 176.870 -0.024 0.000 1.152 54 L CA -1.712 53.118 54.840 -0.016 0.000 0.855 54 L CB 0.381 42.313 42.059 -0.212 0.000 1.129 54 L HN 0.550 nan 8.230 nan 0.000 0.463 55 P HA 0.116 nan 4.420 nan 0.000 0.275 55 P C -0.374 176.764 177.300 -0.270 0.000 1.228 55 P CA -0.448 62.338 63.100 -0.525 0.000 0.786 55 P CB 0.959 31.910 31.700 -1.249 0.000 0.927 56 T N -1.245 113.189 114.554 -0.200 0.000 2.754 56 T HA 0.126 4.474 4.350 -0.003 0.000 0.286 56 T C 1.366 175.995 174.700 -0.118 0.000 0.997 56 T CA -0.501 61.529 62.100 -0.117 0.000 0.982 56 T CB 0.788 69.612 68.868 -0.073 0.000 1.027 56 T HN 0.436 nan 8.240 nan 0.000 0.529 57 K N 0.267 120.623 120.400 -0.073 0.000 2.044 57 K HA -0.191 4.128 4.320 -0.003 0.000 0.210 57 K C 2.490 179.062 176.600 -0.047 0.000 1.049 57 K CA 2.023 58.278 56.287 -0.053 0.000 0.927 57 K CB -0.635 31.846 32.500 -0.033 0.000 0.713 57 K HN 0.746 nan 8.250 nan 0.000 0.443 58 S N 0.112 115.787 115.700 -0.042 0.000 2.383 58 S HA -0.131 4.337 4.470 -0.003 0.000 0.227 58 S C 1.798 176.378 174.600 -0.033 0.000 1.026 58 S CA 1.104 59.288 58.200 -0.027 0.000 0.981 58 S CB -0.232 62.957 63.200 -0.018 0.000 0.818 58 S HN 0.392 nan 8.310 nan 0.000 0.472 59 E N 0.795 120.949 120.200 -0.077 0.000 2.051 59 E HA -0.073 4.275 4.350 -0.003 0.000 0.192 59 E C 2.025 178.555 176.600 -0.116 0.000 0.991 59 E CA 1.178 57.511 56.400 -0.111 0.000 0.799 59 E CB -0.286 29.276 29.700 -0.230 0.000 0.748 59 E HN 0.404 nan 8.360 nan 0.000 0.449 60 L N 1.530 122.651 121.223 -0.171 0.000 2.046 60 L HA -0.187 4.152 4.340 -0.003 0.000 0.208 60 L C 2.162 179.075 176.870 0.072 0.000 1.077 60 L CA 1.863 56.664 54.840 -0.065 0.000 0.747 60 L CB -0.360 41.652 42.059 -0.079 0.000 0.896 60 L HN 0.096 nan 8.230 nan 0.000 0.432 61 E N -0.491 119.727 120.200 0.030 0.000 2.058 61 E HA -0.277 4.072 4.350 -0.003 0.000 0.194 61 E C 1.999 178.633 176.600 0.057 0.000 0.997 61 E CA 1.748 58.171 56.400 0.039 0.000 0.801 61 E CB -0.072 29.637 29.700 0.016 0.000 0.746 61 E HN 0.656 nan 8.360 nan 0.000 0.450 62 E N -0.468 119.772 120.200 0.066 0.000 2.106 62 E HA -0.167 4.182 4.350 -0.003 0.000 0.192 62 E C 1.799 178.480 176.600 0.135 0.000 0.984 62 E CA 0.871 57.317 56.400 0.076 0.000 0.806 62 E CB -0.175 29.568 29.700 0.073 0.000 0.750 62 E HN 0.256 nan 8.360 nan 0.000 0.458 63 F N 1.878 121.861 119.950 0.054 0.000 2.186 63 F HA -0.095 4.430 4.527 -0.002 0.000 0.299 63 F C 1.836 177.708 175.800 0.119 0.000 1.090 63 F CA 1.330 59.413 58.000 0.138 0.000 1.307 63 F CB 0.127 39.285 39.000 0.264 0.000 1.019 63 F HN -0.213 nan 8.300 nan 0.000 0.489 64 K N -0.230 120.215 120.400 0.074 0.000 2.097 64 K HA -0.113 4.206 4.320 -0.003 0.000 0.205 64 K C 2.222 178.778 176.600 -0.073 0.000 1.050 64 K CA 1.177 57.456 56.287 -0.013 0.000 0.938 64 K CB -0.120 32.422 32.500 0.069 0.000 0.718 64 K HN 0.223 nan 8.250 nan 0.000 0.442 65 R N 0.785 121.254 120.500 -0.052 0.000 2.115 65 R HA -0.105 4.233 4.340 -0.003 0.000 0.230 65 R C 2.272 178.474 176.300 -0.163 0.000 1.111 65 R CA 1.063 57.117 56.100 -0.077 0.000 0.976 65 R CB -0.078 30.194 30.300 -0.047 0.000 0.870 65 R HN 0.149 nan 8.270 nan 0.000 0.445 66 K N 1.044 121.317 120.400 -0.211 0.000 2.001 66 K HA -0.103 4.216 4.320 -0.003 0.000 0.208 66 K C 2.114 178.432 176.600 -0.470 0.000 1.048 66 K CA 1.335 57.400 56.287 -0.370 0.000 0.932 66 K CB 0.011 32.367 32.500 -0.239 0.000 0.715 66 K HN 0.033 nan 8.250 nan 0.000 0.437 67 M N 0.389 119.773 119.600 -0.360 0.000 2.108 67 M HA -0.142 4.336 4.480 -0.003 0.000 0.261 67 M C 2.347 178.605 176.300 -0.071 0.000 1.066 67 M CA 1.664 56.852 55.300 -0.187 0.000 1.107 67 M CB -0.304 32.131 32.600 -0.275 0.000 1.356 67 M HN 0.327 nan 8.290 nan 0.000 0.406 68 A N -0.339 122.426 122.820 -0.092 0.000 2.019 68 A HA -0.196 4.123 4.320 -0.003 0.000 0.219 68 A C 1.699 179.255 177.584 -0.046 0.000 1.164 68 A CA 2.026 54.045 52.037 -0.029 0.000 0.644 68 A CB -0.640 18.344 19.000 -0.026 0.000 0.805 68 A HN 0.438 nan 8.150 nan 0.000 0.449 69 D N -2.469 117.840 120.400 -0.151 0.000 2.355 69 D HA -0.014 4.625 4.640 -0.003 0.000 0.218 69 D C 0.438 176.697 176.300 -0.068 0.000 1.004 69 D CA 0.590 54.493 54.000 -0.161 0.000 0.880 69 D CB -0.075 40.555 40.800 -0.284 0.000 0.911 69 D HN 0.454 nan 8.370 nan 0.000 0.528 70 Y N -0.289 120.010 120.300 -0.003 0.000 2.555 70 Y HA 0.334 4.883 4.550 -0.003 0.000 0.259 70 Y C 1.327 177.236 175.900 0.016 0.000 1.179 70 Y CA -0.229 57.875 58.100 0.006 0.000 1.230 70 Y CB 0.035 38.494 38.460 -0.002 0.000 1.146 70 Y HN -0.086 nan 8.280 nan 0.000 0.526 71 R N 0.014 120.603 120.500 0.149 0.000 2.299 71 R HA 0.019 4.358 4.340 -0.003 0.000 0.197 71 R C 0.092 176.404 176.300 0.019 0.000 0.971 71 R CA 0.269 56.415 56.100 0.077 0.000 1.030 71 R CB 0.197 30.529 30.300 0.052 0.000 0.932 71 R HN 0.123 nan 8.270 nan 0.000 0.477 72 E N 1.131 121.363 120.200 0.055 0.000 2.343 72 E HA 0.167 4.516 4.350 -0.003 0.000 0.269 72 E C -0.271 176.341 176.600 0.020 0.000 1.047 72 E CA -0.209 56.216 56.400 0.042 0.000 0.874 72 E CB 1.335 31.081 29.700 0.078 0.000 1.033 72 E HN 0.108 nan 8.360 nan 0.000 0.409 73 L N 3.443 124.676 121.223 0.016 0.000 2.325 73 L HA 0.328 4.666 4.340 -0.003 0.000 0.279 73 L C -1.965 174.947 176.870 0.070 0.000 1.054 73 L CA -1.945 52.903 54.840 0.014 0.000 0.804 73 L CB 1.089 43.132 42.059 -0.026 0.000 1.200 73 L HN 0.189 nan 8.230 nan 0.000 0.436 74 P HA 0.022 nan 4.420 nan 0.000 0.268 74 P C 0.207 177.562 177.300 0.091 0.000 1.208 74 P CA -0.094 63.048 63.100 0.069 0.000 0.777 74 P CB 0.796 32.529 31.700 0.054 0.000 0.875 75 A N 2.654 125.522 122.820 0.081 0.000 1.940 75 A HA -0.244 4.074 4.320 -0.003 0.000 0.219 75 A C 1.917 179.560 177.584 0.099 0.000 1.176 75 A CA 1.946 54.035 52.037 0.086 0.000 0.631 75 A CB -1.022 18.017 19.000 0.066 0.000 0.814 75 A HN 0.771 nan 8.150 nan 0.000 0.446 76 E N -0.050 120.204 120.200 0.091 0.000 2.106 76 E HA -0.052 4.296 4.350 -0.003 0.000 0.192 76 E C 1.996 178.678 176.600 0.137 0.000 0.984 76 E CA 1.072 57.529 56.400 0.096 0.000 0.806 76 E CB -0.466 29.277 29.700 0.072 0.000 0.750 76 E HN 0.479 nan 8.360 nan 0.000 0.458 77 A N 1.492 124.414 122.820 0.170 0.000 1.933 77 A HA -0.114 4.204 4.320 -0.003 0.000 0.218 77 A C 2.214 179.990 177.584 0.321 0.000 1.175 77 A CA 1.151 53.367 52.037 0.298 0.000 0.628 77 A CB -0.582 18.605 19.000 0.311 0.000 0.814 77 A HN 0.285 nan 8.150 nan 0.000 0.444 78 L N 0.047 121.395 121.223 0.207 0.000 2.083 78 L HA -0.048 4.291 4.340 -0.003 0.000 0.209 78 L C 2.501 179.506 176.870 0.226 0.000 1.083 78 L CA 1.924 56.873 54.840 0.183 0.000 0.752 78 L CB -1.005 41.151 42.059 0.161 0.000 0.899 78 L HN 0.357 nan 8.230 nan 0.000 0.433 79 G N -0.714 108.212 108.800 0.211 0.000 2.418 79 G HA2 -0.255 3.704 3.960 -0.003 0.000 0.217 79 G HA3 -0.255 3.704 3.960 -0.003 0.000 0.217 79 G C 1.662 176.752 174.900 0.317 0.000 1.158 79 G CA 1.068 46.314 45.100 0.243 0.000 0.771 79 G HN 0.429 nan 8.290 nan 0.000 0.545 80 I N 0.092 120.801 120.570 0.232 0.000 2.315 80 I HA -0.093 4.076 4.170 -0.003 0.000 0.248 80 I C 2.531 178.740 176.117 0.154 0.000 1.117 80 I CA 0.393 61.802 61.300 0.182 0.000 1.404 80 I CB -0.163 37.869 38.000 0.054 0.000 1.071 80 I HN 0.173 nan 8.210 nan 0.000 0.419 81 L N 0.283 121.600 121.223 0.156 0.000 2.013 81 L HA -0.279 4.060 4.340 -0.003 0.000 0.212 81 L C 2.079 178.542 176.870 -0.678 0.000 1.073 81 L CA 2.107 56.887 54.840 -0.100 0.000 0.753 81 L CB -0.860 41.048 42.059 -0.251 0.000 0.890 81 L HN 0.196 nan 8.230 nan 0.000 0.432 82 Y N -1.174 118.860 120.300 -0.443 0.000 2.632 82 Y HA -0.070 4.478 4.550 -0.003 0.000 0.301 82 Y C 1.431 177.077 175.900 -0.423 0.000 1.172 82 Y CA 0.983 58.749 58.100 -0.557 0.000 1.328 82 Y CB -0.395 37.839 38.460 -0.376 0.000 1.016 82 Y HN 0.452 nan 8.280 nan 0.000 0.529 83 H N -1.800 117.303 119.070 0.055 0.000 2.784 83 H HA 0.289 4.844 4.556 -0.003 0.000 0.273 83 H C 0.004 175.397 175.328 0.107 0.000 1.112 83 H CA -0.162 55.948 56.048 0.104 0.000 1.162 83 H CB 0.382 30.183 29.762 0.065 0.000 1.586 83 H HN 0.054 nan 8.280 nan 0.000 0.548 84 L N 1.540 122.878 121.223 0.192 0.000 2.421 84 L HA 0.335 4.674 4.340 -0.003 0.000 0.263 84 L C -1.940 175.116 176.870 0.311 0.000 1.122 84 L CA -2.149 52.827 54.840 0.227 0.000 0.804 84 L CB 0.849 43.066 42.059 0.263 0.000 1.150 84 L HN -0.025 nan 8.230 nan 0.000 0.457 85 P HA 0.085 nan 4.420 nan 0.000 0.272 85 P C -0.538 176.900 177.300 0.231 0.000 1.230 85 P CA -0.171 63.034 63.100 0.175 0.000 0.788 85 P CB 0.498 32.269 31.700 0.118 0.000 0.949 86 K N 1.439 121.880 120.400 0.068 0.000 2.410 86 K HA 0.069 4.387 4.320 -0.003 0.000 0.200 86 K C 0.554 177.171 176.600 0.030 0.000 1.023 86 K CA 0.240 56.481 56.287 -0.077 0.000 1.149 86 K CB -0.114 32.201 32.500 -0.308 0.000 0.859 86 K HN 0.439 nan 8.250 nan 0.000 0.514 87 N N 0.753 119.521 118.700 0.113 0.000 2.416 87 N HA 0.065 4.803 4.740 -0.003 0.000 0.267 87 N C -0.322 175.246 175.510 0.097 0.000 1.294 87 N CA -0.271 52.834 53.050 0.091 0.000 0.891 87 N CB 0.129 38.646 38.487 0.050 0.000 1.238 87 N HN 0.007 nan 8.380 nan 0.000 0.508 88 L N 0.634 121.932 121.223 0.125 0.000 2.418 88 L HA 0.219 4.557 4.340 -0.003 0.000 0.265 88 L C 0.983 177.780 176.870 -0.122 0.000 1.143 88 L CA -0.652 54.171 54.840 -0.028 0.000 0.809 88 L CB 0.555 42.512 42.059 -0.169 0.000 1.124 88 L HN 0.243 nan 8.230 nan 0.000 0.456 89 H N 0.850 119.838 119.070 -0.136 0.000 2.683 89 H HA 0.024 4.579 4.556 -0.003 0.000 0.339 89 H C 0.147 175.374 175.328 -0.169 0.000 1.081 89 H CA 0.174 56.177 56.048 -0.075 0.000 1.432 89 H CB 0.909 30.676 29.762 0.008 0.000 1.462 89 H HN 0.470 nan 8.280 nan 0.000 0.557 90 Y N 3.498 123.690 120.300 -0.180 0.000 2.256 90 Y HA -0.235 4.314 4.550 -0.002 0.000 0.288 90 Y C 2.482 178.428 175.900 0.075 0.000 1.155 90 Y CA 0.738 58.800 58.100 -0.063 0.000 1.203 90 Y CB 0.023 38.459 38.460 -0.040 0.000 0.980 90 Y HN 0.584 nan 8.280 nan 0.000 0.530 91 I N 0.041 120.885 120.570 0.458 0.000 2.286 91 I HA -0.280 3.888 4.170 -0.003 0.000 0.248 91 I C 1.638 177.839 176.117 0.141 0.000 1.115 91 I CA 1.549 63.034 61.300 0.308 0.000 1.392 91 I CB -0.980 37.201 38.000 0.302 0.000 1.065 91 I HN 0.263 nan 8.210 nan 0.000 0.418 92 D N 0.493 120.960 120.400 0.113 0.000 2.144 92 D HA -0.096 4.542 4.640 -0.003 0.000 0.200 92 D C 2.427 178.682 176.300 -0.075 0.000 0.978 92 D CA 0.791 54.786 54.000 -0.008 0.000 0.833 92 D CB -0.107 40.678 40.800 -0.025 0.000 0.961 92 D HN 0.120 nan 8.370 nan 0.000 0.470 93 V N 1.140 120.976 119.914 -0.131 0.000 2.343 93 V HA -0.224 3.895 4.120 -0.003 0.000 0.247 93 V C 2.651 