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 3jsb_1_A DATA FIRST_RESID -1 DATA SEQUENCE HHDEIISELR ELCLNYIEQD ERLSRQKLNF LGQREPRMVL IEGLKLLSRC DATA SEQUENCE IEIDSADKSG CTHNHDDKSV ETILVESGIV CPGLPLIIPD GYKLIDNSLI DATA SEQUENCE LLECFVRSTP ASFEKKFIED TNKLACIRED LAVAGVTLVP IVDGRCDYDN DATA SEQUENCE SFMPEWANFK FRDLLFKLLE YSN 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.208 175.328 -0.201 0.000 0.993 -1 H CA 0.000 55.977 56.048 -0.118 0.000 1.023 -1 H CB 0.000 29.659 29.762 -0.172 0.000 1.292 0 H N 0.927 119.892 119.070 -0.176 0.000 2.423 0 H HA -0.032 4.523 4.556 -0.001 0.000 0.297 0 H C 0.919 176.177 175.328 -0.116 0.000 1.075 0 H CA 1.553 57.379 56.048 -0.369 0.000 1.342 0 H CB 0.258 29.425 29.762 -0.991 0.000 1.395 0 H HN 0.459 nan 8.280 nan 0.000 0.530 1 D N 0.979 121.115 120.400 -0.439 0.000 2.144 1 D HA -0.118 4.521 4.640 -0.001 0.000 0.200 1 D C 1.857 178.042 176.300 -0.192 0.000 0.978 1 D CA 1.205 55.001 54.000 -0.342 0.000 0.833 1 D CB -0.077 40.422 40.800 -0.502 0.000 0.961 1 D HN 0.649 nan 8.370 nan 0.000 0.470 2 E N 0.233 120.349 120.200 -0.140 0.000 2.047 2 E HA -0.100 4.250 4.350 -0.001 0.000 0.191 2 E C 2.349 178.925 176.600 -0.041 0.000 0.987 2 E CA 0.471 56.828 56.400 -0.072 0.000 0.799 2 E CB 0.014 29.697 29.700 -0.029 0.000 0.752 2 E HN 0.289 nan 8.360 nan 0.000 0.449 3 I N 0.963 121.507 120.570 -0.044 0.000 2.179 3 I HA -0.290 3.879 4.170 -0.001 0.000 0.242 3 I C 2.348 178.446 176.117 -0.031 0.000 1.088 3 I CA 1.128 62.408 61.300 -0.034 0.000 1.357 3 I CB -0.263 37.707 38.000 -0.050 0.000 1.051 3 I HN 0.108 nan 8.210 nan 0.000 0.409 4 I N 0.019 120.560 120.570 -0.049 0.000 2.226 4 I HA -0.313 3.857 4.170 -0.001 0.000 0.245 4 I C 2.800 178.905 176.117 -0.019 0.000 1.100 4 I CA 1.589 62.861 61.300 -0.047 0.000 1.374 4 I CB -0.387 37.570 38.000 -0.073 0.000 1.057 4 I HN 0.239 nan 8.210 nan 0.000 0.413 5 S N 0.482 116.166 115.700 -0.027 0.000 2.382 5 S HA -0.213 4.257 4.470 -0.001 0.000 0.228 5 S C 1.911 176.543 174.600 0.053 0.000 1.027 5 S CA 1.503 59.703 58.200 0.000 0.000 0.991 5 S CB -0.259 62.926 63.200 -0.025 0.000 0.823 5 S HN 0.434 nan 8.310 nan 0.000 0.469 6 E N 0.450 120.682 120.200 0.054 0.000 2.072 6 E HA -0.057 4.292 4.350 -0.001 0.000 0.191 6 E C 2.151 178.835 176.600 0.140 0.000 0.985 6 E CA 1.178 57.635 56.400 0.095 0.000 0.801 6 E CB -0.264 29.480 29.700 0.073 0.000 0.750 6 E HN 0.508 nan 8.360 nan 0.000 0.452 7 L N 0.570 121.860 121.223 0.111 0.000 2.083 7 L HA -0.188 4.152 4.340 -0.001 0.000 0.209 7 L C 2.584 179.699 176.870 0.409 0.000 1.083 7 L CA 1.201 56.146 54.840 0.175 0.000 0.752 7 L CB -0.251 41.898 42.059 0.149 0.000 0.899 7 L HN 0.035 nan 8.230 nan 0.000 0.433 8 R N -0.506 120.182 120.500 0.312 0.000 2.075 8 R HA -0.132 4.207 4.340 -0.001 0.000 0.232 8 R C 2.224 178.672 176.300 0.247 0.000 1.126 8 R CA 1.026 57.304 56.100 0.297 0.000 0.963 8 R CB -0.194 30.181 30.300 0.124 0.000 0.858 8 R HN 0.272 nan 8.270 nan 0.000 0.435 9 E N 0.875 121.198 120.200 0.206 0.000 2.106 9 E HA -0.128 4.221 4.350 -0.001 0.000 0.192 9 E C 2.106 178.868 176.600 0.270 0.000 0.984 9 E CA 0.862 57.382 56.400 0.200 0.000 0.806 9 E CB -0.137 29.673 29.700 0.182 0.000 0.750 9 E HN 0.346 nan 8.360 nan 0.000 0.458 10 L N 0.154 121.578 121.223 0.335 0.000 2.017 10 L HA -0.201 4.138 4.340 -0.001 0.000 0.208 10 L C 2.808 179.834 176.870 0.260 0.000 1.073 10 L CA 1.176 56.248 54.840 0.387 0.000 0.745 10 L CB -0.521 41.793 42.059 0.425 0.000 0.894 10 L HN 0.256 nan 8.230 nan 0.000 0.432 11 C N 0.033 119.492 119.300 0.266 0.000 2.393 11 C HA -0.195 4.264 4.460 -0.001 0.000 0.276 11 C C 2.720 177.757 174.990 0.078 0.000 1.215 11 C CA 0.720 59.817 59.018 0.132 0.000 1.743 11 C CB -0.705 27.202 27.740 0.278 0.000 2.044 11 C HN 0.417 nan 8.230 nan 0.000 0.464 12 L N 1.411 122.698 121.223 0.107 0.000 2.109 12 L HA 0.006 4.346 4.340 -0.001 0.000 0.207 12 L C 2.090 178.941 176.870 -0.031 0.000 1.086 12 L CA 1.917 56.784 54.840 0.045 0.000 0.760 12 L CB -1.470 40.624 42.059 0.059 0.000 0.910 12 L HN 0.491 nan 8.230 nan 0.000 0.437 13 N N -2.114 116.545 118.700 -0.068 0.000 2.415 13 N HA -0.028 4.711 4.740 -0.001 0.000 0.174 13 N C 0.983 176.128 175.510 -0.610 0.000 1.048 13 N CA 0.564 53.410 53.050 -0.341 0.000 0.895 13 N CB 0.143 38.362 38.487 -0.446 0.000 1.036 13 N HN 0.332 nan 8.380 nan 0.000 0.449 14 Y N -0.094 120.222 120.300 0.026 0.000 2.588 14 Y HA 0.456 5.005 4.550 -0.001 0.000 0.247 14 Y C 0.020 175.860 175.900 -0.099 0.000 1.157 14 Y CA -0.354 57.722 58.100 -0.040 0.000 1.215 14 Y CB 0.975 39.365 38.460 -0.116 0.000 1.245 14 Y HN -0.190 nan 8.280 nan 0.000 0.534 15 I N 1.064 121.626 120.570 -0.013 0.000 2.339 15 I HA 0.139 4.309 4.170 -0.001 0.000 0.290 15 I C 0.273 176.387 176.117 -0.005 0.000 0.994 15 I CA -0.801 60.473 61.300 -0.042 0.000 1.191 15 I CB 1.323 39.244 38.000 -0.132 0.000 1.343 15 I HN 0.097 nan 8.210 nan 0.000 0.458 16 E N 5.697 125.937 120.200 0.067 0.000 2.534 16 E HA -0.104 4.246 4.350 -0.001 0.000 0.264 16 E C -0.260 176.370 176.600 0.049 0.000 0.981 16 E CA 0.206 56.667 56.400 0.101 0.000 0.948 16 E CB 0.596 30.441 29.700 0.242 0.000 0.934 16 E HN 0.523 nan 8.360 nan 0.000 0.459 17 Q N 3.033 122.850 119.800 0.027 0.000 3.179 17 Q HA 0.032 4.372 4.340 -0.001 0.000 0.328 17 Q C -0.626 175.368 176.000 -0.010 0.000 1.336 17 Q CA -0.016 55.783 55.803 -0.006 0.000 0.939 17 Q CB 0.105 28.838 28.738 -0.007 0.000 1.658 17 Q HN 0.325 nan 8.270 nan 0.000 0.486 18 D N 0.943 121.318 120.400 -0.041 0.000 2.312 18 D HA -0.030 4.609 4.640 -0.001 0.000 0.252 18 D C 0.709 176.939 176.300 -0.117 0.000 1.150 18 D CA 0.030 53.986 54.000 -0.073 0.000 0.870 18 D CB 1.099 41.789 40.800 -0.184 0.000 1.153 18 D HN 0.243 nan 8.370 nan 0.000 0.457 19 E N 3.271 123.425 120.200 -0.077 0.000 2.171 19 E HA -0.196 4.154 4.350 -0.001 0.000 0.197 19 E C 1.576 178.124 176.600 -0.087 0.000 0.997 19 E CA 0.895 57.252 56.400 -0.071 0.000 0.810 19 E CB 0.209 29.872 29.700 -0.062 0.000 0.738 19 E HN 0.535 nan 8.360 nan 0.000 0.467 20 R N -0.246 120.179 120.500 -0.125 0.000 2.237 20 R HA -0.003 4.336 4.340 -0.001 0.000 0.219 20 R C 2.175 178.447 176.300 -0.047 0.000 1.080 20 R CA 0.442 56.486 56.100 -0.092 0.000 0.995 20 R CB 0.005 30.234 30.300 -0.118 0.000 0.875 20 R HN 0.154 nan 8.270 nan 0.000 0.462 21 L N -0.539 120.588 121.223 -0.160 0.000 2.554 21 L HA 0.080 4.420 4.340 -0.001 0.000 0.225 21 L C 1.851 178.680 176.870 -0.068 0.000 1.104 21 L CA 0.141 54.879 54.840 -0.170 0.000 0.866 21 L CB 0.102 41.979 42.059 -0.303 0.000 1.047 21 L HN 0.068 nan 8.230 nan 0.000 0.468 22 S N 0.346 116.028 115.700 -0.030 0.000 2.365 22 S HA -0.279 4.190 4.470 -0.001 0.000 0.225 22 S C 2.043 176.662 174.600 0.031 0.000 1.039 22 S CA 1.748 59.949 58.200 0.001 0.000 1.033 22 S CB -0.247 62.957 63.200 0.006 0.000 0.887 22 S HN 0.376 nan 8.310 nan 0.000 0.447 23 R N 0.757 121.293 120.500 0.060 0.000 2.073 23 R HA -0.148 4.192 4.340 -0.001 0.000 0.234 23 R C 2.483 178.807 176.300 0.039 0.000 1.134 23 R CA 1.670 57.803 56.100 0.056 0.000 0.952 23 R CB -0.300 30.042 30.300 0.070 0.000 0.850 23 R HN 0.227 nan 8.270 nan 0.000 0.433 24 Q N 0.755 120.569 119.800 0.022 0.000 2.167 24 Q HA -0.098 4.242 4.340 -0.001 0.000 0.202 24 Q C 1.583 177.630 176.000 0.078 0.000 0.970 24 Q CA 1.738 57.559 55.803 0.031 0.000 0.855 24 Q CB 0.123 28.856 28.738 -0.009 0.000 0.911 24 Q HN 0.277 nan 8.270 nan 0.000 0.438 25 K N -0.668 119.763 120.400 0.052 0.000 2.057 25 K HA -0.115 4.204 4.320 -0.001 0.000 0.207 25 K C 1.759 178.456 176.600 0.162 0.000 1.049 25 K CA 1.011 57.359 56.287 0.102 0.000 0.931 25 K CB -0.123 32.402 32.500 0.041 0.000 0.714 25 K HN 0.170 nan 8.250 nan 0.000 0.440 26 L N 1.817 123.099 121.223 0.098 0.000 2.046 26 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 26 L C 1.605 178.522 176.870 0.079 0.000 1.077 26 L CA 1.682 56.569 54.840 0.078 0.000 0.747 26 L CB -1.233 40.856 42.059 0.050 0.000 0.896 26 L HN 0.252 nan 8.230 nan 0.000 0.432 27 N N -1.313 117.440 118.700 0.088 0.000 2.104 27 N HA -0.264 4.476 4.740 -0.001 0.000 0.190 27 N C 1.827 177.403 175.510 0.109 0.000 1.024 27 N CA 1.226 54.324 53.050 0.080 0.000 0.853 27 N CB -0.230 38.305 38.487 0.080 0.000 1.008 27 N HN 0.183 nan 8.380 nan 0.000 0.424 28 F N 1.897 121.868 119.950 0.035 0.000 2.075 28 F HA -0.068 4.459 4.527 -0.001 0.000 0.297 28 F C 1.815 177.645 175.800 0.049 0.000 1.113 28 F CA 1.218 59.251 58.000 0.055 0.000 1.218 28 F CB -0.354 38.700 39.000 0.091 0.000 0.984 28 F HN -0.055 nan 8.300 nan 0.000 0.472 29 L N -0.135 121.087 121.223 -0.003 0.000 2.265 29 L HA -0.100 4.239 4.340 -0.001 0.000 0.215 29 L C 2.543 179.341 176.870 -0.120 0.000 1.117 29 L CA 1.056 55.841 54.840 -0.091 0.000 0.782 29 L CB -1.309 40.782 42.059 0.052 0.000 0.914 29 L HN 0.359 nan 8.230 nan 0.000 0.441 30 G N -1.356 107.397 108.800 -0.079 0.000 2.813 30 G HA2 -0.039 3.920 3.960 -0.001 0.000 0.209 30 G HA3 -0.039 3.920 3.960 -0.001 0.000 0.209 30 G C 0.701 175.548 174.900 -0.089 0.000 1.150 30 G CA -0.155 44.908 45.100 -0.062 0.000 0.785 30 G HN 0.170 nan 8.290 nan 0.000 0.535 31 Q N 0.113 119.818 119.800 -0.158 0.000 2.261 31 Q HA 0.338 4.677 4.340 -0.001 0.000 0.252 31 Q C 0.848 176.759 176.000 -0.149 0.000 0.915 31 Q CA -0.225 55.491 55.803 -0.145 0.000 0.915 31 Q CB 1.416 30.054 28.738 -0.166 0.000 1.204 31 Q HN 0.541 nan 8.270 nan 0.000 0.421 32 R N 0.580 121.031 120.500 -0.083 0.000 2.369 32 R HA 0.248 4.588 4.340 -0.001 0.000 0.210 32 R C 0.304 176.595 176.300 -0.014 0.000 0.881 32 R CA -0.234 55.834 56.100 -0.054 0.000 1.031 32 R CB 0.851 31.132 30.300 -0.032 0.000 1.184 32 R HN 0.509 nan 8.270 nan 0.000 0.581 33 E N 2.819 123.012 120.200 -0.013 0.000 2.289 33 E HA 0.121 4.471 4.350 -0.001 0.000 0.278 33 E C -1.787 174.817 176.600 0.007 0.000 1.032 33 E CA -2.444 53.961 56.400 0.008 0.000 0.854 33 E CB 1.385 31.086 29.700 0.003 0.000 1.046 33 E HN -0.158 nan 8.360 nan 0.000 0.409 34 P HA -0.209 nan 4.420 nan 0.000 0.215 34 P C 1.106 178.426 177.300 0.033 0.000 1.163 34 P CA 1.443 64.564 63.100 0.034 0.000 0.894 34 P CB 0.128 31.877 31.700 0.082 0.000 0.791 35 R N -1.100 119.419 120.500 0.032 0.000 2.120 35 R HA -0.059 4.281 4.340 -0.001 0.000 0.234 35 R C 2.083 178.398 176.300 0.025 0.000 1.123 35 R CA 1.554 57.668 56.100 0.024 0.000 0.975 35 R CB -0.641 29.665 30.300 0.010 0.000 0.866 35 R HN 0.044 nan 8.270 nan 0.000 0.446 36 M N -0.565 119.045 119.600 0.016 0.000 2.200 36 M HA -0.056 4.424 4.480 -0.001 0.000 0.265 36 M C 2.141 178.456 176.300 0.025 0.000 1.066 36 M CA 1.047 56.357 55.300 0.017 0.000 1.127 36 M CB -0.560 32.039 32.600 -0.001 0.000 1.379 36 M HN 0.032 nan 8.290 nan 0.000 0.420 37 V N 0.812 120.722 119.914 -0.008 0.000 2.295 37 V HA -0.249 3.871 4.120 -0.001 0.000 0.246 37 V C 2.525 178.714 176.094 0.159 0.000 1.049 37 V CA 1.447 63.733 62.300 -0.025 0.000 1.024 37 V CB -0.961 30.800 31.823 -0.103 0.000 0.648 37 V HN 0.345 nan 8.190 nan 0.000 0.447 38 L N 0.035 121.314 121.223 0.094 0.000 2.012 38 L HA -0.165 4.175 4.340 -0.001 0.000 0.210 38 L C 2.178 179.114 176.870 0.111 0.000 1.073 38 L CA 2.003 56.896 54.840 0.088 0.000 0.748 38 L CB -0.526 41.557 42.059 0.041 0.000 0.891 38 L HN 0.224 nan 8.230 nan 0.000 0.431 39 I N -0.586 120.042 120.570 0.096 0.000 2.202 39 I HA -0.212 3.957 4.170 -0.001 0.000 0.242 39 I C 2.344 178.539 176.117 0.130 0.000 1.091 39 I CA 1.018 62.371 61.300 0.089 0.000 1.368 39 I CB -0.444 37.593 38.000 0.061 0.000 1.058 39 I HN 0.277 nan 8.210 nan 0.000 0.410 40 E N 0.829 121.141 120.200 0.187 0.000 2.204 40 E HA -0.118 4.232 4.350 -0.001 0.000 0.194 40 E C 2.217 179.024 176.600 0.345 0.000 0.989 40 E CA 1.186 57.747 56.400 0.268 0.000 0.824 40 E CB -0.452 29.425 29.700 0.295 0.000 0.756 40 E HN 0.563 nan 8.360 nan 0.000 0.477 41 G N 0.977 110.009 108.800 0.387 0.000 2.394 41 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.215 41 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.215 41 G C 1.739 176.740 174.900 0.168 0.000 1.165 41 G CA 0.254 45.471 45.100 0.196 0.000 0.784 41 G HN 0.169 nan 8.290 