178.759 176.094 0.024 0.000 1.051 93 V CA 1.149 63.351 62.300 -0.163 0.000 1.036 93 V CB -0.455 31.137 31.823 -0.384 0.000 0.654 93 V HN 0.201 nan 8.190 nan 0.000 0.451 94 L N -0.598 120.622 121.223 -0.003 0.000 2.046 94 L HA -0.224 4.114 4.340 -0.003 0.000 0.208 94 L C 2.621 179.465 176.870 -0.043 0.000 1.077 94 L CA 1.782 56.576 54.840 -0.076 0.000 0.747 94 L CB -0.606 41.344 42.059 -0.181 0.000 0.896 94 L HN 0.295 nan 8.230 nan 0.000 0.432 95 K N 0.201 120.583 120.400 -0.030 0.000 2.032 95 K HA -0.194 4.125 4.320 -0.003 0.000 0.209 95 K C 2.034 178.587 176.600 -0.078 0.000 1.048 95 K CA 1.535 57.802 56.287 -0.034 0.000 0.927 95 K CB -0.306 32.171 32.500 -0.039 0.000 0.712 95 K HN 0.222 nan 8.250 nan 0.000 0.441 96 I N 0.132 120.615 120.570 -0.144 0.000 2.091 96 I HA -0.296 3.872 4.170 -0.003 0.000 0.239 96 I C 2.030 177.943 176.117 -0.340 0.000 1.061 96 I CA 1.540 62.667 61.300 -0.288 0.000 1.317 96 I CB -0.326 37.397 38.000 -0.462 0.000 1.031 96 I HN 0.048 nan 8.210 nan 0.000 0.401 97 F N 0.310 120.203 119.950 -0.095 0.000 2.502 97 F HA -0.057 4.468 4.527 -0.003 0.000 0.298 97 F C 2.079 177.808 175.800 -0.120 0.000 1.111 97 F CA 0.893 58.836 58.000 -0.095 0.000 1.445 97 F CB -0.366 38.576 39.000 -0.096 0.000 1.081 97 F HN -0.008 nan 8.300 nan 0.000 0.558 98 L N -1.592 119.639 121.223 0.013 0.000 2.554 98 L HA -0.004 4.334 4.340 -0.003 0.000 0.226 98 L C 1.479 178.276 176.870 -0.121 0.000 1.137 98 L CA 0.524 55.340 54.840 -0.040 0.000 0.863 98 L CB -0.365 41.739 42.059 0.075 0.000 0.985 98 L HN -0.048 nan 8.230 nan 0.000 0.451 99 S N -0.273 115.369 115.700 -0.097 0.000 2.554 99 S HA 0.316 4.784 4.470 -0.003 0.000 0.226 99 S C 0.767 175.306 174.600 -0.103 0.000 0.980 99 S CA -0.221 57.925 58.200 -0.091 0.000 0.939 99 S CB 0.219 63.372 63.200 -0.080 0.000 0.832 99 S HN 0.173 nan 8.310 nan 0.000 0.486 100 I N 2.714 123.221 120.570 -0.105 0.000 2.318 100 I HA 0.254 4.422 4.170 -0.003 0.000 0.285 100 I C 0.447 176.570 176.117 0.010 0.000 1.127 100 I CA -0.279 60.989 61.300 -0.054 0.000 1.243 100 I CB -0.506 37.470 38.000 -0.040 0.000 1.498 100 I HN 0.361 nan 8.210 nan 0.000 0.535 110 D N 0.515 120.878 120.400 -0.062 0.000 2.149 110 D HA -0.063 4.576 4.640 -0.003 0.000 0.201 110 D C 2.058 178.294 176.300 -0.106 0.000 0.972 110 D CA 0.902 54.863 54.000 -0.066 0.000 0.835 110 D CB 0.119 40.892 40.800 -0.045 0.000 0.966 110 D HN 0.122 nan 8.370 nan 0.000 0.476 111 L N 0.775 121.930 121.223 -0.114 0.000 2.083 111 L HA -0.030 4.309 4.340 -0.003 0.000 0.209 111 L C 2.291 179.036 176.870 -0.208 0.000 1.083 111 L CA 1.590 56.343 54.840 -0.144 0.000 0.752 111 L CB -0.571 41.421 42.059 -0.112 0.000 0.899 111 L HN -0.028 nan 8.230 nan 0.000 0.433 112 R N -0.921 119.435 120.500 -0.240 0.000 2.092 112 R HA -0.192 4.146 4.340 -0.003 0.000 0.231 112 R C 2.205 178.251 176.300 -0.423 0.000 1.119 112 R CA 1.322 57.178 56.100 -0.407 0.000 0.970 112 R CB -0.106 29.943 30.300 -0.418 0.000 0.864 112 R HN 0.325 nan 8.270 nan 0.000 0.440 113 E N 0.796 120.852 120.200 -0.240 0.000 2.110 113 E HA -0.197 4.151 4.350 -0.003 0.000 0.193 113 E C 1.709 178.166 176.600 -0.239 0.000 0.988 113 E CA 1.524 57.824 56.400 -0.167 0.000 0.804 113 E CB 0.037 29.697 29.700 -0.067 0.000 0.745 113 E HN 0.251 nan 8.360 nan 0.000 0.458 114 K N -0.549 119.717 120.400 -0.223 0.000 2.057 114 K HA -0.084 4.234 4.320 -0.003 0.000 0.207 114 K C 1.994 178.466 176.600 -0.214 0.000 1.049 114 K CA 1.180 57.345 56.287 -0.203 0.000 0.931 114 K CB -0.232 32.148 32.500 -0.200 0.000 0.714 114 K HN 0.171 nan 8.250 nan 0.000 0.440 115 A N 1.211 123.858 122.820 -0.287 0.000 1.902 115 A HA -0.141 4.177 4.320 -0.003 0.000 0.217 115 A C 2.067 179.445 177.584 -0.343 0.000 1.181 115 A CA 1.484 53.364 52.037 -0.263 0.000 0.623 115 A CB -0.596 18.184 19.000 -0.366 0.000 0.818 115 A HN 0.331 nan 8.150 nan 0.000 0.443 116 I N -1.047 119.154 120.570 -0.615 0.000 2.208 116 I HA -0.277 3.891 4.170 -0.003 0.000 0.245 116 I C 2.737 178.786 176.117 -0.114 0.000 1.097 116 I CA 1.881 62.915 61.300 -0.443 0.000 1.363 116 I CB -0.312 37.541 38.000 -0.244 0.000 1.051 116 I HN 0.387 nan 8.210 nan 0.000 0.413 117 R N 0.612 120.957 120.500 -0.258 0.000 2.075 117 R HA -0.149 4.190 4.340 -0.003 0.000 0.232 117 R C 2.383 178.663 176.300 -0.035 0.000 1.126 117 R CA 1.455 57.346 56.100 -0.349 0.000 0.963 117 R CB -0.354 29.546 30.300 -0.667 0.000 0.858 117 R HN 0.214 nan 8.270 nan 0.000 0.435 118 V N 0.732 120.681 119.914 0.059 0.000 2.343 118 V HA -0.165 3.953 4.120 -0.003 0.000 0.247 118 V C 2.178 178.460 176.094 0.314 0.000 1.051 118 V CA 2.109 64.559 62.300 0.249 0.000 1.036 118 V CB -0.351 31.678 31.823 0.343 0.000 0.654 118 V HN 0.550 nan 8.190 nan 0.000 0.451 119 A N -0.820 122.117 122.820 0.195 0.000 1.933 119 A HA -0.177 4.141 4.320 -0.003 0.000 0.218 119 A C 2.416 180.117 177.584 0.194 0.000 1.175 119 A CA 2.254 54.370 52.037 0.132 0.000 0.628 119 A CB -0.790 18.397 19.000 0.311 0.000 0.814 119 A HN 0.594 nan 8.150 nan 0.000 0.444 120 S N -1.036 114.778 115.700 0.189 0.000 2.399 120 S HA -0.096 4.373 4.470 -0.003 0.000 0.231 120 S C 1.687 176.429 174.600 0.237 0.000 1.022 120 S CA 1.261 59.593 58.200 0.220 0.000 0.983 120 S CB -0.192 63.135 63.200 0.211 0.000 0.803 120 S HN 0.387 nan 8.310 nan 0.000 0.480 121 V N 0.666 120.702 119.914 0.204 0.000 3.506 121 V HA 0.108 4.226 4.120 -0.003 0.000 0.263 121 V C 1.428 177.581 176.094 0.099 0.000 1.203 121 V CA 0.481 62.847 62.300 0.110 0.000 1.133 121 V CB -0.638 31.224 31.823 0.065 0.000 0.802 121 V HN 0.340 nan 8.190 nan 0.000 0.459 122 F N 1.770 121.702 119.950 -0.029 0.000 2.063 122 F HA -0.105 4.421 4.527 -0.002 0.000 0.298 122 F C 0.044 175.723 175.800 -0.201 0.000 1.109 122 F CA 2.647 60.600 58.000 -0.079 0.000 1.212 122 F CB -1.894 37.066 39.000 -0.067 0.000 0.973 122 F HN 0.318 nan 8.300 nan 0.000 0.480 123 P HA -0.103 nan 4.420 nan 0.000 0.218 123 P C 1.587 178.834 177.300 -0.089 0.000 1.149 123 P CA 2.028 64.921 63.100 -0.346 0.000 0.817 123 P CB -0.200 31.192 31.700 -0.514 0.000 0.785 124 T N -0.645 113.806 114.554 -0.171 0.000 2.777 124 T HA -0.072 4.276 4.350 -0.003 0.000 0.266 124 T C 1.754 176.187 174.700 -0.445 0.000 1.040 124 T CA 0.979 62.848 62.100 -0.385 0.000 1.141 124 T CB -0.827 67.747 68.868 -0.490 0.000 0.868 124 T HN 0.069 nan 8.240 nan 0.000 0.444 125 I N 0.867 121.250 120.570 -0.312 0.000 2.163 125 I HA -0.162 4.007 4.170 -0.003 0.000 0.243 125 I C 2.289 178.396 176.117 -0.016 0.000 1.085 125 I CA 1.316 62.442 61.300 -0.291 0.000 1.347 125 I CB -0.411 37.422 38.000 -0.278 0.000 1.044 125 I HN 0.202 nan 8.210 nan 0.000 0.408 126 L N 0.353 121.615 121.223 0.065 0.000 2.027 126 L HA -0.185 4.153 4.340 -0.003 0.000 0.206 126 L C 2.884 179.985 176.870 0.384 0.000 1.074 126 L CA 1.404 56.410 54.840 0.278 0.000 0.745 126 L CB -0.882 41.272 42.059 0.157 0.000 0.898 126 L HN 0.238 nan 8.230 nan 0.000 0.433 127 A N -0.640 122.369 122.820 0.316 0.000 1.877 127 A HA -0.231 4.088 4.320 -0.003 0.000 0.216 127 A C 2.141 179.962 177.584 0.395 0.000 1.186 127 A CA 1.416 53.629 52.037 0.293 0.000 0.620 127 A CB -0.828 18.300 19.000 0.213 0.000 0.822 127 A HN 0.318 nan 8.150 nan 0.000 0.443 128 Y N -1.714 118.662 120.300 0.127 0.000 2.165 128 Y HA -0.221 4.328 4.550 -0.001 0.000 0.286 128 Y C 2.313 178.283 175.900 0.116 0.000 1.155 128 Y CA 0.944 59.079 58.100 0.059 0.000 1.164 128 Y CB -1.291 37.130 38.460 -0.064 0.000 0.978 128 Y HN 0.543 nan 8.280 nan 0.000 0.513 129 Y N -0.810 119.665 120.300 0.292 0.000 2.242 129 Y HA -0.287 4.262 4.550 -0.002 0.000 0.291 129 Y C 2.558 178.676 175.900 0.363 0.000 1.137 129 Y CA 1.377 59.657 58.100 0.301 0.000 1.181 129 Y CB -0.750 37.871 38.460 0.268 0.000 0.989 129 Y HN 0.138 nan 8.280 nan 0.000 0.527 130 Y N 1.028 121.546 120.300 0.363 0.000 2.114 130 Y HA -0.233 4.317 4.550 -0.001 0.000 0.284 130 Y C 2.368 178.283 175.900 0.025 0.000 1.143 130 Y CA 1.944 60.189 58.100 0.241 0.000 1.135 130 Y CB -0.394 38.163 38.460 0.162 0.000 0.980 130 Y HN -0.070 nan 8.280 nan 0.000 0.499 131 R N -0.608 119.890 120.500 -0.004 0.000 2.073 131 R HA -0.233 4.106 4.340 -0.003 0.000 0.234 131 R C 2.198 178.401 176.300 -0.161 0.000 1.134 131 R CA 1.862 57.879 56.100 -0.139 0.000 0.952 131 R CB -1.798 28.498 30.300 -0.008 0.000 0.850 131 R HN 0.550 nan 8.270 nan 0.000 0.433 132 Y N 2.455 122.603 120.300 -0.253 0.000 2.097 132 Y HA -0.267 4.282 4.550 -0.003 0.000 0.282 132 Y C 2.538 178.224 175.900 -0.357 0.000 1.152 132 Y CA 1.986 59.890 58.100 -0.326 0.000 1.136 132 Y CB -0.665 37.506 38.460 -0.481 0.000 0.975 132 Y HN 0.175 nan 8.280 nan 0.000 0.498 133 S N -0.346 114.908 115.700 -0.745 0.000 2.419 133 S HA -0.186 4.282 4.470 -0.003 0.000 0.235 133 S C 1.537 175.835 174.600 -0.504 0.000 1.019 133 S CA 1.513 59.248 58.200 -0.774 0.000 0.982 133 S CB -0.477 62.338 63.200 -0.642 0.000 0.789 133 S HN 0.591 nan 8.310 nan 0.000 0.490 134 K N 0.660 120.797 120.400 -0.438 0.000 2.397 134 K HA 0.314 4.632 4.320 -0.003 0.000 0.202 134 K C 0.969 177.410 176.600 -0.265 0.000 1.022 134 K CA 0.271 56.353 56.287 -0.343 0.000 1.141 134 K CB 0.131 32.379 32.500 -0.421 0.000 0.857 134 K HN 0.488 nan 8.250 nan 0.000 0.514 135 G N 2.501 111.137 108.800 -0.273 0.000 2.225 135 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.267 135 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.267 135 G C -0.256 174.580 174.900 -0.107 0.000 1.024 135 G CA 0.500 45.498 45.100 -0.169 0.000 0.784 135 G HN 0.266 nan 8.290 nan 0.000 0.507 136 K N -0.043 120.286 120.400 -0.118 0.000 2.123 136 K HA 0.452 4.770 4.320 -0.003 0.000 0.248 136 K C 0.200 176.780 176.600 -0.034 0.000 0.969 136 K CA -0.938 55.300 56.287 -0.083 0.000 0.882 136 K CB 1.024 33.454 32.500 -0.116 0.000 1.080 136 K HN 0.083 nan 8.250 nan 0.000 0.441 137 E N 1.837 122.022 120.200 -0.025 0.000 2.392 137 E HA 0.057 4.405 4.350 -0.003 0.000 0.264 137 E C 0.105 176.692 176.600 -0.021 0.000 1.024 137 E CA -0.004 56.391 56.400 -0.009 0.000 0.903 137 E CB 0.474 30.166 29.700 -0.013 0.000 0.963 137 E HN 0.342 nan 8.360 nan 0.000 0.432 138 L N 2.722 123.921 121.223 -0.040 0.000 2.461 138 L HA 0.151 4.490 4.340 -0.003 0.000 0.272 138 L C 0.634 177.485 176.870 -0.031 0.000 1.197 138 L CA 0.177 54.949 54.840 -0.114 0.000 0.836 138 L CB 0.166 42.013 42.059 -0.353 0.000 1.105 138 L HN 0.333 nan 8.230 nan 0.000 0.477 139 I N 3.516 124.116 120.570 0.050 0.000 2.390 139 I HA 0.256 4.424 4.170 -0.003 0.000 0.283 139 I C 0.022 176.285 176.117 0.244 0.000 1.016 139 I CA -0.762 60.613 61.300 0.126 0.000 1.151 139 I CB 0.938 38.996 38.000 0.096 0.000 1.293 139 I HN 0.552 nan 8.210 nan 0.000 0.458 140 R N 5.462 126.090 120.500 0.214 0.000 2.734 140 R HA 0.226 4.564 4.340 -0.003 0.000 0.266 140 R C -2.359 174.080 176.300 0.232 0.000 1.044 140 R CA -1.557 54.702 56.100 0.265 0.000 1.128 140 R CB -0.270 30.133 30.300 0.171 0.000 1.010 140 R HN 0.221 nan 8.270 nan 0.000 0.461 141 P HA 0.093 nan 4.420 nan 0.000 0.268 141 P C -0.472 176.884 177.300 0.093 0.000 1.205 141 P CA 0.275 63.450 63.100 0.125 0.000 0.771 141 P CB 0.497 32.241 31.700 0.074 0.000 0.858 142 R N 2.445 122.983 120.500 0.063 0.000 2.265 142 R HA 0.207 4.545 4.340 -0.003 0.000 0.328 142 R C 1.187 177.490 176.300 0.005 0.000 0.969 142 R CA -0.564 55.542 56.100 0.009 0.000 0.832 142 R CB 0.982 31.236 30.300 -0.077 0.000 1.139 142 R HN 0.428 nan 8.270 nan 0.000 0.457 143 K N 1.643 122.046 120.400 0.005 0.000 2.442 143 K HA -0.114 4.204 4.320 -0.003 0.000 0.198 143 K C 0.746 177.343 176.600 -0.005 0.000 1.042 143 K CA 1.268 57.556 56.287 0.001 0.000 0.958 143 K CB 0.323 32.822 32.500 -0.002 0.000 0.766 143 K HN 0.593 nan 8.250 nan 0.000 0.474 144 D N -0.011 120.379 120.400 -0.017 0.000 2.340 144 D HA -0.048 4.590 4.640 -0.003 0.000 0.220 144 D C 0.410 176.701 176.300 -0.015 0.000 1.039 144 D CA 0.115 54.104 54.000 -0.019 0.000 0.866 144 D CB 0.114 40.895 40.800 -0.030 0.000 0.913 144 D HN 0.138 nan 8.370 nan 0.000 0.523 145 L N 0.982 122.199 121.223 -0.010 0.000 2.330 145 L HA 0.293 4.632 4.340 -0.003 0.000 0.271 145 L C 0.892 177.792 176.870 0.049 0.000 1.013 145 L CA -1.063 53.783 54.840 0.011 0.000 0.816 145 L CB 1.894 43.952 42.059 -0.003 0.000 1.287 145 L HN -0.055 nan 8.230 nan 0.000 0.435 146 S N -1.176 114.569 115.700 0.076 0.000 2.608 146 S HA -0.002 4.466 4.470 -0.003 0.000 0.261 146 S C 1.053 175.733 174.600 0.133 0.000 1.314 146 S CA -0.050 58.218 58.200 0.113 0.000 0.992 146 S CB 0.701 63.982 63.200 0.135 0.000 0.935 146 S HN 0.724 nan 8.310 nan 0.000 0.564 147 H N 0.838 119.922 119.070 0.023 0.000 2.289 147 H HA -0.084 4.470 4.556 -0.002 0.000 0.296 147 H C 1.602 176.918 175.328 -0.019 0.000 1.091 147 H CA 2.620 58.622 56.048 -0.077 0.000 1.274 147 H CB -0.617 28.987 29.762 -0.263 0.000 1.364 147 H HN 0.372 nan 8.280 nan 0.000 0.490 148 V N 0.303 120.275 119.914 0.097 0.000 2.407 148 V HA -0.140 3.978 4.120 -0.003 0.000 0.245 148 V C 2.262 178.522 176.094 0.277 0.000 1.041 148 V CA 1.866 64.305 62.300 0.231 0.000 1.040 148 V CB -0.438 31.608 31.823 0.372 0.000 0.671 148 V HN 0.455 nan 8.190 nan 0.000 0.455 149 E N 0.585 120.910 120.200 0.207 0.000 2.058 149 E HA -0.302 4.046 4.350 -0.003 0.000 0.194 149 E C 2.106 178.856 176.600 0.250 0.000 0.997 149 E CA 1.789 58.310 56.400 0.202 0.000 0.801 149 E CB -0.258 29.521 29.700 0.132 0.000 0.746 149 E HN 0.631 nan 8.360 nan 0.000 0.450 150 N N 0.068 118.878 118.700 0.183 0.000 2.166 150 N HA -0.193 4.546 4.740 -0.003 0.000 0.186 150 N C 1.585 177.235 175.510 0.234 0.000 1.019 150 N CA 0.879 54.038 53.050 0.181 0.000 0.856 150 N CB -0.184 38.362 38.487 0.098 0.000 0.993 150 N HN 0.082 nan 8.380 nan 0.000 0.426 151 F N 0.285 120.256 119.950 0.034 0.000 2.102 151 F HA -0.126 4.399 4.527 -0.003 0.000 0.298 151 F C 2.024 177.889 175.800 0.108 0.000 1.105 151 F CA 1.256 59.264 58.000 0.014 0.000 1.239 151 F CB -1.192 37.793 39.000 -0.025 0.000 0.991 151 F HN 0.143 nan 8.300 nan 0.000 0.474 152 Y N -0.870 119.392 120.300 -0.062 0.000 2.224 152 Y HA -0.299 4.250 4.550 -0.002 0.000 0.289 152 Y C 2.442 178.295 175.900 -0.080 0.000 1.146 152 Y CA 2.275 60.303 58.100 -0.121 0.000 1.182 152 Y CB -0.864 37.682 38.460 0.142 0.000 0.983 152 Y HN 0.234 nan 8.280 nan 0.000 0.524 153 Y N -0.365 120.001 120.300 0.109 0.000 2.263 153 Y HA -0.232 4.316 4.550 -0.002 0.000 0.292 153 Y C 2.232 178.111 175.900 -0.035 0.000 1.130 153 Y CA 1.755 59.899 58.100 0.073 0.000 1.179 153 Y CB -0.228 38.301 38.460 0.115 0.000 0.998 153 Y HN 0.085 nan 8.280 nan 0.000 0.532 154 M N -1.184 118.455 119.600 0.065 0.000 2.374 154 M HA -0.215 4.263 4.480 -0.003 0.000 0.264 154 M C 1.793 177.996 176.300 -0.163 0.000 1.067 154 M CA 1.002 56.323 55.300 0.036 0.000 1.103 154 M CB -0.126 32.556 32.600 0.137 0.000 1.402 154 M HN 0.326 nan 8.290 nan 0.000 0.444 155 M N -0.912 118.388 119.600 -0.499 0.000 2.191 155 M HA 0.008 4.487 4.480 -0.003 0.000 0.262 155 M C 1.220 176.995 176.300 -0.876 0.000 1.083 155 M CA 1.744 56.497 55.300 -0.910 0.000 1.154 155 M CB -0.410 31.052 32.600 -1.896 0.000 1.344 155 M HN 0.195 nan 8.290 nan 0.000 0.431 156 F N -0.645 119.040 119.950 -0.442 0.000 2.682 156 F HA 0.424 4.949 4.527 -0.003 0.000 0.308 156 F C 1.478 177.049 175.800 -0.381 0.000 1.093 156 F CA 0.023 57.788 58.000 -0.393 0.000 1.244 156 F CB -0.740 37.925 39.000 -0.559 0.000 1.052 156 F HN 0.369 nan 8.300 nan 0.000 0.573 157 G N 1.416 109.940 108.800 -0.461 0.000 2.225 157 G HA2 -0.272 3.687 3.960 -0.003 0.000 0.267 157 G HA3 -0.272 3.687 3.960 -0.003 0.000 0.267 157 G C 0.011 174.484 174.900 -0.713 0.000 1.024 157 G CA 0.736 45.335 45.100 -0.835 0.000 0.784 157 G HN 0.535 nan 8.290 nan 0.000 0.507 158 E N -1.853 118.136 120.200 -0.352 0.000 2.430 158 E HA 0.717 5.065 4.350 -0.003 0.000 0.279 158 E C -0.762 176.100 176.600 0.437 0.000 1.003 158 E CA -1.397 55.080 56.400 0.128 0.000 0.801 158 E CB 1.361 31.133 29.700 0.120 0.000 1.313 158 E HN 0.152 nan 8.360 nan 0.000 0.459 159 R N 1.100 121.827 120.500 0.379 0.000 2.562 159 R HA 0.474 4.812 4.340 -0.003 0.000 0.298 159 R C -0.875 175.494 176.300 0.114 0.000 0.961 159 R CA -0.850 55.418 56.100 0.281 0.000 0.881 159 R CB 1.686 32.118 30.300 0.219 0.000 1.159 159 R HN 0.585 nan 8.270 nan 0.000 0.450 160 N N 0.913 119.572 118.700 -0.068 0.000 2.329 160 N HA 0.005 4.743 4.740 -0.003 0.000 0.282 160 N C 0.151 175.564 175.510 -0.163 0.000 1.198 160 N CA -0.338 52.645 53.050 -0.111 0.000 0.790 160 N CB 2.189 40.603 38.487 -0.121 0.000 1.579 160 N HN 0.691 nan 8.380 nan 0.000 0.475 161 E N 1.348 121.494 120.200 -0.091 0.000 2.204 161 E HA -0.140 4.208 4.350 -0.003 0.000 0.195 161 E C 0.612 177.147 176.600 -0.108 0.000 0.990 161 E CA 1.184 57.539 56.400 -0.075 0.000 0.821 161 E CB 0.222 29.898 29.700 -0.039 0.000 0.750 161 E HN 0.489 nan 8.360 nan 0.000 0.477 162 K N 0.257 120.577 120.400 -0.133 0.000 2.360 162 K HA -0.117 4.201 4.320 -0.003 0.000 0.201 162 K C 1.898 178.417 176.600 -0.135 0.000 1.046 162 K CA 0.889 57.111 56.287 -0.109 0.000 0.940 162 K CB -0.076 32.406 32.500 -0.029 0.000 0.748 162 K HN 0.256 nan 8.250 nan 0.000 0.465 163 I N 0.798 121.231 120.570 -0.229 0.000 2.248 163 I HA -0.362 3.806 4.170 -0.003 0.000 0.248 163 I C 2.185 178.286 176.117 -0.025 0.000 1.107 163 I CA 1.362 62.571 61.300 -0.153 0.000 1.373 163 I CB -0.239 37.670 38.000 -0.152 0.000 1.055 163 I HN 0.184 nan 8.210 nan 0.000 0.418 164 R N 0.527 121.007 120.500 -0.035 0.000 2.105 164 R HA -0.161 4.177 4.340 -0.003 0.000 0.239 164 R C 2.280 178.575 176.300 -0.008 0.000 1.135 164 R CA 1.301 57.400 56.100 -0.002 0.000 0.967 164 R CB -0.406 29.884 30.300 -0.018 0.000 0.861 164 R HN 0.396 nan 8.270 nan 0.000 0.442 165 L N 0.234 121.421 121.223 -0.059 0.000 2.056 165 L HA -0.163 4.176 4.340 -0.003 0.000 0.207 165 L C 2.430 179.279 176.870 -0.036 0.000 1.078 165 L CA 0.617 55.420 54.840 -0.062 0.000 0.749 165 L CB -0.523 41.469 42.059 -0.112 0.000 0.901 165 L HN 0.174 nan 8.230 nan 0.000 0.433 166 L N 0.474 121.681 121.223 -0.026 0.000 2.046 166 L HA -0.205 4.134 4.340 -0.003 0.000 0.208 166 L C 2.441 179.196 176.870 -0.193 0.000 1.077 166 L CA 1.808 56.576 54.840 -0.120 0.000 0.747 166 L CB -0.536 41.509 42.059 -0.023 0.000 0.896 166 L HN 0.262 nan 8.230 nan 0.000 0.432 167 E N -1.041 119.180 120.200 0.035 0.000 2.077 167 E HA -0.193 4.156 4.350 -0.003 0.000 0.193 167 E C 2.111 178.795 176.600 0.140 0.000 0.989 167 E CA 1.444 57.972 56.400 0.213 0.000 0.800 167 E CB -0.099 29.737 29.700 0.226 0.000 0.746 167 E HN 0.547 nan 8.360 nan 0.000 0.452 168 S N 0.183 115.906 115.700 0.038 0.000 2.368 168 S HA -0.187 4.282 4.470 -0.003 0.000 0.225 168 S C 1.994 176.514 174.600 -0.133 0.000 1.030 168 S CA 0.968 59.136 58.200 -0.054 0.000 0.999 168 S CB -0.346 62.861 63.200 0.012 0.000 0.844 168 S HN 0.508 nan 8.310 nan 0.000 0.459 169 A N 1.152 123.907 122.820 -0.108 0.000 1.877 169 A HA -0.058 4.261 4.320 -0.003 0.000 0.216 169 A C 1.830 179.407 177.584 -0.012 0.000 1.186 169 A CA 1.390 53.344 52.037 -0.139 0.000 0.620 169 A CB -0.872 18.021 19.000 -0.177 0.000 0.822 169 A HN 0.429 nan 8.150 nan 0.000 0.443 170 F N 0.137 120.133 119.950 0.076 0.000 2.095 170 F HA -0.140 4.385 4.527 -0.003 0.000 0.298 170 F C 2.230 178.005 175.800 -0.042 0.000 1.104 170 F CA 0.798 58.854 58.000 0.094 0.000 1.232 170 F CB -0.869 38.324 39.000 0.322 0.000 0.987 170 F HN 0.124 nan 8.300 nan 0.000 0.475 171 I N -0.356 120.296 120.570 0.137 0.000 2.208 171 I HA -0.333 3.836 4.170 -0.003 0.000 0.245 171 I C 2.343 178.454 176.117 -0.009 0.000 1.097 171 I CA 1.297 62.598 61.300 0.001 0.000 1.363 171 I CB -0.642 37.334 38.000 -0.039 0.000 1.051 171 I HN 0.102 nan 8.210 nan 0.000 0.413 172 L N 0.024 121.173 121.223 -0.124 0.000 2.191 172 L HA -0.175 4.164 4.340 -0.003 0.000 0.212 172 L C 2.074 178.920 176.870 -0.041 0.000 1.103 172 L CA 1.122 55.857 54.840 -0.174 0.000 0.769 172 L CB -0.279 41.606 42.059 -0.290 0.000 0.908 172 L HN 0.312 nan 8.230 nan 0.000 0.438 173 L N -1.579 119.627 121.223 -0.027 0.000 2.607 173 L HA 0.068 4.406 4.340 -0.003 0.000 0.228 173 L C 2.198 179.105 176.870 0.061 0.000 1.123 173 L CA -0.147 54.667 54.840 -0.043 0.000 0.890 173 L CB -0.044 41.878 42.059 -0.229 0.000 1.103 173 L HN 0.244 nan 8.230 nan 0.000 0.468 174 M N -0.038 119.568 119.600 0.009 0.000 2.213 174 M HA -0.115 4.363 4.480 -0.003 0.000 0.263 174 M C 0.577 176.729 176.300 -0.246 0.000 1.062 174 M CA 1.447 56.632 55.300 -0.191 0.000 1.105 174 M CB 0.085 32.482 32.600 -0.338 0.000 1.385 174 M HN 0.165 nan 8.290 nan 0.000 0.417 175 E N -0.529 119.589 120.200 -0.137 0.000 2.363 175 E HA 0.257 4.606 4.350 -0.003 0.000 0.281 175 E C -1.120 175.549 176.600 0.114 0.000 0.953 175 E CA -0.488 55.823 56.400 -0.148 0.000 0.778 175 E CB 1.414 30.788 29.700 -0.544 0.000 1.220 175 E HN 0.089 nan 8.360 nan 0.000 0.431 176 Q N 3.533 123.420 119.800 0.146 0.000 3.976 176 Q HA 0.249 4.588 4.340 -0.003 0.000 0.198 176 Q C -1.002 175.076 176.000 0.131 0.000 0.817 176 Q CA 0.088 56.001 55.803 0.184 0.000 0.819 176 Q CB 0.061 28.937 28.738 0.230 0.000 1.556 176 Q HN 0.802 nan 8.270 nan 0.000 0.416 177 D N 0.051 120.538 120.400 0.145 0.000 3.301 177 D HA -0.248 4.391 4.640 -0.003 0.000 0.217 177 D C -0.211 176.020 176.300 -0.115 0.000 1.548 177 D CA 1.592 55.636 54.000 0.074 0.000 1.118 177 D CB -0.216 40.615 40.800 0.051 0.000 0.684 177 D HN 0.440 nan 8.370 nan 0.000 0.821 178 I N 2.027 122.529 120.570 -0.113 0.000 2.410 178 I HA 0.217 4.385 4.170 -0.003 0.000 0.288 178 I C 0.450 176.501 176.117 -0.110 0.000 1.106 178 I CA -0.154 61.053 61.300 -0.155 0.000 1.389 178 I CB -2.162 35.730 38.000 -0.180 0.000 1.561 178 I HN 0.310 nan 8.210 nan 0.000 0.605 179 N N 1.785 120.472 118.700 -0.021 0.000 2.317 179 N HA 0.305 5.044 4.740 -0.003 0.000 0.245 179 N C 1.379 176.878 175.510 -0.018 0.000 1.294 179 N CA 0.045 53.083 53.050 -0.019 0.000 0.924 179 N CB 0.783 39.353 38.487 0.138 0.000 1.186 179 N HN 0.227 nan 8.380 nan 0.000 0.495 180 A N 0.205 122.907 122.820 -0.197 0.000 1.892 180 A HA -0.267 4.051 4.320 -0.003 0.000 0.218 180 A C 2.228 179.859 177.584 0.077 0.000 1.188 180 A CA 2.501 54.470 52.037 -0.113 0.000 0.631 180 A CB -1.670 17.125 19.000 -0.342 0.000 0.822 180 A HN 0.839 nan 8.150 nan 0.000 0.447 181 S N -1.543 114.327 115.700 0.283 0.000 2.371 181 S HA -0.123 4.346 4.470 -0.003 0.000 0.224 181 S C 1.859 176.427 174.600 -0.054 0.000 1.029 181 S CA 1.793 60.094 58.200 0.169 0.000 0.978 181 S CB -1.136 62.307 63.200 0.405 0.000 0.833 181 S HN 0.471 nan 8.310 nan 0.000 0.466 182 T N 1.694 116.370 114.554 0.204 0.000 2.821 182 T HA 0.047 4.395 4.350 -0.003 0.000 0.267 182 T C 1.274 175.976 174.700 0.003 0.000 1.046 182 T CA 1.255 63.429 62.100 0.124 0.000 1.139 182 T CB -0.523 68.414 68.868 0.115 0.000 0.871 182 T HN 0.420 nan 8.240 nan 0.000 0.454 183 F N 2.260 122.125 119.950 -0.142 0.000 2.186 183 F HA 0.097 4.622 4.527 -0.003 0.000 0.299 183 F C 2.400 178.089 175.800 -0.185 0.000 1.090 183 F CA 0.496 58.392 58.000 -0.173 0.000 1.307 183 F CB -0.892 38.023 39.000 -0.143 0.000 1.019 183 F HN 0.140 nan 8.300 nan 0.000 0.489 184 A N 0.303 123.000 122.820 -0.205 0.000 1.902 184 A HA -0.067 4.252 4.320 -0.003 0.000 0.217 184 A C 2.462 179.843 177.584 -0.337 0.000 1.181 184 A CA 1.919 53.768 52.037 -0.314 0.000 0.623 184 A CB -1.533 17.330 19.000 -0.229 0.000 0.818 184 A HN 0.443 nan 8.150 nan 0.000 0.443 185 A N -0.371 122.247 122.820 -0.336 0.000 1.933 185 A HA -0.020 4.298 4.320 -0.003 0.000 0.218 185 A C 2.163 179.603 177.584 -0.240 0.000 1.175 185 A CA 1.470 53.328 52.037 -0.298 0.000 0.628 185 A CB -0.538 18.269 19.000 -0.321 0.000 0.814 185 A HN 0.482 nan 8.150 nan 0.000 0.444 186 L N -0.734 120.322 121.223 -0.277 0.000 2.056 186 L HA -0.127 4.212 4.340 -0.003 0.000 0.207 186 L C 2.518 179.135 176.870 -0.422 0.000 1.078 186 L CA 0.885 55.506 54.840 -0.364 0.000 0.749 186 L CB -0.597 41.213 42.059 -0.416 0.000 0.901 186 L HN 0.234 nan 8.230 nan 0.000 0.433 187 V N 0.415 120.029 119.914 -0.500 0.000 2.287 187 V HA -0.306 3.813 4.120 -0.003 0.000 0.248 187 V C 2.324 178.265 176.094 -0.255 0.000 1.053 187 V CA 1.924 63.963 62.300 -0.436 0.000 1.027 187 V CB -0.303 31.198 31.823 -0.537 0.000 0.646 187 V HN 0.313 nan 8.190 nan 0.000 0.447 188 I N 0.354 120.785 120.570 -0.232 0.000 2.252 188 I HA -0.200 3.968 4.170 -0.003 0.000 0.245 188 I C 2.627 178.681 176.117 -0.106 0.000 1.102 188 I CA 1.419 62.628 61.300 -0.152 0.000 1.385 188 I CB -0.581 37.330 38.000 -0.148 0.000 1.064 188 I HN 0.276 nan 8.210 nan 0.000 0.414 189 A N 0.656 123.411 122.820 -0.109 0.000 1.972 189 A HA -0.213 4.106 4.320 -0.003 0.000 0.219 189 A C 2.450 180.048 177.584 0.023 0.000 1.169 189 A CA 1.946 53.960 52.037 -0.039 0.000 0.635 189 A CB -0.781 18.207 19.000 -0.020 0.000 0.810 189 A HN 0.532 nan 8.150 nan 0.000 0.446 190 S N -0.104 115.602 115.700 0.010 0.000 2.474 190 S HA -0.129 4.339 4.470 -0.003 0.000 0.235 190 S C 1.652 176.284 174.600 0.054 0.000 0.997 190 S CA 1.746 60.017 58.200 0.118 0.000 0.949 190 S CB -1.139 62.118 63.200 0.095 0.000 0.766 190 S HN 0.802 nan 8.310 nan 0.000 0.517 191 T N -0.651 113.904 114.554 0.002 0.000 3.129 191 T HA 0.364 4.713 4.350 -0.003 0.000 0.251 191 T C 0.882 175.580 174.700 -0.003 0.000 1.117 191 T CA 0.146 62.242 62.100 -0.007 0.000 1.034 191 T CB -0.779 68.072 68.868 -0.028 0.000 0.968 191 T HN 0.485 nan 8.240 nan 0.000 0.526 192 L N 0.440 121.666 121.223 0.006 0.000 4.140 192 L HA -0.186 4.153 4.340 -0.003 0.000 0.406 192 L C 0.789 177.653 176.870 -0.010 0.000 1.175 192 L CA 0.025 54.866 54.840 0.002 0.000 0.939 192 L CB -2.637 39.422 42.059 0.000 0.000 2.105 192 L HN 0.491 nan 8.230 nan 0.000 0.803 193 S N 0.547 116.236 115.700 -0.018 0.000 2.606 193 S HA 0.173 4.641 4.470 -0.003 0.000 0.257 193 S C 0.457 175.040 174.600 -0.028 0.000 1.327 193 S CA -0.020 58.167 58.200 -0.021 0.000 0.984 193 S CB 0.650 63.832 63.200 -0.030 0.000 0.941 193 S HN 0.463 nan 8.310 nan 0.000 0.576 194 D N 1.288 121.676 120.400 -0.021 0.000 2.357 194 D HA -0.025 4.614 4.640 -0.003 0.000 0.242 194 D C 1.409 177.644 176.300 -0.109 0.000 1.153 194 D CA -0.569 53.400 54.000 -0.051 0.000 0.918 194 D CB 0.569 41.379 40.800 0.017 0.000 1.181 194 D HN 0.403 nan 8.370 nan 0.000 0.435 195 L N 1.473 122.548 121.223 -0.247 0.000 2.079 195 L HA -0.219 4.119 4.340 -0.003 0.000 0.210 195 L C 2.017 178.753 176.870 -0.224 0.000 1.081 195 L CA 1.541 56.216 54.840 -0.275 0.000 0.752 195 L CB -0.884 40.942 42.059 -0.389 0.000 0.896 195 L HN 0.455 nan 8.230 nan 0.000 0.433 196 Y N -1.021 119.302 120.300 0.038 0.000 2.181 196 Y HA -0.158 4.391 4.550 -0.002 0.000 0.288 196 Y C 2.780 178.690 175.900 0.017 0.000 1.146 196 Y CA 1.282 59.412 58.100 0.050 0.000 1.164 196 Y CB -1.308 37.181 38.460 0.050 0.000 0.982 196 Y HN 0.143 nan 8.280 nan 0.000 0.515 197 S N -0.750 115.020 115.700 0.117 0.000 2.368 197 S HA -0.207 4.262 4.470 -0.003 0.000 0.225 197 S C 2.242 176.824 174.600 -0.030 0.000 1.030 197 S CA 1.433 59.653 58.200 0.034 0.000 0.999 197 S CB -0.811 62.394 63.200 0.009 0.000 0.844 197 S HN 0.547 nan 8.310 nan 0.000 0.459 198 C N 1.458 120.727 119.300 -0.052 0.000 2.432 198 C HA -0.024 4.435 4.460 -0.003 0.000 0.277 198 C C 2.430 177.325 174.990 -0.158 0.000 1.249 198 C CA 0.320 59.272 59.018 -0.110 0.000 1.725 198 C CB -1.432 26.254 27.740 -0.090 0.000 2.028 198 C HN 0.553 nan 8.230 nan 0.000 0.477 199 I N 0.641 121.175 120.570 -0.061 0.000 2.226 199 I HA -0.167 4.002 4.170 -0.003 0.000 0.245 199 I C 2.440 178.498 176.117 -0.098 0.000 1.100 199 I CA 1.359 62.634 61.300 -0.042 0.000 1.374 199 I CB -0.566 37.578 38.000 0.240 0.000 1.057 199 I HN 0.145 nan 8.210 nan 0.000 0.413 200 V N 1.132 121.037 119.914 -0.014 0.000 2.490 200 V HA -0.213 3.905 4.120 -0.003 0.000 0.250 200 V C 2.527 178.557 176.094 -0.106 0.000 1.061 200 V CA 2.144 64.428 62.300 -0.026 0.000 1.064 200 V CB -1.287 30.538 31.823 0.003 0.000 0.670 200 V HN 0.588 nan 8.190 nan 0.000 0.461 201 G N -0.582 108.125 108.800 -0.156 0.000 2.394 201 G HA2 -0.126 3.832 3.960 -0.003 0.000 0.215 201 G HA3 -0.126 3.832 3.960 -0.003 0.000 0.215 201 G C 1.776 176.510 174.900 -0.278 0.000 1.165 201 G CA 0.866 45.855 45.100 -0.185 0.000 0.784 201 G HN 0.583 nan 8.290 nan 0.000 0.535 202 A N 0.716 123.244 122.820 -0.487 0.000 1.902 202 A HA 0.057 4.375 4.320 -0.003 0.000 0.217 202 A C 2.427 179.640 177.584 -0.618 0.000 1.181 202 A CA 1.279 52.810 52.037 -0.843 0.000 0.623 202 A CB -0.440 17.419 19.000 -1.901 0.000 0.818 202 A HN 0.352 nan 8.150 nan 0.000 0.443 203 L N -0.708 120.268 121.223 -0.411 0.000 2.042 203 L HA -0.165 4.174 4.340 -0.003 0.000 0.210 203 L C 2.853 179.719 176.870 -0.007 0.000 1.076 203 L CA 1.194 56.025 54.840 -0.015 0.000 0.749 203 L CB -0.854 41.260 42.059 0.092 0.000 0.893 203 L HN 0.498 nan 8.230 nan 0.000 0.432 204 G N -0.591 108.172 108.800 -0.063 0.000 2.440 204 G HA2 -0.254 3.705 3.960 -0.003 0.000 0.218 204 G HA3 -0.254 3.705 3.960 -0.003 0.000 0.218 204 G C 1.737 176.627 174.900 -0.017 0.000 1.154 204 G CA 0.853 45.928 45.100 -0.042 0.000 0.767 204 G HN 0.485 nan 8.290 nan 0.000 0.552 205 A N 0.248 123.055 122.820 -0.021 0.000 1.897 205 A HA 0.160 4.479 4.320 -0.003 0.000 0.215 205 A C 2.321 180.011 177.584 0.176 0.000 1.181 205 A CA 1.458 53.537 52.037 0.069 0.000 0.620 205 A CB -0.420 18.615 19.000 0.059 0.000 0.821 205 A HN 0.389 nan 8.150 nan 0.000 0.443 206 L N 0.070 121.348 121.223 0.090 0.000 2.131 206 L HA -0.117 4.222 4.340 -0.003 0.000 0.210 206 L C 2.243 179.090 176.870 -0.039 0.000 1.092 206 L CA 2.322 57.094 54.840 -0.115 0.000 0.759 206 L CB -0.417 41.625 42.059 -0.028 0.000 0.903 206 L HN 0.456 nan 8.230 nan 0.000 0.435 207 K N -0.330 120.095 120.400 0.041 0.000 2.209 207 K HA -0.040 4.279 4.320 -0.003 0.000 0.204 207 K C 0.946 177.578 176.600 0.054 0.000 1.048 207 K CA 0.623 56.936 56.287 0.043 0.000 0.940 207 K CB -0.451 32.033 32.500 -0.026 0.000 0.729 207 K HN 0.448 nan 8.250 nan 0.000 0.451 208 G N 1.698 110.546 108.800 0.079 0.000 2.414 208 G HA2 0.009 3.967 3.960 -0.003 0.000 0.236 208 G HA3 0.009 3.967 3.960 -0.003 0.000 0.236 208 G C -1.783 173.198 174.900 0.134 0.000 1.293 208 G CA -1.077 44.081 45.100 0.097 0.000 0.869 208 G HN 0.142 nan 8.290 nan 0.000 0.556 209 P HA -0.079 nan 4.420 nan 0.000 0.222 209 P C 1.506 178.896 177.300 0.151 0.000 1.147 209 P CA 0.789 63.969 63.100 0.134 0.000 0.790 209 P CB 0.255 32.020 31.700 0.108 0.000 0.780 210 L N -2.586 118.720 121.223 0.138 0.000 2.612 210 L HA 0.086 4.425 4.340 -0.003 0.000 0.230 210 L C 1.716 178.696 176.870 0.183 0.000 1.140 210 L CA 0.286 55.204 54.840 0.129 0.000 0.896 210 L CB -0.562 41.543 42.059 0.076 0.000 1.065 210 L HN 0.158 nan 8.230 nan 0.000 0.447 211 H N -0.941 118.186 119.070 0.094 0.000 4.528 211 H HA 0.304 4.858 4.556 -0.002 0.000 0.354 211 H C 1.435 176.862 175.328 0.166 0.000 1.295 211 H CA 0.334 56.444 56.048 0.103 0.000 0.752 211 H CB -0.039 29.761 29.762 0.063 0.000 1.173 211 H HN -0.182 nan 8.280 nan 0.000 0.650 212 G N -0.547 108.175 108.800 -0.130 0.000 2.432 212 G HA2 -0.156 3.802 3.960 -0.003 0.000 0.219 212 G HA3 -0.156 3.802 3.960 -0.003 0.000 0.219 212 G C 1.504 176.543 174.900 0.232 0.000 1.135 212 G CA 0.791 45.892 45.100 0.001 0.000 0.767 212 G HN 0.625 nan 8.290 nan 0.000 0.550 213 G N 0.888 109.798 108.800 0.182 0.000 2.501 213 G HA2 0.068 4.026 3.960 -0.003 0.000 0.220 213 G HA3 0.068 4.026 3.960 -0.003 0.000 0.220 213 G C 1.864 176.905 174.900 0.236 0.000 1.114 213 G CA 1.249 46.478 45.100 0.215 0.000 0.757 213 G HN 0.614 nan 8.290 nan 0.000 0.559 214 A N 1.346 124.309 122.820 0.239 0.000 2.019 214 A HA -0.032 4.287 4.320 -0.003 0.000 0.219 214 A C 2.709 180.441 177.584 0.248 0.000 1.164 214 A CA 2.236 54.409 52.037 