nan 0.000 0.535 42 L N 0.020 121.318 121.223 0.125 0.000 2.046 42 L HA -0.048 4.292 4.340 -0.001 0.000 0.208 42 L C 2.936 179.842 176.870 0.060 0.000 1.077 42 L CA 1.268 56.152 54.840 0.075 0.000 0.747 42 L CB -0.316 41.777 42.059 0.056 0.000 0.896 42 L HN 0.147 nan 8.230 nan 0.000 0.432 43 K N -0.185 120.256 120.400 0.069 0.000 2.057 43 K HA -0.210 4.110 4.320 -0.001 0.000 0.207 43 K C 2.048 178.656 176.600 0.014 0.000 1.049 43 K CA 1.225 57.542 56.287 0.051 0.000 0.931 43 K CB -0.305 32.233 32.500 0.062 0.000 0.714 43 K HN 0.075 nan 8.250 nan 0.000 0.440 44 L N 1.278 122.494 121.223 -0.012 0.000 2.017 44 L HA -0.156 4.184 4.340 -0.001 0.000 0.208 44 L C 2.073 178.852 176.870 -0.153 0.000 1.073 44 L CA 1.432 56.206 54.840 -0.110 0.000 0.745 44 L CB -0.579 41.350 42.059 -0.217 0.000 0.894 44 L HN 0.103 nan 8.230 nan 0.000 0.432 45 L N -1.056 120.089 121.223 -0.131 0.000 2.083 45 L HA -0.131 4.208 4.340 -0.001 0.000 0.209 45 L C 2.447 179.312 176.870 -0.008 0.000 1.083 45 L CA 1.989 56.761 54.840 -0.114 0.000 0.752 45 L CB -0.881 41.141 42.059 -0.061 0.000 0.899 45 L HN 0.316 nan 8.230 nan 0.000 0.433 46 S N -0.548 115.169 115.700 0.028 0.000 2.368 46 S HA -0.194 4.275 4.470 -0.001 0.000 0.225 46 S C 2.085 176.709 174.600 0.040 0.000 1.030 46 S CA 1.256 59.500 58.200 0.074 0.000 0.999 46 S CB -0.341 62.910 63.200 0.085 0.000 0.844 46 S HN 0.343 nan 8.310 nan 0.000 0.459 47 R N 0.960 121.451 120.500 -0.015 0.000 2.092 47 R HA 0.045 4.385 4.340 -0.001 0.000 0.231 47 R C 2.340 178.550 176.300 -0.150 0.000 1.119 47 R CA 1.083 57.135 56.100 -0.081 0.000 0.970 47 R CB -1.279 28.958 30.300 -0.106 0.000 0.864 47 R HN 0.442 nan 8.270 nan 0.000 0.440 48 C N -0.317 118.916 119.300 -0.110 0.000 2.413 48 C HA -0.066 4.394 4.460 -0.001 0.000 0.276 48 C C 2.473 177.535 174.990 0.119 0.000 1.248 48 C CA 0.661 59.666 59.018 -0.022 0.000 1.742 48 C CB -0.921 26.833 27.740 0.023 0.000 2.017 48 C HN 0.455 nan 8.230 nan 0.000 0.481 49 I N 0.750 121.367 120.570 0.079 0.000 2.252 49 I HA -0.186 3.984 4.170 -0.001 0.000 0.245 49 I C 2.518 178.682 176.117 0.079 0.000 1.102 49 I CA 1.585 62.938 61.300 0.088 0.000 1.385 49 I CB -0.543 37.515 38.000 0.098 0.000 1.064 49 I HN 0.421 nan 8.210 nan 0.000 0.414 50 E N 0.859 121.099 120.200 0.067 0.000 2.077 50 E HA -0.192 4.158 4.350 -0.001 0.000 0.193 50 E C 2.270 178.929 176.600 0.098 0.000 0.989 50 E CA 1.270 57.740 56.400 0.118 0.000 0.800 50 E CB -0.081 29.750 29.700 0.219 0.000 0.746 50 E HN 0.475 nan 8.360 nan 0.000 0.452 51 I N 1.021 121.527 120.570 -0.107 0.000 2.315 51 I HA -0.230 3.940 4.170 -0.001 0.000 0.248 51 I C 2.181 178.399 176.117 0.168 0.000 1.117 51 I CA 1.174 62.418 61.300 -0.093 0.000 1.404 51 I CB -0.106 37.708 38.000 -0.309 0.000 1.071 51 I HN 0.064 nan 8.210 nan 0.000 0.419 52 D N 0.022 120.572 120.400 0.251 0.000 2.117 52 D HA -0.222 4.418 4.640 -0.001 0.000 0.197 52 D C 2.304 178.642 176.300 0.063 0.000 0.987 52 D CA 1.563 55.650 54.000 0.145 0.000 0.829 52 D CB 0.084 40.931 40.800 0.079 0.000 0.961 52 D HN 0.116 nan 8.370 nan 0.000 0.460 53 S N -1.089 114.651 115.700 0.067 0.000 2.368 53 S HA -0.091 4.379 4.470 -0.001 0.000 0.224 53 S C 2.077 176.710 174.600 0.056 0.000 1.029 53 S CA 1.318 59.545 58.200 0.045 0.000 0.988 53 S CB -0.525 62.702 63.200 0.044 0.000 0.838 53 S HN 0.372 nan 8.310 nan 0.000 0.462 54 A N 1.465 124.341 122.820 0.093 0.000 1.902 54 A HA -0.125 4.195 4.320 -0.001 0.000 0.217 54 A C 1.899 179.513 177.584 0.049 0.000 1.181 54 A CA 2.001 54.087 52.037 0.081 0.000 0.623 54 A CB -0.945 18.141 19.000 0.144 0.000 0.818 54 A HN 0.553 nan 8.150 nan 0.000 0.443 55 D N -0.102 120.334 120.400 0.060 0.000 2.097 55 D HA -0.102 4.538 4.640 -0.001 0.000 0.197 55 D C 1.880 178.187 176.300 0.011 0.000 0.984 55 D CA 1.143 55.165 54.000 0.037 0.000 0.826 55 D CB -0.187 40.643 40.800 0.050 0.000 0.973 55 D HN 0.285 nan 8.370 nan 0.000 0.460 56 K N 0.472 120.876 120.400 0.006 0.000 2.211 56 K HA 0.058 4.377 4.320 -0.001 0.000 0.203 56 K C 1.906 178.507 176.600 0.002 0.000 1.050 56 K CA 0.443 56.727 56.287 -0.006 0.000 0.945 56 K CB -0.184 32.308 32.500 -0.014 0.000 0.732 56 K HN -0.010 nan 8.250 nan 0.000 0.451 57 S N -0.270 115.437 115.700 0.011 0.000 2.593 57 S HA 0.119 4.588 4.470 -0.001 0.000 0.217 57 S C 1.087 175.691 174.600 0.007 0.000 0.966 57 S CA 0.554 58.761 58.200 0.013 0.000 0.914 57 S CB 0.335 63.547 63.200 0.020 0.000 0.776 57 S HN 0.544 nan 8.310 nan 0.000 0.523 58 G N 1.588 110.389 108.800 0.002 0.000 2.176 58 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.252 58 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.252 58 G C 0.271 175.161 174.900 -0.017 0.000 1.024 58 G CA 0.317 45.414 45.100 -0.005 0.000 0.755 58 G HN 0.810 nan 8.290 nan 0.000 0.507 59 C N -1.674 117.611 119.300 -0.025 0.000 2.967 59 C HA 0.991 5.451 4.460 -0.001 0.000 0.372 59 C C 0.760 175.685 174.990 -0.108 0.000 1.455 59 C CA -0.108 58.869 59.018 -0.069 0.000 1.638 59 C CB 1.509 29.212 27.740 -0.062 0.000 2.096 59 C HN 1.395 nan 8.230 nan 0.000 0.466 60 T N -0.756 113.648 114.554 -0.249 0.000 2.767 60 T HA 0.302 4.652 4.350 -0.001 0.000 0.288 60 T C -0.112 174.419 174.700 -0.281 0.000 0.963 60 T CA -0.003 61.921 62.100 -0.293 0.000 1.019 60 T CB 0.087 68.713 68.868 -0.403 0.000 0.923 60 T HN 0.938 nan 8.240 nan 0.000 0.468 61 H N 4.297 123.286 119.070 -0.136 0.000 2.928 61 H HA 0.031 4.586 4.556 -0.000 0.000 0.338 61 H C 0.191 175.535 175.328 0.026 0.000 1.047 61 H CA 0.101 56.130 56.048 -0.032 0.000 1.435 61 H CB 0.545 30.321 29.762 0.022 0.000 1.428 61 H HN 0.700 nan 8.280 nan 0.000 0.590 62 N N 3.416 121.753 118.700 -0.606 0.000 2.971 62 N HA -0.076 4.663 4.740 -0.001 0.000 0.294 62 N C 0.937 176.280 175.510 -0.279 0.000 1.210 62 N CA 0.172 53.110 53.050 -0.187 0.000 1.157 62 N CB -0.617 37.857 38.487 -0.023 0.000 1.450 62 N HN 0.610 nan 8.380 nan 0.000 0.527 63 H N 1.072 120.081 119.070 -0.102 0.000 2.353 63 H HA -0.090 4.466 4.556 -0.001 0.000 0.298 63 H C 0.044 175.410 175.328 0.063 0.000 1.103 