0.226 0.000 0.644 214 A CB -0.589 18.544 19.000 0.223 0.000 0.805 214 A HN 0.723 nan 8.150 nan 0.000 0.449 215 S N 0.184 116.067 115.700 0.305 0.000 2.399 215 S HA -0.191 4.277 4.470 -0.003 0.000 0.231 215 S C 1.502 176.373 174.600 0.450 0.000 1.022 215 S CA 1.395 59.808 58.200 0.355 0.000 0.983 215 S CB -0.471 62.985 63.200 0.427 0.000 0.803 215 S HN 0.715 nan 8.310 nan 0.000 0.480 216 E N 0.807 121.234 120.200 0.379 0.000 2.371 216 E HA 0.079 4.428 4.350 -0.003 0.000 0.194 216 E C 1.834 178.548 176.600 0.190 0.000 1.012 216 E CA 0.373 56.933 56.400 0.266 0.000 0.860 216 E CB 0.011 29.837 29.700 0.210 0.000 0.811 216 E HN 0.462 nan 8.360 nan 0.000 0.502 217 K N 0.630 121.149 120.400 0.198 0.000 2.361 217 K HA 0.035 4.354 4.320 -0.003 0.000 0.196 217 K C 2.029 178.721 176.600 0.153 0.000 1.039 217 K CA 0.209 56.591 56.287 0.158 0.000 1.001 217 K CB 0.393 32.986 32.500 0.155 0.000 0.795 217 K HN 0.002 nan 8.250 nan 0.000 0.495 218 V N 1.862 121.883 119.914 0.180 0.000 2.270 218 V HA -0.166 3.952 4.120 -0.003 0.000 0.245 218 V C -1.035 175.133 176.094 0.123 0.000 1.043 218 V CA 1.776 64.165 62.300 0.148 0.000 1.014 218 V CB -1.056 30.849 31.823 0.137 0.000 0.645 218 V HN 0.132 nan 8.190 nan 0.000 0.447 219 P HA -0.145 nan 4.420 nan 0.000 0.215 219 P C -1.382 175.964 177.300 0.076 0.000 1.163 219 P CA 2.208 65.391 63.100 0.138 0.000 0.894 219 P CB -1.392 30.426 31.700 0.197 0.000 0.791 220 P HA -0.124 nan 4.420 nan 0.000 0.218 220 P C 1.804 179.113 177.300 0.014 0.000 1.149 220 P CA 1.476 64.602 63.100 0.044 0.000 0.817 220 P CB -0.526 31.209 31.700 0.058 0.000 0.785 221 M N -0.811 118.802 119.600 0.021 0.000 2.132 221 M HA -0.101 4.378 4.480 -0.003 0.000 0.263 221 M C 1.940 178.129 176.300 -0.185 0.000 1.065 221 M CA 1.714 56.989 55.300 -0.042 0.000 1.122 221 M CB -0.616 32.012 32.600 0.047 0.000 1.365 221 M HN -0.164 nan 8.290 nan 0.000 0.411 222 L N 0.056 121.221 121.223 -0.096 0.000 2.046 222 L HA -0.220 4.118 4.340 -0.003 0.000 0.208 222 L C 2.179 178.977 176.870 -0.121 0.000 1.077 222 L CA 1.554 56.325 54.840 -0.114 0.000 0.747 222 L CB -0.750 41.298 42.059 -0.018 0.000 0.896 222 L HN 0.372 nan 8.230 nan 0.000 0.432 223 E N -0.302 119.857 120.200 -0.067 0.000 2.150 223 E HA -0.234 4.114 4.350 -0.003 0.000 0.193 223 E C 2.080 178.631 176.600 -0.082 0.000 0.985 223 E CA 0.772 57.143 56.400 -0.050 0.000 0.814 223 E CB 0.039 29.734 29.700 -0.008 0.000 0.752 223 E HN 0.415 nan 8.360 nan 0.000 0.466 224 E N 0.737 120.867 120.200 -0.117 0.000 2.110 224 E HA -0.191 4.157 4.350 -0.003 0.000 0.193 224 E C 1.975 178.451 176.600 -0.206 0.000 0.988 224 E CA 0.806 57.134 56.400 -0.119 0.000 0.804 224 E CB 0.039 29.683 29.700 -0.093 0.000 0.745 224 E HN 0.259 nan 8.360 nan 0.000 0.458 225 I N -0.488 119.846 120.570 -0.394 0.000 2.252 225 I HA -0.149 4.020 4.170 -0.003 0.000 0.245 225 I C 2.135 178.147 176.117 -0.175 0.000 1.102 225 I CA 1.085 62.139 61.300 -0.410 0.000 1.385 225 I CB -0.298 37.386 38.000 -0.527 0.000 1.064 225 I HN 0.465 nan 8.210 nan 0.000 0.414 226 G N 0.661 109.381 108.800 -0.133 0.000 2.640 226 G HA2 -0.325 3.633 3.960 -0.003 0.000 0.226 226 G HA3 -0.325 3.633 3.960 -0.003 0.000 0.226 226 G C 0.491 175.361 174.900 -0.050 0.000 1.222 226 G CA 0.388 45.447 45.100 -0.068 0.000 0.729 226 G HN 0.712 nan 8.290 nan 0.000 0.516 227 S N -1.004 114.661 115.700 -0.057 0.000 2.636 227 S HA 0.610 5.079 4.470 -0.003 0.000 0.268 227 S C 0.299 174.873 174.600 -0.043 0.000 1.159 227 S CA 0.515 58.692 58.200 -0.038 0.000 0.815 227 S CB 1.288 64.475 63.200 -0.021 0.000 1.130 227 S HN 0.233 nan 8.310 nan 0.000 0.471 228 E N 0.905 121.088 120.200 -0.029 0.000 2.209 228 E HA -0.078 4.271 4.350 -0.003 0.000 0.196 228 E C 0.817 177.401 176.600 -0.026 0.000 0.993 228 E CA 1.612 57.997 56.400 -0.025 0.000 0.819 228 E CB -0.199 29.494 29.700 -0.013 0.000 0.745 228 E HN 0.598 nan 8.360 nan 0.000 0.477 229 D N 0.137 120.524 120.400 -0.023 0.000 2.269 229 D HA -0.069 4.570 4.640 -0.003 0.000 0.208 229 D C 1.231 177.510 176.300 -0.035 0.000 0.963 229 D CA 0.724 54.711 54.000 -0.021 0.000 0.864 229 D CB 0.024 40.816 40.800 -0.012 0.000 0.936 229 D HN 0.174 nan 8.370 nan 0.000 0.505 230 R N -0.009 120.465 120.500 -0.043 0.000 2.362 230 R HA 0.148 4.487 4.340 -0.003 0.000 0.227 230 R C 1.983 178.248 176.300 -0.059 0.000 0.905 230 R CA -0.141 55.933 56.100 -0.043 0.000 1.067 230 R CB 0.548 30.830 30.300 -0.031 0.000 1.078 230 R HN -0.040 nan 8.270 nan 0.000 0.516 231 V N 1.551 121.407 119.914 -0.097 0.000 2.255 231 V HA -0.307 3.811 4.120 -0.003 0.000 0.247 231 V C 2.374 178.280 176.094 -0.314 0.000 1.051 231 V CA 2.215 64.433 62.300 -0.137 0.000 1.018 231 V CB -0.351 31.398 31.823 -0.124 0.000 0.641 231 V HN 0.408 nan 8.190 nan 0.000 0.445 232 E N 0.026 119.922 120.200 -0.506 0.000 2.070 232 E HA -0.341 4.007 4.350 -0.003 0.000 0.197 232 E C 2.260 178.628 176.600 -0.387 0.000 1.004 232 E CA 2.096 58.006 56.400 -0.816 0.000 0.805 232 E CB -0.194 29.238 29.700 -0.446 0.000 0.744 232 E HN 0.724 nan 8.360 nan 0.000 0.451 233 E N -0.687 119.408 120.200 -0.176 0.000 2.077 233 E HA -0.214 4.135 4.350 -0.003 0.000 0.193 233 E C 1.903 178.476 176.600 -0.044 0.000 0.989 233 E CA 1.214 57.566 56.400 -0.079 0.000 0.800 233 E CB -0.286 29.397 29.700 -0.028 0.000 0.746 233 E HN 0.356 nan 8.360 nan 0.000 0.452 234 F N 0.492 120.348 119.950 -0.157 0.000 2.113 234 F HA -0.171 4.354 4.527 -0.002 0.000 0.297 234 F C 1.969 177.693 175.800 -0.126 0.000 1.103 234 F CA 1.225 59.153 58.000 -0.120 0.000 1.248 234 F CB -0.349 38.585 39.000 -0.111 0.000 0.999 234 F HN -0.109 nan 8.300 nan 0.000 0.475 235 V N 0.499 120.315 119.914 -0.165 0.000 2.295 235 V HA -0.296 3.823 4.120 -0.003 0.000 0.246 235 V C 2.494 178.470 176.094 -0.197 0.000 1.049 235 V CA 1.955 64.127 62.300 -0.214 0.000 1.024 235 V CB -0.776 30.985 31.823 -0.103 0.000 0.648 235 V HN 0.337 nan 8.190 nan 0.000 0.447 236 Q N 0.100 119.815 119.800 -0.142 0.000 2.124 236 Q HA -0.233 4.106 4.340 -0.003 0.000 0.202 236 Q C 2.287 178.210 176.000 -0.129 0.000 0.977 236 Q CA 1.823 57.574 55.803 -0.087 0.000 0.850 236 Q CB -0.470 28.238 28.738 -0.050 0.000 0.901 236 Q HN 0.682 nan 8.270 nan 0.000 0.429 237 K N 0.085 120.375 120.400 -0.183 0.000 2.057 237 K HA -0.125 4.194 4.320 -0.003 0.000 0.207 237 K C 2.152 178.607 176.600 -0.241 0.000 1.049 237 K CA 1.444 57.617 56.287 -0.191 0.000 0.931 237 K CB -0.111 32.267 32.500 -0.202 0.000 0.714 237 K HN 0.183 nan 8.250 nan 0.000 0.440 238 C N 1.082 120.155 119.300 -0.378 0.000 2.429 238 C HA -0.054 4.405 4.460 -0.003 0.000 0.277 238 C C 2.599 177.477 174.990 -0.187 0.000 1.262 238 C CA 0.520 59.333 59.018 -0.342 0.000 1.733 238 C CB -0.853 26.609 27.740 -0.464 0.000 2.010 238 C HN 0.490 nan 8.230 nan 0.000 0.483 239 L N 0.945 122.077 121.223 -0.152 0.000 2.046 239 L HA -0.176 4.163 4.340 -0.003 0.000 0.208 239 L C 2.718 179.544 176.870 -0.073 0.000 1.077 239 L CA 1.745 56.530 54.840 -0.092 0.000 0.747 239 L CB -0.822 41.198 42.059 -0.066 0.000 0.896 239 L HN 0.419 nan 8.230 nan 0.000 0.432 240 K N 0.940 121.293 120.400 -0.078 0.000 2.057 240 K HA -0.192 4.126 4.320 -0.003 0.000 0.207 240 K C 1.630 178.196 176.600 -0.056 0.000 1.049 240 K CA 1.642 57.894 56.287 -0.059 0.000 0.931 240 K CB 0.014 32.480 32.500 -0.057 0.000 0.714 240 K HN 0.367 nan 8.250 nan 0.000 0.440 241 E N 0.473 120.629 120.200 -0.073 0.000 2.481 241 E HA -0.004 4.345 4.350 -0.003 0.000 0.195 241 E C -0.443 176.126 176.600 -0.052 0.000 1.047 241 E CA 0.045 56.409 56.400 -0.060 0.000 0.867 241 E CB 0.234 29.892 29.700 -0.071 0.000 0.858 241 E HN 0.213 nan 8.360 nan 0.000 0.513 242 K N 0.884 121.250 120.400 -0.057 0.000 3.071 242 K HA -0.231 4.087 4.320 -0.003 0.000 0.265 242 K C -0.050 176.526 176.600 -0.040 0.000 1.060 242 K CA 0.268 56.529 56.287 -0.043 0.000 0.767 242 K CB -1.382 31.102 32.500 -0.027 0.000 1.241 242 K HN 0.133 nan 8.250 nan 0.000 0.486 243 R N 1.977 122.438 120.500 -0.065 0.000 2.308 243 R HA 0.154 4.493 4.340 -0.003 0.000 0.305 243 R C -0.052 176.225 176.300 -0.038 0.000 1.053 243 R CA -0.673 55.395 56.100 -0.052 0.000 0.957 243 R CB 0.738 30.985 30.300 -0.088 0.000 1.022 243 R HN 0.013 nan 8.270 nan 0.000 0.461 244 K N 5.072 125.477 120.400 0.007 0.000 2.383 244 K HA 0.082 4.401 4.320 -0.003 0.000 0.286 244 K C -0.683 175.956 176.600 0.064 0.000 1.051 244 K CA 0.160 56.470 56.287 0.038 0.000 0.974 244 K CB 0.342 32.879 32.500 0.062 0.000 0.968 244 K HN 0.528 nan 8.250 nan 0.000 0.475 245 I N 6.376 126.984 120.570 0.064 0.000 2.347 245 I HA 0.068 4.237 4.170 -0.003 0.000 0.294 245 I C 0.364 176.611 176.117 0.216 0.000 1.090 245 I CA -0.393 60.973 61.300 0.110 0.000 1.314 245 I CB 0.555 38.544 38.000 -0.019 0.000 1.423 245 I HN 0.475 nan 8.210 nan 0.000 0.503 246 M N 4.439 124.179 119.600 0.233 0.000 2.249 246 M HA 0.106 4.584 4.480 -0.003 0.000 0.340 246 M C 1.347 177.832 176.300 0.309 0.000 1.166 246 M CA 0.652 56.096 55.300 0.240 0.000 1.115 246 M CB 0.117 32.837 32.600 0.200 0.000 1.606 246 M HN 0.936 nan 8.290 nan 0.000 0.448 247 G N 2.257 111.200 108.800 0.239 0.000 2.176 247 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.253 247 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.253 247 G C -0.287 174.612 174.900 -0.002 0.000 0.979 247 G CA -0.349 44.821 45.100 0.117 0.000 0.641 247 G HN 0.540 nan 8.290 nan 0.000 0.530 248 F N 0.273 120.278 119.950 0.091 0.000 2.593 248 F HA 0.699 5.225 4.527 -0.003 0.000 0.320 248 F C 0.823 176.699 175.800 0.128 0.000 1.060 248 F CA 0.075 58.135 58.000 0.100 0.000 0.940 248 F CB 2.108 41.151 39.000 0.071 0.000 1.268 248 F HN 1.113 nan 8.300 nan 0.000 0.475 249 G N 1.430 110.427 108.800 0.328 0.000 2.712 249 G HA2 0.204 4.163 3.960 -0.003 0.000 0.686 249 G HA3 0.204 4.163 3.960 -0.003 0.000 0.686 249 G C -1.772 173.313 174.900 0.308 0.000 1.321 249 G CA -0.740 44.525 45.100 0.275 0.000 0.813 249 G HN 1.118 nan 8.290 nan 0.000 0.599 250 H N 0.417 119.586 119.070 0.164 0.000 3.060 250 H HA 0.436 4.990 4.556 -0.003 0.000 0.330 250 H C 1.107 176.491 175.328 0.093 0.000 1.305 250 H CA -0.184 55.956 56.048 0.154 0.000 1.209 250 H CB 1.734 31.644 29.762 0.246 0.000 1.913 250 H HN 0.649 nan 8.280 nan 0.000 0.534 251 R N 2.021 122.418 120.500 -0.171 0.000 2.115 251 R HA 0.032 4.371 4.340 -0.003 0.000 0.226 251 R C 0.711 177.070 176.300 0.099 0.000 1.100 251 R CA 2.193 58.261 56.100 -0.053 0.000 0.980 251 R CB -0.316 29.877 30.300 -0.178 0.000 0.875 251 R HN 0.326 nan 8.270 nan 0.000 0.445 252 V N -1.176 118.948 119.914 0.350 0.000 2.806 252 V HA 0.166 4.285 4.120 -0.003 0.000 0.239 252 V C 0.161 176.267 176.094 0.019 0.000 1.113 252 V CA -0.043 62.324 62.300 0.113 0.000 1.137 252 V CB -0.479 31.305 31.823 -0.065 0.000 0.865 252 V HN 0.008 nan 8.190 nan 0.000 0.482 253 Y N 2.162 122.472 120.300 0.017 0.000 2.650 253 Y HA 0.096 4.644 4.550 -0.003 0.000 0.331 253 Y C 1.334 177.219 175.900 -0.024 0.000 1.165 253 Y CA 0.268 58.284 58.100 -0.139 0.000 1.473 253 Y CB 0.040 38.295 38.460 -0.341 0.000 1.224 253 Y HN 0.148 nan 8.280 nan 0.000 0.533 254 K N 1.357 121.821 120.400 0.108 0.000 2.397 254 K HA 0.128 4.446 4.320 -0.003 0.000 0.202 254 K C 0.581 177.118 176.600 -0.105 0.000 1.022 254 K CA 0.199 56.521 56.287 0.059 0.000 1.141 254 K CB 0.574 33.105 32.500 0.051 0.000 0.857 254 K HN 0.702 nan 8.250 nan 0.000 0.514 255 T N -1.567 112.803 114.554 -0.308 0.000 2.626 255 T HA 0.211 4.559 4.350 -0.003 0.000 0.285 255 T C -1.274 172.866 174.700 -0.934 0.000 1.194 255 T CA -0.687 60.818 62.100 -0.993 0.000 1.112 255 T CB -0.113 68.446 68.868 -0.515 0.000 1.714 255 T HN -0.034 nan 8.240 nan 0.000 0.457 256 Y N 2.266 122.127 120.300 -0.732 0.000 2.597 256 Y HA 0.299 4.847 4.550 -0.003 0.000 0.336 256 Y C 0.927 176.508 175.900 -0.532 0.000 1.216 256 Y CA 0.226 58.084 58.100 -0.402 0.000 1.463 256 Y CB 0.308 38.630 38.460 -0.230 0.000 1.303 256 Y HN 0.409 nan 8.280 nan 0.000 0.576 257 D N 5.358 125.528 120.400 -0.384 0.000 2.316 257 D HA 0.099 4.737 4.640 -0.003 0.000 0.245 257 D C -1.668 174.379 176.300 -0.421 0.000 1.171 257 D CA -2.450 51.060 54.000 -0.815 0.000 0.856 257 D CB 1.418 41.912 40.800 -0.511 0.000 1.090 257 D HN 0.247 nan 8.370 nan 0.000 0.476 258 P HA -0.174 nan 4.420 nan 0.000 0.217 258 P C 1.006 178.235 177.300 -0.118 0.000 1.148 258 P CA 0.998 63.970 63.100 -0.213 0.000 0.828 258 P CB 0.464 32.037 31.700 -0.212 0.000 0.783 259 R N -0.030 120.386 120.500 -0.141 0.000 2.090 259 R HA 0.048 4.386 4.340 -0.003 0.000 0.228 259 R C 2.614 178.905 176.300 -0.015 0.000 1.110 259 R CA 1.295 57.342 56.100 -0.089 0.000 0.973 259 R CB -0.958 29.282 30.300 -0.100 0.000 0.869 259 R HN 0.152 nan 8.270 nan 0.000 0.440 260 A N 0.832 123.644 122.820 -0.014 0.000 1.898 260 A HA -0.084 4.234 4.320 -0.003 0.000 0.216 260 A C 2.344 179.980 177.584 0.087 0.000 1.181 260 A CA 1.181 53.285 52.037 0.111 0.000 0.620 260 A CB -0.474 18.601 19.000 0.125 0.000 0.819 260 A HN 0.095 nan 8.150 nan 0.000 0.442 261 V N -1.170 118.752 119.914 0.013 0.000 2.295 261 V HA -0.246 3.873 4.120 -0.003 0.000 0.246 261 V C 2.264 178.317 176.094 -0.069 0.000 1.049 261 V CA 2.179 64.441 62.300 -0.063 0.000 1.024 261 V CB -0.957 30.798 31.823 -0.113 0.000 0.648 261 V HN 0.610 nan 8.190 nan 0.000 0.447 262 F N 0.422 120.284 119.950 -0.148 0.000 2.069 262 F HA -0.179 4.346 4.527 -0.003 0.000 0.298 262 F C 2.085 177.793 175.800 -0.152 0.000 1.113 262 F CA 1.733 59.648 58.000 -0.142 0.000 1.214 262 F CB -0.312 38.608 39.000 -0.134 0.000 0.978 262 F HN 0.007 nan 8.300 nan 0.000 0.474 263 L N 0.058 121.394 121.223 0.189 0.000 2.141 263 L HA -0.212 4.126 4.340 -0.003 0.000 0.209 263 L C 2.507 179.272 176.870 -0.175 0.000 1.094 263 L CA 1.447 56.314 54.840 0.046 0.000 0.763 263 L CB -0.727 41.343 42.059 0.018 0.000 0.908 263 L HN 0.153 nan 8.230 nan 0.000 0.437 264 K N 0.647 120.841 120.400 -0.342 0.000 2.097 264 K HA -0.222 4.096 4.320 -0.003 0.000 0.206 264 K C 2.325 178.732 176.600 -0.322 0.000 1.049 264 K CA 1.239 57.165 56.287 -0.601 0.000 0.933 264 K CB 0.026 32.088 32.500 -0.730 0.000 0.717 264 K HN 0.131 nan 8.250 nan 0.000 0.442 265 R N 0.317 120.653 120.500 -0.274 0.000 2.092 265 R HA -0.087 4.252 4.340 -0.003 0.000 0.231 265 R C 2.041 178.198 176.300 -0.238 0.000 1.119 265 R CA 1.187 57.133 56.100 -0.257 0.000 0.970 265 R CB -0.118 29.983 30.300 -0.332 0.000 0.864 265 R HN 0.037 nan 8.270 nan 0.000 0.440 266 V N 1.478 121.261 119.914 -0.217 0.000 2.287 266 V HA -0.284 3.834 4.120 -0.003 0.000 0.248 266 V C 2.366 178.428 176.094 -0.054 0.000 1.053 266 V CA 1.874 64.128 62.300 -0.076 0.000 1.027 266 V CB -0.411 31.394 31.823 -0.031 0.000 0.646 266 V HN 0.349 nan 8.190 nan 0.000 0.447 267 L N -0.620 120.448 121.223 -0.258 0.000 2.046 267 L HA -0.221 4.117 4.340 -0.003 0.000 0.208 267 L C 2.635 179.102 176.870 -0.672 0.000 1.077 267 L CA 1.633 56.180 54.840 -0.489 0.000 0.747 267 L CB -0.572 40.896 42.059 -0.985 0.000 0.896 267 L HN 0.345 nan 8.230 nan 0.000 0.432 268 Q N 0.503 119.951 119.800 -0.588 0.000 2.124 268 Q HA -0.226 4.112 4.340 -0.003 0.000 0.202 268 Q C 1.949 177.835 176.000 -0.189 0.000 0.977 268 Q CA 1.733 57.390 55.803 -0.243 0.000 0.850 268 Q CB 0.032 28.749 28.738 -0.035 0.000 0.901 268 Q HN 0.461 nan 8.270 nan 0.000 0.429 269 E N -2.033 118.036 120.200 -0.218 0.000 2.230 269 E HA -0.085 4.263 4.350 -0.003 0.000 0.192 269 E C 1.196 177.472 176.600 -0.539 0.000 0.987 269 E CA 0.852 57.057 56.400 -0.326 0.000 0.841 269 E CB 0.173 29.676 29.700 -0.329 0.000 0.783 269 E HN 0.545 nan 8.360 nan 0.000 0.481 270 H N -2.275 116.616 119.070 -0.298 0.000 2.855 270 H HA 0.199 4.753 4.556 -0.003 0.000 0.259 270 H C -0.208 174.608 175.328 -0.854 0.000 0.972 270 H CA 0.275 56.003 56.048 -0.533 0.000 1.213 270 H CB 0.688 30.115 29.762 -0.559 0.000 1.451 270 H HN -0.033 nan 8.280 nan 0.000 0.484 271 F N 0.957 120.844 119.950 -0.105 0.000 2.576 271 F HA 0.273 4.798 4.527 -0.002 0.000 0.365 271 F C -1.917 173.813 175.800 -0.117 0.000 1.506 271 F CA -1.792 56.148 58.000 -0.100 0.000 1.113 271 F CB 1.387 40.328 39.000 -0.100 0.000 1.293 271 F HN 0.001 nan 8.300 nan 0.000 0.540 272 P HA -0.124 nan 4.420 nan 0.000 0.222 272 P C 0.453 177.910 177.300 0.261 0.000 1.147 272 P CA 1.486 64.685 63.100 0.166 0.000 0.790 272 P CB 0.398 32.141 31.700 0.071 0.000 0.780 273 D N -0.802 119.708 120.400 0.183 0.000 2.340 273 D HA 0.015 4.654 4.640 -0.003 0.000 0.217 273 D C 0.583 176.996 176.300 0.188 0.000 1.081 273 D CA 0.251 54.348 54.000 0.161 0.000 0.842 273 D CB -0.086 40.774 40.800 0.099 0.000 0.934 273 D HN 0.114 nan 8.370 nan 0.000 0.511 274 S N 1.003 116.857 115.700 0.257 0.000 2.516 274 S HA -0.003 4.466 4.470 -0.003 0.000 0.282 274 S C 1.380 176.108 174.600 0.213 0.000 1.286 274 S CA -0.419 57.920 58.200 0.232 0.000 1.066 274 S CB 1.458 64.807 63.200 0.247 0.000 0.884 274 S HN -0.105 nan 8.310 nan 0.000 0.491 275 K N 4.916 125.400 120.400 0.139 0.000 2.063 275 K HA -0.053 4.266 4.320 -0.003 0.000 0.208 275 K C 1.727 178.389 176.600 0.104 0.000 1.048 275 K CA 1.915 58.262 56.287 0.100 0.000 0.928 275 K CB -0.506 32.035 32.500 0.069 0.000 0.713 275 K HN 0.796 nan 8.250 nan 0.000 0.442 276 L N -0.391 120.907 121.223 0.125 0.000 2.017 276 L HA -0.144 4.194 4.340 -0.003 0.000 0.208 276 L C 2.325 179.307 176.870 0.186 0.000 1.073 276 L CA 1.380 56.296 54.840 0.128 0.000 0.745 276 L CB -0.574 41.564 42.059 0.131 0.000 0.894 276 L HN 0.192 nan 8.230 nan 0.000 0.432 277 F N 0.898 120.905 119.950 0.095 0.000 2.134 277 F HA -0.182 4.343 4.527 -0.003 0.000 0.299 277 F C 2.739 178.622 175.800 0.138 0.000 1.097 277 F CA 1.386 59.471 58.000 0.142 0.000 1.264 277 F CB -0.280 38.801 39.000 0.134 0.000 1.001 277 F HN -0.091 nan 8.300 nan 0.000 0.479 278 R N 0.718 121.203 120.500 -0.024 0.000 2.091 278 R HA -0.165 4.173 4.340 -0.003 0.000 0.238 278 R C 2.368 178.599 176.300 -0.114 0.000 1.136 278 R CA 1.970 57.990 56.100 -0.133 0.000 0.959 278 R CB -1.295 29.003 30.300 -0.003 0.000 0.856 278 R HN 0.405 nan 8.270 nan 0.000 0.437 279 I N 0.607 121.153 120.570 -0.040 0.000 2.202 279 I HA -0.223 3.945 4.170 -0.003 0.000 0.242 279 I C 2.587 178.692 176.117 -0.020 0.000 1.091 279 I CA 1.323 62.604 61.300 -0.032 0.000 1.368 279 I CB -0.515 37.468 38.000 -0.028 0.000 1.058 279 I HN 0.086 nan 8.210 nan 0.000 0.410 280 A N -0.250 122.570 122.820 -0.001 0.000 1.933 280 A HA -0.235 4.083 4.320 -0.003 0.000 0.218 280 A C 2.497 180.125 177.584 0.074 0.000 1.175 280 A CA 2.242 54.301 52.037 0.037 0.000 0.628 280 A CB -0.768 18.259 19.000 0.045 0.000 0.814 280 A HN 0.385 nan 8.150 nan 0.000 0.444 281 S N -0.819 114.841 115.700 -0.066 0.000 2.368 281 S HA -0.161 4.307 4.470 -0.003 0.000 0.224 281 S C 2.122 176.733 174.600 0.019 0.000 1.029 281 S CA 1.940 60.091 58.200 -0.083 0.000 0.988 281 S CB -0.237 62.675 63.200 -0.480 0.000 0.838 281 S HN 0.499 nan 8.310 nan 0.000 0.462 282 K N 0.996 121.392 120.400 -0.007 0.000 2.097 282 K HA 0.073 4.392 4.320 -0.003 0.000 0.205 282 K C 1.884 178.550 176.600 0.110 0.000 1.050 282 K CA 0.926 57.237 56.287 0.041 0.000 0.938 282 K CB -0.717 31.788 32.500 0.009 0.000 0.718 282 K HN 0.344 nan 8.250 nan 0.000 0.442 283 L N 1.480 122.773 121.223 0.117 0.000 2.046 283 L HA -0.105 4.233 4.340 -0.003 0.000 0.208 283 L C 2.168 179.201 176.870 0.270 0.000 1.077 283 L CA 2.064 56.996 54.840 0.154 0.000 0.747 283 L CB -0.729 41.423 42.059 0.156 0.000 0.896 283 L HN 0.456 nan 8.230 nan 0.000 0.432 284 E N -0.677 119.760 120.200 0.395 0.000 2.051 284 E HA -0.296 4.052 4.350 -0.003 0.000 0.192 284 E C 2.106 178.874 176.600 0.280 0.000 0.991 284 E CA 1.389 58.071 56.400 0.471 0.000 0.799 284 E CB -0.265 29.673 29.700 0.397 0.000 0.748 284 E HN 0.672 nan 8.360 nan 0.000 0.449 285 E N -0.536 119.788 120.200 0.206 0.000 2.058 285 E HA -0.261 4.087 4.350 -0.003 0.000 0.194 285 E C 1.995 178.664 176.600 0.115 0.000 0.997 285 E CA 1.473 57.959 56.400 0.144 0.000 0.801 285 E CB -0.306 29.462 29.700 0.113 0.000 0.746 285 E HN 0.434 nan 8.360 nan 0.000 0.450 286 Y N 0.847 121.167 120.300 0.033 0.000 2.163 286 Y HA -0.148 4.401 4.550 -0.002 0.000 0.288 286 Y C 2.055 177.933 175.900 -0.036 0.000 1.136 286 Y CA 1.760 59.858 58.100 -0.003 0.000 1.147 286 Y CB -0.102 38.351 38.460 -0.012 0.000 0.987 286 Y HN 0.027 nan 8.280 nan 0.000 0.509 287 I N -1.127 119.468 120.570 0.042 0.000 2.252 287 I HA -0.277 3.892 4.170 -0.003 0.000 0.245 287 I C 2.110 178.121 176.117 -0.176 0.000 1.102 287 I CA 1.190 62.429 61.300 -0.102 0.000 1.385 287 I CB -0.402 37.490 38.000 -0.181 0.000 1.064 287 I HN 0.104 nan 8.210 nan 0.000 0.414 288 V N 0.631 120.484 119.914 -0.102 0.000 2.379 288 V HA -0.211 3.908 4.120 -0.003 0.000 0.245 288 V C 2.617 178.630 176.094 -0.136 0.000 1.044 288 V CA 1.996 64.186 62.300 -0.183 0.000 1.036 288 V CB -0.642 31.151 31.823 -0.050 0.000 0.664 288 V HN 0.567 nan 8.190 nan 0.000 0.453 289 S N 0.482 116.124 115.700 -0.097 0.000 2.399 289 S HA -0.170 4.299 4.470 -0.003 0.000 0.231 289 S C 1.552 176.054 174.600 -0.165 0.000 1.022 289 S CA 1.510 59.653 58.200 -0.095 0.000 0.983 289 S CB -0.516 62.642 63.200 -0.070 0.000 0.803 289 S HN 0.646 nan 8.310 nan 0.000 0.480 290 