63 H CA 1.943 58.053 56.048 0.103 0.000 1.293 63 H CB 0.464 30.305 29.762 0.132 0.000 1.372 63 H HN 0.426 nan 8.280 nan 0.000 0.501 64 D N 0.448 120.896 120.400 0.079 0.000 2.525 64 D HA 0.033 4.672 4.640 -0.001 0.000 0.229 64 D C -0.348 175.946 176.300 -0.011 0.000 1.202 64 D CA 0.153 54.160 54.000 0.011 0.000 0.828 64 D CB -0.005 40.840 40.800 0.075 0.000 1.008 64 D HN 0.449 nan 8.370 nan 0.000 0.493 65 D N 1.401 121.785 120.400 -0.026 0.000 2.702 65 D HA -0.193 4.446 4.640 -0.001 0.000 0.233 65 D C 0.032 176.311 176.300 -0.036 0.000 1.164 65 D CA 0.918 54.900 54.000 -0.031 0.000 0.638 65 D CB -0.650 40.135 40.800 -0.026 0.000 1.041 65 D HN 0.387 nan 8.370 nan 0.000 0.422 66 K N 0.679 121.052 120.400 -0.046 0.000 2.355 66 K HA 0.215 4.535 4.320 -0.001 0.000 0.270 66 K C 1.044 177.580 176.600 -0.108 0.000 1.003 66 K CA -0.152 56.082 56.287 -0.087 0.000 0.957 66 K CB 0.718 33.130 32.500 -0.147 0.000 0.939 66 K HN 0.164 nan 8.250 nan 0.000 0.482 67 S N 0.326 115.966 115.700 -0.100 0.000 2.669 67 S HA 0.111 4.580 4.470 -0.001 0.000 0.270 67 S C 1.382 175.907 174.600 -0.125 0.000 1.225 67 S CA -0.994 57.152 58.200 -0.089 0.000 0.991 67 S CB 1.245 64.407 63.200 -0.063 0.000 0.987 67 S HN 0.305 nan 8.310 nan 0.000 0.552 68 V N 1.439 121.294 119.914 -0.098 0.000 2.287 68 V HA -0.180 3.939 4.120 -0.001 0.000 0.248 68 V C 2.710 178.747 176.094 -0.095 0.000 1.053 68 V CA 2.307 64.547 62.300 -0.100 0.000 1.027 68 V CB -1.367 30.420 31.823 -0.060 0.000 0.646 68 V HN 0.936 nan 8.190 nan 0.000 0.447 69 E N 0.039 120.196 120.200 -0.072 0.000 2.065 69 E HA -0.251 4.098 4.350 -0.001 0.000 0.201 69 E C 2.311 178.868 176.600 -0.071 0.000 1.016 69 E CA 2.140 58.505 56.400 -0.059 0.000 0.818 69 E CB -0.349 29.324 29.700 -0.046 0.000 0.749 69 E HN 0.625 nan 8.360 nan 0.000 0.453 70 T N 1.100 115.602 114.554 -0.086 0.000 2.708 70 T HA -0.148 4.202 4.350 -0.001 0.000 0.266 70 T C 1.990 176.615 174.700 -0.126 0.000 1.037 70 T CA 1.132 63.176 62.100 -0.093 0.000 1.146 70 T CB -0.279 68.534 68.868 -0.091 0.000 0.865 70 T HN 0.099 nan 8.240 nan 0.000 0.435 71 I N 0.839 121.288 120.570 -0.201 0.000 2.151 71 I HA -0.211 3.958 4.170 -0.001 0.000 0.243 71 I C 2.220 178.250 176.117 -0.145 0.000 1.080 71 I CA 1.409 62.542 61.300 -0.279 0.000 1.339 71 I CB -0.463 37.253 38.000 -0.473 0.000 1.039 71 I HN 0.188 nan 8.210 nan 0.000 0.409 72 L N -0.611 120.552 121.223 -0.101 0.000 2.056 72 L HA -0.161 4.179 4.340 -0.001 0.000 0.207 72 L C 2.530 179.375 176.870 -0.041 0.000 1.078 72 L CA 0.821 55.628 54.840 -0.055 0.000 0.749 72 L CB -0.715 41.319 42.059 -0.043 0.000 0.901 72 L HN 0.043 nan 8.230 nan 0.000 0.433 73 V N 0.044 119.931 119.914 -0.046 0.000 2.287 73 V HA -0.297 3.822 4.120 -0.001 0.000 0.248 73 V C 2.317 178.394 176.094 -0.027 0.000 1.053 73 V CA 1.924 64.204 62.300 -0.033 0.000 1.027 73 V CB -0.525 31.277 31.823 -0.034 0.000 0.646 73 V HN 0.479 nan 8.190 nan 0.000 0.447 74 E N -0.300 119.879 120.200 -0.035 0.000 2.401 74 E HA -0.117 4.233 4.350 -0.001 0.000 0.199 74 E C 1.795 178.391 176.600 -0.007 0.000 1.023 74 E CA 1.091 57.479 56.400 -0.021 0.000 0.859 74 E CB -0.056 29.628 29.700 -0.027 0.000 0.780 74 E HN 0.465 nan 8.360 nan 0.000 0.523 75 S N -0.921 114.773 115.700 -0.009 0.000 2.578 75 S HA 0.233 4.702 4.470 -0.001 0.000 0.231 75 S C 0.832 175.432 174.600 0.000 0.000 0.994 75 S CA 0.330 58.532 58.200 0.003 0.000 0.956 75 S CB 1.353 64.559 63.200 0.011 0.000 0.870 75 S HN 0.428 nan 8.310 nan 0.000 0.494 76 G N 2.028 110.825 108.800 -0.005 0.000 2.182 76 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.248 76 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.248 76 G C -0.178 174.718 174.900 -0.006 0.000 1.042 76 G CA -0.180 44.918 45.100 -0.005 0.000 0.775 76 G HN 0.505 nan 8.290 nan 0.000 0.501 77 I N 0.471 121.036 120.570 -0.010 0.000 2.382 77 I HA 0.398 4.568 4.170 -0.001 0.000 0.286 77 I C 0.311 176.419 176.117 -0.014 0.000 1.002 77 I CA -1.119 60.175 61.300 -0.010 0.000 1.135 77 I CB 2.021 40.016 38.000 -0.009 0.000 1.288 77 I HN -0.108 nan 8.210 nan 0.000 0.448 78 V N 5.945 125.852 119.914 -0.012 0.000 2.385 78 V HA 0.162 4.281 4.120 -0.001 0.000 0.269 78 V C -0.239 175.847 176.094 -0.013 0.000 1.043 78 V CA -0.259 62.033 62.300 -0.013 0.000 0.906 78 V CB 1.264 33.081 31.823 -0.010 0.000 0.995 78 V HN 0.845 nan 8.190 nan 0.000 0.467 79 C N 8.855 128.146 119.300 -0.016 0.000 2.647 79 C HA 0.533 4.993 4.460 -0.001 0.000 0.273 79 C C -2.311 172.669 174.990 -0.016 0.000 1.088 79 C CA -1.483 57.526 59.018 -0.016 0.000 1.529 79 C CB 0.315 28.044 27.740 -0.018 0.000 1.810 79 C HN 0.801 nan 8.230 nan 0.000 0.422 80 P HA 0.483 nan 4.420 nan 0.000 0.287 80 P C 0.078 177.370 177.300 -0.013 0.000 1.307 80 P CA 0.823 63.915 63.100 -0.013 0.000 0.777 80 P CB 0.751 32.444 31.700 -0.011 0.000 0.883 81 G N 2.024 110.816 108.800 -0.014 0.000 2.830 81 G HA2 0.025 3.985 3.960 -0.001 0.000 0.298 81 G HA3 0.025 3.985 3.960 -0.001 0.000 0.298 81 G C -1.395 173.496 174.900 -0.015 0.000 1.031 81 G CA -0.656 44.436 45.100 -0.013 0.000 1.179 81 G HN 0.662 nan 8.290 nan 0.000 0.527 82 L N 3.670 124.882 121.223 -0.017 0.000 2.493 82 L HA 0.764 5.103 4.340 -0.001 0.000 0.265 82 L C -2.174 174.684 176.870 -0.021 0.000 0.954 82 L CA -1.665 53.163 54.840 -0.019 0.000 0.844 82 L CB 2.080 44.125 42.059 -0.023 0.000 1.302 82 L HN 0.242 nan 8.230 nan 0.000 0.405 83 P HA 0.041 nan 4.420 nan 0.000 0.268 83 P C -0.988 176.297 177.300 -0.024 0.000 1.208 83 P CA -0.354 62.733 63.100 -0.021 0.000 0.777 83 P CB 0.393 32.081 31.700 -0.020 0.000 0.875 84 L N 4.267 125.476 121.223 -0.023 0.000 2.407 84 L HA 0.273 4.612 4.340 -0.001 0.000 0.282 84 L C -0.694 176.161 176.870 -0.025 0.000 1.110 84 L CA 0.356 55.181 54.840 -0.024 0.000 0.863 84 L CB -1.258 40.789 42.059 -0.021 0.000 1.207 84 L HN 0.331 nan 8.230 nan 0.000 0.454 85 I N 6.311 126.864 120.570 -0.029 0.000 2.466 85 I HA 0.342 4.512 4.170 -0.001 0.000 0.289 85 I C -0.357 175.742 176.117 -0.030 0.000 1.026 85 I CA -0.463 60.820 61.300 -0.027 