N N 1.377 119.906 118.700 -0.285 0.000 2.336 290 N HA 0.146 4.885 4.740 -0.003 0.000 0.189 290 N C -0.463 174.917 175.510 -0.217 0.000 1.113 290 N CA 0.130 52.998 53.050 -0.303 0.000 0.858 290 N CB -0.015 38.143 38.487 -0.549 0.000 0.970 290 N HN 0.489 nan 8.380 nan 0.000 0.471 291 K N 0.868 121.149 120.400 -0.198 0.000 3.035 291 K HA -0.154 4.164 4.320 -0.003 0.000 0.262 291 K C -0.425 176.080 176.600 -0.158 0.000 1.024 291 K CA 0.411 56.594 56.287 -0.172 0.000 0.748 291 K CB -1.091 31.347 32.500 -0.103 0.000 1.247 291 K HN 0.199 nan 8.250 nan 0.000 0.482 292 I N 1.883 122.345 120.570 -0.181 0.000 2.671 292 I HA -0.083 4.086 4.170 -0.003 0.000 0.285 292 I C 1.292 177.347 176.117 -0.105 0.000 1.148 292 I CA 0.946 62.168 61.300 -0.130 0.000 1.386 292 I CB 0.023 37.952 38.000 -0.119 0.000 1.406 292 I HN 0.349 nan 8.210 nan 0.000 0.540 293 K N 4.021 124.382 120.400 -0.066 0.000 3.274 293 K HA -0.315 4.003 4.320 -0.003 0.000 0.305 293 K C 0.747 177.334 176.600 -0.022 0.000 1.225 293 K CA 1.129 57.396 56.287 -0.033 0.000 0.904 293 K CB -1.294 31.194 32.500 -0.021 0.000 1.227 293 K HN 0.907 nan 8.250 nan 0.000 0.453 294 N N 0.236 118.898 118.700 -0.063 0.000 2.721 294 N HA -0.214 4.525 4.740 -0.003 0.000 0.249 294 N C -0.203 175.301 175.510 -0.011 0.000 1.072 294 N CA 0.948 53.971 53.050 -0.046 0.000 0.710 294 N CB -0.915 37.602 38.487 0.049 0.000 0.993 294 N HN 0.587 nan 8.380 nan 0.000 0.547 295 I N -2.706 117.808 120.570 -0.094 0.000 2.707 295 I HA 0.633 4.802 4.170 -0.003 0.000 0.309 295 I C -0.576 175.485 176.117 -0.093 0.000 1.001 295 I CA -0.878 60.463 61.300 0.069 0.000 1.129 295 I CB 1.160 39.253 38.000 0.156 0.000 1.308 295 I HN -0.139 nan 8.210 nan 0.000 0.466 296 Y N 1.644 122.018 120.300 0.122 0.000 2.634 296 Y HA 0.610 5.158 4.550 -0.003 0.000 0.340 296 Y C -2.553 173.262 175.900 -0.142 0.000 1.058 296 Y CA -2.738 55.362 58.100 0.001 0.000 1.081 296 Y CB 1.108 39.398 38.460 -0.283 0.000 1.295 296 Y HN 0.391 nan 8.280 nan 0.000 0.487 297 P HA 0.115 nan 4.420 nan 0.000 0.271 297 P C -1.134 176.024 177.300 -0.236 0.000 1.216 297 P CA -0.132 62.541 63.100 -0.712 0.000 0.776 297 P CB 0.445 31.857 31.700 -0.480 0.000 0.881 298 N N 0.554 119.137 118.700 -0.196 0.000 2.525 298 N HA 0.172 4.911 4.740 -0.003 0.000 0.288 298 N C 0.751 176.245 175.510 -0.026 0.000 1.242 298 N CA -0.954 52.095 53.050 -0.003 0.000 0.905 298 N CB -0.123 38.475 38.487 0.185 0.000 1.258 298 N HN 0.035 nan 8.380 nan 0.000 0.551 299 V N 0.057 119.988 119.914 0.028 0.000 2.453 299 V HA -0.267 3.852 4.120 -0.003 0.000 0.252 299 V C 0.831 176.896 176.094 -0.048 0.000 1.068 299 V CA 2.179 64.471 62.300 -0.014 0.000 1.070 299 V CB -0.806 30.990 31.823 -0.045 0.000 0.664 299 V HN 0.633 nan 8.190 nan 0.000 0.461 300 D N -0.425 119.983 120.400 0.013 0.000 2.218 300 D HA -0.157 4.481 4.640 -0.003 0.000 0.204 300 D C 1.894 178.167 176.300 -0.045 0.000 0.976 300 D CA 1.350 55.369 54.000 0.033 0.000 0.853 300 D CB -0.181 40.709 40.800 0.151 0.000 0.939 300 D HN 0.487 nan 8.370 nan 0.000 0.481 301 L N -0.226 120.902 121.223 -0.159 0.000 2.017 301 L HA -0.196 4.143 4.340 -0.003 0.000 0.208 301 L C 1.797 178.437 176.870 -0.384 0.000 1.073 301 L CA 1.702 56.343 54.840 -0.333 0.000 0.745 301 L CB -0.463 41.197 42.059 -0.664 0.000 0.894 301 L HN -0.022 nan 8.230 nan 0.000 0.432 302 Y N -1.291 118.972 120.300 -0.062 0.000 2.503 302 Y HA 0.069 4.618 4.550 -0.003 0.000 0.277 302 Y C 2.777 178.527 175.900 -0.251 0.000 1.102 302 Y CA 0.624 58.676 58.100 -0.078 0.000 1.261 302 Y CB -0.861 37.582 38.460 -0.027 0.000 1.096 302 Y HN 0.335 nan 8.280 nan 0.000 0.546 303 S N -0.321 115.238 115.700 -0.234 0.000 2.368 303 S HA -0.216 4.252 4.470 -0.003 0.000 0.225 303 S C 2.221 176.270 174.600 -0.919 0.000 1.030 303 S CA 1.352 59.147 58.200 -0.676 0.000 0.999 303 S CB -1.043 61.781 63.200 -0.627 0.000 0.844 303 S HN 0.476 nan 8.310 nan 0.000 0.459 304 S N 1.789 117.232 115.700 -0.429 0.000 2.368 304 S HA -0.062 4.407 4.470 -0.003 0.000 0.225 304 S C 1.877 176.322 174.600 -0.257 0.000 1.030 304 S CA 1.148 59.166 58.200 -0.303 0.000 0.999 304 S CB -1.159 62.115 63.200 0.125 0.000 0.844 304 S HN 0.391 nan 8.310 nan 0.000 0.459 305 V N 1.872 121.713 119.914 -0.120 0.000 2.343 305 V HA -0.086 4.032 4.120 -0.003 0.000 0.247 305 V C 2.509 178.501 176.094 -0.171 0.000 1.051 305 V CA 1.700 63.983 62.300 -0.029 0.000 1.036 305 V CB -0.938 30.964 31.823 0.131 0.000 0.654 305 V HN 0.475 nan 8.190 nan 0.000 0.451 306 L N -0.393 120.650 121.223 -0.300 0.000 2.017 306 L HA -0.116 4.223 4.340 -0.003 0.000 0.208 306 L C 2.238 178.955 176.870 -0.254 0.000 1.073 306 L CA 2.112 56.741 54.840 -0.351 0.000 0.745 306 L CB -0.807 41.016 42.059 -0.394 0.000 0.894 306 L HN 0.230 nan 8.230 nan 0.000 0.432 307 F N 0.406 120.141 119.950 -0.358 0.000 2.161 307 F HA -0.188 4.338 4.527 -0.002 0.000 0.300 307 F C 2.625 178.378 175.800 -0.078 0.000 1.089 307 F CA 1.455 59.239 58.000 -0.360 0.000 1.282 307 F CB -1.190 37.204 39.000 -1.009 0.000 1.010 307 F HN 0.307 nan 8.300 nan 0.000 0.485 308 E N 0.457 120.713 120.200 0.093 0.000 2.031 308 E HA -0.187 4.161 4.350 -0.003 0.000 0.193 308 E C 2.019 178.659 176.600 0.066 0.000 0.994 308 E CA 1.601 58.178 56.400 0.295 0.000 0.800 308 E CB -0.148 29.726 29.700 0.290 0.000 0.752 308 E HN 0.163 nan 8.360 nan 0.000 0.447 309 E N 0.203 120.306 120.200 -0.162 0.000 2.204 309 E HA -0.121 4.227 4.350 -0.003 0.000 0.195 309 E C 2.018 178.415 176.600 -0.337 0.000 0.990 309 E CA 0.647 56.783 56.400 -0.439 0.000 0.821 309 E CB -0.089 28.913 29.700 -1.165 0.000 0.750 309 E HN 0.430 nan 8.360 nan 0.000 0.477 310 L N -0.523 120.633 121.223 -0.112 0.000 2.554 310 L HA 0.074 4.412 4.340 -0.003 0.000 0.226 310 L C 1.266 178.109 176.870 -0.045 0.000 1.137 310 L CA 0.567 55.454 54.840 0.077 0.000 0.863 310 L CB -0.108 42.176 42.059 0.374 0.000 0.985 310 L HN 0.240 nan 8.230 nan 0.000 0.451 311 G N -0.569 108.206 108.800 -0.042 0.000 2.144 311 G HA2 -0.261 3.698 3.960 -0.003 0.000 0.218 311 G HA3 -0.261 3.698 3.960 -0.003 0.000 0.218 311 G C 0.004 174.814 174.900 -0.151 0.000 0.988 311 G CA -0.586 44.397 45.100 -0.194 0.000 0.659 311 G HN 0.137 nan 8.290 nan 0.000 0.522 312 F N 1.551 121.610 119.950 0.182 0.000 2.375 312 F HA 0.538 5.064 4.527 -0.002 0.000 0.333 312 F C -1.377 174.577 175.800 0.256 0.000 1.104 312 F CA -2.300 55.814 58.000 0.189 0.000 1.149 312 F CB 1.004 40.103 39.000 0.165 0.000 1.190 312 F HN -0.143 nan 8.300 nan 0.000 0.533 313 P HA 0.148 nan 4.420 nan 0.000 0.271 313 P C 0.252 177.497 177.300 -0.091 0.000 1.216 313 P CA -0.115 63.069 63.100 0.140 0.000 0.776 313 P CB 0.682 32.491 31.700 0.182 0.000 0.881 314 R N 2.351 122.612 120.500 -0.399 0.000 2.105 314 R HA -0.144 4.195 4.340 -0.003 0.000 0.239 314 R C 1.506 177.423 176.300 -0.640 0.000 1.135 314 R CA 1.583 57.014 56.100 -1.114 0.000 0.967 314 R CB -0.523 29.423 30.300 -0.590 0.000 0.861 314 R HN 0.611 nan 8.270 nan 0.000 0.442 315 N N 0.485 119.058 118.700 -0.210 0.000 2.501 315 N HA -0.114 4.625 4.740 -0.003 0.000 0.195 315 N C 1.148 176.609 175.510 -0.082 0.000 1.213 315 N CA 0.644 53.614 53.050 -0.134 0.000 0.864 315 N CB 0.149 38.603 38.487 -0.054 0.000 0.999 315 N HN 0.282 nan 8.380 nan 0.000 0.454 316 M N -1.077 118.500 119.600 -0.039 0.000 2.308 316 M HA 0.193 4.671 4.480 -0.003 0.000 0.269 316 M C 0.276 176.665 176.300 0.148 0.000 1.040 316 M CA -0.156 55.100 55.300 -0.074 0.000 1.024 316 M CB 0.096 32.450 32.600 -0.411 0.000 1.465 316 M HN -0.190 nan 8.290 nan 0.000 0.517 317 F N 1.127 121.091 119.950 0.023 0.000 2.091 317 F HA -0.191 4.335 4.527 -0.002 0.000 0.299 317 F C 2.387 178.290 175.800 0.172 0.000 1.103 317 F CA 1.738 59.789 58.000 0.084 0.000 1.228 317 F CB -1.656 37.508 39.000 0.273 0.000 0.984 317 F HN 0.159 nan 8.300 nan 0.000 0.477 318 T N -0.127 114.694 114.554 0.445 0.000 2.867 318 T HA -0.080 4.268 4.350 -0.003 0.000 0.268 318 T C 2.216 177.114 174.700 0.331 0.000 1.057 318 T CA 1.166 63.509 62.100 0.405 0.000 1.136 318 T CB -0.530 68.565 68.868 0.378 0.000 0.874 318 T HN 0.264 nan 8.240 nan 0.000 0.466 319 A N 1.025 124.006 122.820 0.268 0.000 1.969 319 A HA 0.123 4.442 4.320 -0.003 0.000 0.218 319 A C 2.229 179.900 177.584 0.145 0.000 1.169 319 A CA 0.869 53.037 52.037 0.218 0.000 0.635 319 A CB -0.654 18.454 19.000 0.180 0.000 0.810 319 A HN 0.468 nan 8.150 nan 0.000 0.445 320 L N -1.978 119.273 121.223 0.046 0.000 2.093 320 L HA -0.107 4.231 4.340 -0.003 0.000 0.208 320 L C 2.437 179.444 176.870 0.228 0.000 1.085 320 L CA 1.016 55.827 54.840 -0.048 0.000 0.755 320 L CB -0.497 41.157 42.059 -0.675 0.000 0.904 320 L HN 0.439 nan 8.230 nan 0.000 0.435 321 F N 1.227 121.237 119.950 0.100 0.000 2.102 321 F HA -0.206 4.319 4.527 -0.003 0.000 0.298 321 F C 2.464 178.251 175.800 -0.021 0.000 1.105 321 F CA 1.137 59.217 58.000 0.132 0.000 1.239 321 F CB -0.644 38.442 39.000 0.144 0.000 0.991 321 F HN 0.008 nan 8.300 nan 0.000 0.474 322 A N -0.748 122.205 122.820 0.222 0.000 1.933 322 A HA -0.180 4.138 4.320 -0.003 0.000 0.218 322 A C 2.199 179.716 177.584 -0.112 0.000 1.175 322 A CA 2.169 54.199 52.037 -0.012 0.000 0.628 322 A CB -1.433 17.779 19.000 0.354 0.000 0.814 322 A HN 0.416 nan 8.150 nan 0.000 0.444 323 T N 0.021 114.583 114.554 0.014 0.000 2.778 323 T HA -0.065 4.284 4.350 -0.003 0.000 0.269 323 T C 2.017 176.538 174.700 -0.298 0.000 1.050 323 T CA 1.705 63.691 62.100 -0.189 0.000 1.137 323 T CB -0.266 68.362 68.868 -0.400 0.000 0.860 323 T HN 0.621 nan 8.240 nan 0.000 0.468 324 A N 1.163 123.864 122.820 -0.198 0.000 1.887 324 A HA 0.215 4.533 4.320 -0.003 0.000 0.210 324 A C 2.169 179.566 177.584 -0.312 0.000 1.221 324 A CA 0.799 52.745 52.037 -0.152 0.000 0.635 324 A CB -0.385 18.658 19.000 0.071 0.000 0.881 324 A HN 0.253 nan 8.150 nan 0.000 0.456 325 R N 0.252 120.549 120.500 -0.337 0.000 2.241 325 R HA -0.051 4.288 4.340 -0.003 0.000 0.224 325 R C 1.639 177.315 176.300 -1.039 0.000 1.101 325 R CA 1.424 57.125 56.100 -0.666 0.000 0.995 325 R CB -1.252 28.561 30.300 -0.811 0.000 0.870 325 R HN 0.288 nan 8.270 nan 0.000 0.463 326 V N -0.543 118.860 119.914 -0.851 0.000 2.568 326 V HA -0.193 3.926 4.120 -0.003 0.000 0.253 326 V C 1.800 177.786 176.094 -0.180 0.000 1.072 326 V CA 1.888 63.923 62.300 -0.441 0.000 1.084 326 V CB -0.123 31.315 31.823 -0.642 0.000 0.676 326 V HN 0.232 nan 8.190 nan 0.000 0.469 327 V N 0.789 120.501 119.914 -0.336 0.000 2.295 327 V HA -0.131 3.987 4.120 -0.003 0.000 0.246 327 V C 2.717 178.575 176.094 -0.393 0.000 1.049 327 V CA 2.196 64.216 62.300 -0.466 0.000 1.024 327 