0.000 1.078 85 I CB 2.289 40.273 38.000 -0.026 0.000 1.249 85 I HN 0.432 nan 8.210 nan 0.000 0.429 86 I N 8.500 129.057 120.570 -0.023 0.000 2.371 86 I HA 0.312 4.481 4.170 -0.001 0.000 0.282 86 I C -2.136 173.977 176.117 -0.007 0.000 1.031 86 I CA -1.696 59.590 61.300 -0.023 0.000 1.180 86 I CB 1.005 38.993 38.000 -0.020 0.000 1.336 86 I HN 0.275 nan 8.210 nan 0.000 0.467 87 P HA 0.146 nan 4.420 nan 0.000 0.276 87 P C -0.252 177.066 177.300 0.029 0.000 1.252 87 P CA -0.218 62.898 63.100 0.027 0.000 0.802 87 P CB 1.490 33.222 31.700 0.054 0.000 1.035 88 D N -0.216 120.207 120.400 0.039 0.000 2.183 88 D HA 0.046 4.685 4.640 -0.001 0.000 0.203 88 D C 1.120 177.417 176.300 -0.004 0.000 0.969 88 D CA 1.285 55.306 54.000 0.036 0.000 0.842 88 D CB 0.154 41.009 40.800 0.093 0.000 0.957 88 D HN 0.567 nan 8.370 nan 0.000 0.484 89 G N -0.615 108.212 108.800 0.045 0.000 2.690 89 G HA2 0.531 4.490 3.960 -0.001 0.000 0.291 89 G HA3 0.531 4.490 3.960 -0.001 0.000 0.291 89 G C -1.781 173.187 174.900 0.114 0.000 1.403 89 G CA -0.800 44.314 45.100 0.024 0.000 0.864 89 G HN 0.114 nan 8.290 nan 0.000 0.480 90 Y N -1.592 118.700 120.300 -0.013 0.000 2.656 90 Y HA 0.856 5.406 4.550 -0.000 0.000 0.334 90 Y C -1.045 174.856 175.900 0.002 0.000 1.179 90 Y CA -1.559 56.536 58.100 -0.008 0.000 1.050 90 Y CB 2.108 40.557 38.460 -0.018 0.000 1.308 90 Y HN 0.648 nan 8.280 nan 0.000 0.456 91 K N 3.075 123.546 120.400 0.119 0.000 2.670 91 K HA 0.308 4.628 4.320 -0.001 0.000 0.274 91 K C -2.346 174.322 176.600 0.115 0.000 1.068 91 K CA -0.601 55.721 56.287 0.059 0.000 0.967 91 K CB 1.407 33.897 32.500 -0.017 0.000 1.297 91 K HN 0.869 nan 8.250 nan 0.000 0.477 92 L N 7.192 128.503 121.223 0.146 0.000 2.268 92 L HA 0.488 4.827 4.340 -0.001 0.000 0.289 92 L C -1.050 175.856 176.870 0.060 0.000 1.064 92 L CA -0.218 54.679 54.840 0.095 0.000 0.824 92 L CB 0.518 42.634 42.059 0.095 0.000 1.202 92 L HN 0.754 nan 8.230 nan 0.000 0.433 93 I N 5.152 125.747 120.570 0.042 0.000 2.439 93 I HA 0.284 4.453 4.170 -0.001 0.000 0.285 93 I C 0.283 176.414 176.117 0.023 0.000 1.021 93 I CA -0.144 61.173 61.300 0.028 0.000 1.091 93 I CB 0.675 38.688 38.000 0.022 0.000 1.242 93 I HN 0.727 nan 8.210 nan 0.000 0.439 94 D N 4.077 124.489 120.400 0.019 0.000 3.845 94 D HA -0.340 4.300 4.640 -0.001 0.000 0.144 94 D C 0.221 176.531 176.300 0.016 0.000 0.889 94 D CA 2.032 56.041 54.000 0.015 0.000 1.096 94 D CB -0.309 40.498 40.800 0.013 0.000 0.515 94 D HN 0.809 nan 8.370 nan 0.000 0.525 95 N N -0.179 118.530 118.700 0.014 0.000 2.273 95 N HA 0.226 4.966 4.740 -0.001 0.000 0.231 95 N C -1.027 174.492 175.510 0.015 0.000 1.134 95 N CA -0.127 52.931 53.050 0.013 0.000 0.856 95 N CB 0.780 39.272 38.487 0.010 0.000 1.068 95 N HN -0.029 nan 8.380 nan 0.000 0.510 96 S N 0.981 116.692 115.700 0.019 0.000 2.451 96 S HA 0.350 4.820 4.470 -0.001 0.000 0.301 96 S C -0.744 173.874 174.600 0.030 0.000 1.116 96 S CA -0.610 57.603 58.200 0.022 0.000 1.093 96 S CB 1.543 64.755 63.200 0.021 0.000 1.017 96 S HN 0.192 nan 8.310 nan 0.000 0.482 97 L N 4.890 126.131 121.223 0.031 0.000 2.318 97 L HA 0.529 4.869 4.340 -0.001 0.000 0.277 97 L C -1.143 175.756 176.870 0.048 0.000 1.008 97 L CA -0.614 54.253 54.840 0.045 0.000 0.846 97 L CB 0.493 42.572 42.059 0.033 0.000 1.220 97 L HN 0.656 nan 8.230 nan 0.000 0.423 98 I N 5.149 125.754 120.570 0.059 0.000 2.471 98 I HA 0.093 4.263 4.170 -0.001 0.000 0.286 98 I C -0.524 175.638 176.117 0.075 0.000 1.079 98 I CA -0.102 61.230 61.300 0.053 0.000 1.398 98 I CB 0.932 38.955 38.000 0.039 0.000 1.403 98 I HN 0.357 nan 8.210 nan 0.000 0.530 99 L N 7.949 129.206 121.223 0.057 0.000 2.356 99 L HA 0.487 4.827 4.340 -0.001 0.000 0.277 99 L C -0.664 176.233 176.870 0.044 0.000 0.996 99 L CA -0.395 54.483 54.840 0.062 0.000 0.822 99 L CB 1.692 43.774 42.059 0.038 0.000 1.256 99 L HN 0.435 nan 8.230 nan 0.000 0.413 100 L N 3.907 125.161 121.223 0.052 0.000 2.313 100 L HA 0.571 4.911 4.340 -0.001 0.000 0.283 100 L C -0.874 176.021 176.870 0.041 0.000 1.013 100 L CA -0.359 54.505 54.840 0.041 0.000 0.816 100 L CB 1.623 43.708 42.059 0.043 0.000 1.236 100 L HN 0.568 nan 8.230 nan 0.000 0.419 101 E N 4.576 124.795 120.200 0.031 0.000 2.176 101 E HA 0.376 4.726 4.350 -0.001 0.000 0.267 101 E C -0.936 175.705 176.600 0.068 0.000 0.893 101 E CA -0.306 56.122 56.400 0.047 0.000 0.761 101 E CB 2.272 31.987 29.700 0.025 0.000 1.133 101 E HN 0.732 nan 8.360 nan 0.000 0.409 102 C N 1.885 121.237 119.300 0.088 0.000 2.779 102 C HA 0.978 5.437 4.460 -0.001 0.000 0.314 102 C C -0.608 174.469 174.990 0.145 0.000 1.231 102 C CA -0.933 58.111 59.018 0.043 0.000 1.652 102 C CB 0.105 27.852 27.740 0.011 0.000 2.198 102 C HN 0.737 nan 8.230 nan 0.000 0.483 103 F N -0.506 119.435 119.950 -0.015 0.000 2.741 103 F HA 0.834 5.360 4.527 -0.001 0.000 0.313 103 F C -1.707 174.067 175.800 -0.043 0.000 1.153 103 F CA -1.262 56.722 58.000 -0.027 0.000 0.931 103 F CB 0.935 39.895 39.000 -0.067 0.000 1.335 103 F HN 0.529 nan 8.300 nan 0.000 0.460 104 V N 2.375 122.420 119.914 0.219 0.000 2.588 104 V HA 0.760 4.880 4.120 -0.001 0.000 0.304 104 V C -0.712 175.508 176.094 0.210 0.000 1.042 104 V CA -0.633 61.667 62.300 0.001 0.000 0.877 104 V CB 1.741 33.271 31.823 -0.488 0.000 0.996 104 V HN 0.768 nan 8.190 nan 0.000 0.425 105 R N 2.062 122.723 120.500 0.268 0.000 2.673 105 R HA 0.558 4.897 4.340 -0.001 0.000 0.281 105 R C 0.185 176.620 176.300 0.225 0.000 0.991 105 R CA -0.562 55.709 56.100 0.284 0.000 0.896 105 R CB 2.188 32.710 30.300 0.369 0.000 1.201 105 R HN 0.664 nan 8.270 nan 0.000 0.457 106 S N -0.286 115.515 115.700 0.170 0.000 2.524 106 S HA 0.025 4.495 4.470 -0.001 0.000 0.215 106 S C 0.677 175.342 174.600 0.109 0.000 0.986 106 S CA 0.077 58.352 58.200 0.126 0.000 0.911 106 S CB 0.482 63.763 63.200 0.135 0.000 0.805 106 S HN 0.751 nan 8.310 nan 0.000 0.501 107 T N -0.703 113.930 114.554 0.131 0.000 2.887 107 T HA 0.480 4.829 4.350 -0.001 0.000 0.288 107 T C -2.667 172.112 174.700 0.133 0.000 1.021 107 T CA -2.067 