V CB -1.500 29.830 31.823 -0.822 0.000 0.648 327 V HN 0.623 nan 8.190 nan 0.000 0.447 328 G N -1.166 107.414 108.800 -0.367 0.000 2.402 328 G HA2 -0.216 3.743 3.960 -0.003 0.000 0.216 328 G HA3 -0.216 3.743 3.960 -0.003 0.000 0.216 328 G C 1.297 176.278 174.900 0.135 0.000 1.162 328 G CA 0.643 45.630 45.100 -0.189 0.000 0.777 328 G HN 0.457 nan 8.290 nan 0.000 0.539 329 W N 1.884 123.202 121.300 0.030 0.000 2.333 329 W HA -0.140 4.518 4.660 -0.003 0.000 0.316 329 W C 3.047 179.627 176.519 0.101 0.000 1.215 329 W CA 2.346 59.731 57.345 0.066 0.000 1.278 329 W CB -1.519 27.960 29.460 0.032 0.000 1.154 329 W HN 0.375 nan 8.180 nan 0.000 0.486 330 T N -1.635 113.138 114.554 0.365 0.000 2.821 330 T HA -0.011 4.337 4.350 -0.003 0.000 0.267 330 T C 1.997 176.861 174.700 0.274 0.000 1.046 330 T CA 1.863 64.145 62.100 0.304 0.000 1.139 330 T CB -0.820 68.274 68.868 0.377 0.000 0.871 330 T HN 0.022 nan 8.240 nan 0.000 0.454 331 A N 1.700 124.664 122.820 0.240 0.000 1.883 331 A HA -0.179 4.140 4.320 -0.003 0.000 0.217 331 A C 2.394 179.979 177.584 0.002 0.000 1.186 331 A CA 1.613 53.702 52.037 0.087 0.000 0.624 331 A CB -1.108 17.782 19.000 -0.183 0.000 0.822 331 A HN 0.674 nan 8.150 nan 0.000 0.444 332 H N -0.778 118.338 119.070 0.077 0.000 2.326 332 H HA -0.083 4.472 4.556 -0.003 0.000 0.301 332 H C 2.379 177.775 175.328 0.114 0.000 1.081 332 H CA 1.789 57.891 56.048 0.090 0.000 1.334 332 H CB -0.379 29.442 29.762 0.098 0.000 1.385 332 H HN 0.280 nan 8.280 nan 0.000 0.504 333 V N 1.428 121.474 119.914 0.220 0.000 2.255 333 V HA -0.267 3.852 4.120 -0.003 0.000 0.247 333 V C 2.715 178.888 176.094 0.131 0.000 1.051 333 V CA 1.788 64.178 62.300 0.150 0.000 1.018 333 V CB -0.603 31.273 31.823 0.089 0.000 0.641 333 V HN 0.280 nan 8.190 nan 0.000 0.445 334 I N -0.206 120.414 120.570 0.083 0.000 2.163 334 I HA -0.304 3.865 4.170 -0.003 0.000 0.243 334 I C 2.624 178.759 176.117 0.031 0.000 1.085 334 I CA 2.205 63.522 61.300 0.029 0.000 1.347 334 I CB -0.418 37.576 38.000 -0.009 0.000 1.044 334 I HN 0.433 nan 8.210 nan 0.000 0.408 335 E N 0.376 120.599 120.200 0.039 0.000 2.031 335 E HA -0.297 4.051 4.350 -0.003 0.000 0.193 335 E C 2.334 178.977 176.600 0.072 0.000 0.994 335 E CA 1.542 57.957 56.400 0.025 0.000 0.800 335 E CB -0.252 29.443 29.700 -0.009 0.000 0.752 335 E HN 0.453 nan 8.360 nan 0.000 0.447 336 Y N 1.097 121.416 120.300 0.031 0.000 2.097 336 Y HA -0.237 4.311 4.550 -0.002 0.000 0.282 336 Y C 2.258 178.168 175.900 0.016 0.000 1.152 336 Y CA 2.064 60.189 58.100 0.041 0.000 1.136 336 Y CB -0.356 38.145 38.460 0.069 0.000 0.975 336 Y HN 0.099 nan 8.280 nan 0.000 0.498 337 V N -1.151 118.828 119.914 0.108 0.000 3.141 337 V HA -0.128 3.990 4.120 -0.003 0.000 0.265 337 V C 2.083 178.140 176.094 -0.062 0.000 1.126 337 V CA 1.497 63.803 62.300 0.010 0.000 1.141 337 V CB -1.374 30.485 31.823 0.061 0.000 0.743 337 V HN 0.536 nan 8.190 nan 0.000 0.492 338 S N 0.294 115.957 115.700 -0.062 0.000 2.442 338 S HA -0.160 4.308 4.470 -0.003 0.000 0.236 338 S C 1.001 175.546 174.600 -0.092 0.000 1.007 338 S CA 1.386 59.547 58.200 -0.065 0.000 0.965 338 S CB -0.425 62.743 63.200 -0.053 0.000 0.773 338 S HN 0.731 nan 8.310 nan 0.000 0.504 339 D N 0.650 120.959 120.400 -0.153 0.000 2.735 339 D HA 0.326 4.965 4.640 -0.003 0.000 0.291 339 D C -0.796 175.329 176.300 -0.293 0.000 1.205 339 D CA -0.498 53.398 54.000 -0.174 0.000 0.777 339 D CB -0.207 40.502 40.800 -0.151 0.000 1.234 339 D HN 0.207 nan 8.370 nan 0.000 0.520 340 N N 1.475 120.030 118.700 -0.241 0.000 2.374 340 N HA 0.241 4.980 4.740 -0.003 0.000 0.241 340 N C -0.706 174.696 175.510 -0.179 0.000 1.262 340 N CA 0.304 53.200 53.050 -0.256 0.000 0.880 340 N CB 0.559 39.001 38.487 -0.076 0.000 1.105 340 N HN 0.082 nan 8.380 nan 0.000 0.438 341 K N 2.745 123.084 120.400 -0.101 0.000 2.619 341 K HA 0.324 4.642 4.320 -0.003 0.000 0.251 341 K C -1.746 174.946 176.600 0.152 0.000 0.987 341 K CA -0.618 55.683 56.287 0.022 0.000 0.844 341 K CB 0.539 33.047 32.500 0.014 0.000 1.237 341 K HN 0.471 nan 8.250 nan 0.000 0.447 342 L N 5.204 126.480 121.223 0.087 0.000 2.525 342 L HA 0.316 4.654 4.340 -0.003 0.000 0.278 342 L C -0.702 176.214 176.870 0.077 0.000 1.218 342 L CA 0.774 55.658 54.840 0.073 0.000 0.878 342 L CB 0.094 42.172 42.059 0.032 0.000 1.127 342 L HN 0.702 nan 8.230 nan 0.000 0.492 343 I N 6.502 127.099 120.570 0.044 0.000 2.297 343 I HA 0.386 4.554 4.170 -0.003 0.000 0.291 343 I C 0.055 176.167 176.117 -0.008 0.000 1.033 343 I CA -0.314 60.999 61.300 0.021 0.000 1.253 343 I CB 0.340 38.306 38.000 -0.056 0.000 1.396 343 I HN 0.515 nan 8.210 nan 0.000 0.476 344 R N 8.411 128.919 120.500 0.014 0.000 2.850 344 R HA 0.406 4.745 4.340 -0.003 0.000 0.266 344 R C -2.417 173.894 176.300 0.018 0.000 1.782 344 R CA -1.172 54.931 56.100 0.004 0.000 1.310 344 R CB 0.873 31.175 30.300 0.003 0.000 1.337 344 R HN 0.483 nan 8.270 nan 0.000 0.546 345 P HA 0.502 nan 4.420 nan 0.000 0.333 345 P C -0.382 176.932 177.300 0.022 0.000 1.315 345 P CA -0.212 62.907 63.100 0.031 0.000 0.746 345 P CB 1.033 32.760 31.700 0.046 0.000 1.575 346 T N -2.496 112.074 114.554 0.027 0.000 2.626 346 T HA 0.555 4.904 4.350 -0.003 0.000 0.299 346 T C -1.169 173.551 174.700 0.033 0.000 1.181 346 T CA -0.076 62.039 62.100 0.026 0.000 1.053 346 T CB 0.513 69.395 68.868 0.023 0.000 1.566 346 T HN 0.813 nan 8.240 nan 0.000 0.486 347 S N 0.338 116.064 115.700 0.042 0.000 2.685 347 S HA 0.758 5.226 4.470 -0.003 0.000 0.282 347 S C -1.368 173.271 174.600 0.066 0.000 1.159 347 S CA -0.749 57.482 58.200 0.051 0.000 0.833 347 S CB 1.754 64.991 63.200 0.061 0.000 1.151 347 S HN 0.793 nan 8.310 nan 0.000 0.485 348 E N 0.605 120.843 120.200 0.063 0.000 2.109 348 E HA 0.366 4.715 4.350 -0.003 0.000 0.278 348 E C -1.715 174.946 176.600 0.101 0.000 0.954 348 E CA -0.605 55.837 56.400 0.070 0.000 0.779 348 E CB 0.525 30.246 29.700 0.035 0.000 1.093 348 E HN 0.556 nan 8.360 nan 0.000 0.401 349 Y N 4.949 125.251 120.300 0.003 0.000 2.436 349 Y HA 0.251 4.800 4.550 -0.003 0.000 0.336 349 Y C 0.604 176.506 175.900 0.003 0.000 1.049 349 Y CA -0.056 58.046 58.100 0.003 0.000 1.294 349 Y CB 0.847 39.309 38.460 0.003 0.000 1.179 349 Y HN 0.424 nan 8.280 nan 0.000 0.520 350 V N 3.491 123.065 119.914 -0.566 0.000 3.253 350 V HA 0.563 4.681 4.120 -0.003 0.000 0.320 350 V C 0.789 176.507 176.094 -0.626 0.000 1.442 350 V CA 0.264 62.294 62.300 -0.450 0.000 1.097 350 V CB -0.322 31.371 31.823 -0.217 0.000 1.008 350 V HN 0.848 nan 8.190 nan 0.000 0.463 351 G N 1.406 109.399 108.800 -1.345 0.000 2.543 351 G HA2 0.623 4.581 3.960 -0.003 0.000 0.290 351 G HA3 0.623 4.581 3.960 -0.003 0.000 0.290 351 G C -2.558 172.144 174.900 -0.330 0.000 1.310 351 G CA -1.269 43.369 45.100 -0.771 0.000 1.025 351 G HN 0.393 nan 8.290 nan 0.000 0.502 352 P HA 0.327 nan 4.420 nan 0.000 0.274 352 P C -0.536 176.891 177.300 0.211 0.000 1.237 352 P CA -0.167 62.983 63.100 0.083 0.000 0.793 352 P CB 0.800 32.538 31.700 0.063 0.000 0.977 353 M N -0.028 119.655 119.600 0.139 0.000 2.644 353 M HA 0.218 4.697 4.480 -0.003 0.000 0.304 353 M C -0.197 176.147 176.300 0.073 0.000 1.215 353 M CA -0.422 54.955 55.300 0.128 0.000 0.871 353 M CB 1.065 33.735 32.600 0.116 0.000 1.740 353 M HN 0.455 nan 8.290 nan 0.000 0.464 354 D N 0.913 121.345 120.400 0.054 0.000 2.735 354 D HA -0.110 4.528 4.640 -0.003 0.000 0.235 354 D C -0.736 175.588 176.300 0.040 0.000 1.175 354 D CA 0.427 54.450 54.000 0.038 0.000 0.683 354 D CB -1.277 39.542 40.800 0.031 0.000 1.008 354 D HN 0.278 nan 8.370 nan 0.000 0.416 355 V N 0.959 120.902 119.914 0.047 0.000 2.439 355 V HA 0.188 4.307 4.120 -0.003 0.000 0.282 355 V C 0.907 177.033 176.094 0.053 0.000 1.039 355 V CA -0.563 61.764 62.300 0.046 0.000 0.913 355 V CB 1.732 33.587 31.823 0.052 0.000 0.983 355 V HN 0.197 nan 8.190 nan 0.000 0.460 356 E N 3.768 123.996 120.200 0.046 0.000 2.277 356 E HA 0.350 4.699 4.350 -0.003 0.000 0.274 356 E C -1.022 175.628 176.600 0.082 0.000 1.022 356 E CA -0.762 55.677 56.400 0.065 0.000 0.853 356 E CB 1.159 30.886 29.700 0.044 0.000 1.086 356 E HN 0.627 nan 8.360 nan 0.000 0.397 357 Y N 3.688 123.990 120.300 0.003 0.000 2.539 357 Y HA 0.237 4.786 4.550 -0.003 0.000 0.352 357 Y C -0.588 175.313 175.900 0.002 0.000 1.004 357 Y CA -0.569 57.533 58.100 0.003 0.000 1.278 357 Y CB 0.323 38.784 38.460 0.001 0.000 1.136 357 Y HN 0.446 nan 8.280 nan 0.000 0.528 358 I N 9.649 129.993 120.570 -0.377 0.000 2.371 358 I HA 0.210 4.378 4.170 -0.003 0.000 0.290 358 I C -2.094 173.775 176.117 -0.413 0.000 1.028 358 I CA -2.094 59.044 61.300 -0.271 0.000 1.345 358 I CB 1.025 38.917 38.000 -0.179 0.000 1.407 358 I HN 0.503 nan 8.210 nan 0.000 0.501 359 P HA 0.043 nan 4.420 nan 0.000 0.265 359 P C 1.081 178.307 177.300 -0.123 0.000 1.193 359 P CA 0.126 63.172 63.100 -0.091 0.000 0.765 359 P CB 0.863 32.573 31.700 0.017 0.000 0.823 360 I N 2.957 123.466 120.570 -0.102 0.000 2.236 360 I HA -0.326 3.843 4.170 -0.003 0.000 0.249 360 I C 1.853 177.940 176.117 -0.050 0.000 1.102 360 I CA 1.659 62.912 61.300 -0.079 0.000 1.365 360 I CB 0.005 37.986 38.000 -0.032 0.000 1.051 360 I HN 0.424 nan 8.210 nan 0.000 0.420 361 E N 0.839 121.022 120.200 -0.029 0.000 2.409 361 E HA -0.219 4.130 4.350 -0.003 0.000 0.198 361 E C 1.528 178.113 176.600 -0.026 0.000 1.024 361 E CA 0.863 57.251 56.400 -0.020 0.000 0.861 361 E CB -0.361 29.334 29.700 -0.008 0.000 0.788 361 E HN 0.609 nan 8.360 nan 0.000 0.521 362 R N 0.730 121.208 120.500 -0.038 0.000 2.432 362 R HA 0.245 4.584 4.340 -0.003 0.000 0.260 362 R C 0.377 176.649 176.300 -0.047 0.000 0.935 362 R CA -0.289 55.789 56.100 -0.036 0.000 1.080 362 R CB 0.485 30.764 30.300 -0.034 0.000 1.155 362 R HN -0.046 nan 8.270 nan 0.000 0.531 363 R N 1.556 122.021 120.500 -0.057 0.000 2.490 363 R HA 0.018 4.357 4.340 -0.003 0.000 0.280 363 R C -0.294 175.982 176.300 -0.040 0.000 1.077 363 R CA -0.502 55.562 56.100 -0.060 0.000 1.065 363 R CB 0.406 30.660 30.300 -0.076 0.000 1.003 363 R HN -0.095 nan 8.270 nan 0.000 0.470 364 D N 2.344 122.722 120.400 -0.036 0.000 2.502 364 D HA -0.089 4.550 4.640 -0.003 0.000 0.249 364 D C 0.094 176.380 176.300 -0.023 0.000 1.188 364 D CA 0.488 54.473 54.000 -0.026 0.000 0.890 364 D CB 0.451 41.237 40.800 -0.023 0.000 1.140 364 D HN 0.323 nan 8.370 nan 0.000 0.505 365 E N 0.000 120.189 120.200 -0.019 0.000 2.725 365 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 365 E CA 0.000 56.391 56.400 -0.016 0.000 0.976 365 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 365 E HN 0.000 nan 8.360 nan 0.000 0.440