60.093 62.100 0.100 0.000 1.000 107 T CB 1.981 70.899 68.868 0.084 0.000 1.034 107 T HN -0.279 nan 8.240 nan 0.000 0.467 108 P HA -0.007 nan 4.420 nan 0.000 0.216 108 P C 1.665 179.056 177.300 0.152 0.000 1.150 108 P CA 1.385 64.534 63.100 0.081 0.000 0.837 108 P CB -0.178 31.527 31.700 0.008 0.000 0.786 109 A N 0.211 123.095 122.820 0.107 0.000 1.902 109 A HA -0.186 4.134 4.320 -0.001 0.000 0.217 109 A C 2.386 180.036 177.584 0.109 0.000 1.181 109 A CA 2.391 54.486 52.037 0.096 0.000 0.623 109 A CB -1.617 17.420 19.000 0.062 0.000 0.818 109 A HN 0.346 nan 8.150 nan 0.000 0.443 110 S N -1.330 114.439 115.700 0.116 0.000 2.406 110 S HA -0.125 4.345 4.470 -0.001 0.000 0.228 110 S C 1.821 176.486 174.600 0.108 0.000 1.020 110 S CA 1.180 59.432 58.200 0.087 0.000 0.965 110 S CB -0.754 62.496 63.200 0.083 0.000 0.798 110 S HN 0.510 nan 8.310 nan 0.000 0.488 111 F N 2.594 122.598 119.950 0.090 0.000 2.069 111 F HA -0.077 4.449 4.527 -0.000 0.000 0.298 111 F C 2.657 178.566 175.800 0.182 0.000 1.113 111 F CA 2.096 60.219 58.000 0.205 0.000 1.214 111 F CB -0.367 38.749 39.000 0.193 0.000 0.978 111 F HN 0.281 nan 8.300 nan 0.000 0.474 112 E N 0.422 120.840 120.200 0.364 0.000 2.077 112 E HA -0.290 4.060 4.350 -0.001 0.000 0.193 112 E C 2.328 178.996 176.600 0.113 0.000 0.989 112 E CA 1.353 57.906 56.400 0.255 0.000 0.800 112 E CB -0.246 29.577 29.700 0.205 0.000 0.746 112 E HN 0.450 nan 8.360 nan 0.000 0.452 113 K N 0.754 121.179 120.400 0.041 0.000 2.032 113 K HA -0.248 4.071 4.320 -0.001 0.000 0.209 113 K C 2.244 178.766 176.600 -0.129 0.000 1.048 113 K CA 1.895 58.167 56.287 -0.025 0.000 0.927 113 K CB -0.085 32.400 32.500 -0.025 0.000 0.712 113 K HN -0.135 nan 8.250 nan 0.000 0.441 114 K N 0.365 120.593 120.400 -0.287 0.000 2.057 114 K HA -0.134 4.186 4.320 -0.001 0.000 0.206 114 K C 1.842 178.045 176.600 -0.661 0.000 1.050 114 K CA 1.406 57.332 56.287 -0.601 0.000 0.935 114 K CB -0.604 31.297 32.500 -0.997 0.000 0.715 114 K HN 0.220 nan 8.250 nan 0.000 0.439 115 F N 0.408 120.012 119.950 -0.577 0.000 2.095 115 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 115 F C 1.595 177.340 175.800 -0.092 0.000 1.104 115 F CA 1.464 59.360 58.000 -0.172 0.000 1.232 115 F CB -0.166 38.830 39.000 -0.007 0.000 0.987 115 F HN -0.001 nan 8.300 nan 0.000 0.475 116 I N 0.700 121.299 120.570 0.047 0.000 2.315 116 I HA -0.241 3.929 4.170 -0.001 0.000 0.248 116 I C 2.247 178.302 176.117 -0.104 0.000 1.117 116 I CA 1.418 62.725 61.300 0.011 0.000 1.404 116 I CB -0.889 37.158 38.000 0.078 0.000 1.071 116 I HN 0.188 nan 8.210 nan 0.000 0.419 117 E N 0.198 120.312 120.200 -0.142 0.000 2.051 117 E HA -0.237 4.112 4.350 -0.001 0.000 0.192 117 E C 1.733 178.233 176.600 -0.167 0.000 0.991 117 E CA 1.473 57.787 56.400 -0.144 0.000 0.799 117 E CB -0.118 29.486 29.700 -0.160 0.000 0.748 117 E HN 0.426 nan 8.360 nan 0.000 0.449 118 D N -0.265 119.993 120.400 -0.237 0.000 2.144 118 D HA -0.099 4.541 4.640 -0.001 0.000 0.200 118 D C 1.933 178.101 176.300 -0.219 0.000 0.978 118 D CA 1.160 55.035 54.000 -0.209 0.000 0.833 118 D CB -0.355 40.327 40.800 -0.198 0.000 0.961 118 D HN 0.061 nan 8.370 nan 0.000 0.470 119 T N 1.082 115.447 114.554 -0.314 0.000 2.652 119 T HA -0.134 4.215 4.350 -0.001 0.000 0.267 119 T C 1.583 176.206 174.700 -0.127 0.000 1.039 119 T CA 1.195 63.143 62.100 -0.254 0.000 1.153 119 T CB -0.249 68.451 68.868 -0.279 0.000 0.863 119 T HN 0.116 nan 8.240 nan 0.000 0.428 120 N N 1.006 119.645 118.700 -0.102 0.000 2.166 120 N HA -0.061 4.679 4.740 -0.001 0.000 0.186 120 N C 1.754 177.229 175.510 -0.058 0.000 1.019 120 N CA 0.850 53.863 53.050 -0.062 0.000 0.856 120 N CB -0.313 38.144 38.487 -0.049 0.000 0.993 120 N HN 0.431 nan 8.380 nan 0.000 0.426 121 K N 0.438 120.795 120.400 -0.072 0.000 2.032 121 K HA -0.121 4.199 4.320 -0.001 0.000 0.209 121 K C 1.586 178.157 176.600 -0.048 0.000 1.048 121 K CA 1.052 57.304 56.287 -0.058 0.000 0.927 121 K CB -0.040 32.420 32.500 -0.065 0.000 0.712 121 K HN -0.029 nan 8.250 nan 0.000 0.441 122 L N 0.763 121.953 121.223 -0.055 0.000 2.072 122 L HA -0.018 4.322 4.340 -0.001 0.000 0.205 122 L C 2.444 179.295 176.870 -0.031 0.000 1.079 122 L CA 1.791 56.607 54.840 -0.040 0.000 0.752 122 L CB -1.108 40.924 42.059 -0.045 0.000 0.906 122 L HN 0.235 nan 8.230 nan 0.000 0.436 123 A N -1.626 121.173 122.820 -0.035 0.000 1.978 123 A HA -0.256 4.064 4.320 -0.001 0.000 0.220 123 A C 2.467 180.040 177.584 -0.018 0.000 1.170 123 A CA 1.755 53.778 52.037 -0.023 0.000 0.636 123 A CB -1.301 17.686 19.000 -0.022 0.000 0.810 123 A HN 0.532 nan 8.150 nan 0.000 0.448 124 C N -0.530 118.757 119.300 -0.022 0.000 2.410 124 C HA -0.080 4.380 4.460 -0.001 0.000 0.281 124 C C 2.298 177.278 174.990 -0.016 0.000 1.318 124 C CA 1.127 60.134 59.018 -0.019 0.000 1.776 124 C CB -1.385 26.342 27.740 -0.022 0.000 1.942 124 C HN 0.785 nan 8.230 nan 0.000 0.508 125 I N -1.719 118.841 120.570 -0.016 0.000 3.956 125 I HA 0.181 4.350 4.170 -0.001 0.000 0.333 125 I C 2.313 178.424 176.117 -0.010 0.000 1.302 125 I CA 0.183 61.474 61.300 -0.014 0.000 1.122 125 I CB -0.618 37.371 38.000 -0.017 0.000 1.013 125 I HN 0.090 nan 8.210 nan 0.000 0.405 126 R N 2.128 122.623 120.500 -0.008 0.000 2.094 126 R HA -0.207 4.133 4.340 -0.001 0.000 0.239 126 R C 1.932 178.230 176.300 -0.003 0.000 1.137 126 R CA 2.542 58.639 56.100 -0.004 0.000 0.943 126 R CB -0.226 30.073 30.300 -0.003 0.000 0.850 126 R HN 0.535 nan 8.270 nan 0.000 0.433 127 E N -0.105 120.093 120.200 -0.004 0.000 2.106 127 E HA -0.162 4.188 4.350 -0.001 0.000 0.192 127 E C 1.733 178.330 176.600 -0.005 0.000 0.984 127 E CA 1.111 57.509 56.400 -0.003 0.000 0.806 127 E CB -0.079 29.619 29.700 -0.003 0.000 0.750 127 E HN 0.449 nan 8.360 nan 0.000 0.458 128 D N 0.911 121.307 120.400 -0.007 0.000 2.117 128 D HA -0.139 4.501 4.640 -0.001 0.000 0.197 128 D C 2.129 178.425 176.300 -0.008 0.000 0.987 128 D CA 0.878 54.874 54.000 -0.008 0.000 0.829 128 D CB -0.091 40.703 40.800 -0.011 0.000 0.961 128 D HN 0.171 nan 8.370 nan 0.000 0.460 129 L N 0.719 121.938 121.223 -0.007 0.000 2.109 129 L HA -0.076 4.264 4.340 -0.001 0.000 0.207 129 L C 2.614 179.482 176.870 -0.003 0.000 1.086 129 L CA 0.807 55.644 54.840 -0.006 0.000 0.760 129 L CB -0.352 41.704 42.059 -0.005 0.000 0.910 129 L HN -0.052 nan 8.230 nan 0.000 0.437 130 A N 0.240 123.059 122.820 -0.002 0.000 1.940 130 A HA -0.194 4.126 4.320 -0.001 0.000 0.219 130 A C 2.306 179.890 177.584 -0.001 0.000 1.176 130 A CA 2.050 54.087 52.037 0.000 0.000 0.631 130 A CB -0.958 18.043 19.000 0.001 0.000 0.814 130 A HN 0.349 nan 8.150 nan 0.000 0.446 131 V N -3.254 116.659 119.914 -0.002 0.000 2.667 131 V HA 0.170 4.289 4.120 -0.001 0.000 0.252 131 V C 2.080 178.172 176.094 -0.003 0.000 1.065 131 V CA 1.624 63.922 62.300 -0.002 0.000 1.083 131 V CB -0.975 30.846 31.823 -0.003 0.000 0.692 131 V HN 0.544 nan 8.190 nan 0.000 0.468 132 A N 0.018 122.836 122.820 -0.004 0.000 2.337 132 A HA 0.537 4.857 4.320 -0.001 0.000 0.227 132 A C 1.911 179.494 177.584 -0.002 0.000 1.259 132 A CA 0.675 52.709 52.037 -0.004 0.000 0.870 132 A CB -0.975 18.021 19.000 -0.007 0.000 0.927 132 A HN 1.736 nan 8.150 nan 0.000 0.497 133 G N -1.187 107.612 108.800 -0.000 0.000 2.153 133 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.252 133 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.252 133 G C 0.322 175.224 174.900 0.003 0.000 0.994 133 G CA 0.533 45.634 45.100 0.001 0.000 0.698 133 G HN 1.759 nan 8.290 nan 0.000 0.521 134 V N 0.335 120.251 119.914 0.002 0.000 2.417 134 V HA 0.852 4.972 4.120 -0.001 0.000 0.291 134 V C 0.348 176.446 176.094 0.006 0.000 1.024 134 V CA 0.363 62.666 62.300 0.005 0.000 0.861 134 V CB 1.845 33.671 31.823 0.004 0.000 0.985 134 V HN 0.993 nan 8.190 nan 0.000 0.436 135 T N 7.196 121.756 114.554 0.009 0.000 2.728 135 T HA 0.436 4.786 4.350 -0.001 0.000 0.296 135 T C -0.391 174.316 174.700 0.012 0.000 0.940 135 T CA -0.474 61.632 62.100 0.010 0.000 1.013 135 T CB 0.546 69.420 68.868 0.010 0.000 0.912 135 T HN 0.932 nan 8.240 nan 0.000 0.484 136 L N 6.236 127.466 121.223 0.010 0.000 2.455 136 L HA 0.442 4.781 4.340 -0.001 0.000 0.272 136 L C -0.532 176.348 176.870 0.015 0.000 1.174 136 L CA 0.337 55.184 54.840 0.012 0.000 0.869 136 L CB 0.695 42.758 42.059 0.006 0.000 1.130 136 L HN 0.524 nan 8.230 nan 0.000 0.474 137 V N 7.684 127.610 119.914 0.020 0.000 2.250 137 V HA 0.363 4.482 4.120 -0.001 0.000 0.268 137 V C -2.183 173.924 176.094 0.022 0.000 1.043 137 V CA -1.173 61.140 62.300 0.022 0.000 0.814 137 V CB 0.755 32.593 31.823 0.025 0.000 1.072 137 V HN 0.748 nan 8.190 nan 0.000 0.451 138 P HA 0.489 nan 4.420 nan 0.000 0.293 138 P C -0.708 176.599 177.300 0.012 0.000 1.300 138 P CA -0.173 62.931 63.100 0.007 0.000 0.792 138 P CB 1.434 33.129 31.700 -0.008 0.000 0.925 139 I N 3.323 123.901 120.570 0.013 0.000 2.436 139 I HA 0.344 4.514 4.170 -0.001 0.000 0.289 139 I C -0.307 175.814 176.117 0.007 0.000 1.010 139 I CA -1.188 60.128 61.300 0.026 0.000 1.098 139 I CB 2.385 40.406 38.000 0.036 0.000 1.266 139 I HN -0.024 nan 8.210 nan 0.000 0.434 140 V N 4.334 124.253 119.914 0.008 0.000 2.334 140 V HA 0.230 4.349 4.120 -0.001 0.000 0.281 140 V C -0.599 175.564 176.094 0.114 0.000 1.016 140 V CA -0.398 61.885 62.300 -0.028 0.000 0.832 140 V CB 1.611 33.204 31.823 -0.383 0.000 0.999 140 V HN 0.655 nan 8.190 nan 0.000 0.439 141 D N 4.339 124.753 120.400 0.023 0.000 2.467 141 D HA 0.460 5.100 4.640 -0.001 0.000 0.220 141 D C 0.480 176.569 176.300 -0.351 0.000 1.103 141 D CA 0.001 53.973 54.000 -0.047 0.000 0.886 141 D CB 1.184 41.961 40.800 -0.038 0.000 1.025 141 D HN 0.635 nan 8.370 nan 0.000 0.514 142 G N 3.174 111.717 108.800 -0.429 0.000 2.353 142 G HA2 0.512 4.471 3.960 -0.001 0.000 0.284 142 G HA3 0.512 4.471 3.960 -0.001 0.000 0.284 142 G C -0.155 174.539 174.900 -0.343 0.000 1.172 142 G CA -0.625 43.746 45.100 -1.215 0.000 0.854 142 G HN 0.420 nan 8.290 nan 0.000 0.485 143 R N 0.935 121.210 120.500 -0.375 0.000 2.803 143 R HA 0.409 4.748 4.340 -0.001 0.000 0.276 143 R C 0.086 176.444 176.300 0.097 0.000 0.978 143 R CA -0.764 55.305 56.100 -0.053 0.000 0.939 143 R CB 1.836 32.049 30.300 -0.145 0.000 1.179 143 R HN 0.522 nan 8.270 nan 0.000 0.472 144 C N -0.070 119.248 119.300 0.029 0.000 2.780 144 C HA 0.179 4.639 4.460 -0.001 0.000 0.267 144 C C 0.123 175.071 174.990 -0.071 0.000 1.266 144 C CA -0.167 58.856 59.018 0.007 0.000 1.709 144 C CB -1.226 26.468 27.740 -0.077 0.000 1.975 144 C HN 0.878 nan 8.230 nan 0.000 0.582 145 D N -2.487 117.826 120.400 -0.145 0.000 2.664 145 D HA 0.223 4.863 4.640 -0.001 0.000 0.292 145 D C -0.634 175.490 176.300 -0.294 0.000 1.214 145 D CA -0.700 53.195 54.000 -0.175 0.000 0.932 145 D CB 0.250 41.044 40.800 -0.011 0.000 1.420 145 D HN 0.085 nan 8.370 nan 0.000 0.471 146 Y N -0.441 119.890 120.300 0.051 0.000 2.532 146 Y HA 0.241 4.790 4.550 -0.001 0.000 0.283 146 Y C -0.022 175.889 175.900 0.018 0.000 1.181 146 Y CA -0.522 57.602 58.100 0.039 0.000 1.256 146 Y CB 0.128 38.615 38.460 0.045 0.000 1.112 146 Y HN 0.115 nan 8.280 nan 0.000 0.521 147 D N 2.080 122.533 120.400 0.088 0.000 2.372 147 D HA 0.092 4.732 4.640 -0.001 0.000 0.243 147 D C -0.034 176.271 176.300 0.008 0.000 1.121 147 D CA 0.350 54.374 54.000 0.041 0.000 0.898 147 D CB 0.674 41.485 40.800 0.018 0.000 1.202 147 D HN 0.433 nan 8.370 nan 0.000 0.428 148 N N -1.865 116.823 118.700 -0.019 0.000 2.823 148 N HA 0.017 4.756 4.740 -0.001 0.000 0.251 148 N C 0.188 175.610 175.510 -0.148 0.000 1.392 148 N CA -0.588 52.432 53.050 -0.051 0.000 0.864 148 N CB 1.270 39.783 38.487 0.044 0.000 1.481 148 N HN 0.192 nan 8.380 nan 0.000 0.508 149 S N -0.530 114.971 115.700 -0.332 0.000 2.515 149 S HA 0.009 4.479 4.470 -0.001 0.000 0.231 149 S C 0.762 175.038 174.600 -0.540 0.000 0.987 149 S CA 0.389 58.305 58.200 -0.473 0.000 0.936 149 S CB -0.722 62.107 63.200 -0.618 0.000 0.766 149 S HN 0.475 nan 8.310 nan 0.000 0.528 150 F N 1.257 121.162 119.950 -0.074 0.000 2.789 150 F HA 0.513 5.040 4.527 -0.001 0.000 0.300 150 F C 1.026 176.764 175.800 -0.104 0.000 1.132 150 F CA -0.028 57.920 58.000 -0.087 0.000 1.404 150 F CB -0.240 38.697 39.000 -0.105 0.000 1.114 150 F HN 0.165 nan 8.300 nan 0.000 0.584 151 M N 0.583 120.171 119.600 -0.020 0.000 2.326 151 M HA 0.351 4.831 4.480 -0.001 0.000 0.292 151 M C -2.560 173.657 176.300 -0.140 0.000 1.081 151 M CA -1.976 53.267 55.300 -0.095 0.000 0.919 151 M CB 2.452 34.965 32.600 -0.144 0.000 1.634 151 M HN -0.347 nan 8.290 nan 0.000 0.451 152 P HA 0.035 nan 4.420 nan 0.000 0.269 152 P C 0.136 177.256 177.300 -0.300 0.000 1.209 152 P CA 0.107 63.070 63.100 -0.228 0.000 0.776 152 P CB 0.630 32.144 31.700 -0.309 0.000 0.876 153 E N 2.505 122.630 120.200 -0.125 0.000 2.097 153 E HA -0.192 4.157 4.350 -0.001 0.000 0.196 153 E C 1.527 178.130 176.600 0.005 0.000 1.000 153 E CA 1.365 57.746 56.400 -0.031 0.000 0.804 153 E CB -0.262 29.459 29.700 0.035 0.000 0.740 153 E HN 0.661 nan 8.360 nan 0.000 0.454 154 W N 0.081 121.401 121.300 0.034 0.000 2.363 154 W HA -0.050 4.610 4.660 -0.000 0.000 0.296 154 W C 1.771 178.350 176.519 0.100 0.000 1.212 154 W CA 0.984 58.357 57.345 0.046 0.000 1.260 154 W CB -0.801 28.645 29.460 -0.025 0.000 1.131 154 W HN 0.095 nan 8.180 nan 0.000 0.530 155 A N 1.536 123.703 122.820 -1.089 0.000 1.929 155 A HA -0.215 4.104 4.320 -0.001 0.000 0.216 155 A C 2.113 179.528 177.584 -0.282 0.000 1.176 155 A CA 1.603 53.023 52.037 -1.028 0.000 0.628 155 A CB -1.167 16.992 19.000 -1.402 0.000 0.816 155 A HN 0.386 nan 8.150 nan 0.000 0.444 156 N N -0.596 117.979 118.700 -0.208 0.000 2.084 156 N HA -0.173 4.566 4.740 -0.001 0.000 0.190 156 N C 1.596 177.160 175.510 0.090 0.000 1.030 156 N CA 1.750 54.771 53.050 -0.047 0.000 0.849 156 N CB -0.443 38.025 38.487 -0.033 0.000 1.012 156 N HN 0.419 nan 8.380 nan 0.000 0.423 157 F N 1.789 121.751 119.950 0.020 0.000 2.102 157 F HA -0.131 4.396 4.527 -0.001 0.000 0.298 157 F C 2.433 178.295 175.800 0.102 0.000 1.105 157 F CA 1.538 59.581 58.000 0.071 0.000 1.239 157 F CB -0.297 38.754 39.000 0.086 0.000 0.991 157 F HN -0.025 nan 8.300 nan 0.000 0.474 158 K N 0.257 120.810 120.400 0.255 0.000 2.057 158 K HA -0.216 4.104 4.320 -0.001 0.000 0.207 158 K C 2.026 178.674 176.600 0.079 0.000 1.049 158 K CA 1.800 58.201 56.287 0.190 0.000 0.931 158 K CB -1.238 31.463 32.500 0.336 0.000 0.714 158 K HN 0.348 nan 8.250 nan 0.000 0.440 159 F N 1.178 121.097 119.950 -0.051 0.000 2.095 159 F HA -0.161 4.366 4.527 -0.001 0.000 0.298 159 F C 1.993 177.735 175.800 -0.097 0.000 1.104 159 F CA 1.734 59.692 58.000 -0.069 0.000 1.232 159 F CB -0.020 38.915 39.000 -0.109 0.000 0.987 159 F HN -0.006 nan 8.300 nan 0.000 0.475 160 R N -0.307 120.206 120.500 0.020 0.000 2.092 160 R HA -0.180 4.160 4.340 -0.001 0.000 0.231 160 R C 1.871 178.071 176.300 -0.167 0.000 1.119 160 R CA 1.657 57.693 56.100 -0.107 0.000 0.970 160 R CB -0.666 29.529 30.300 -0.174 0.000 0.864 160 R HN 0.352 nan 8.270 nan 0.000 0.440 161 D N 0.554 120.796 120.400 -0.263 0.000 2.117 161 D HA -0.115 4.525 4.640 -0.001 0.000 0.198 161 D C 1.780 178.065 176.300 -0.024 0.000 0.982 161 D CA 0.933 54.821 54.000 -0.186 0.000 0.828 161 D CB 0.110 40.767 40.800 -0.239 0.000 0.967 161 D HN 0.089 nan 8.370 nan 0.000 0.464 162 L N -0.110 121.070 121.223 -0.071 0.000 2.109 162 L HA -0.068 4.272 4.340 -0.001 0.000 0.207 162 L C 2.487 179.300 176.870 -0.095 0.000 1.086 162 L CA 0.484 55.279 54.840 -0.076 0.000 0.760 162 L CB -0.306 41.681 42.059 -0.120 0.000 0.910 162 L HN 0.181 nan 8.230 nan 0.000 0.437 163 L N -1.352 119.785 121.223 -0.142 0.000 2.046 163 L HA -0.239 4.101 4.340 -0.001 0.000 0.208 163 L C 2.558 179.426 176.870 -0.002 0.000 1.077 163 L CA 1.211 55.992 54.840 -0.097 0.000 0.747 163 L CB -0.530 41.467 42.059 -0.104 0.000 0.896 163 L HN 0.189 nan 8.230 nan 0.000 0.432 164 F N 1.171 121.064 119.950 -0.096 0.000 2.134 164 F HA -0.232 4.295 4.527 -0.001 0.000 0.299 164 F C 2.434 178.218 175.800 -0.026 0.000 1.097 164 F CA 1.644 59.607 58.000 -0.061 0.000 1.264 164 F CB -0.146 38.809 39.000 -0.075 0.000 1.001 164 F HN -0.138 nan 8.300 nan 0.000 0.479 165 K N -0.325 120.038 120.400 -0.063 0.000 2.147 165 K HA -0.169 4.150 4.320 -0.001 0.000 0.205 165 K C 1.914 178.454 176.600 -0.100 0.000 1.049 165 K CA 1.323 57.546 56.287 -0.107 0.000 0.936 165 K CB -0.415 32.085 32.500 0.001 0.000 0.722 165 K HN 0.236 nan 8.250 nan 0.000 0.446 166 L N 0.798 121.978 121.223 -0.072 0.000 2.109 166 L HA -0.087 4.252 4.340 -0.001 0.000 0.207 166 L C 1.989 178.848 176.870 -0.018 0.000 1.086 166 L CA 1.168 55.994 54.840 -0.023 0.000 0.760 166 L CB -0.447 41.596 42.059 -0.028 0.000 0.910 166 L HN 0.113 nan 8.230 nan 0.000 0.437 167 L N -0.660 120.499 121.223 -0.108 0.000 2.046 167 L HA -0.186 4.153 4.340 -0.001 0.000 0.208 167 L C 2.315 179.063 176.870 -0.203 0.000 1.077 167 L CA 1.707 56.465 54.840 -0.136 0.000 0.747 167 L CB -0.564 41.411 42.059 -0.140 0.000 0.896 167 L HN 0.336 nan 8.230 nan 0.000 0.432 168 E N -1.483 118.508 120.200 -0.348 0.000 2.077 168 E HA -0.284 4.066 4.350 -0.001 0.000 0.193 168 E C 2.073 178.595 176.600 -0.130 0.000 0.989 168 E CA 1.527 57.745 56.400 -0.303 0.000 0.800 168 E CB -0.397 29.074 29.700 -0.381 0.000 0.746 168 E HN 0.629 nan 8.360 nan 0.000 0.452 169 Y N 1.431 121.628 120.300 -0.172 0.000 2.256 169 Y HA -0.190 4.359 4.550 -0.001 0.000 0.288 169 Y C 1.971 177.796 175.900 -0.124 0.000 1.155 169 Y CA 1.554 59.579 58.100 -0.126 0.000 1.203 169 Y CB 0.087 38.488 38.460 -0.098 0.000 0.980 169 Y HN -0.069 nan 8.280 nan 0.000 0.530 170 S N 0.172 115.815 115.700 -0.095 0.000 2.526 170 S HA 0.303 4.772 4.470 -0.001 0.000 0.247 170 S C -0.383 174.141 174.600 -0.126 0.000 1.076 170 S CA -0.638 57.483 58.200 -0.133 0.000 1.105 170 S CB -0.879 62.299 63.200 -0.037 0.000 0.793 170 S HN 0.497 nan 8.310 nan 0.000 0.458 171 N N 0.000 118.611 118.700 -0.149 0.000 1.763 171 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 171 N CA 0.000 52.982 53.050 -0.114 0.000 0.885 171 N CB 0.000 38.425 38.487 -0.104 0.000 1.341 171 N HN 0.000 nan 8.380 nan 0.000 0.667